For BMRB entry 19955: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.222 0.174 RESID 790 (M): CA 55.378 55.378 55.219 0.159 RESID 790 (M): CB 32.960 32.960 32.480 0.479 RESID 791 (S): N 118.373 118.373 116.672 1.701 RESID 791 (S): HA 4.362 4.362 4.788 -0.426 RESID 791 (S): C 175.043 175.043 174.256 0.787 RESID 791 (S): CA 58.532 58.532 58.137 0.395 RESID 791 (S): CB 63.749 63.749 64.823 -1.074 RESID 791 (S): H 8.657 8.657 8.222 0.435 RESID 792 (G): N 111.254 111.254 113.626 -2.372 RESID 792 (G): C 174.362 174.362 174.697 -0.335 RESID 792 (G): CA 45.539 45.539 44.760 0.779 RESID 792 (G): H 8.560 8.560 8.519 0.041 RESID 793 (S): N 115.369 115.369 116.718 -1.349 RESID 793 (S): HA 4.409 4.409 4.435 -0.026 RESID 793 (S): C 174.396 174.396 174.606 -0.210 RESID 793 (S): CA 58.485 58.485 58.444 0.042 RESID 793 (S): CB 63.845 63.845 63.983 -0.138 RESID 793 (S): H 8.102 8.102 8.238 -0.136 RESID 794 (E): N 122.660 122.660 122.841 -0.181 RESID 794 (E): HA 4.210 4.210 4.346 -0.136 RESID 794 (E): C 175.970 175.970 177.120 -1.150 RESID 794 (E): CA 56.849 56.849 56.420 0.429 RESID 794 (E): CB 30.261 30.261 30.255 0.006 RESID 794 (E): H 8.565 8.565 8.438 0.127 RESID 795 (M): N 119.544 119.544 119.996 -0.452 RESID 795 (M): HA 4.653 4.653 4.729 -0.076 RESID 795 (M): C 175.590 175.590 175.984 -0.394 RESID 795 (M): CA 55.135 55.135 55.895 -0.760 RESID 795 (M): CB 32.378 32.378 33.833 -1.455 RESID 795 (M): H 8.156 8.156 8.440 -0.284 RESID 796 (R): N 122.177 122.177 119.434 2.743 RESID 796 (R): HA 4.911 4.911 5.073 -0.162 RESID 796 (R): C 173.378 173.378 174.311 -0.933 RESID 796 (R): CA 52.935 52.935 53.077 -0.142 RESID 796 (R): CB 32.172 32.172 31.808 0.364 RESID 796 (R): H 8.358 8.358 8.426 -0.068 RESID 797 (P): HA 4.696 4.696 4.169 0.527 RESID 797 (P): C 175.805 175.805 175.127 0.678 RESID 797 (P): CA 62.157 62.157 62.551 -0.394 RESID 797 (P): CB 32.377 32.377 31.762 0.615 RESID 798 (A): N 123.383 123.383 126.219 -2.836 RESID 798 (A): HA 4.699 4.699 5.174 -0.475 RESID 798 (A): C 173.534 173.534 175.487 -1.953 RESID 798 (A): CA 50.823 50.823 49.591 1.232 RESID 798 (A): CB 23.723 23.723 23.015 0.708 RESID 798 (A): H 8.820 8.820 9.116 -0.296 RESID 799 (R): N 118.968 118.968 122.391 -3.423 RESID 799 (R): HA 5.341 5.341 4.645 0.696 RESID 799 (R): C 176.215 176.215 175.107 1.108 RESID 799 (R): CA 53.122 53.122 54.092 -0.970 RESID 799 (R): CB 34.439 34.439 33.465 0.974 RESID 799 (R): H 8.803 8.803 8.432 0.371 RESID 800 (A): N 128.073 128.073 130.146 -2.073 RESID 800 (A): HA 4.537 4.537 4.502 0.035 RESID 800 (A): C 178.146 178.146 176.797 1.349 RESID 800 (A): CA 52.208 52.208 51.982 0.226 RESID 800 (A): CB 18.654 18.654 19.075 -0.421 RESID 800 (A): H 9.037 9.037 8.732 0.305 RESID 801 (K): N 127.334 127.334 127.260 0.074 RESID 801 (K): HA 3.758 3.758 3.872 -0.114 RESID 801 (K): C 174.213 174.213 175.950 -1.737 RESID 801 (K): CA 57.344 57.344 58.564 -1.220 RESID 801 (K): CB 33.647 33.647 32.981 0.666 RESID 801 (K): H 9.291 9.291 8.565 0.726 RESID 802 (F): N 111.696 111.696 115.132 -3.436 RESID 802 (F): HA 4.741 4.741 4.667 0.074 RESID 802 (F): C 173.408 173.408 174.133 -0.725 RESID 802 (F): CA 53.369 53.369 56.400 -3.031 RESID 802 (F): CB 43.242 43.242 42.642 0.600 RESID 802 (F): H 7.069 7.069 7.622 -0.553 RESID 803 (D): N 117.498 117.498 119.746 -2.248 RESID 803 (D): HA 4.524 4.524 4.962 -0.438 RESID 803 (D): C 175.782 175.782 174.956 0.826 RESID 803 (D): CA 54.726 54.726 53.347 1.379 RESID 803 (D): CB 41.154 41.154 41.538 -0.384 RESID 803 (D): H 8.339 8.339 8.708 -0.369 RESID 804 (F): N 123.264 123.264 121.867 1.397 RESID 804 (F): HA 4.992 4.992 4.726 0.266 RESID 804 (F): C 173.750 173.750 173.746 0.004 RESID 804 (F): CA 56.221 56.221 56.711 -0.490 RESID 804 (F): CB 42.132 42.132 42.993 -0.861 RESID 804 (F): H 9.223 9.223 9.239 -0.016 RESID 805 (K): N 129.548 129.548 128.201 1.347 RESID 805 (K): HA 4.121 4.121 4.217 -0.096 RESID 805 (K): C 174.042 174.042 174.402 -0.360 RESID 805 (K): CA 54.368 54.368 54.667 -0.299 RESID 805 (K): CB 31.781 31.781 33.415 -1.634 RESID 805 (K): H 8.125 8.125 8.109 0.016 RESID 806 (A): N 127.231 127.231 126.997 0.234 RESID 806 (A): HA 3.882 3.882 3.956 -0.074 RESID 806 (A): C 178.066 178.066 176.982 1.084 RESID 806 (A): CA 51.598 51.598 52.476 -0.878 RESID 806 (A): CB 20.505 20.505 19.141 1.364 RESID 806 (A): H 7.291 7.291 8.179 -0.888 RESID 807 (Q): N 121.482 121.482 121.806 -0.324 RESID 807 (Q): HA 4.326 4.326 4.357 -0.031 RESID 807 (Q): C 175.927 175.927 176.537 -0.610 RESID 807 (Q): CA 56.206 56.206 56.548 -0.342 RESID 807 (Q): CB 30.942 30.942 30.080 0.862 RESID 807 (Q): H 9.375 9.375 9.002 0.373 RESID 808 (T): N 108.842 108.842 109.846 -1.004 RESID 808 (T): HA 4.661 4.661 4.643 0.018 RESID 808 (T): C 175.262 175.262 174.339 0.923 RESID 808 (T): CA 59.313 59.313 59.830 -0.517 RESID 808 (T): CB 71.810 71.810 71.287 0.523 RESID 808 (T): H 7.472 7.472 7.637 -0.165 RESID 809 (L): N 119.518 119.518 120.750 -1.232 RESID 809 (L): HA 4.200 4.200 4.135 0.065 RESID 809 (L): C 177.895 177.895 177.751 0.144 RESID 809 (L): CA 57.087 57.087 57.159 -0.072 RESID 809 (L): CB 41.901 41.901 41.855 0.047 RESID 809 (L): H 8.387 8.387 8.452 -0.065 RESID 810 (K): N 115.587 115.587 116.024 -0.437 RESID 810 (K): HA 4.230 4.230 4.049 0.181 RESID 810 (K): C 177.172 177.172 176.890 0.282 RESID 810 (K): CA 56.807 56.807 58.056 -1.248 RESID 810 (K): CB 33.059 33.059 32.513 0.546 RESID 810 (K): H 7.707 7.707 7.984 -0.277 RESID 811 (E): N 119.522 119.522 117.836 1.686 RESID 811 (E): HA 4.699 4.699 4.317 0.382 RESID 811 (E): C 174.240 174.240 175.475 -1.235 RESID 811 (E): CA 55.419 55.419 56.648 -1.229 RESID 811 (E): CB 32.354 32.354 30.496 1.858 RESID 811 (E): H 7.244 7.244 7.411 -0.167 RESID 812 (L): N 126.910 126.910 124.148 2.762 RESID 812 (L): C 172.269 172.269 175.073 -2.804 RESID 812 (L): CA 50.511 50.511 51.225 -0.714 RESID 812 (L): CB 45.092 45.092 42.792 2.300 RESID 812 (L): H 9.168 9.168 8.536 0.632 RESID 813 (P): HA 4.437 4.437 4.623 -0.186 RESID 813 (P): C 176.755 176.755 175.504 1.251 RESID 813 (P): CA 62.546 62.546 62.224 0.322 RESID 813 (P): CB 31.975 31.975 32.436 -0.461 RESID 814 (L): N 118.726 118.726 122.797 -4.071 RESID 814 (L): HA 4.646 4.646 4.623 0.023 RESID 814 (L): C 176.452 176.452 175.335 1.117 RESID 814 (L): CA 53.391 53.391 54.219 -0.828 RESID 814 (L): CB 46.896 46.896 46.860 0.036 RESID 814 (L): H 8.532 8.532 8.978 -0.446 RESID 815 (Q): N 123.473 123.473 121.258 2.215 RESID 815 (Q): HA 4.751 4.751 4.599 0.152 RESID 815 (Q): C 174.820 174.820 174.640 0.180 RESID 815 (Q): CA 53.336 53.336 53.780 -0.444 RESID 815 (Q): CB 31.094 31.094 31.808 -0.714 RESID 815 (Q): H 8.938 8.938 8.562 0.376 RESID 816 (K): N 122.982 122.982 125.210 -2.228 RESID 816 (K): HA 3.115 3.115 3.795 -0.680 RESID 816 (K): C 177.030 177.030 177.585 -0.555 RESID 816 (K): CA 58.676 58.676 58.279 0.397 RESID 816 (K): CB 32.242 32.242 32.014 0.228 RESID 816 (K): H 8.888 8.888 8.961 -0.073 RESID 817 (G): N 115.370 115.370 115.242 0.128 RESID 817 (G): C 174.271 174.271 174.180 0.091 RESID 817 (G): CA 44.661 44.661 44.596 0.065 RESID 817 (G): H 8.870 8.870 8.776 0.094 RESID 818 (D): N 123.102 123.102 122.546 0.556 RESID 818 (D): HA 4.329 4.329 4.604 -0.275 RESID 818 (D): C 175.076 175.076 175.918 -0.842 RESID 818 (D): CA 55.595 55.595 54.653 0.943 RESID 818 (D): CB 41.538 41.538 41.694 -0.156 RESID 818 (D): H 8.468 8.468 8.339 0.129 RESID 819 (I): N 121.053 121.053 124.945 -3.892 RESID 819 (I): HA 4.820 4.820 4.578 0.242 RESID 819 (I): C 175.630 175.630 175.696 -0.066 RESID 819 (I): CA 58.602 58.602 59.373 -0.771 RESID 819 (I): CB 36.541 36.541 37.494 -0.953 RESID 819 (I): H 8.286 8.286 8.280 0.006 RESID 820 (V): N 124.554 124.554 119.082 5.472 RESID 820 (V): HA 4.679 4.679 5.218 -0.539 RESID 820 (V): C 172.751 172.751 174.056 -1.305 RESID 820 (V): CA 57.861 57.861 59.128 -1.267 RESID 820 (V): CB 34.372 34.372 35.766 -1.393 RESID 820 (V): H 8.717 8.717 8.943 -0.226 RESID 821 (Y): N 120.296 120.296 121.760 -1.464 RESID 821 (Y): HA 4.803 4.803 5.314 -0.511 RESID 821 (Y): C 175.760 175.760 176.191 -0.431 RESID 821 (Y): CA 56.838 56.838 56.195 0.643 RESID 821 (Y): CB 40.132 40.132 40.586 -0.453 RESID 821 (Y): H 8.360 8.360 8.696 -0.336 RESID 822 (I): N 123.440 123.440 125.351 -1.911 RESID 822 (I): HA 3.865 3.865 4.587 -0.722 RESID 822 (I): C 176.541 176.541 176.745 -0.204 RESID 822 (I): CA 62.327 62.327 59.629 2.698 RESID 822 (I): CB 39.429 39.429 36.193 3.236 RESID 822 (I): H 8.991 8.991 8.570 0.421 RESID 823 (Y): N 127.197 127.197 125.453 1.744 RESID 823 (Y): HA 5.068 5.068 4.564 0.504 RESID 823 (Y): C 176.327 176.327 174.586 1.741 RESID 823 (Y): CA 56.331 56.331 57.194 -0.863 RESID 823 (Y): CB 38.285 38.285 39.459 -1.174 RESID 823 (Y): H 9.699 9.699 8.149 1.550 RESID 824 (K): N 113.691 113.691 118.979 -5.288 RESID 824 (K): HA 4.664 4.664 4.257 0.407 RESID 824 (K): C 174.044 174.044 173.479 0.565 RESID 824 (K): CA 55.301 55.301 55.472 -0.171 RESID 824 (K): CB 35.104 35.104 34.983 0.121 RESID 824 (K): H 7.904 7.904 6.913 0.991 RESID 825 (Q): N 122.998 122.998 125.213 -2.215 RESID 825 (Q): HA 4.614 4.614 3.923 0.691 RESID 825 (Q): C 175.372 175.372 175.017 0.355 RESID 825 (Q): CA 55.970 55.970 54.779 1.192 RESID 825 (Q): CB 29.014 29.014 28.995 0.019 RESID 825 (Q): H 9.091 9.091 8.600 0.491 RESID 826 (I): N 126.911 126.911 126.587 0.324 RESID 826 (I): HA 3.950 3.950 3.823 0.127 RESID 826 (I): C 175.447 175.447 176.729 -1.282 RESID 826 (I): CA 62.062 62.062 63.246 -1.184 RESID 826 (I): CB 38.179 38.179 38.215 -0.036 RESID 826 (I): H 8.356 8.356 8.490 -0.134 RESID 827 (D): N 118.575 118.575 115.584 2.991 RESID 827 (D): HA 4.419 4.419 4.914 -0.495 RESID 827 (D): C 175.673 175.673 174.963 0.710 RESID 827 (D): CA 53.255 53.255 52.554 0.701 RESID 827 (D): CB 40.120 40.120 42.792 -2.672 RESID 827 (D): H 7.952 7.952 8.096 -0.144 RESID 828 (Q): N 113.633 113.633 117.556 -3.923 RESID 828 (Q): HA 3.872 3.872 4.032 -0.160 RESID 828 (Q): C 175.745 175.745 176.469 -0.724 RESID 828 (Q): CA 58.261 58.261 58.866 -0.605 RESID 828 (Q): CB 28.498 28.498 28.903 -0.405 RESID 828 (Q): H 8.468 8.468 8.355 0.113 RESID 829 (N): N 114.412 114.412 114.119 0.293 RESID 829 (N): HA 4.742 4.742 4.561 0.181 RESID 829 (N): C 175.652 175.652 173.506 2.146 RESID 829 (N): CA 53.641 53.641 52.733 0.908 RESID 829 (N): CB 41.815 41.815 38.776 3.039 RESID 829 (N): H 8.799 8.799 7.910 0.889 RESID 830 (W): N 121.661 121.661 118.510 3.151 RESID 830 (W): HA 4.810 4.810 4.902 -0.092 RESID 830 (W): C 175.077 175.077 174.974 0.103 RESID 830 (W): CA 57.290 57.290 55.696 1.595 RESID 830 (W): CB 32.570 32.570 31.331 1.239 RESID 830 (W): H 8.033 8.033 7.482 0.551 RESID 831 (Y): N 120.163 120.163 121.075 -0.912 RESID 831 (Y): HA 5.045 5.045 4.633 0.412 RESID 831 (Y): C 173.672 173.672 173.182 0.490 RESID 831 (Y): CA 56.372 56.372 56.965 -0.593 RESID 831 (Y): CB 42.726 42.726 42.935 -0.209 RESID 831 (Y): H 8.721 8.721 8.991 -0.270 RESID 832 (E): N 117.935 117.935 120.915 -2.980 RESID 832 (E): HA 4.937 4.937 4.749 0.188 RESID 832 (E): C 176.121 176.121 174.575 1.546 RESID 832 (E): CA 54.404 54.404 53.918 0.486 RESID 832 (E): CB 33.955 33.955 33.794 0.161 RESID 832 (E): H 8.696 8.696 8.093 0.603 RESID 833 (G): N 115.171 115.171 111.382 3.789 RESID 833 (G): C 168.962 168.962 171.975 -3.013 RESID 833 (G): CA 46.623 46.623 45.334 1.289 RESID 833 (G): H 9.063 9.063 8.031 1.032 RESID 834 (E): N 117.849 117.849 121.034 -3.185 RESID 834 (E): HA 5.689 5.689 5.647 0.042 RESID 834 (E): C 175.077 175.077 175.420 -0.343 RESID 834 (E): CA 53.966 53.966 54.488 -0.522 RESID 834 (E): CB 35.044 35.044 33.029 2.015 RESID 834 (E): H 8.708 8.708 8.991 -0.283 RESID 835 (H): N 120.973 120.973 125.488 -4.515 RESID 835 (H): HA 4.834 4.834 5.221 -0.387 RESID 835 (H): C 174.509 174.509 175.021 -0.512 RESID 835 (H): CA 56.249 56.249 55.226 1.023 RESID 835 (H): CB 33.211 33.211 32.999 0.212 RESID 835 (H): H 8.799 8.799 9.504 -0.705 RESID 836 (H): N 125.728 125.728 128.059 -2.331 RESID 836 (H): HA 4.166 4.166 4.074 0.092 RESID 836 (H): C 175.012 175.012 174.194 0.818 RESID 836 (H): CA 55.689 55.689 57.375 -1.686 RESID 836 (H): CB 27.994 27.994 28.943 -0.949 RESID 836 (H): H 9.163 9.163 9.213 -0.050 RESID 837 (G): N 104.909 104.909 103.139 1.770 RESID 837 (G): C 173.235 173.235 173.916 -0.681 RESID 837 (G): CA 45.654 45.654 45.099 0.555 RESID 837 (G): H 9.070 9.070 8.459 0.611 RESID 838 (R): N 122.925 122.925 119.604 3.321 RESID 838 (R): HA 4.593 4.593 4.823 -0.230 RESID 838 (R): C 173.682 173.682 174.465 -0.783 RESID 838 (R): CA 54.881 54.881 54.943 -0.062 RESID 838 (R): CB 32.058 32.058 33.463 -1.405 RESID 838 (R): H 7.814 7.814 8.197 -0.383 RESID 839 (V): N 123.572 123.572 121.480 2.092 RESID 839 (V): HA 5.134 5.134 5.382 -0.248 RESID 839 (V): C 177.296 177.296 174.761 2.535 RESID 839 (V): CA 60.200 60.200 60.021 0.179 RESID 839 (V): CB 33.994 33.994 34.697 -0.703 RESID 839 (V): H 8.360 8.360 8.640 -0.280 RESID 840 (G): N 114.006 114.006 114.173 -0.167 RESID 840 (G): C 171.246 171.246 171.698 -0.452 RESID 840 (G): CA 45.896 45.896 45.233 0.664 RESID 840 (G): H 8.951 8.951 8.283 0.668 RESID 841 (I): N 112.496 112.496 115.863 -3.367 RESID 841 (I): HA 5.881 5.881 4.723 1.158 RESID 841 (I): C 176.120 176.120 173.718 2.402 RESID 841 (I): CA 59.367 59.367 58.366 1.001 RESID 841 (I): CB 40.917 40.917 41.482 -0.565 RESID 841 (I): H 8.434 8.434 7.767 0.667 RESID 842 (F): N 116.289 116.289 116.699 -0.410 RESID 842 (F): HA 4.971 4.971 4.706 0.265 RESID 842 (F): C 171.777 171.777 172.653 -0.876 RESID 842 (F): CA 54.265 54.265 55.316 -1.051 RESID 842 (F): CB 37.515 37.515 39.024 -1.509 RESID 842 (F): H 8.408 8.408 7.990 0.418 RESID 843 (P): HA 3.934 3.934 4.969 -1.035 RESID 843 (P): C 178.228 178.228 178.239 -0.011 RESID 843 (P): CA 61.613 61.613 62.663 -1.050 RESID 843 (P): CB 31.395 31.395 32.058 -0.663 RESID 844 (R): N 122.291 122.291 126.335 -4.044 RESID 844 (R): HA 3.944 3.944 3.946 -0.002 RESID 844 (R): C 178.171 178.171 178.019 0.152 RESID 844 (R): CA 58.618 58.618 59.109 -0.491 RESID 844 (R): CB 30.297 30.297 29.768 0.529 RESID 844 (R): H 7.906 7.906 8.287 -0.381 RESID 845 (T): N 105.068 105.068 110.483 -5.415 RESID 845 (T): HA 4.159 4.159 4.164 -0.005 RESID 845 (T): C 175.363 175.363 175.208 0.155 RESID 845 (T): CA 63.035 63.035 64.742 -1.706 RESID 845 (T): CB 69.022 69.022 68.498 0.524 RESID 845 (T): H 7.907 7.907 8.260 -0.353 RESID 846 (Y): N 118.977 118.977 120.523 -1.546 RESID 846 (Y): HA 4.535 4.535 4.700 -0.165 RESID 846 (Y): C 174.917 174.917 174.431 0.486 RESID 846 (Y): CA 58.751 58.751 59.318 -0.567 RESID 846 (Y): CB 38.055 38.055 40.214 -2.159 RESID 846 (Y): H 7.611 7.611 8.573 -0.962 RESID 847 (I): N 113.230 113.230 112.889 0.341 RESID 847 (I): HA 5.099 5.099 5.160 -0.061 RESID 847 (I): C 174.141 174.141 174.711 -0.570 RESID 847 (I): CA 57.454 57.454 58.178 -0.724 RESID 847 (I): CB 42.191 42.191 42.385 -0.194 RESID 847 (I): H 7.390 7.390 7.319 0.071 RESID 848 (E): N 121.909 121.909 120.871 1.038 RESID 848 (E): HA 4.548 4.548 4.608 -0.060 RESID 848 (E): C 175.193 175.193 175.275 -0.082 RESID 848 (E): CA 53.664 53.664 54.635 -0.971 RESID 848 (E): CB 32.624 32.624 32.073 0.551 RESID 848 (E): H 8.786 8.786 8.820 -0.034 RESID 849 (L): N 126.431 126.431 128.041 -1.610 RESID 849 (L): HA 4.091 4.091 4.196 -0.105 RESID 849 (L): C 177.019 177.019 176.567 0.452 RESID 849 (L): CA 55.667 55.667 55.206 0.461 RESID 849 (L): CB 41.542 41.542 42.179 -0.637 RESID 849 (L): H 8.730 8.730 8.724 0.006 RESID 850 (L): N 123.942 123.942 125.946 -2.004 RESID 850 (L): HA 4.562 4.562 4.128 0.434 RESID 850 (L): C 174.453 174.453 174.506 -0.053 RESID 850 (L): CA 52.805 52.805 54.270 -1.465 RESID 850 (L): CB 40.963 40.963 40.887 0.076 RESID 850 (L): H 7.846 7.846 8.073 -0.227 RESID 852 (P): HA 4.329 4.329 4.403 -0.074 RESID 852 (P): C 176.580 176.580 175.703 0.877 RESID 852 (P): CA 62.903 62.903 62.768 0.135 RESID 852 (P): CB 31.765 31.765 32.680 -0.915 RESID 853 (A): N 124.102 124.102 125.349 -1.247 RESID 853 (A): HA 4.240 4.240 4.598 -0.358 RESID 853 (A): C 177.767 177.767 177.713 0.054 RESID 853 (A): CA 52.258 52.258 51.481 0.777 RESID 853 (A): CB 19.516 19.516 19.960 -0.444 RESID 853 (A): H 8.354 8.354 8.213 0.141 RESID 854 (E): N 120.540 120.540 121.776 -1.236 RESID 854 (E): HA 4.203 4.203 4.309 -0.106 RESID 854 (E): C 176.402 176.402 176.462 -0.060 RESID 854 (E): CA 56.380 56.380 56.708 -0.328 RESID 854 (E): CB 30.432 30.432 29.994 0.438 RESID 854 (E): H 8.348 8.348 8.809 -0.461 RESID 855 (K): N 122.717 122.717 119.426 3.291 RESID 855 (K): HA 4.215 4.215 4.359 -0.144 RESID 855 (K): C 176.078 176.078 176.450 -0.372 RESID 855 (K): CA 56.018 56.018 56.170 -0.152 RESID 855 (K): CB 33.187 33.187 33.140 0.047 RESID 855 (K): H 8.305 8.305 7.752 0.553 RESID 856 (A): N 125.584 125.584 126.293 -0.709 RESID 856 (A): HA 4.241 4.241 4.107 0.134 RESID 856 (A): C 177.276 177.276 177.339 -0.063 RESID 856 (A): CA 52.046 52.046 53.192 -1.146 RESID 856 (A): CB 19.294 19.294 18.825 0.469 RESID 856 (A): H 8.219 8.219 8.438 -0.219 RESID 857 (Q): N 121.223 121.223 116.917 4.306 RESID 857 (Q): C 173.964 173.964 174.086 -0.122 RESID 857 (Q): CA 53.490 53.490 55.388 -1.898 RESID 857 (Q): CB 29.040 29.040 27.090 1.950 RESID 857 (Q): H 8.333 8.333 8.177 0.156 RESID 858 (P): HA 4.338 4.338 4.248 0.090 RESID 858 (P): C 176.696 176.696 176.575 0.121 RESID 858 (P): CA 62.910 62.910 63.708 -0.798 RESID 858 (P): CB 32.075 32.075 31.801 0.274 RESID 859 (K): N 121.891 121.891 116.077 5.814 RESID 859 (K): HA 4.190 4.190 4.014 0.176 RESID 859 (K): C 176.382 176.382 175.863 0.519 RESID 859 (K): CA 56.130 56.130 56.495 -0.365 RESID 859 (K): CB 33.070 33.070 30.813 2.257 RESID 859 (K): H 8.355 8.355 8.244 0.111 RESID 860 (K): N 123.002 123.002 116.242 6.760 RESID 860 (K): HA 4.245 4.245 4.045 0.200 RESID 860 (K): C 176.131 176.131 175.853 0.278 RESID 860 (K): CA 55.852 55.852 58.148 -2.296 RESID 860 (K): CB 33.148 33.148 32.049 1.099 RESID 860 (K): H 8.267 8.267 7.957 0.310 RESID 861 (L): N 124.576 124.576 116.004 8.572 RESID 861 (L): HA 4.356 4.356 4.609 -0.253 RESID 861 (L): C 177.069 177.069 175.722 1.347 RESID 861 (L): CA 54.795 54.795 54.935 -0.140 RESID 861 (L): CB 42.350 42.350 43.904 -1.554 RESID 861 (L): H 8.316 8.316 8.116 0.200 RESID 862 (T): N 117.878 117.878 114.168 3.710 RESID 862 (T): HA 4.729 4.729 4.721 0.008 RESID 862 (T): C 172.639 172.639 172.952 -0.313 RESID 862 (T): CA 59.644 59.644 59.816 -0.172 RESID 862 (T): CB 69.476 69.476 70.174 -0.698 RESID 862 (T): H 8.162 8.162 7.992 0.170 RESID 863 (P): HA 4.368 4.368 4.502 -0.134 RESID 863 (P): C 176.753 176.753 176.769 -0.016 RESID 863 (P): CA 63.192 63.192 63.937 -0.745 RESID 863 (P): CB 32.058 32.058 32.095 -0.037 RESID 864 (V): N 120.359 120.359 117.210 3.149 RESID 864 (V): HA 3.985 3.985 4.210 -0.225 RESID 864 (V): C 175.964 175.964 175.403 0.561 RESID 864 (V): CA 62.342 62.342 60.017 2.325 RESID 864 (V): CB 32.521 32.521 32.342 0.179 RESID 864 (V): H 8.102 8.102 7.291 0.811 RESID 865 (Q): N 124.642 124.642 117.850 6.792 RESID 865 (Q): HA 4.286 4.286 4.064 0.222 RESID 865 (Q): C 175.443 175.443 174.494 0.949 RESID 865 (Q): CA 55.595 55.595 56.769 -1.174 RESID 865 (Q): CB 29.739 29.739 26.774 2.965 RESID 865 (Q): H 8.333 8.333 8.472 -0.139 RESID 866 (V): N 123.436 123.436 112.959 10.477 RESID 866 (V): HA 3.969 3.969 4.384 -0.415 RESID 866 (V): C 175.685 175.685 174.336 1.349 RESID 866 (V): CA 62.398 62.398 60.306 2.092 RESID 866 (V): CB 32.832 32.832 34.437 -1.605 RESID 866 (V): H 8.189 8.189 7.660 0.529 RESID 867 (L): N 127.515 127.515 120.023 7.492 RESID 867 (L): HA 4.262 4.262 4.709 -0.447 RESID 867 (L): C 177.037 177.037 175.447 1.590 RESID 867 (L): CA 55.688 55.688 54.212 1.476 RESID 867 (L): CB 42.552 42.552 44.055 -1.503 RESID 867 (L): H 8.679 8.679 7.722 0.957 RESID 868 (E): N 120.794 120.794 120.546 0.248 RESID 868 (E): HA 4.219 4.219 4.538 -0.319 RESID 868 (E): C 175.353 175.353 175.532 -0.179 RESID 868 (E): CA 55.753 55.753 55.891 -0.138 RESID 868 (E): CB 31.419 31.419 32.000 -0.581 RESID 868 (E): H 8.272 8.272 8.332 -0.060 RESID 869 (Y): N 121.165 121.165 122.013 -0.848 RESID 869 (Y): HA 4.700 4.700 4.577 0.123 RESID 869 (Y): C 176.824 176.824 176.930 -0.106 RESID 869 (Y): CA 56.809 56.809 58.326 -1.517 RESID 869 (Y): CB 38.650 38.650 39.170 -0.520 RESID 869 (Y): H 8.003 8.003 8.614 -0.611 RESID 870 (G): N 104.958 104.958 110.502 -5.544 RESID 870 (G): C 173.846 173.846 173.096 0.750 RESID 870 (G): CA 44.219 44.219 44.999 -0.780 RESID 870 (G): H 8.590 8.590 8.828 -0.238 RESID 871 (E): N 122.341 122.341 120.931 1.410 RESID 871 (E): HA 5.222 5.222 5.398 -0.176 RESID 871 (E): C 173.827 173.827 174.888 -1.061 RESID 871 (E): CA 55.859 55.859 55.161 0.698 RESID 871 (E): CB 34.934 34.934 34.190 0.744 RESID 871 (E): H 9.246 9.246 7.913 1.333 RESID 872 (A): N 126.709 126.709 124.030 2.679 RESID 872 (A): HA 5.104 5.104 5.291 -0.187 RESID 872 (A): C 174.022 174.022 174.781 -0.759 RESID 872 (A): CA 50.135 50.135 51.164 -1.030 RESID 872 (A): CB 24.498 24.498 22.855 1.643 RESID 872 (A): H 9.266 9.266 8.825 0.441 RESID 873 (I): N 118.554 118.554 119.885 -1.331 RESID 873 (I): HA 4.614 4.614 5.006 -0.392 RESID 873 (I): C 176.132 176.132 174.906 1.226 RESID 873 (I): CA 58.788 58.788 59.475 -0.687 RESID 873 (I): CB 40.630 40.630 43.029 -2.398 RESID 873 (I): H 8.522 8.522 8.857 -0.335 RESID 874 (A): N 129.739 129.739 130.547 -0.808 RESID 874 (A): HA 4.037 4.037 4.212 -0.175 RESID 874 (A): C 178.259 178.259 176.410 1.849 RESID 874 (A): CA 53.337 53.337 52.896 0.441 RESID 874 (A): CB 21.278 21.278 19.312 1.966 RESID 874 (A): H 8.608 8.608 8.057 0.551 RESID 875 (K): N 127.308 127.308 122.327 4.981 RESID 875 (K): HA 4.024 4.024 3.967 0.057 RESID 875 (K): C 174.098 174.098 175.808 -1.710 RESID 875 (K): CA 57.099 57.099 58.155 -1.056 RESID 875 (K): CB 33.984 33.984 33.060 0.924 RESID 875 (K): H 9.298 9.298 8.376 0.922 RESID 876 (F): N 113.423 113.423 116.964 -3.541 RESID 876 (F): HA 4.911 4.911 4.583 0.328 RESID 876 (F): C 174.050 174.050 174.651 -0.601 RESID 876 (F): CA 53.845 53.845 57.050 -3.205 RESID 876 (F): CB 43.742 43.742 42.555 1.187 RESID 876 (F): H 7.328 7.328 7.435 -0.107 RESID 877 (N): N 116.437 116.437 120.425 -3.988 RESID 877 (N): HA 4.789 4.789 4.676 0.113 RESID 877 (N): C 174.454 174.454 174.421 0.033 RESID 877 (N): CA 53.535 53.535 54.758 -1.222 RESID 877 (N): CB 38.207 38.207 38.987 -0.780 RESID 877 (N): H 8.666 8.666 8.636 0.030 RESID 878 (F): N 123.179 123.179 125.138 -1.959 RESID 878 (F): HA 4.665 4.665 4.654 0.011 RESID 878 (F): C 173.027 173.027 173.164 -0.137 RESID 878 (F): CA 56.104 56.104 56.847 -0.743 RESID 878 (F): CB 42.086 42.086 42.081 0.005 RESID 878 (F): H 8.433 8.433 9.051 -0.618 RESID 879 (N): N 127.113 127.113 125.107 2.006 RESID 879 (N): HA 4.562 4.562 4.861 -0.299 RESID 879 (N): C 173.174 173.174 174.650 -1.476 RESID 879 (N): CA 50.930 50.930 52.327 -1.397 RESID 879 (N): CB 39.387 39.387 39.300 0.087 RESID 879 (N): H 8.000 8.000 8.001 -0.001 RESID 880 (G): N 110.949 110.949 109.162 1.787 RESID 880 (G): C 173.383 173.383 174.348 -0.965 RESID 880 (G): CA 45.658 45.658 45.545 0.113 RESID 880 (G): H 7.997 7.997 8.264 -0.267 RESID 881 (D): N 122.408 122.408 118.120 4.288 RESID 881 (D): HA 4.633 4.633 4.774 -0.141 RESID 881 (D): C 176.286 176.286 175.308 0.978 RESID 881 (D): CA 55.196 55.196 54.390 0.806 RESID 881 (D): CB 43.140 43.140 41.310 1.830 RESID 881 (D): H 8.796 8.796 8.571 0.225 RESID 882 (T): N 108.354 108.354 111.723 -3.369 RESID 882 (T): HA 4.583 4.583 4.661 -0.078 RESID 882 (T): C 175.948 175.948 174.262 1.686 RESID 882 (T): CA 60.352 60.352 60.101 0.251 RESID 882 (T): CB 71.649 71.649 71.406 0.242 RESID 882 (T): H 7.541 7.541 7.396 0.145 RESID 883 (Q): N 118.622 118.622 120.221 -1.599 RESID 883 (Q): HA 4.152 4.152 4.138 0.014 RESID 883 (Q): C 176.478 176.478 177.044 -0.566 RESID 883 (Q): CA 58.196 58.196 58.438 -0.242 RESID 883 (Q): CB 28.669 28.669 28.660 0.009 RESID 883 (Q): H 8.710 8.710 8.653 0.057 RESID 884 (V): N 111.473 111.473 109.571 1.902 RESID 884 (V): HA 4.207 4.207 3.928 0.279 RESID 884 (V): C 176.430 176.430 175.968 0.462 RESID 884 (V): CA 62.293 62.293 63.774 -1.481 RESID 884 (V): CB 31.924 31.924 31.274 0.650 RESID 884 (V): H 7.260 7.260 7.806 -0.546 RESID 885 (E): N 121.794 121.794 119.462 2.332 RESID 885 (E): HA 4.908 4.908 4.754 0.154 RESID 885 (E): C 175.369 175.369 175.758 -0.389 RESID 885 (E): CA 55.310 55.310 54.822 0.489 RESID 885 (E): CB 31.789 31.789 30.561 1.228 RESID 885 (E): H 7.455 7.455 7.526 -0.071 RESID 886 (M): N 125.473 125.473 122.005 3.468 RESID 886 (M): HA 4.534 4.534 4.760 -0.226 RESID 886 (M): C 172.841 172.841 176.129 -3.288 RESID 886 (M): CA 54.129 54.129 53.952 0.177 RESID 886 (M): CB 35.157 35.157 34.906 0.251 RESID 886 (M): H 8.996 8.996 8.695 0.301 RESID 887 (S): N 118.425 118.425 115.141 3.284 RESID 887 (S): HA 4.402 4.402 4.727 -0.325 RESID 887 (S): C 174.667 174.667 173.099 1.568 RESID 887 (S): CA 58.612 58.612 57.392 1.220 RESID 887 (S): CB 64.186 64.186 65.463 -1.278 RESID 887 (S): H 7.888 7.888 8.428 -0.540 RESID 888 (F): N 116.363 116.363 116.431 -0.068 RESID 888 (F): HA 4.514 4.514 4.982 -0.468 RESID 888 (F): C 174.756 174.756 173.413 1.343 RESID 888 (F): CA 56.536 56.536 57.152 -0.616 RESID 888 (F): CB 39.802 39.802 40.709 -0.907 RESID 888 (F): H 8.780 8.780 8.220 0.560 RESID 889 (R): N 121.944 121.944 120.289 1.655 RESID 889 (R): HA 4.972 4.972 4.521 0.451 RESID 889 (R): C 175.318 175.318 177.089 -1.771 RESID 889 (R): CA 53.298 53.298 54.641 -1.343 RESID 889 (R): CB 32.886 32.886 32.309 0.577 RESID 889 (R): H 10.187 10.187 8.907 1.280 RESID 890 (K): N 119.991 119.991 122.321 -2.330 RESID 890 (K): HA 3.248 3.248 4.187 -0.939 RESID 890 (K): C 176.504 176.504 176.179 0.325 RESID 890 (K): CA 58.396 58.396 57.012 1.384 RESID 890 (K): CB 32.829 32.829 31.069 1.760 RESID 890 (K): H 8.360 8.360 8.765 -0.405 RESID 891 (G): N 113.950 113.950 108.744 5.206 RESID 891 (G): C 174.298 174.298 174.136 0.162 RESID 891 (G): CA 44.668 44.668 45.042 -0.374 RESID 891 (G): H 8.673 8.673 8.352 0.321 RESID 892 (E): N 119.511 119.511 121.093 -1.582 RESID 892 (E): HA 4.116 4.116 4.611 -0.495 RESID 892 (E): C 174.618 174.618 175.913 -1.295 RESID 892 (E): CA 59.515 59.515 54.809 4.706 RESID 892 (E): CB 30.581 30.581 31.155 -0.574 RESID 892 (E): H 7.856 7.856 7.739 0.117 RESID 893 (R): N 122.979 122.979 121.008 1.971 RESID 893 (R): HA 4.597 4.597 4.963 -0.366 RESID 893 (R): C 174.836 174.836 176.297 -1.461 RESID 893 (R): CA 55.528 55.528 56.145 -0.617 RESID 893 (R): CB 31.040 31.040 31.640 -0.600 RESID 893 (R): H 8.120 8.120 8.586 -0.466 RESID 894 (I): N 122.659 122.659 121.872 0.787 RESID 894 (I): HA 4.063 4.063 4.319 -0.256 RESID 894 (I): C 175.789 175.789 174.477 1.312 RESID 894 (I): CA 60.266 60.266 60.244 0.022 RESID 894 (I): CB 43.427 43.427 42.320 1.107 RESID 894 (I): H 8.586 8.586 9.078 -0.492 RESID 895 (T): N 124.709 124.709 121.835 2.874 RESID 895 (T): HA 4.441 4.441 5.044 -0.603 RESID 895 (T): C 174.124 174.124 174.617 -0.493 RESID 895 (T): CA 62.837 62.837 60.924 1.913 RESID 895 (T): CB 69.246 69.246 69.353 -0.107 RESID 895 (T): H 9.078 9.078 8.811 0.267 RESID 896 (L): N 122.648 122.648 128.062 -5.414 RESID 896 (L): HA 4.389 4.389 4.406 -0.017 RESID 896 (L): C 174.836 174.836 176.578 -1.742 RESID 896 (L): H 8.583 8.583 8.132 0.451 RESID 897 (L): N 124.502 124.502 125.121 -0.619 RESID 897 (L): HA 4.332 4.332 4.685 -0.353 RESID 897 (L): C 176.645 176.645 177.159 -0.514 RESID 897 (L): CA 56.226 56.226 55.560 0.666 RESID 897 (L): CB 42.331 42.331 43.487 -1.156 RESID 897 (L): H 8.984 8.984 8.651 0.333 RESID 898 (R): N 108.422 108.422 115.746 -7.324 RESID 898 (R): HA 4.442 4.442 4.647 -0.205 RESID 898 (R): C 173.645 173.645 173.819 -0.174 RESID 898 (R): CA 55.241 55.241 55.041 0.200 RESID 898 (R): CB 31.609 31.609 31.984 -0.375 RESID 898 (R): H 7.413 7.413 7.657 -0.244 RESID 899 (Q): N 124.503 124.503 120.410 4.093 RESID 899 (Q): HA 4.192 4.192 4.654 -0.462 RESID 899 (Q): C 175.142 175.142 175.723 -0.581 RESID 899 (Q): CA 56.296 56.296 55.127 1.169 RESID 899 (Q): CB 28.489 28.489 30.077 -1.588 RESID 899 (Q): H 9.301 9.301 8.665 0.636 RESID 900 (V): N 129.109 129.109 127.205 1.904 RESID 900 (V): HA 3.666 3.666 3.788 -0.122 RESID 900 (V): C 175.298 175.298 176.360 -1.062 RESID 900 (V): CA 64.773 64.773 65.244 -0.471 RESID 900 (V): CB 32.821 32.821 32.343 0.478 RESID 900 (V): H 8.475 8.475 8.614 -0.139 RESID 901 (D): N 118.573 118.573 117.316 1.257 RESID 901 (D): HA 4.396 4.396 4.783 -0.387 RESID 901 (D): C 175.386 175.386 176.007 -0.621 RESID 901 (D): CA 53.300 53.300 54.727 -1.427 RESID 901 (D): CB 40.163 40.163 41.814 -1.651 RESID 901 (D): H 8.038 8.038 7.710 0.328 RESID 902 (E): N 114.492 114.492 118.081 -3.589 RESID 902 (E): HA 3.832 3.832 4.469 -0.637 RESID 902 (E): C 175.973 175.973 176.474 -0.501 RESID 902 (E): CA 59.095 59.095 57.076 2.019 RESID 902 (E): CB 29.507 29.507 32.250 -2.743 RESID 902 (E): H 8.784 8.784 8.497 0.287 RESID 903 (N): N 113.835 113.835 116.782 -2.947 RESID 903 (N): HA 4.864 4.864 4.872 -0.008 RESID 903 (N): C 175.238 175.238 173.269 1.969 RESID 903 (N): CA 53.800 53.800 52.906 0.894 RESID 903 (N): CB 42.210 42.210 39.482 2.728 RESID 903 (N): H 8.763 8.763 8.417 0.346 RESID 904 (W): N 121.517 121.517 118.261 3.256 RESID 904 (W): HA 4.950 4.950 4.903 0.047 RESID 904 (W): C 175.223 175.223 175.125 0.098 RESID 904 (W): CA 57.179 57.179 56.483 0.696 RESID 904 (W): CB 31.286 31.286 32.764 -1.478 RESID 904 (W): H 8.141 8.141 7.674 0.467 RESID 905 (Y): N 121.365 121.365 116.700 4.665 RESID 905 (Y): HA 4.916 4.916 5.132 -0.216 RESID 905 (Y): C 173.702 173.702 172.582 1.120 RESID 905 (Y): CA 56.460 56.460 56.415 0.045 RESID 905 (Y): CB 43.401 43.401 41.284 2.117 RESID 905 (Y): H 8.550 8.550 8.417 0.133 RESID 906 (E): N 117.356 117.356 120.934 -3.578 RESID 906 (E): HA 4.885 4.885 4.527 0.358 RESID 906 (E): C 176.159 176.159 175.039 1.120 RESID 906 (E): CA 54.795 54.795 53.852 0.943 RESID 906 (E): CB 32.590 32.590 33.528 -0.938 RESID 906 (E): H 8.707 8.707 8.673 0.034 RESID 907 (G): N 114.506 114.506 111.085 3.421 RESID 907 (G): C 169.408 169.408 171.738 -2.330 RESID 907 (G): CA 45.734 45.734 45.052 0.682 RESID 907 (G): H 9.334 9.334 8.277 1.057 RESID 908 (R): N 114.660 114.660 117.253 -2.593 RESID 908 (R): HA 5.377 5.377 5.190 0.187 RESID 908 (R): C 173.981 173.981 174.851 -0.870 RESID 908 (R): CA 54.277 54.277 54.321 -0.044 RESID 908 (R): CB 34.589 34.589 34.022 0.567 RESID 908 (R): H 8.694 8.694 8.668 0.026 RESID 909 (I): N 124.579 124.579 122.387 2.192 RESID 909 (I): HA 4.919 4.919 4.510 0.409 RESID 909 (I): C 175.024 175.024 174.873 0.151 RESID 909 (I): CA 56.699 56.699 59.201 -2.502 RESID 909 (I): CB 35.387 35.387 38.217 -2.830 RESID 909 (I): H 7.757 7.757 8.286 -0.529 RESID 910 (P): HA 4.629 4.629 4.121 0.508 RESID 910 (P): C 176.353 176.353 177.723 -1.370 RESID 910 (P): CA 52.798 52.798 64.350 -11.552 RESID 910 (P): CB 30.408 30.408 31.948 -1.540 RESID 911 (G): N 118.118 118.118 111.272 6.846 RESID 911 (G): C 173.987 173.987 174.411 -0.424 RESID 911 (G): CA 45.332 45.332 45.325 0.007 RESID 911 (G): H 7.869 7.869 8.564 -0.695 RESID 912 (T): N 109.041 109.041 112.541 -3.500 RESID 912 (T): HA 4.469 4.469 3.892 0.577 RESID 912 (T): C 174.144 174.144 174.680 -0.536 RESID 912 (T): CA 60.194 60.194 63.396 -3.202 RESID 912 (T): CB 72.812 72.812 67.338 5.474 RESID 912 (T): H 7.743 7.743 8.128 -0.385 RESID 913 (S): N 126.292 126.292 115.792 10.500 RESID 913 (S): HA 4.671 4.671 4.163 0.508 RESID 913 (S): C 174.781 174.781 174.568 0.213 RESID 913 (S): CA 57.411 57.411 60.893 -3.482 RESID 913 (S): CB 63.258 63.258 63.939 -0.681 RESID 913 (S): H 7.896 7.896 8.197 -0.301 RESID 914 (R): N 124.284 124.284 120.265 4.019 RESID 914 (R): HA 4.253 4.253 4.649 -0.396 RESID 914 (R): C 174.712 174.712 173.885 0.827 RESID 914 (R): CA 56.960 56.960 55.665 1.295 RESID 914 (R): CB 30.694 30.694 34.037 -3.343 RESID 914 (R): H 8.631 8.631 7.902 0.729 RESID 915 (Q): N 124.297 124.297 121.643 2.654 RESID 915 (Q): HA 5.381 5.381 5.118 0.263 RESID 915 (Q): C 174.377 174.377 174.004 0.373 RESID 915 (Q): CA 55.566 55.566 54.706 0.860 RESID 915 (Q): CB 31.006 31.006 32.513 -1.507 RESID 915 (Q): H 8.054 8.054 8.580 -0.526 RESID 916 (G): N 112.028 112.028 110.422 1.606 RESID 916 (G): C 172.185 172.185 171.510 0.675 RESID 916 (G): CA 45.247 45.247 45.506 -0.259 RESID 916 (G): H 8.818 8.818 8.650 0.168 RESID 917 (I): N 113.634 113.634 115.169 -1.535 RESID 917 (I): HA 6.028 6.028 4.385 1.643 RESID 917 (I): C 176.584 176.584 173.322 3.262 RESID 917 (I): CA 59.979 59.979 58.203 1.776 RESID 917 (I): CB 41.225 41.225 41.036 0.189 RESID 917 (I): H 8.714 8.714 7.571 1.143 RESID 918 (F): N 115.806 115.806 116.376 -0.570 RESID 918 (F): C 170.959 170.959 172.706 -1.747 RESID 918 (F): CA 55.619 55.619 55.365 0.254 RESID 918 (F): CB 38.622 38.622 39.430 -0.808 RESID 918 (F): H 8.573 8.573 7.304 1.269 RESID 919 (P): HA 4.100 4.100 4.463 -0.363 RESID 919 (P): C 178.655 178.655 177.917 0.738 RESID 919 (P): CA 60.998 60.998 62.111 -1.113 RESID 919 (P): CB 31.210 31.210 31.912 -0.702 RESID 920 (I): N 123.677 123.677 123.771 -0.094 RESID 920 (I): HA 3.691 3.691 3.795 -0.104 RESID 920 (I): C 176.798 176.798 177.902 -1.104 RESID 920 (I): CA 63.373 63.373 65.143 -1.770 RESID 920 (I): CB 38.851 38.851 37.547 1.304 RESID 920 (I): H 7.949 7.949 8.104 -0.155 RESID 921 (T): N 106.993 106.993 112.054 -5.061 RESID 921 (T): HA 4.294 4.294 4.083 0.211 RESID 921 (T): C 175.639 175.639 175.359 0.280 RESID 921 (T): CA 62.983 62.983 65.294 -2.311 RESID 921 (T): CB 69.104 69.104 68.583 0.521 RESID 921 (T): H 7.500 7.500 8.478 -0.978 RESID 922 (Y): N 118.600 118.600 120.453 -1.853 RESID 922 (Y): HA 4.640 4.640 4.961 -0.321 RESID 922 (Y): C 175.481 175.481 174.724 0.757 RESID 922 (Y): CA 59.448 59.448 57.979 1.469 RESID 922 (Y): CB 38.600 38.600 39.030 -0.430 RESID 922 (Y): H 7.836 7.836 7.860 -0.024 RESID 923 (V): N 109.058 109.058 115.321 -6.263 RESID 923 (V): HA 4.959 4.959 4.788 0.171 RESID 923 (V): C 172.905 172.905 173.973 -1.068 RESID 923 (V): CA 58.490 58.490 58.722 -0.232 RESID 923 (V): CB 35.287 35.287 35.312 -0.025 RESID 923 (V): H 7.701 7.701 8.034 -0.333 RESID 924 (D): N 120.115 120.115 120.727 -0.612 RESID 924 (D): HA 4.934 4.934 4.916 0.018 RESID 924 (D): C 175.863 175.863 175.264 0.599 RESID 924 (D): CA 52.934 52.934 52.457 0.477 RESID 924 (D): CB 42.263 42.263 44.044 -1.781 RESID 924 (D): H 8.658 8.658 8.577 0.081 RESID 925 (V): N 125.090 125.090 120.655 4.435 RESID 925 (V): HA 3.679 3.679 4.506 -0.827 RESID 925 (V): C 175.620 175.620 174.804 0.816 RESID 925 (V): CA 64.215 64.215 61.985 2.230 RESID 925 (V): CB 31.721 31.721 33.057 -1.336 RESID 925 (V): H 8.911 8.911 8.385 0.526 RESID 926 (I): N 129.390 129.390 124.224 5.166 RESID 926 (I): HA 4.037 4.037 4.276 -0.239 RESID 926 (I): C 175.683 175.683 175.990 -0.307 RESID 926 (I): CA 61.578 61.578 61.488 0.090 RESID 926 (I): CB 38.547 38.547 39.918 -1.371 RESID 926 (I): H 8.519 8.519 8.620 -0.101 RESID 927 (K): N 122.060 122.060 119.707 2.353 RESID 927 (K): HA 4.612 4.612 4.523 0.089 RESID 927 (K): C 175.204 175.204 174.982 0.222 RESID 927 (K): CA 55.597 55.597 55.427 0.170 RESID 927 (K): CB 35.633 35.633 34.627 1.006 RESID 927 (K): H 8.017 8.017 7.510 0.507 RESID 928 (R): N 126.441 126.441 125.371 1.070 RESID 928 (R): HA 4.427 4.427 4.439 -0.012 RESID 928 (R): C 173.959 173.959 175.241 -1.282 RESID 928 (R): CA 55.488 55.488 54.984 0.504 RESID 928 (R): CB 29.713 29.713 29.607 0.106 RESID 928 (R): H 8.729 8.729 8.579 0.150 RESID 929 (P): HA 4.513 4.513 4.420 0.093 RESID 929 (P): CA 62.718 62.718 62.629 0.089 RESID 929 (P): CB 31.616 31.616 32.153 -0.537 N HA C CA CB H RESID 791 (S): 1.701 -0.426 0.787 0.395 -1.074 0.435 RESID 792 (G): -2.372 ----- -0.335 0.779 ----- 0.041 RESID 793 (S): -1.349 -0.026 -0.210 0.042 -0.138 -0.136 RESID 794 (E): -0.181 -0.136 -1.150 0.429 0.006 0.127 RESID 795 (M): -0.452 -0.076 -0.394 -0.760 -1.455 -0.284 RESID 796 (R): 2.743 -0.162 -0.933 -0.142 0.364 -0.068 RESID 797 (P): ----- 0.527 0.678 -0.394 0.615 ----- RESID 798 (A): -2.836 -0.475 -1.953 1.232 0.708 -0.296 RESID 799 (R): -3.423 0.696 1.108 -0.970 0.974 0.371 RESID 800 (A): -2.073 0.035 1.349 0.226 -0.421 0.305 RESID 801 (K): 0.074 -0.114 -1.737 -1.220 0.666 0.726 RESID 802 (F): -3.436 0.074 -0.725 -3.031 0.600 -0.553 RESID 803 (D): -2.248 -0.438 0.826 1.379 -0.384 -0.369 RESID 804 (F): 1.397 0.266 0.004 -0.490 -0.861 -0.016 RESID 805 (K): 1.347 -0.096 -0.360 -0.299 -1.634 0.016 RESID 806 (A): 0.234 -0.074 1.084 -0.878 1.364 -0.888 RESID 807 (Q): -0.324 -0.031 -0.610 -0.342 0.862 0.373 RESID 808 (T): -1.004 0.018 0.923 -0.517 0.523 -0.165 RESID 809 (L): -1.232 0.065 0.144 -0.072 0.047 -0.065 RESID 810 (K): -0.437 0.181 0.282 -1.248 0.546 -0.277 RESID 811 (E): 1.686 0.382 -1.235 -1.229 1.858 -0.167 RESID 812 (L): 2.762 ----- -2.804 -0.714 2.300 0.632 RESID 813 (P): ----- -0.186 1.251 0.322 -0.461 ----- RESID 814 (L): -4.071 0.023 1.117 -0.828 0.036 -0.446 RESID 815 (Q): 2.215 0.152 0.180 -0.444 -0.714 0.376 RESID 816 (K): -2.228 -0.680 -0.555 0.397 0.228 -0.073 RESID 817 (G): 0.128 ----- 0.091 0.065 ----- 0.094 RESID 818 (D): 0.556 -0.275 -0.842 0.943 -0.156 0.129 RESID 819 (I): -3.892 0.242 -0.066 -0.771 -0.953 0.006 RESID 820 (V): 5.472 -0.539 -1.305 -1.267 -1.393 -0.226 RESID 821 (Y): -1.464 -0.511 -0.431 0.643 -0.453 -0.336 RESID 822 (I): -1.911 -0.722 -0.204 2.698 3.236 0.421 RESID 823 (Y): 1.744 0.504 1.741 -0.863 -1.174 1.550 RESID 824 (K): -5.288 0.407 0.565 -0.171 0.121 0.991 RESID 825 (Q): -2.215 0.691 0.355 1.192 0.019 0.491 RESID 826 (I): 0.324 0.127 -1.282 -1.184 -0.036 -0.134 RESID 827 (D): 2.991 -0.495 0.710 0.701 -2.672 -0.144 RESID 828 (Q): -3.923 -0.160 -0.724 -0.605 -0.405 0.113 RESID 829 (N): 0.293 0.181 2.146 0.908 3.039 0.889 RESID 830 (W): 3.151 -0.092 0.103 1.595 1.239 0.551 RESID 831 (Y): -0.912 0.412 0.490 -0.593 -0.209 -0.270 RESID 832 (E): -2.980 0.188 1.546 0.486 0.161 0.603 RESID 833 (G): 3.789 ----- -3.013 1.289 ----- 1.032 RESID 834 (E): -3.185 0.042 -0.343 -0.522 2.015 -0.283 RESID 835 (H): -4.515 -0.387 -0.512 1.023 0.212 -0.705 RESID 836 (H): -2.331 0.092 0.818 -1.686 -0.949 -0.050 RESID 837 (G): 1.770 ----- -0.681 0.555 ----- 0.611 RESID 838 (R): 3.321 -0.230 -0.783 -0.062 -1.405 -0.383 RESID 839 (V): 2.092 -0.248 2.535 0.179 -0.703 -0.280 RESID 840 (G): -0.167 ----- -0.452 0.664 ----- 0.668 RESID 841 (I): -3.367 1.158 2.402 1.001 -0.565 0.667 RESID 842 (F): -0.410 0.265 -0.876 -1.051 -1.509 0.418 RESID 843 (P): ----- -1.035 -0.011 -1.050 -0.663 ----- RESID 844 (R): -4.044 -0.002 0.152 -0.491 0.529 -0.381 RESID 845 (T): -5.415 -0.005 0.155 -1.706 0.524 -0.353 RESID 846 (Y): -1.546 -0.165 0.486 -0.567 -2.159 -0.962 RESID 847 (I): 0.341 -0.061 -0.570 -0.724 -0.194 0.071 RESID 848 (E): 1.038 -0.060 -0.082 -0.971 0.551 -0.034 RESID 849 (L): -1.610 -0.105 0.452 0.461 -0.637 0.006 RESID 850 (L): -2.004 0.434 -0.053 -1.465 0.076 -0.227 RESID 852 (P): ----- -0.074 0.877 0.135 -0.915 ----- RESID 853 (A): -1.247 -0.358 0.054 0.777 -0.444 0.141 RESID 854 (E): -1.236 -0.106 -0.060 -0.328 0.438 -0.461 RESID 855 (K): 3.291 -0.144 -0.372 -0.152 0.047 0.553 RESID 856 (A): -0.709 0.134 -0.063 -1.146 0.469 -0.219 RESID 857 (Q): 4.306 ----- -0.122 -1.898 1.950 0.156 RESID 858 (P): ----- 0.090 0.121 -0.798 0.274 ----- RESID 859 (K): 5.814 0.176 0.519 -0.365 2.257 0.111 RESID 860 (K): 6.760 0.200 0.278 -2.296 1.099 0.310 RESID 861 (L): 8.572 -0.253 1.347 -0.140 -1.554 0.200 RESID 862 (T): 3.710 0.008 -0.313 -0.172 -0.698 0.170 RESID 863 (P): ----- -0.134 -0.016 -0.745 -0.037 ----- RESID 864 (V): 3.149 -0.225 0.561 2.325 0.179 0.811 RESID 865 (Q): 6.792 0.222 0.949 -1.174 2.965 -0.139 RESID 866 (V): 10.477 -0.415 1.349 2.092 -1.605 0.529 RESID 867 (L): 7.492 -0.447 1.590 1.476 -1.503 0.957 RESID 868 (E): 0.248 -0.319 -0.179 -0.138 -0.581 -0.060 RESID 869 (Y): -0.848 0.123 -0.106 -1.517 -0.520 -0.611 RESID 870 (G): -5.544 ----- 0.750 -0.780 ----- -0.238 RESID 871 (E): 1.410 -0.176 -1.061 0.698 0.744 1.333 RESID 872 (A): 2.679 -0.187 -0.759 -1.030 1.643 0.441 RESID 873 (I): -1.331 -0.392 1.226 -0.687 -2.398 -0.335 RESID 874 (A): -0.808 -0.175 1.849 0.441 1.966 0.551 RESID 875 (K): 4.981 0.057 -1.710 -1.056 0.924 0.922 RESID 876 (F): -3.541 0.328 -0.601 -3.205 1.187 -0.107 RESID 877 (N): -3.988 0.113 0.033 -1.222 -0.780 0.030 RESID 878 (F): -1.959 0.011 -0.137 -0.743 0.005 -0.618 RESID 879 (N): 2.006 -0.299 -1.476 -1.397 0.087 -0.001 RESID 880 (G): 1.787 ----- -0.965 0.113 ----- -0.267 RESID 881 (D): 4.288 -0.141 0.978 0.806 1.830 0.225 RESID 882 (T): -3.369 -0.078 1.686 0.251 0.242 0.145 RESID 883 (Q): -1.599 0.014 -0.566 -0.242 0.009 0.057 RESID 884 (V): 1.902 0.279 0.462 -1.481 0.650 -0.546 RESID 885 (E): 2.332 0.154 -0.389 0.489 1.228 -0.071 RESID 886 (M): 3.468 -0.226 -3.288 0.177 0.251 0.301 RESID 887 (S): 3.284 -0.325 1.568 1.220 -1.278 -0.540 RESID 888 (F): -0.068 -0.468 1.343 -0.616 -0.907 0.560 RESID 889 (R): 1.655 0.451 -1.771 -1.343 0.577 1.280 RESID 890 (K): -2.330 -0.939 0.325 1.384 1.760 -0.405 RESID 891 (G): 5.206 ----- 0.162 -0.374 ----- 0.321 RESID 892 (E): -1.582 -0.495 -1.295 4.706 -0.574 0.117 RESID 893 (R): 1.971 -0.366 -1.461 -0.617 -0.600 -0.466 RESID 894 (I): 0.787 -0.256 1.312 0.022 1.107 -0.492 RESID 895 (T): 2.874 -0.603 -0.493 1.913 -0.107 0.267 RESID 896 (L): -5.414 -0.017 -1.742 ----- ----- 0.451 RESID 897 (L): -0.619 -0.353 -0.514 0.666 -1.156 0.333 RESID 898 (R): -7.324 -0.205 -0.174 0.200 -0.375 -0.244 RESID 899 (Q): 4.093 -0.462 -0.581 1.169 -1.588 0.636 RESID 900 (V): 1.904 -0.122 -1.062 -0.471 0.478 -0.139 RESID 901 (D): 1.257 -0.387 -0.621 -1.427 -1.651 0.328 RESID 902 (E): -3.589 -0.637 -0.501 2.019 -2.743 0.287 RESID 903 (N): -2.947 -0.008 1.969 0.894 2.728 0.346 RESID 904 (W): 3.256 0.047 0.098 0.696 -1.478 0.467 RESID 905 (Y): 4.665 -0.216 1.120 0.045 2.117 0.133 RESID 906 (E): -3.578 0.358 1.120 0.943 -0.938 0.034 RESID 907 (G): 3.421 ----- -2.330 0.682 ----- 1.057 RESID 908 (R): -2.593 0.187 -0.870 -0.044 0.567 0.026 RESID 909 (I): 2.192 0.409 0.151 -2.502 -2.830 -0.529 RESID 910 (P): ----- 0.508 -1.370 -11.552 -1.540 ----- RESID 911 (G): 6.846 ----- -0.424 0.007 ----- -0.695 RESID 912 (T): -3.500 0.577 -0.536 -3.202 5.474 -0.385 RESID 913 (S): 10.500 0.508 0.213 -3.482 -0.681 -0.301 RESID 914 (R): 4.019 -0.396 0.827 1.295 -3.343 0.729 RESID 915 (Q): 2.654 0.263 0.373 0.860 -1.507 -0.526 RESID 916 (G): 1.606 ----- 0.675 -0.259 ----- 0.168 RESID 917 (I): -1.535 1.643 3.262 1.776 0.189 1.143 RESID 918 (F): -0.570 ----- -1.747 0.254 -0.808 1.269 RESID 919 (P): ----- -0.363 0.738 -1.113 -0.702 ----- RESID 920 (I): -0.094 -0.104 -1.104 -1.770 1.304 -0.155 RESID 921 (T): -5.061 0.211 0.280 -2.311 0.521 -0.978 RESID 922 (Y): -1.853 -0.321 0.757 1.469 -0.430 -0.024 RESID 923 (V): -6.263 0.171 -1.068 -0.232 -0.025 -0.333 RESID 924 (D): -0.612 0.018 0.599 0.477 -1.781 0.081 RESID 925 (V): 4.435 -0.827 0.816 2.230 -1.336 0.526 RESID 926 (I): 5.166 -0.239 -0.307 0.090 -1.371 -0.101 RESID 927 (K): 2.353 0.089 0.222 0.170 1.006 0.507 RESID 928 (R): 1.070 -0.012 -1.282 0.504 0.106 0.150 RESID 929 (P): ----- 0.093 ----- 0.089 -0.537 ----- DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 129 Average Difference: -0.367 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 147 Average Difference: 0.061 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 137 Average Difference: 0.012 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 138 Average Difference: 0.203 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 127 Average Difference: 0.019 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 129 Average Difference: -0.103 +/- 0.495 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.784 -0.388 RESID 790 (M): CA 55.378 55.378 55.277 0.101 RESID 790 (M): CB 32.960 32.960 34.593 -1.633 RESID 791 (S): N 118.373 118.373 115.811 2.562 RESID 791 (S): HA 4.362 4.362 4.334 0.028 RESID 791 (S): C 175.043 175.043 173.518 1.525 RESID 791 (S): CA 58.532 58.532 58.012 0.520 RESID 791 (S): CB 63.749 63.749 62.623 1.127 RESID 791 (S): H 8.657 8.657 8.627 0.030 RESID 792 (G): N 111.254 111.254 108.410 2.844 RESID 792 (G): C 174.362 174.362 173.002 1.360 RESID 792 (G): CA 45.539 45.539 44.923 0.616 RESID 792 (G): H 8.560 8.560 7.833 0.727 RESID 793 (S): N 115.369 115.369 115.562 -0.193 RESID 793 (S): HA 4.409 4.409 4.772 -0.363 RESID 793 (S): C 174.396 174.396 174.181 0.215 RESID 793 (S): CA 58.485 58.485 57.985 0.500 RESID 793 (S): CB 63.845 63.845 65.448 -1.603 RESID 793 (S): H 8.102 8.102 8.415 -0.313 RESID 794 (E): N 122.660 122.660 122.524 0.136 RESID 794 (E): HA 4.210 4.210 4.466 -0.256 RESID 794 (E): C 175.970 175.970 175.474 0.496 RESID 794 (E): CA 56.849 56.849 56.852 -0.003 RESID 794 (E): CB 30.261 30.261 30.108 0.153 RESID 794 (E): H 8.565 8.565 8.792 -0.227 RESID 795 (M): N 119.544 119.544 114.232 5.312 RESID 795 (M): HA 4.653 4.653 5.045 -0.392 RESID 795 (M): C 175.590 175.590 174.790 0.800 RESID 795 (M): CA 55.135 55.135 53.241 1.894 RESID 795 (M): CB 32.378 32.378 35.305 -2.927 RESID 795 (M): H 8.156 8.156 7.458 0.698 RESID 796 (R): N 122.177 122.177 121.112 1.065 RESID 796 (R): HA 4.911 4.911 4.904 0.007 RESID 796 (R): C 173.378 173.378 173.881 -0.503 RESID 796 (R): CA 52.935 52.935 53.294 -0.359 RESID 796 (R): CB 32.172 32.172 31.628 0.544 RESID 796 (R): H 8.358 8.358 8.535 -0.177 RESID 797 (P): HA 4.696 4.696 4.298 0.398 RESID 797 (P): C 175.805 175.805 175.268 0.537 RESID 797 (P): CA 62.157 62.157 62.927 -0.770 RESID 797 (P): CB 32.377 32.377 32.117 0.260 RESID 798 (A): N 123.383 123.383 124.498 -1.115 RESID 798 (A): HA 4.699 4.699 4.885 -0.186 RESID 798 (A): C 173.534 173.534 175.046 -1.512 RESID 798 (A): CA 50.823 50.823 50.162 0.661 RESID 798 (A): CB 23.723 23.723 23.459 0.264 RESID 798 (A): H 8.820 8.820 8.861 -0.041 RESID 799 (R): N 118.968 118.968 121.154 -2.186 RESID 799 (R): HA 5.341 5.341 4.673 0.668 RESID 799 (R): C 176.215 176.215 174.826 1.389 RESID 799 (R): CA 53.122 53.122 54.188 -1.065 RESID 799 (R): CB 34.439 34.439 33.834 0.605 RESID 799 (R): H 8.803 8.803 8.068 0.735 RESID 800 (A): N 128.073 128.073 129.502 -1.429 RESID 800 (A): HA 4.537 4.537 4.618 -0.081 RESID 800 (A): C 178.146 178.146 177.144 1.002 RESID 800 (A): CA 52.208 52.208 51.564 0.644 RESID 800 (A): CB 18.654 18.654 19.666 -1.012 RESID 800 (A): H 9.037 9.037 8.896 0.141 RESID 801 (K): N 127.334 127.334 124.159 3.175 RESID 801 (K): HA 3.758 3.758 4.270 -0.512 RESID 801 (K): C 174.213 174.213 175.820 -1.607 RESID 801 (K): CA 57.344 57.344 57.158 0.186 RESID 801 (K): CB 33.647 33.647 33.716 -0.069 RESID 801 (K): H 9.291 9.291 8.751 0.540 RESID 802 (F): N 111.696 111.696 116.751 -5.055 RESID 802 (F): HA 4.741 4.741 4.606 0.135 RESID 802 (F): C 173.408 173.408 173.899 -0.491 RESID 802 (F): CA 53.369 53.369 56.774 -3.405 RESID 802 (F): CB 43.242 43.242 42.969 0.273 RESID 802 (F): H 7.069 7.069 7.594 -0.525 RESID 803 (D): N 117.498 117.498 120.310 -2.812 RESID 803 (D): HA 4.524 4.524 4.869 -0.345 RESID 803 (D): C 175.782 175.782 174.981 0.801 RESID 803 (D): CA 54.726 54.726 53.352 1.374 RESID 803 (D): CB 41.154 41.154 40.944 0.210 RESID 803 (D): H 8.339 8.339 8.712 -0.373 RESID 804 (F): N 123.264 123.264 122.956 0.308 RESID 804 (F): HA 4.992 4.992 4.712 0.280 RESID 804 (F): C 173.750 173.750 173.712 0.038 RESID 804 (F): CA 56.221 56.221 56.374 -0.153 RESID 804 (F): CB 42.132 42.132 42.801 -0.669 RESID 804 (F): H 9.223 9.223 8.772 0.451 RESID 805 (K): N 129.548 129.548 127.970 1.578 RESID 805 (K): HA 4.121 4.121 4.178 -0.057 RESID 805 (K): C 174.042 174.042 174.295 -0.253 RESID 805 (K): CA 54.368 54.368 54.561 -0.193 RESID 805 (K): CB 31.781 31.781 33.575 -1.794 RESID 805 (K): H 8.125 8.125 8.225 -0.100 RESID 806 (A): N 127.231 127.231 126.690 0.541 RESID 806 (A): HA 3.882 3.882 3.806 0.076 RESID 806 (A): C 178.066 178.066 177.428 0.638 RESID 806 (A): CA 51.598 51.598 52.296 -0.698 RESID 806 (A): CB 20.505 20.505 19.122 1.383 RESID 806 (A): H 7.291 7.291 8.088 -0.797 RESID 807 (Q): N 121.482 121.482 121.707 -0.225 RESID 807 (Q): HA 4.326 4.326 4.393 -0.067 RESID 807 (Q): C 175.927 175.927 176.191 -0.264 RESID 807 (Q): CA 56.206 56.206 56.483 -0.277 RESID 807 (Q): CB 30.942 30.942 30.182 0.760 RESID 807 (Q): H 9.375 9.375 9.538 -0.163 RESID 808 (T): N 108.842 108.842 114.828 -5.986 RESID 808 (T): HA 4.661 4.661 4.582 0.079 RESID 808 (T): C 175.262 175.262 173.681 1.581 RESID 808 (T): CA 59.313 59.313 60.658 -1.345 RESID 808 (T): CB 71.810 71.810 70.916 0.894 RESID 808 (T): H 7.472 7.472 7.632 -0.160 RESID 809 (L): N 119.518 119.518 123.054 -3.536 RESID 809 (L): HA 4.200 4.200 4.096 0.104 RESID 809 (L): C 177.895 177.895 177.828 0.067 RESID 809 (L): CA 57.087 57.087 57.759 -0.672 RESID 809 (L): CB 41.901 41.901 42.123 -0.222 RESID 809 (L): H 8.387 8.387 8.464 -0.077 RESID 810 (K): N 115.587 115.587 116.862 -1.275 RESID 810 (K): HA 4.230 4.230 4.021 0.209 RESID 810 (K): C 177.172 177.172 176.920 0.252 RESID 810 (K): CA 56.807 56.807 58.417 -1.610 RESID 810 (K): CB 33.059 33.059 31.961 1.098 RESID 810 (K): H 7.707 7.707 8.219 -0.512 RESID 811 (E): N 119.522 119.522 116.676 2.846 RESID 811 (E): HA 4.699 4.699 4.194 0.505 RESID 811 (E): C 174.240 174.240 176.037 -1.797 RESID 811 (E): CA 55.419 55.419 56.928 -1.509 RESID 811 (E): CB 32.354 32.354 30.283 2.071 RESID 811 (E): H 7.244 7.244 7.643 -0.399 RESID 812 (L): N 126.910 126.910 119.316 7.594 RESID 812 (L): C 172.269 172.269 174.353 -2.084 RESID 812 (L): CA 50.511 50.511 50.974 -0.463 RESID 812 (L): CB 45.092 45.092 42.679 2.413 RESID 812 (L): H 9.168 9.168 7.878 1.290 RESID 813 (P): HA 4.437 4.437 4.608 -0.171 RESID 813 (P): C 176.755 176.755 175.374 1.381 RESID 813 (P): CA 62.546 62.546 62.267 0.279 RESID 813 (P): CB 31.975 31.975 32.828 -0.853 RESID 814 (L): N 118.726 118.726 122.865 -4.139 RESID 814 (L): HA 4.646 4.646 4.527 0.119 RESID 814 (L): C 176.452 176.452 175.749 0.703 RESID 814 (L): CA 53.391 53.391 53.814 -0.423 RESID 814 (L): CB 46.896 46.896 45.986 0.910 RESID 814 (L): H 8.532 8.532 8.919 -0.387 RESID 815 (Q): N 123.473 123.473 120.427 3.046 RESID 815 (Q): HA 4.751 4.751 4.599 0.152 RESID 815 (Q): C 174.820 174.820 174.532 0.288 RESID 815 (Q): CA 53.336 53.336 53.545 -0.209 RESID 815 (Q): CB 31.094 31.094 31.284 -0.190 RESID 815 (Q): H 8.938 8.938 8.545 0.393 RESID 816 (K): N 122.982 122.982 125.039 -2.057 RESID 816 (K): HA 3.115 3.115 3.763 -0.648 RESID 816 (K): C 177.030 177.030 176.712 0.318 RESID 816 (K): CA 58.676 58.676 58.206 0.470 RESID 816 (K): CB 32.242 32.242 31.226 1.016 RESID 816 (K): H 8.888 8.888 9.064 -0.176 RESID 817 (G): N 115.370 115.370 114.526 0.844 RESID 817 (G): C 174.271 174.271 174.879 -0.608 RESID 817 (G): CA 44.661 44.661 44.600 0.061 RESID 817 (G): H 8.870 8.870 8.875 -0.005 RESID 818 (D): N 123.102 123.102 122.484 0.618 RESID 818 (D): HA 4.329 4.329 4.597 -0.268 RESID 818 (D): C 175.076 175.076 176.012 -0.936 RESID 818 (D): CA 55.595 55.595 54.523 1.072 RESID 818 (D): CB 41.538 41.538 41.870 -0.332 RESID 818 (D): H 8.468 8.468 8.303 0.165 RESID 819 (I): N 121.053 121.053 124.855 -3.802 RESID 819 (I): HA 4.820 4.820 4.483 0.337 RESID 819 (I): C 175.630 175.630 175.845 -0.215 RESID 819 (I): CA 58.602 58.602 59.569 -0.967 RESID 819 (I): CB 36.541 36.541 37.289 -0.748 RESID 819 (I): H 8.286 8.286 8.179 0.107 RESID 820 (V): N 124.554 124.554 119.864 4.690 RESID 820 (V): HA 4.679 4.679 5.079 -0.400 RESID 820 (V): C 172.751 172.751 173.990 -1.239 RESID 820 (V): CA 57.861 57.861 58.964 -1.103 RESID 820 (V): CB 34.372 34.372 35.367 -0.995 RESID 820 (V): H 8.717 8.717 8.669 0.048 RESID 821 (Y): N 120.296 120.296 121.314 -1.018 RESID 821 (Y): HA 4.803 4.803 4.674 0.129 RESID 821 (Y): C 175.760 175.760 175.100 0.660 RESID 821 (Y): CA 56.838 56.838 56.644 0.195 RESID 821 (Y): CB 40.132 40.132 40.081 0.051 RESID 821 (Y): H 8.360 8.360 8.242 0.118 RESID 822 (I): N 123.440 123.440 123.203 0.237 RESID 822 (I): HA 3.865 3.865 4.380 -0.515 RESID 822 (I): C 176.541 176.541 175.691 0.850 RESID 822 (I): CA 62.327 62.327 61.242 1.085 RESID 822 (I): CB 39.429 39.429 38.656 0.773 RESID 822 (I): H 8.991 8.991 8.021 0.970 RESID 823 (Y): N 127.197 127.197 126.541 0.656 RESID 823 (Y): HA 5.068 5.068 4.772 0.296 RESID 823 (Y): C 176.327 176.327 176.051 0.276 RESID 823 (Y): CA 56.331 56.331 57.872 -1.541 RESID 823 (Y): CB 38.285 38.285 40.100 -1.815 RESID 823 (Y): H 9.699 9.699 8.332 1.367 RESID 824 (K): N 113.691 113.691 119.456 -5.765 RESID 824 (K): HA 4.664 4.664 4.510 0.154 RESID 824 (K): C 174.044 174.044 173.740 0.304 RESID 824 (K): CA 55.301 55.301 55.923 -0.623 RESID 824 (K): CB 35.104 35.104 34.950 0.154 RESID 824 (K): H 7.904 7.904 7.562 0.342 RESID 825 (Q): N 122.998 122.998 124.075 -1.077 RESID 825 (Q): HA 4.614 4.614 3.979 0.635 RESID 825 (Q): C 175.372 175.372 175.076 0.296 RESID 825 (Q): CA 55.970 55.970 55.664 0.306 RESID 825 (Q): CB 29.014 29.014 29.260 -0.246 RESID 825 (Q): H 9.091 9.091 8.607 0.484 RESID 826 (I): N 126.911 126.911 126.867 0.044 RESID 826 (I): HA 3.950 3.950 4.216 -0.266 RESID 826 (I): C 175.447 175.447 176.343 -0.896 RESID 826 (I): CA 62.062 62.062 62.299 -0.237 RESID 826 (I): CB 38.179 38.179 38.787 -0.608 RESID 826 (I): H 8.356 8.356 8.212 0.144 RESID 827 (D): N 118.575 118.575 116.966 1.609 RESID 827 (D): HA 4.419 4.419 4.758 -0.339 RESID 827 (D): C 175.673 175.673 175.389 0.284 RESID 827 (D): CA 53.255 53.255 52.666 0.589 RESID 827 (D): CB 40.120 40.120 42.829 -2.709 RESID 827 (D): H 7.952 7.952 7.801 0.151 RESID 828 (Q): N 113.633 113.633 117.335 -3.702 RESID 828 (Q): HA 3.872 3.872 4.055 -0.183 RESID 828 (Q): C 175.745 175.745 176.695 -0.950 RESID 828 (Q): CA 58.261 58.261 58.977 -0.716 RESID 828 (Q): CB 28.498 28.498 28.772 -0.274 RESID 828 (Q): H 8.468 8.468 8.343 0.125 RESID 829 (N): N 114.412 114.412 115.279 -0.867 RESID 829 (N): HA 4.742 4.742 4.788 -0.046 RESID 829 (N): C 175.652 175.652 173.986 1.666 RESID 829 (N): CA 53.641 53.641 53.046 0.595 RESID 829 (N): CB 41.815 41.815 39.515 2.300 RESID 829 (N): H 8.799 8.799 8.007 0.792 RESID 830 (W): N 121.661 121.661 119.070 2.591 RESID 830 (W): HA 4.810 4.810 5.012 -0.202 RESID 830 (W): C 175.077 175.077 175.339 -0.262 RESID 830 (W): CA 57.290 57.290 54.898 2.393 RESID 830 (W): CB 32.570 32.570 31.220 1.350 RESID 830 (W): H 8.033 8.033 7.432 0.601 RESID 831 (Y): N 120.163 120.163 120.055 0.108 RESID 831 (Y): HA 5.045 5.045 4.593 0.452 RESID 831 (Y): C 173.672 173.672 173.282 0.390 RESID 831 (Y): CA 56.372 56.372 57.165 -0.793 RESID 831 (Y): CB 42.726 42.726 42.844 -0.118 RESID 831 (Y): H 8.721 8.721 9.021 -0.300 RESID 832 (E): N 117.935 117.935 120.528 -2.593 RESID 832 (E): HA 4.937 4.937 4.822 0.115 RESID 832 (E): C 176.121 176.121 175.282 0.839 RESID 832 (E): CA 54.404 54.404 53.661 0.743 RESID 832 (E): CB 33.955 33.955 33.580 0.375 RESID 832 (E): H 8.696 8.696 8.091 0.605 RESID 833 (G): N 115.171 115.171 111.349 3.822 RESID 833 (G): C 168.962 168.962 172.272 -3.310 RESID 833 (G): CA 46.623 46.623 45.852 0.771 RESID 833 (G): H 9.063 9.063 8.107 0.957 RESID 834 (E): N 117.849 117.849 121.281 -3.432 RESID 834 (E): HA 5.689 5.689 5.714 -0.025 RESID 834 (E): C 175.077 175.077 175.102 -0.025 RESID 834 (E): CA 53.966 53.966 54.093 -0.127 RESID 834 (E): CB 35.044 35.044 33.739 1.305 RESID 834 (E): H 8.708 8.708 8.760 -0.052 RESID 835 (H): N 120.973 120.973 124.159 -3.186 RESID 835 (H): HA 4.834 4.834 5.114 -0.280 RESID 835 (H): C 174.509 174.509 174.712 -0.203 RESID 835 (H): CA 56.249 56.249 55.813 0.436 RESID 835 (H): CB 33.211 33.211 32.413 0.798 RESID 835 (H): H 8.799 8.799 9.243 -0.444 RESID 836 (H): N 125.728 125.728 125.372 0.356 RESID 836 (H): HA 4.166 4.166 4.119 0.047 RESID 836 (H): C 175.012 175.012 174.933 0.079 RESID 836 (H): CA 55.689 55.689 57.320 -1.631 RESID 836 (H): CB 27.994 27.994 28.388 -0.394 RESID 836 (H): H 9.163 9.163 9.308 -0.145 RESID 837 (G): N 104.909 104.909 106.187 -1.278 RESID 837 (G): C 173.235 173.235 173.235 0.000 RESID 837 (G): CA 45.654 45.654 45.293 0.361 RESID 837 (G): H 9.070 9.070 9.256 -0.186 RESID 838 (R): N 122.925 122.925 120.351 2.574 RESID 838 (R): HA 4.593 4.593 4.805 -0.212 RESID 838 (R): C 173.682 173.682 174.484 -0.802 RESID 838 (R): CA 54.881 54.881 54.354 0.527 RESID 838 (R): CB 32.058 32.058 32.929 -0.871 RESID 838 (R): H 7.814 7.814 8.041 -0.227 RESID 839 (V): N 123.572 123.572 126.040 -2.468 RESID 839 (V): HA 5.134 5.134 5.260 -0.126 RESID 839 (V): C 177.296 177.296 175.512 1.784 RESID 839 (V): CA 60.200 60.200 60.580 -0.380 RESID 839 (V): CB 33.994 33.994 34.076 -0.082 RESID 839 (V): H 8.360 8.360 8.707 -0.347 RESID 840 (G): N 114.006 114.006 114.257 -0.251 RESID 840 (G): C 171.246 171.246 171.849 -0.603 RESID 840 (G): CA 45.896 45.896 45.245 0.651 RESID 840 (G): H 8.951 8.951 8.308 0.643 RESID 841 (I): N 112.496 112.496 116.032 -3.536 RESID 841 (I): HA 5.881 5.881 4.929 0.952 RESID 841 (I): C 176.120 176.120 173.646 2.474 RESID 841 (I): CA 59.367 59.367 58.354 1.013 RESID 841 (I): CB 40.917 40.917 41.824 -0.907 RESID 841 (I): H 8.434 8.434 7.679 0.755 RESID 842 (F): N 116.289 116.289 115.545 0.744 RESID 842 (F): HA 4.971 4.971 4.906 0.065 RESID 842 (F): C 171.777 171.777 172.548 -0.771 RESID 842 (F): CA 54.265 54.265 55.200 -0.935 RESID 842 (F): CB 37.515 37.515 39.496 -1.981 RESID 842 (F): H 8.408 8.408 8.060 0.348 RESID 843 (P): HA 3.934 3.934 5.137 -1.203 RESID 843 (P): C 178.228 178.228 178.191 0.037 RESID 843 (P): CA 61.613 61.613 62.523 -0.910 RESID 843 (P): CB 31.395 31.395 32.307 -0.912 RESID 844 (R): N 122.291 122.291 126.002 -3.711 RESID 844 (R): HA 3.944 3.944 4.057 -0.113 RESID 844 (R): C 178.171 178.171 177.801 0.370 RESID 844 (R): CA 58.618 58.618 58.951 -0.333 RESID 844 (R): CB 30.297 30.297 29.971 0.326 RESID 844 (R): H 7.906 7.906 8.523 -0.617 RESID 845 (T): N 105.068 105.068 110.151 -5.083 RESID 845 (T): HA 4.159 4.159 4.221 -0.062 RESID 845 (T): C 175.363 175.363 175.224 0.139 RESID 845 (T): CA 63.035 63.035 64.333 -1.298 RESID 845 (T): CB 69.022 69.022 68.852 0.170 RESID 845 (T): H 7.907 7.907 8.251 -0.344 RESID 846 (Y): N 118.977 118.977 119.672 -0.695 RESID 846 (Y): HA 4.535 4.535 4.707 -0.172 RESID 846 (Y): C 174.917 174.917 174.433 0.484 RESID 846 (Y): CA 58.751 58.751 59.447 -0.696 RESID 846 (Y): CB 38.055 38.055 40.413 -2.358 RESID 846 (Y): H 7.611 7.611 8.425 -0.814 RESID 847 (I): N 113.230 113.230 112.055 1.175 RESID 847 (I): HA 5.099 5.099 5.142 -0.043 RESID 847 (I): C 174.141 174.141 173.981 0.160 RESID 847 (I): CA 57.454 57.454 58.327 -0.873 RESID 847 (I): CB 42.191 42.191 42.256 -0.065 RESID 847 (I): H 7.390 7.390 7.114 0.276 RESID 848 (E): N 121.909 121.909 118.976 2.933 RESID 848 (E): HA 4.548 4.548 4.502 0.046 RESID 848 (E): C 175.193 175.193 175.072 0.121 RESID 848 (E): CA 53.664 53.664 54.285 -0.620 RESID 848 (E): CB 32.624 32.624 33.742 -1.118 RESID 848 (E): H 8.786 8.786 8.581 0.205 RESID 849 (L): N 126.431 126.431 124.693 1.738 RESID 849 (L): HA 4.091 4.091 4.374 -0.283 RESID 849 (L): C 177.019 177.019 175.767 1.252 RESID 849 (L): CA 55.667 55.667 53.937 1.730 RESID 849 (L): CB 41.542 41.542 42.728 -1.186 RESID 849 (L): H 8.730 8.730 8.455 0.275 RESID 850 (L): N 123.942 123.942 125.535 -1.593 RESID 850 (L): HA 4.562 4.562 4.103 0.459 RESID 850 (L): C 174.453 174.453 174.125 0.328 RESID 850 (L): CA 52.805 52.805 54.690 -1.885 RESID 850 (L): CB 40.963 40.963 41.144 -0.181 RESID 850 (L): H 7.846 7.846 8.561 -0.715 RESID 852 (P): HA 4.329 4.329 4.342 -0.013 RESID 852 (P): C 176.580 176.580 175.978 0.602 RESID 852 (P): CA 62.903 62.903 63.585 -0.682 RESID 852 (P): CB 31.765 31.765 31.964 -0.199 RESID 853 (A): N 124.102 124.102 125.998 -1.896 RESID 853 (A): HA 4.240 4.240 4.568 -0.328 RESID 853 (A): C 177.767 177.767 177.262 0.505 RESID 853 (A): CA 52.258 52.258 51.512 0.746 RESID 853 (A): CB 19.516 19.516 20.203 -0.686 RESID 853 (A): H 8.354 8.354 8.178 0.176 RESID 854 (E): N 120.540 120.540 122.364 -1.824 RESID 854 (E): HA 4.203 4.203 4.091 0.112 RESID 854 (E): C 176.402 176.402 176.308 0.094 RESID 854 (E): CA 56.380 56.380 57.408 -1.028 RESID 854 (E): CB 30.432 30.432 29.975 0.457 RESID 854 (E): H 8.348 8.348 8.815 -0.467 RESID 855 (K): N 122.717 122.717 119.867 2.850 RESID 855 (K): HA 4.215 4.215 4.308 -0.093 RESID 855 (K): C 176.078 176.078 175.341 0.737 RESID 855 (K): CA 56.018 56.018 56.852 -0.834 RESID 855 (K): CB 33.187 33.187 32.959 0.229 RESID 855 (K): H 8.305 8.305 7.768 0.537 RESID 856 (A): N 125.584 125.584 124.000 1.584 RESID 856 (A): HA 4.241 4.241 4.269 -0.028 RESID 856 (A): C 177.276 177.276 176.506 0.770 RESID 856 (A): CA 52.046 52.046 51.745 0.301 RESID 856 (A): CB 19.294 19.294 19.152 0.142 RESID 856 (A): H 8.219 8.219 8.208 0.011 RESID 857 (Q): N 121.223 121.223 120.615 0.608 RESID 857 (Q): C 173.964 173.964 175.423 -1.459 RESID 857 (Q): CA 53.490 53.490 54.191 -0.701 RESID 857 (Q): CB 29.040 29.040 28.798 0.242 RESID 857 (Q): H 8.333 8.333 7.947 0.386 RESID 858 (P): HA 4.338 4.338 4.369 -0.031 RESID 858 (P): C 176.696 176.696 176.703 -0.007 RESID 858 (P): CA 62.910 62.910 63.672 -0.762 RESID 858 (P): CB 32.075 32.075 32.101 -0.026 RESID 859 (K): N 121.891 121.891 120.603 1.288 RESID 859 (K): HA 4.190 4.190 4.323 -0.133 RESID 859 (K): C 176.382 176.382 175.798 0.584 RESID 859 (K): CA 56.130 56.130 56.697 -0.567 RESID 859 (K): CB 33.070 33.070 33.343 -0.273 RESID 859 (K): H 8.355 8.355 7.898 0.457 RESID 860 (K): N 123.002 123.002 121.307 1.695 RESID 860 (K): HA 4.245 4.245 4.554 -0.309 RESID 860 (K): C 176.131 176.131 176.692 -0.561 RESID 860 (K): CA 55.852 55.852 55.263 0.589 RESID 860 (K): CB 33.148 33.148 34.657 -1.509 RESID 860 (K): H 8.267 8.267 8.332 -0.065 RESID 861 (L): N 124.576 124.576 121.414 3.162 RESID 861 (L): HA 4.356 4.356 4.615 -0.259 RESID 861 (L): C 177.069 177.069 177.183 -0.114 RESID 861 (L): CA 54.795 54.795 55.312 -0.517 RESID 861 (L): CB 42.350 42.350 40.673 1.677 RESID 861 (L): H 8.316 8.316 8.563 -0.247 RESID 862 (T): N 117.878 117.878 118.796 -0.918 RESID 862 (T): HA 4.729 4.729 4.679 0.050 RESID 862 (T): C 172.639 172.639 172.354 0.285 RESID 862 (T): CA 59.644 59.644 59.636 0.008 RESID 862 (T): CB 69.476 69.476 70.363 -0.887 RESID 862 (T): H 8.162 8.162 7.963 0.199 RESID 863 (P): HA 4.368 4.368 4.652 -0.284 RESID 863 (P): C 176.753 176.753 176.219 0.534 RESID 863 (P): CA 63.192 63.192 62.839 0.353 RESID 863 (P): CB 32.058 32.058 32.191 -0.134 RESID 864 (V): N 120.359 120.359 117.243 3.116 RESID 864 (V): HA 3.985 3.985 4.514 -0.529 RESID 864 (V): C 175.964 175.964 175.585 0.379 RESID 864 (V): CA 62.342 62.342 61.291 1.052 RESID 864 (V): CB 32.521 32.521 33.249 -0.728 RESID 864 (V): H 8.102 8.102 8.143 -0.041 RESID 865 (Q): N 124.642 124.642 122.884 1.758 RESID 865 (Q): HA 4.286 4.286 4.323 -0.037 RESID 865 (Q): C 175.443 175.443 175.468 -0.025 RESID 865 (Q): CA 55.595 55.595 55.997 -0.402 RESID 865 (Q): CB 29.739 29.739 28.840 0.898 RESID 865 (Q): H 8.333 8.333 8.667 -0.334 RESID 866 (V): N 123.436 123.436 118.563 4.873 RESID 866 (V): HA 3.969 3.969 3.757 0.212 RESID 866 (V): C 175.685 175.685 175.974 -0.289 RESID 866 (V): CA 62.398 62.398 62.983 -0.585 RESID 866 (V): CB 32.832 32.832 31.022 1.810 RESID 866 (V): H 8.189 8.189 7.985 0.204 RESID 867 (L): N 127.515 127.515 120.081 7.434 RESID 867 (L): HA 4.262 4.262 4.177 0.085 RESID 867 (L): C 177.037 177.037 176.995 0.042 RESID 867 (L): CA 55.688 55.688 56.587 -0.899 RESID 867 (L): CB 42.552 42.552 42.266 0.286 RESID 867 (L): H 8.679 8.679 7.784 0.895 RESID 868 (E): N 120.794 120.794 113.861 6.933 RESID 868 (E): HA 4.219 4.219 4.049 0.170 RESID 868 (E): C 175.353 175.353 175.415 -0.062 RESID 868 (E): CA 55.753 55.753 56.913 -1.160 RESID 868 (E): CB 31.419 31.419 27.475 3.944 RESID 868 (E): H 8.272 8.272 8.243 0.029 RESID 869 (Y): N 121.165 121.165 114.393 6.772 RESID 869 (Y): HA 4.700 4.700 4.092 0.608 RESID 869 (Y): C 176.824 176.824 175.808 1.016 RESID 869 (Y): CA 56.809 56.809 59.324 -2.515 RESID 869 (Y): CB 38.650 38.650 38.101 0.549 RESID 869 (Y): H 8.003 8.003 7.753 0.250 RESID 870 (G): N 104.958 104.958 106.422 -1.464 RESID 870 (G): C 173.846 173.846 173.162 0.684 RESID 870 (G): CA 44.219 44.219 44.896 -0.677 RESID 870 (G): H 8.590 8.590 8.527 0.063 RESID 871 (E): N 122.341 122.341 119.106 3.235 RESID 871 (E): HA 5.222 5.222 5.521 -0.299 RESID 871 (E): C 173.827 173.827 174.866 -1.039 RESID 871 (E): CA 55.859 55.859 54.851 1.008 RESID 871 (E): CB 34.934 34.934 34.745 0.189 RESID 871 (E): H 9.246 9.246 7.897 1.349 RESID 872 (A): N 126.709 126.709 122.436 4.273 RESID 872 (A): HA 5.104 5.104 5.150 -0.046 RESID 872 (A): C 174.022 174.022 174.932 -0.910 RESID 872 (A): CA 50.135 50.135 51.051 -0.916 RESID 872 (A): CB 24.498 24.498 22.862 1.636 RESID 872 (A): H 9.266 9.266 8.725 0.541 RESID 873 (I): N 118.554 118.554 120.598 -2.044 RESID 873 (I): HA 4.614 4.614 4.813 -0.199 RESID 873 (I): C 176.132 176.132 175.441 0.691 RESID 873 (I): CA 58.788 58.788 57.690 1.098 RESID 873 (I): CB 40.630 40.630 40.327 0.303 RESID 873 (I): H 8.522 8.522 8.811 -0.289 RESID 874 (A): N 129.739 129.739 131.922 -2.183 RESID 874 (A): HA 4.037 4.037 4.328 -0.291 RESID 874 (A): C 178.259 178.259 177.752 0.507 RESID 874 (A): CA 53.337 53.337 52.313 1.024 RESID 874 (A): CB 21.278 21.278 19.028 2.250 RESID 874 (A): H 8.608 8.608 8.441 0.167 RESID 875 (K): N 127.308 127.308 125.683 1.625 RESID 875 (K): HA 4.024 4.024 3.876 0.148 RESID 875 (K): C 174.098 174.098 176.210 -2.112 RESID 875 (K): CA 57.099 57.099 58.763 -1.664 RESID 875 (K): CB 33.984 33.984 32.765 1.219 RESID 875 (K): H 9.298 9.298 8.624 0.674 RESID 876 (F): N 113.423 113.423 116.073 -2.650 RESID 876 (F): HA 4.911 4.911 4.663 0.248 RESID 876 (F): C 174.050 174.050 175.288 -1.238 RESID 876 (F): CA 53.845 53.845 55.507 -1.661 RESID 876 (F): CB 43.742 43.742 41.596 2.146 RESID 876 (F): H 7.328 7.328 7.508 -0.180 RESID 877 (N): N 116.437 116.437 121.910 -5.473 RESID 877 (N): HA 4.789 4.789 4.594 0.195 RESID 877 (N): C 174.454 174.454 173.907 0.547 RESID 877 (N): CA 53.535 53.535 54.326 -0.791 RESID 877 (N): CB 38.207 38.207 39.099 -0.892 RESID 877 (N): H 8.666 8.666 8.737 -0.071 RESID 878 (F): N 123.179 123.179 127.121 -3.942 RESID 878 (F): HA 4.665 4.665 4.637 0.028 RESID 878 (F): C 173.027 173.027 173.049 -0.022 RESID 878 (F): CA 56.104 56.104 56.902 -0.798 RESID 878 (F): CB 42.086 42.086 42.018 0.068 RESID 878 (F): H 8.433 8.433 8.724 -0.291 RESID 879 (N): N 127.113 127.113 124.419 2.694 RESID 879 (N): HA 4.562 4.562 4.661 -0.099 RESID 879 (N): C 173.174 173.174 174.204 -1.030 RESID 879 (N): CA 50.930 50.930 51.525 -0.595 RESID 879 (N): CB 39.387 39.387 39.423 -0.036 RESID 879 (N): H 8.000 8.000 7.781 0.219 RESID 880 (G): N 110.949 110.949 110.369 0.580 RESID 880 (G): C 173.383 173.383 174.446 -1.063 RESID 880 (G): CA 45.658 45.658 45.002 0.656 RESID 880 (G): H 7.997 7.997 8.341 -0.344 RESID 881 (D): N 122.408 122.408 118.164 4.244 RESID 881 (D): HA 4.633 4.633 4.767 -0.134 RESID 881 (D): C 176.286 176.286 176.046 0.240 RESID 881 (D): CA 55.196 55.196 53.887 1.309 RESID 881 (D): CB 43.140 43.140 41.530 1.610 RESID 881 (D): H 8.796 8.796 8.615 0.181 RESID 882 (T): N 108.354 108.354 111.239 -2.885 RESID 882 (T): HA 4.583 4.583 4.690 -0.107 RESID 882 (T): C 175.948 175.948 175.225 0.723 RESID 882 (T): CA 60.352 60.352 59.817 0.535 RESID 882 (T): CB 71.649 71.649 71.886 -0.237 RESID 882 (T): H 7.541 7.541 7.399 0.142 RESID 883 (Q): N 118.622 118.622 120.742 -2.120 RESID 883 (Q): HA 4.152 4.152 4.102 0.050 RESID 883 (Q): C 176.478 176.478 176.233 0.245 RESID 883 (Q): CA 58.196 58.196 58.179 0.016 RESID 883 (Q): CB 28.669 28.669 28.080 0.589 RESID 883 (Q): H 8.710 8.710 8.685 0.025 RESID 884 (V): N 111.473 111.473 111.036 0.437 RESID 884 (V): HA 4.207 4.207 4.018 0.189 RESID 884 (V): C 176.430 176.430 175.478 0.952 RESID 884 (V): CA 62.293 62.293 63.630 -1.337 RESID 884 (V): CB 31.924 31.924 31.637 0.287 RESID 884 (V): H 7.260 7.260 7.793 -0.533 RESID 885 (E): N 121.794 121.794 119.903 1.891 RESID 885 (E): HA 4.908 4.908 4.702 0.206 RESID 885 (E): C 175.369 175.369 175.800 -0.431 RESID 885 (E): CA 55.310 55.310 54.998 0.312 RESID 885 (E): CB 31.789 31.789 30.200 1.589 RESID 885 (E): H 7.455 7.455 7.526 -0.071 RESID 886 (M): N 125.473 125.473 125.647 -0.174 RESID 886 (M): HA 4.534 4.534 4.689 -0.155 RESID 886 (M): C 172.841 172.841 175.274 -2.433 RESID 886 (M): CA 54.129 54.129 55.552 -1.423 RESID 886 (M): CB 35.157 35.157 33.942 1.215 RESID 886 (M): H 8.996 8.996 8.736 0.260 RESID 887 (S): N 118.425 118.425 120.101 -1.676 RESID 887 (S): HA 4.402 4.402 4.828 -0.426 RESID 887 (S): C 174.667 174.667 173.908 0.759 RESID 887 (S): CA 58.612 58.612 57.895 0.717 RESID 887 (S): CB 64.186 64.186 64.713 -0.527 RESID 887 (S): H 7.888 7.888 8.495 -0.607 RESID 888 (F): N 116.363 116.363 116.314 0.049 RESID 888 (F): HA 4.514 4.514 4.876 -0.362 RESID 888 (F): C 174.756 174.756 173.419 1.337 RESID 888 (F): CA 56.536 56.536 56.517 0.018 RESID 888 (F): CB 39.802 39.802 40.317 -0.515 RESID 888 (F): H 8.780 8.780 8.373 0.407 RESID 889 (R): N 121.944 121.944 120.072 1.872 RESID 889 (R): HA 4.972 4.972 4.607 0.365 RESID 889 (R): C 175.318 175.318 176.152 -0.834 RESID 889 (R): CA 53.298 53.298 54.127 -0.829 RESID 889 (R): CB 32.886 32.886 32.926 -0.040 RESID 889 (R): H 10.187 10.187 8.656 1.531 RESID 890 (K): N 119.991 119.991 122.447 -2.456 RESID 890 (K): HA 3.248 3.248 3.937 -0.689 RESID 890 (K): C 176.504 176.504 177.824 -1.320 RESID 890 (K): CA 58.396 58.396 58.128 0.268 RESID 890 (K): CB 32.829 32.829 32.224 0.605 RESID 890 (K): H 8.360 8.360 8.605 -0.245 RESID 891 (G): N 113.950 113.950 114.725 -0.775 RESID 891 (G): C 174.298 174.298 173.708 0.590 RESID 891 (G): CA 44.668 44.668 45.122 -0.454 RESID 891 (G): H 8.673 8.673 9.146 -0.473 RESID 892 (E): N 119.511 119.511 121.265 -1.754 RESID 892 (E): HA 4.116 4.116 4.302 -0.186 RESID 892 (E): C 174.618 174.618 176.075 -1.457 RESID 892 (E): CA 59.515 59.515 55.421 4.094 RESID 892 (E): CB 30.581 30.581 30.969 -0.388 RESID 892 (E): H 7.856 7.856 7.961 -0.105 RESID 893 (R): N 122.979 122.979 123.176 -0.197 RESID 893 (R): HA 4.597 4.597 4.855 -0.258 RESID 893 (R): C 174.836 174.836 176.198 -1.362 RESID 893 (R): CA 55.528 55.528 56.112 -0.584 RESID 893 (R): CB 31.040 31.040 31.402 -0.362 RESID 893 (R): H 8.120 8.120 8.459 -0.339 RESID 894 (I): N 122.659 122.659 122.773 -0.114 RESID 894 (I): HA 4.063 4.063 4.333 -0.270 RESID 894 (I): C 175.789 175.789 174.517 1.272 RESID 894 (I): CA 60.266 60.266 60.165 0.101 RESID 894 (I): CB 43.427 43.427 42.320 1.107 RESID 894 (I): H 8.586 8.586 8.745 -0.159 RESID 895 (T): N 124.709 124.709 121.227 3.482 RESID 895 (T): HA 4.441 4.441 4.890 -0.449 RESID 895 (T): C 174.124 174.124 174.392 -0.268 RESID 895 (T): CA 62.837 62.837 61.567 1.270 RESID 895 (T): CB 69.246 69.246 69.625 -0.379 RESID 895 (T): H 9.078 9.078 8.811 0.267 RESID 896 (L): N 122.648 122.648 127.917 -5.269 RESID 896 (L): HA 4.389 4.389 4.401 -0.012 RESID 896 (L): C 174.836 174.836 176.215 -1.379 RESID 896 (L): H 8.583 8.583 8.804 -0.221 RESID 897 (L): N 124.502 124.502 126.293 -1.791 RESID 897 (L): HA 4.332 4.332 3.987 0.345 RESID 897 (L): C 176.645 176.645 176.980 -0.335 RESID 897 (L): CA 56.226 56.226 56.023 0.203 RESID 897 (L): CB 42.331 42.331 43.037 -0.706 RESID 897 (L): H 8.984 8.984 8.607 0.377 RESID 898 (R): N 108.422 108.422 114.834 -6.412 RESID 898 (R): HA 4.442 4.442 4.596 -0.154 RESID 898 (R): C 173.645 173.645 174.030 -0.385 RESID 898 (R): CA 55.241 55.241 55.084 0.157 RESID 898 (R): CB 31.609 31.609 31.820 -0.211 RESID 898 (R): H 7.413 7.413 7.713 -0.300 RESID 899 (Q): N 124.503 124.503 121.026 3.477 RESID 899 (Q): HA 4.192 4.192 4.626 -0.434 RESID 899 (Q): C 175.142 175.142 175.516 -0.374 RESID 899 (Q): CA 56.296 56.296 55.373 0.923 RESID 899 (Q): CB 28.489 28.489 29.014 -0.525 RESID 899 (Q): H 9.301 9.301 8.686 0.615 RESID 900 (V): N 129.109 129.109 124.877 4.232 RESID 900 (V): HA 3.666 3.666 4.113 -0.447 RESID 900 (V): C 175.298 175.298 175.745 -0.447 RESID 900 (V): CA 64.773 64.773 63.004 1.769 RESID 900 (V): CB 32.821 32.821 32.549 0.272 RESID 900 (V): H 8.475 8.475 8.834 -0.359 RESID 901 (D): N 118.573 118.573 118.247 0.326 RESID 901 (D): HA 4.396 4.396 4.831 -0.435 RESID 901 (D): C 175.386 175.386 175.264 0.122 RESID 901 (D): CA 53.300 53.300 53.441 -0.141 RESID 901 (D): CB 40.163 40.163 43.520 -3.357 RESID 901 (D): H 8.038 8.038 7.932 0.106 RESID 902 (E): N 114.492 114.492 118.985 -4.493 RESID 902 (E): HA 3.832 3.832 4.211 -0.379 RESID 902 (E): C 175.973 175.973 176.707 -0.734 RESID 902 (E): CA 59.095 59.095 58.528 0.567 RESID 902 (E): CB 29.507 29.507 29.770 -0.263 RESID 902 (E): H 8.784 8.784 8.643 0.141 RESID 903 (N): N 113.835 113.835 114.907 -1.072 RESID 903 (N): HA 4.864 4.864 4.858 0.006 RESID 903 (N): C 175.238 175.238 173.507 1.731 RESID 903 (N): CA 53.800 53.800 52.774 1.026 RESID 903 (N): CB 42.210 42.210 39.873 2.337 RESID 903 (N): H 8.763 8.763 8.439 0.324 RESID 904 (W): N 121.517 121.517 118.803 2.714 RESID 904 (W): HA 4.950 4.950 5.050 -0.100 RESID 904 (W): C 175.223 175.223 174.899 0.324 RESID 904 (W): CA 57.179 57.179 56.425 0.754 RESID 904 (W): CB 31.286 31.286 32.596 -1.310 RESID 904 (W): H 8.141 8.141 7.671 0.470 RESID 905 (Y): N 121.365 121.365 115.697 5.668 RESID 905 (Y): HA 4.916 4.916 5.031 -0.115 RESID 905 (Y): C 173.702 173.702 172.616 1.086 RESID 905 (Y): CA 56.460 56.460 56.322 0.138 RESID 905 (Y): CB 43.401 43.401 41.319 2.082 RESID 905 (Y): H 8.550 8.550 8.287 0.263 RESID 906 (E): N 117.356 117.356 121.260 -3.904 RESID 906 (E): HA 4.885 4.885 4.428 0.457 RESID 906 (E): C 176.159 176.159 175.275 0.884 RESID 906 (E): CA 54.795 54.795 54.215 0.580 RESID 906 (E): CB 32.590 32.590 32.935 -0.345 RESID 906 (E): H 8.707 8.707 8.482 0.225 RESID 907 (G): N 114.506 114.506 111.527 2.979 RESID 907 (G): C 169.408 169.408 171.815 -2.407 RESID 907 (G): CA 45.734 45.734 44.974 0.760 RESID 907 (G): H 9.334 9.334 8.466 0.868 RESID 908 (R): N 114.660 114.660 116.402 -1.742 RESID 908 (R): HA 5.377 5.377 5.306 0.071 RESID 908 (R): C 173.981 173.981 174.555 -0.574 RESID 908 (R): CA 54.277 54.277 54.448 -0.171 RESID 908 (R): CB 34.589 34.589 34.180 0.409 RESID 908 (R): H 8.694 8.694 8.531 0.163 RESID 909 (I): N 124.579 124.579 122.666 1.913 RESID 909 (I): HA 4.919 4.919 4.498 0.421 RESID 909 (I): C 175.024 175.024 174.647 0.377 RESID 909 (I): CA 56.699 56.699 58.452 -1.753 RESID 909 (I): CB 35.387 35.387 38.235 -2.848 RESID 909 (I): H 7.757 7.757 8.114 -0.357 RESID 910 (P): HA 4.629 4.629 4.274 0.355 RESID 910 (P): C 176.353 176.353 177.769 -1.416 RESID 910 (P): CA 52.798 52.798 64.276 -11.478 RESID 910 (P): CB 30.408 30.408 32.137 -1.729 RESID 911 (G): N 118.118 118.118 111.478 6.640 RESID 911 (G): C 173.987 173.987 174.364 -0.377 RESID 911 (G): CA 45.332 45.332 45.088 0.244 RESID 911 (G): H 7.869 7.869 8.632 -0.763 RESID 912 (T): N 109.041 109.041 112.325 -3.284 RESID 912 (T): HA 4.469 4.469 3.889 0.580 RESID 912 (T): C 174.144 174.144 174.372 -0.228 RESID 912 (T): CA 60.194 60.194 63.076 -2.882 RESID 912 (T): CB 72.812 72.812 67.340 5.473 RESID 912 (T): H 7.743 7.743 8.038 -0.295 RESID 913 (S): N 126.292 126.292 116.704 9.588 RESID 913 (S): HA 4.671 4.671 4.198 0.473 RESID 913 (S): C 174.781 174.781 174.615 0.166 RESID 913 (S): CA 57.411 57.411 60.954 -3.543 RESID 913 (S): CB 63.258 63.258 63.747 -0.489 RESID 913 (S): H 7.896 7.896 8.126 -0.230 RESID 914 (R): N 124.284 124.284 118.214 6.070 RESID 914 (R): HA 4.253 4.253 4.489 -0.236 RESID 914 (R): C 174.712 174.712 173.673 1.039 RESID 914 (R): CA 56.960 56.960 56.081 0.879 RESID 914 (R): CB 30.694 30.694 31.860 -1.166 RESID 914 (R): H 8.631 8.631 7.859 0.772 RESID 915 (Q): N 124.297 124.297 123.972 0.325 RESID 915 (Q): HA 5.381 5.381 5.239 0.142 RESID 915 (Q): C 174.377 174.377 174.165 0.212 RESID 915 (Q): CA 55.566 55.566 54.652 0.914 RESID 915 (Q): CB 31.006 31.006 31.587 -0.581 RESID 915 (Q): H 8.054 8.054 8.453 -0.399 RESID 916 (G): N 112.028 112.028 110.160 1.868 RESID 916 (G): C 172.185 172.185 171.569 0.616 RESID 916 (G): CA 45.247 45.247 45.364 -0.117 RESID 916 (G): H 8.818 8.818 8.791 0.027 RESID 917 (I): N 113.634 113.634 115.721 -2.087 RESID 917 (I): HA 6.028 6.028 4.398 1.630 RESID 917 (I): C 176.584 176.584 173.655 2.929 RESID 917 (I): CA 59.979 59.979 58.286 1.693 RESID 917 (I): CB 41.225 41.225 40.694 0.531 RESID 917 (I): H 8.714 8.714 7.611 1.103 RESID 918 (F): N 115.806 115.806 117.570 -1.764 RESID 918 (F): C 170.959 170.959 172.509 -1.550 RESID 918 (F): CA 55.619 55.619 55.034 0.585 RESID 918 (F): CB 38.622 38.622 39.193 -0.571 RESID 918 (F): H 8.573 8.573 7.189 1.384 RESID 919 (P): HA 4.100 4.100 4.334 -0.234 RESID 919 (P): C 178.655 178.655 177.476 1.179 RESID 919 (P): CA 60.998 60.998 61.800 -0.802 RESID 919 (P): CB 31.210 31.210 31.811 -0.602 RESID 920 (I): N 123.677 123.677 123.803 -0.126 RESID 920 (I): HA 3.691 3.691 3.879 -0.188 RESID 920 (I): C 176.798 176.798 178.059 -1.261 RESID 920 (I): CA 63.373 63.373 64.901 -1.528 RESID 920 (I): CB 38.851 38.851 37.643 1.208 RESID 920 (I): H 7.949 7.949 8.291 -0.342 RESID 921 (T): N 106.993 106.993 116.020 -9.027 RESID 921 (T): HA 4.294 4.294 4.022 0.272 RESID 921 (T): C 175.639 175.639 175.797 -0.158 RESID 921 (T): CA 62.983 62.983 66.850 -3.867 RESID 921 (T): CB 69.104 69.104 68.847 0.257 RESID 921 (T): H 7.500 7.500 8.266 -0.766 RESID 922 (Y): N 118.600 118.600 118.169 0.431 RESID 922 (Y): HA 4.640 4.640 4.716 -0.076 RESID 922 (Y): C 175.481 175.481 175.140 0.341 RESID 922 (Y): CA 59.448 59.448 58.231 1.217 RESID 922 (Y): CB 38.600 38.600 38.266 0.334 RESID 922 (Y): H 7.836 7.836 7.819 0.017 RESID 923 (V): N 109.058 109.058 118.232 -9.174 RESID 923 (V): HA 4.959 4.959 4.611 0.348 RESID 923 (V): C 172.905 172.905 174.746 -1.841 RESID 923 (V): CA 58.490 58.490 60.777 -2.287 RESID 923 (V): CB 35.287 35.287 35.388 -0.101 RESID 923 (V): H 7.701 7.701 7.717 -0.016 RESID 924 (D): N 120.115 120.115 124.885 -4.770 RESID 924 (D): HA 4.934 4.934 4.806 0.128 RESID 924 (D): C 175.863 175.863 175.443 0.420 RESID 924 (D): CA 52.934 52.934 51.952 0.982 RESID 924 (D): CB 42.263 42.263 42.802 -0.539 RESID 924 (D): H 8.658 8.658 9.130 -0.472 RESID 925 (V): N 125.090 125.090 127.028 -1.938 RESID 925 (V): HA 3.679 3.679 3.873 -0.194 RESID 925 (V): C 175.620 175.620 175.873 -0.253 RESID 925 (V): CA 64.215 64.215 63.162 1.053 RESID 925 (V): CB 31.721 31.721 31.895 -0.174 RESID 925 (V): H 8.911 8.911 8.700 0.211 RESID 926 (I): N 129.390 129.390 128.149 1.241 RESID 926 (I): HA 4.037 4.037 4.072 -0.035 RESID 926 (I): C 175.683 175.683 176.192 -0.509 RESID 926 (I): CA 61.578 61.578 62.123 -0.545 RESID 926 (I): CB 38.547 38.547 38.098 0.449 RESID 926 (I): H 8.519 8.519 8.269 0.250 RESID 927 (K): N 122.060 122.060 120.087 1.973 RESID 927 (K): HA 4.612 4.612 4.488 0.124 RESID 927 (K): C 175.204 175.204 174.835 0.369 RESID 927 (K): CA 55.597 55.597 55.284 0.313 RESID 927 (K): CB 35.633 35.633 34.943 0.690 RESID 927 (K): H 8.017 8.017 7.489 0.528 RESID 928 (R): N 126.441 126.441 125.615 0.826 RESID 928 (R): HA 4.427 4.427 4.464 -0.037 RESID 928 (R): C 173.959 173.959 174.832 -0.873 RESID 928 (R): CA 55.488 55.488 54.827 0.661 RESID 928 (R): CB 29.713 29.713 29.106 0.607 RESID 928 (R): H 8.729 8.729 8.527 0.202 RESID 929 (P): HA 4.513 4.513 4.515 -0.002 RESID 929 (P): CA 62.718 62.718 63.137 -0.419 RESID 929 (P): CB 31.616 31.616 32.383 -0.767 N HA C CA CB H RESID 791 (S): 2.562 0.028 1.525 0.520 1.127 0.030 RESID 792 (G): 2.844 ----- 1.360 0.616 ----- 0.727 RESID 793 (S): -0.193 -0.363 0.215 0.500 -1.603 -0.313 RESID 794 (E): 0.136 -0.256 0.496 -0.003 0.153 -0.227 RESID 795 (M): 5.312 -0.392 0.800 1.894 -2.927 0.698 RESID 796 (R): 1.065 0.007 -0.503 -0.359 0.544 -0.177 RESID 797 (P): ----- 0.398 0.537 -0.770 0.260 ----- RESID 798 (A): -1.115 -0.186 -1.512 0.661 0.264 -0.041 RESID 799 (R): -2.186 0.668 1.389 -1.065 0.605 0.735 RESID 800 (A): -1.429 -0.081 1.002 0.644 -1.012 0.141 RESID 801 (K): 3.175 -0.512 -1.607 0.186 -0.069 0.540 RESID 802 (F): -5.055 0.135 -0.491 -3.405 0.273 -0.525 RESID 803 (D): -2.812 -0.345 0.801 1.374 0.210 -0.373 RESID 804 (F): 0.308 0.280 0.038 -0.153 -0.669 0.451 RESID 805 (K): 1.578 -0.057 -0.253 -0.193 -1.794 -0.100 RESID 806 (A): 0.541 0.076 0.638 -0.698 1.383 -0.797 RESID 807 (Q): -0.225 -0.067 -0.264 -0.277 0.760 -0.163 RESID 808 (T): -5.986 0.079 1.581 -1.345 0.894 -0.160 RESID 809 (L): -3.536 0.104 0.067 -0.672 -0.222 -0.077 RESID 810 (K): -1.275 0.209 0.252 -1.610 1.098 -0.512 RESID 811 (E): 2.846 0.505 -1.797 -1.509 2.071 -0.399 RESID 812 (L): 7.594 ----- -2.084 -0.463 2.413 1.290 RESID 813 (P): ----- -0.171 1.381 0.279 -0.853 ----- RESID 814 (L): -4.139 0.119 0.703 -0.423 0.910 -0.387 RESID 815 (Q): 3.046 0.152 0.288 -0.209 -0.190 0.393 RESID 816 (K): -2.057 -0.648 0.318 0.470 1.016 -0.176 RESID 817 (G): 0.844 ----- -0.608 0.061 ----- -0.005 RESID 818 (D): 0.618 -0.268 -0.936 1.072 -0.332 0.165 RESID 819 (I): -3.802 0.337 -0.215 -0.967 -0.748 0.107 RESID 820 (V): 4.690 -0.400 -1.239 -1.103 -0.995 0.048 RESID 821 (Y): -1.018 0.129 0.660 0.195 0.051 0.118 RESID 822 (I): 0.237 -0.515 0.850 1.085 0.773 0.970 RESID 823 (Y): 0.656 0.296 0.276 -1.541 -1.815 1.367 RESID 824 (K): -5.765 0.154 0.304 -0.623 0.154 0.342 RESID 825 (Q): -1.077 0.635 0.296 0.306 -0.246 0.484 RESID 826 (I): 0.044 -0.266 -0.896 -0.237 -0.608 0.144 RESID 827 (D): 1.609 -0.339 0.284 0.589 -2.709 0.151 RESID 828 (Q): -3.702 -0.183 -0.950 -0.716 -0.274 0.125 RESID 829 (N): -0.867 -0.046 1.666 0.595 2.300 0.792 RESID 830 (W): 2.591 -0.202 -0.262 2.393 1.350 0.601 RESID 831 (Y): 0.108 0.452 0.390 -0.793 -0.118 -0.300 RESID 832 (E): -2.593 0.115 0.839 0.743 0.375 0.605 RESID 833 (G): 3.822 ----- -3.310 0.771 ----- 0.957 RESID 834 (E): -3.432 -0.025 -0.025 -0.127 1.305 -0.052 RESID 835 (H): -3.186 -0.280 -0.203 0.436 0.798 -0.444 RESID 836 (H): 0.356 0.047 0.079 -1.631 -0.394 -0.145 RESID 837 (G): -1.278 ----- 0.000 0.361 ----- -0.186 RESID 838 (R): 2.574 -0.212 -0.802 0.527 -0.871 -0.227 RESID 839 (V): -2.468 -0.126 1.784 -0.380 -0.082 -0.347 RESID 840 (G): -0.251 ----- -0.603 0.651 ----- 0.643 RESID 841 (I): -3.536 0.952 2.474 1.013 -0.907 0.755 RESID 842 (F): 0.744 0.065 -0.771 -0.935 -1.981 0.348 RESID 843 (P): ----- -1.203 0.037 -0.910 -0.912 ----- RESID 844 (R): -3.711 -0.113 0.370 -0.333 0.326 -0.617 RESID 845 (T): -5.083 -0.062 0.139 -1.298 0.170 -0.344 RESID 846 (Y): -0.695 -0.172 0.484 -0.696 -2.358 -0.814 RESID 847 (I): 1.175 -0.043 0.160 -0.873 -0.065 0.276 RESID 848 (E): 2.933 0.046 0.121 -0.620 -1.118 0.205 RESID 849 (L): 1.738 -0.283 1.252 1.730 -1.186 0.275 RESID 850 (L): -1.593 0.459 0.328 -1.885 -0.181 -0.715 RESID 852 (P): ----- -0.013 0.602 -0.682 -0.199 ----- RESID 853 (A): -1.896 -0.328 0.505 0.746 -0.686 0.176 RESID 854 (E): -1.824 0.112 0.094 -1.028 0.457 -0.467 RESID 855 (K): 2.850 -0.093 0.737 -0.834 0.229 0.537 RESID 856 (A): 1.584 -0.028 0.770 0.301 0.142 0.011 RESID 857 (Q): 0.608 ----- -1.459 -0.701 0.242 0.386 RESID 858 (P): ----- -0.031 -0.007 -0.762 -0.026 ----- RESID 859 (K): 1.288 -0.133 0.584 -0.567 -0.273 0.457 RESID 860 (K): 1.695 -0.309 -0.561 0.589 -1.509 -0.065 RESID 861 (L): 3.162 -0.259 -0.114 -0.517 1.677 -0.247 RESID 862 (T): -0.918 0.050 0.285 0.008 -0.887 0.199 RESID 863 (P): ----- -0.284 0.534 0.353 -0.134 ----- RESID 864 (V): 3.116 -0.529 0.379 1.052 -0.728 -0.041 RESID 865 (Q): 1.758 -0.037 -0.025 -0.402 0.898 -0.334 RESID 866 (V): 4.873 0.212 -0.289 -0.585 1.810 0.204 RESID 867 (L): 7.434 0.085 0.042 -0.899 0.286 0.895 RESID 868 (E): 6.933 0.170 -0.062 -1.160 3.944 0.029 RESID 869 (Y): 6.772 0.608 1.016 -2.515 0.549 0.250 RESID 870 (G): -1.464 ----- 0.684 -0.677 ----- 0.063 RESID 871 (E): 3.235 -0.299 -1.039 1.008 0.189 1.349 RESID 872 (A): 4.273 -0.046 -0.910 -0.916 1.636 0.541 RESID 873 (I): -2.044 -0.199 0.691 1.098 0.303 -0.289 RESID 874 (A): -2.183 -0.291 0.507 1.024 2.250 0.167 RESID 875 (K): 1.625 0.148 -2.112 -1.664 1.219 0.674 RESID 876 (F): -2.650 0.248 -1.238 -1.661 2.146 -0.180 RESID 877 (N): -5.473 0.195 0.547 -0.791 -0.892 -0.071 RESID 878 (F): -3.942 0.028 -0.022 -0.798 0.068 -0.291 RESID 879 (N): 2.694 -0.099 -1.030 -0.595 -0.036 0.219 RESID 880 (G): 0.580 ----- -1.063 0.656 ----- -0.344 RESID 881 (D): 4.244 -0.134 0.240 1.309 1.610 0.181 RESID 882 (T): -2.885 -0.107 0.723 0.535 -0.237 0.142 RESID 883 (Q): -2.120 0.050 0.245 0.016 0.589 0.025 RESID 884 (V): 0.437 0.189 0.952 -1.337 0.287 -0.533 RESID 885 (E): 1.891 0.206 -0.431 0.312 1.589 -0.071 RESID 886 (M): -0.174 -0.155 -2.433 -1.423 1.215 0.260 RESID 887 (S): -1.676 -0.426 0.759 0.717 -0.527 -0.607 RESID 888 (F): 0.049 -0.362 1.337 0.018 -0.515 0.407 RESID 889 (R): 1.872 0.365 -0.834 -0.829 -0.040 1.531 RESID 890 (K): -2.456 -0.689 -1.320 0.268 0.605 -0.245 RESID 891 (G): -0.775 ----- 0.590 -0.454 ----- -0.473 RESID 892 (E): -1.754 -0.186 -1.457 4.094 -0.388 -0.105 RESID 893 (R): -0.197 -0.258 -1.362 -0.584 -0.362 -0.339 RESID 894 (I): -0.114 -0.270 1.272 0.101 1.107 -0.159 RESID 895 (T): 3.482 -0.449 -0.268 1.270 -0.379 0.267 RESID 896 (L): -5.269 -0.012 -1.379 ----- ----- -0.221 RESID 897 (L): -1.791 0.345 -0.335 0.203 -0.706 0.377 RESID 898 (R): -6.412 -0.154 -0.385 0.157 -0.211 -0.300 RESID 899 (Q): 3.477 -0.434 -0.374 0.923 -0.525 0.615 RESID 900 (V): 4.232 -0.447 -0.447 1.769 0.272 -0.359 RESID 901 (D): 0.326 -0.435 0.122 -0.141 -3.357 0.106 RESID 902 (E): -4.493 -0.379 -0.734 0.567 -0.263 0.141 RESID 903 (N): -1.072 0.006 1.731 1.026 2.337 0.324 RESID 904 (W): 2.714 -0.100 0.324 0.754 -1.310 0.470 RESID 905 (Y): 5.668 -0.115 1.086 0.138 2.082 0.263 RESID 906 (E): -3.904 0.457 0.884 0.580 -0.345 0.225 RESID 907 (G): 2.979 ----- -2.407 0.760 ----- 0.868 RESID 908 (R): -1.742 0.071 -0.574 -0.171 0.409 0.163 RESID 909 (I): 1.913 0.421 0.377 -1.753 -2.848 -0.357 RESID 910 (P): ----- 0.355 -1.416 -11.478 -1.729 ----- RESID 911 (G): 6.640 ----- -0.377 0.244 ----- -0.763 RESID 912 (T): -3.284 0.580 -0.228 -2.882 5.473 -0.295 RESID 913 (S): 9.588 0.473 0.166 -3.543 -0.489 -0.230 RESID 914 (R): 6.070 -0.236 1.039 0.879 -1.166 0.772 RESID 915 (Q): 0.325 0.142 0.212 0.914 -0.581 -0.399 RESID 916 (G): 1.868 ----- 0.616 -0.117 ----- 0.027 RESID 917 (I): -2.087 1.630 2.929 1.693 0.531 1.103 RESID 918 (F): -1.764 ----- -1.550 0.585 -0.571 1.384 RESID 919 (P): ----- -0.234 1.179 -0.802 -0.602 ----- RESID 920 (I): -0.126 -0.188 -1.261 -1.528 1.208 -0.342 RESID 921 (T): -9.027 0.272 -0.158 -3.867 0.257 -0.766 RESID 922 (Y): 0.431 -0.076 0.341 1.217 0.334 0.017 RESID 923 (V): -9.174 0.348 -1.841 -2.287 -0.101 -0.016 RESID 924 (D): -4.770 0.128 0.420 0.982 -0.539 -0.472 RESID 925 (V): -1.938 -0.194 -0.253 1.053 -0.174 0.211 RESID 926 (I): 1.241 -0.035 -0.509 -0.545 0.449 0.250 RESID 927 (K): 1.973 0.124 0.369 0.313 0.690 0.528 RESID 928 (R): 0.826 -0.037 -0.873 0.661 0.607 0.202 RESID 929 (P): ----- -0.002 ----- -0.419 -0.767 ----- DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 129 Average Difference: -0.054 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 147 Average Difference: 0.031 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 137 Average Difference: 0.003 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 138 Average Difference: 0.218 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 127 Average Difference: -0.065 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 129 Average Difference: -0.105 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.537 -0.141 RESID 790 (M): CA 55.378 55.378 56.034 -0.656 RESID 790 (M): CB 32.960 32.960 32.897 0.063 RESID 791 (S): N 118.373 118.373 117.889 0.484 RESID 791 (S): HA 4.362 4.362 4.580 -0.218 RESID 791 (S): C 175.043 175.043 174.999 0.044 RESID 791 (S): CA 58.532 58.532 58.018 0.514 RESID 791 (S): CB 63.749 63.749 64.607 -0.858 RESID 791 (S): H 8.657 8.657 8.150 0.507 RESID 792 (G): N 111.254 111.254 111.962 -0.708 RESID 792 (G): C 174.362 174.362 174.184 0.178 RESID 792 (G): CA 45.539 45.539 45.238 0.301 RESID 792 (G): H 8.560 8.560 8.442 0.118 RESID 793 (S): N 115.369 115.369 116.322 -0.953 RESID 793 (S): HA 4.409 4.409 4.672 -0.263 RESID 793 (S): C 174.396 174.396 173.136 1.260 RESID 793 (S): CA 58.485 58.485 57.900 0.585 RESID 793 (S): CB 63.845 63.845 65.007 -1.162 RESID 793 (S): H 8.102 8.102 7.926 0.176 RESID 794 (E): N 122.660 122.660 123.870 -1.210 RESID 794 (E): HA 4.210 4.210 4.684 -0.474 RESID 794 (E): C 175.970 175.970 175.489 0.481 RESID 794 (E): CA 56.849 56.849 55.822 1.027 RESID 794 (E): CB 30.261 30.261 31.605 -1.344 RESID 794 (E): H 8.565 8.565 8.584 -0.019 RESID 795 (M): N 119.544 119.544 118.718 0.826 RESID 795 (M): HA 4.653 4.653 4.962 -0.309 RESID 795 (M): C 175.590 175.590 175.840 -0.250 RESID 795 (M): CA 55.135 55.135 53.591 1.544 RESID 795 (M): CB 32.378 32.378 35.218 -2.840 RESID 795 (M): H 8.156 8.156 8.473 -0.317 RESID 796 (R): N 122.177 122.177 121.212 0.965 RESID 796 (R): HA 4.911 4.911 4.895 0.016 RESID 796 (R): C 173.378 173.378 174.302 -0.924 RESID 796 (R): CA 52.935 52.935 53.887 -0.952 RESID 796 (R): CB 32.172 32.172 31.170 1.002 RESID 796 (R): H 8.358 8.358 8.682 -0.324 RESID 797 (P): HA 4.696 4.696 4.769 -0.073 RESID 797 (P): C 175.805 175.805 175.554 0.251 RESID 797 (P): CA 62.157 62.157 62.043 0.114 RESID 797 (P): CB 32.377 32.377 32.207 0.170 RESID 798 (A): N 123.383 123.383 124.136 -0.753 RESID 798 (A): HA 4.699 4.699 5.139 -0.440 RESID 798 (A): C 173.534 173.534 174.926 -1.392 RESID 798 (A): CA 50.823 50.823 50.285 0.538 RESID 798 (A): CB 23.723 23.723 23.471 0.252 RESID 798 (A): H 8.820 8.820 8.797 0.023 RESID 799 (R): N 118.968 118.968 121.399 -2.431 RESID 799 (R): HA 5.341 5.341 5.221 0.120 RESID 799 (R): C 176.215 176.215 175.211 1.004 RESID 799 (R): CA 53.122 53.122 53.726 -0.604 RESID 799 (R): CB 34.439 34.439 33.488 0.951 RESID 799 (R): H 8.803 8.803 8.188 0.615 RESID 800 (A): N 128.073 128.073 129.443 -1.370 RESID 800 (A): HA 4.537 4.537 4.662 -0.125 RESID 800 (A): C 178.146 178.146 176.005 2.141 RESID 800 (A): CA 52.208 52.208 51.439 0.769 RESID 800 (A): CB 18.654 18.654 19.671 -1.017 RESID 800 (A): H 9.037 9.037 9.020 0.017 RESID 801 (K): N 127.334 127.334 123.762 3.572 RESID 801 (K): HA 3.758 3.758 4.042 -0.284 RESID 801 (K): C 174.213 174.213 175.385 -1.172 RESID 801 (K): CA 57.344 57.344 56.831 0.513 RESID 801 (K): CB 33.647 33.647 33.225 0.422 RESID 801 (K): H 9.291 9.291 8.308 0.983 RESID 802 (F): N 111.696 111.696 117.591 -5.895 RESID 802 (F): HA 4.741 4.741 4.383 0.358 RESID 802 (F): C 173.408 173.408 174.534 -1.126 RESID 802 (F): CA 53.369 53.369 56.657 -3.288 RESID 802 (F): CB 43.242 43.242 41.713 1.529 RESID 802 (F): H 7.069 7.069 7.361 -0.292 RESID 803 (D): N 117.498 117.498 121.550 -4.052 RESID 803 (D): HA 4.524 4.524 4.803 -0.279 RESID 803 (D): C 175.782 175.782 175.087 0.695 RESID 803 (D): CA 54.726 54.726 53.791 0.935 RESID 803 (D): CB 41.154 41.154 41.519 -0.365 RESID 803 (D): H 8.339 8.339 8.460 -0.121 RESID 804 (F): N 123.264 123.264 121.748 1.516 RESID 804 (F): HA 4.992 4.992 4.893 0.099 RESID 804 (F): C 173.750 173.750 173.749 0.001 RESID 804 (F): CA 56.221 56.221 57.671 -1.450 RESID 804 (F): CB 42.132 42.132 43.346 -1.214 RESID 804 (F): H 9.223 9.223 9.402 -0.179 RESID 805 (K): N 129.548 129.548 128.083 1.465 RESID 805 (K): HA 4.121 4.121 4.442 -0.321 RESID 805 (K): C 174.042 174.042 174.769 -0.727 RESID 805 (K): CA 54.368 54.368 54.342 0.026 RESID 805 (K): CB 31.781 31.781 33.319 -1.538 RESID 805 (K): H 8.125 8.125 7.992 0.133 RESID 806 (A): N 127.231 127.231 127.974 -0.743 RESID 806 (A): HA 3.882 3.882 4.173 -0.291 RESID 806 (A): C 178.066 178.066 177.662 0.404 RESID 806 (A): CA 51.598 51.598 52.842 -1.244 RESID 806 (A): CB 20.505 20.505 19.084 1.421 RESID 806 (A): H 7.291 7.291 8.376 -1.085 RESID 807 (Q): N 121.482 121.482 122.328 -0.846 RESID 807 (Q): HA 4.326 4.326 4.253 0.073 RESID 807 (Q): C 175.927 175.927 175.692 0.235 RESID 807 (Q): CA 56.206 56.206 56.636 -0.430 RESID 807 (Q): CB 30.942 30.942 29.864 1.078 RESID 807 (Q): H 9.375 9.375 8.970 0.405 RESID 808 (T): N 108.842 108.842 115.021 -6.179 RESID 808 (T): HA 4.661 4.661 4.470 0.191 RESID 808 (T): C 175.262 175.262 174.475 0.787 RESID 808 (T): CA 59.313 59.313 60.300 -0.987 RESID 808 (T): CB 71.810 71.810 70.987 0.823 RESID 808 (T): H 7.472 7.472 7.603 -0.131 RESID 809 (L): N 119.518 119.518 126.742 -7.224 RESID 809 (L): HA 4.200 4.200 3.916 0.284 RESID 809 (L): C 177.895 177.895 178.702 -0.807 RESID 809 (L): CA 57.087 57.087 58.197 -1.110 RESID 809 (L): CB 41.901 41.901 41.777 0.124 RESID 809 (L): H 8.387 8.387 8.872 -0.485 RESID 810 (K): N 115.587 115.587 118.062 -2.475 RESID 810 (K): HA 4.230 4.230 4.075 0.155 RESID 810 (K): C 177.172 177.172 177.158 0.014 RESID 810 (K): CA 56.807 56.807 58.183 -1.376 RESID 810 (K): CB 33.059 33.059 32.698 0.361 RESID 810 (K): H 7.707 7.707 8.236 -0.529 RESID 811 (E): N 119.522 119.522 116.844 2.678 RESID 811 (E): HA 4.699 4.699 4.440 0.259 RESID 811 (E): C 174.240 174.240 175.596 -1.356 RESID 811 (E): CA 55.419 55.419 56.734 -1.315 RESID 811 (E): CB 32.354 32.354 30.757 1.597 RESID 811 (E): H 7.244 7.244 8.089 -0.845 RESID 812 (L): N 126.910 126.910 117.215 9.695 RESID 812 (L): C 172.269 172.269 174.542 -2.273 RESID 812 (L): CA 50.511 50.511 51.406 -0.895 RESID 812 (L): CB 45.092 45.092 43.911 1.181 RESID 812 (L): H 9.168 9.168 8.360 0.808 RESID 813 (P): HA 4.437 4.437 4.931 -0.494 RESID 813 (P): C 176.755 176.755 175.901 0.854 RESID 813 (P): CA 62.546 62.546 62.657 -0.111 RESID 813 (P): CB 31.975 31.975 32.501 -0.526 RESID 814 (L): N 118.726 118.726 122.300 -3.574 RESID 814 (L): HA 4.646 4.646 4.750 -0.104 RESID 814 (L): C 176.452 176.452 174.845 1.607 RESID 814 (L): CA 53.391 53.391 54.541 -1.150 RESID 814 (L): CB 46.896 46.896 47.119 -0.223 RESID 814 (L): H 8.532 8.532 9.198 -0.666 RESID 815 (Q): N 123.473 123.473 123.442 0.031 RESID 815 (Q): HA 4.751 4.751 4.572 0.179 RESID 815 (Q): C 174.820 174.820 175.889 -1.069 RESID 815 (Q): CA 53.336 53.336 54.036 -0.700 RESID 815 (Q): CB 31.094 31.094 30.666 0.428 RESID 815 (Q): H 8.938 8.938 8.950 -0.012 RESID 816 (K): N 122.982 122.982 124.864 -1.882 RESID 816 (K): HA 3.115 3.115 4.087 -0.972 RESID 816 (K): C 177.030 177.030 175.920 1.110 RESID 816 (K): CA 58.676 58.676 56.892 1.784 RESID 816 (K): CB 32.242 32.242 30.490 1.752 RESID 816 (K): H 8.888 8.888 8.888 0.000 RESID 817 (G): N 115.370 115.370 107.499 7.871 RESID 817 (G): C 174.271 174.271 173.565 0.706 RESID 817 (G): CA 44.661 44.661 44.997 -0.336 RESID 817 (G): H 8.870 8.870 8.252 0.618 RESID 818 (D): N 123.102 123.102 121.398 1.704 RESID 818 (D): HA 4.329 4.329 4.912 -0.583 RESID 818 (D): C 175.076 175.076 174.899 0.177 RESID 818 (D): CA 55.595 55.595 52.389 3.205 RESID 818 (D): CB 41.538 41.538 42.521 -0.983 RESID 818 (D): H 8.468 8.468 7.970 0.498 RESID 819 (I): N 121.053 121.053 119.665 1.388 RESID 819 (I): HA 4.820 4.820 4.624 0.196 RESID 819 (I): C 175.630 175.630 175.248 0.382 RESID 819 (I): CA 58.602 58.602 58.832 -0.230 RESID 819 (I): CB 36.541 36.541 38.572 -2.031 RESID 819 (I): H 8.286 8.286 8.195 0.091 RESID 820 (V): N 124.554 124.554 119.055 5.499 RESID 820 (V): HA 4.679 4.679 4.870 -0.191 RESID 820 (V): C 172.751 172.751 174.043 -1.292 RESID 820 (V): CA 57.861 57.861 59.503 -1.642 RESID 820 (V): CB 34.372 34.372 35.224 -0.852 RESID 820 (V): H 8.717 8.717 8.745 -0.028 RESID 821 (Y): N 120.296 120.296 121.949 -1.653 RESID 821 (Y): HA 4.803 4.803 4.825 -0.022 RESID 821 (Y): C 175.760 175.760 175.818 -0.058 RESID 821 (Y): CA 56.838 56.838 56.694 0.144 RESID 821 (Y): CB 40.132 40.132 40.113 0.019 RESID 821 (Y): H 8.360 8.360 8.385 -0.025 RESID 822 (I): N 123.440 123.440 124.660 -1.220 RESID 822 (I): HA 3.865 3.865 4.465 -0.600 RESID 822 (I): C 176.541 176.541 176.376 0.165 RESID 822 (I): CA 62.327 62.327 62.473 -0.146 RESID 822 (I): CB 39.429 39.429 38.475 0.954 RESID 822 (I): H 8.991 8.991 8.342 0.649 RESID 823 (Y): N 127.197 127.197 125.989 1.208 RESID 823 (Y): HA 5.068 5.068 4.989 0.079 RESID 823 (Y): C 176.327 176.327 174.743 1.584 RESID 823 (Y): CA 56.331 56.331 56.167 0.164 RESID 823 (Y): CB 38.285 38.285 40.743 -2.458 RESID 823 (Y): H 9.699 9.699 8.845 0.854 RESID 824 (K): N 113.691 113.691 120.374 -6.683 RESID 824 (K): HA 4.664 4.664 4.254 0.410 RESID 824 (K): C 174.044 174.044 173.755 0.289 RESID 824 (K): CA 55.301 55.301 55.579 -0.278 RESID 824 (K): CB 35.104 35.104 33.778 1.326 RESID 824 (K): H 7.904 7.904 7.311 0.593 RESID 825 (Q): N 122.998 122.998 126.161 -3.163 RESID 825 (Q): HA 4.614 4.614 4.430 0.184 RESID 825 (Q): C 175.372 175.372 175.227 0.145 RESID 825 (Q): CA 55.970 55.970 55.910 0.060 RESID 825 (Q): CB 29.014 29.014 29.470 -0.456 RESID 825 (Q): H 9.091 9.091 8.763 0.328 RESID 826 (I): N 126.911 126.911 126.636 0.275 RESID 826 (I): HA 3.950 3.950 4.020 -0.070 RESID 826 (I): C 175.447 175.447 176.417 -0.970 RESID 826 (I): CA 62.062 62.062 62.482 -0.420 RESID 826 (I): CB 38.179 38.179 38.241 -0.062 RESID 826 (I): H 8.356 8.356 8.713 -0.357 RESID 827 (D): N 118.575 118.575 116.906 1.669 RESID 827 (D): HA 4.419 4.419 4.908 -0.489 RESID 827 (D): C 175.673 175.673 174.946 0.727 RESID 827 (D): CA 53.255 53.255 52.553 0.702 RESID 827 (D): CB 40.120 40.120 44.010 -3.890 RESID 827 (D): H 7.952 7.952 7.566 0.386 RESID 828 (Q): N 113.633 113.633 117.476 -3.843 RESID 828 (Q): HA 3.872 3.872 3.993 -0.121 RESID 828 (Q): C 175.745 175.745 176.138 -0.393 RESID 828 (Q): CA 58.261 58.261 58.199 0.062 RESID 828 (Q): CB 28.498 28.498 28.923 -0.425 RESID 828 (Q): H 8.468 8.468 8.635 -0.167 RESID 829 (N): N 114.412 114.412 115.440 -1.028 RESID 829 (N): HA 4.742 4.742 4.490 0.252 RESID 829 (N): C 175.652 175.652 174.865 0.787 RESID 829 (N): CA 53.641 53.641 53.347 0.293 RESID 829 (N): CB 41.815 41.815 38.851 2.964 RESID 829 (N): H 8.799 8.799 8.232 0.567 RESID 830 (W): N 121.661 121.661 120.159 1.502 RESID 830 (W): HA 4.810 4.810 4.211 0.599 RESID 830 (W): C 175.077 175.077 175.529 -0.452 RESID 830 (W): CA 57.290 57.290 58.452 -1.162 RESID 830 (W): CB 32.570 32.570 29.735 2.835 RESID 830 (W): H 8.033 8.033 7.940 0.093 RESID 831 (Y): N 120.163 120.163 119.206 0.957 RESID 831 (Y): HA 5.045 5.045 4.536 0.509 RESID 831 (Y): C 173.672 173.672 173.158 0.514 RESID 831 (Y): CA 56.372 56.372 56.997 -0.625 RESID 831 (Y): CB 42.726 42.726 42.184 0.542 RESID 831 (Y): H 8.721 8.721 7.846 0.875 RESID 832 (E): N 117.935 117.935 121.172 -3.237 RESID 832 (E): HA 4.937 4.937 4.761 0.176 RESID 832 (E): C 176.121 176.121 175.082 1.039 RESID 832 (E): CA 54.404 54.404 54.026 0.378 RESID 832 (E): CB 33.955 33.955 33.404 0.551 RESID 832 (E): H 8.696 8.696 8.195 0.501 RESID 833 (G): N 115.171 115.171 111.478 3.693 RESID 833 (G): C 168.962 168.962 172.326 -3.364 RESID 833 (G): CA 46.623 46.623 45.233 1.390 RESID 833 (G): H 9.063 9.063 8.378 0.685 RESID 834 (E): N 117.849 117.849 120.336 -2.487 RESID 834 (E): HA 5.689 5.689 5.476 0.213 RESID 834 (E): C 175.077 175.077 175.018 0.059 RESID 834 (E): CA 53.966 53.966 54.505 -0.539 RESID 834 (E): CB 35.044 35.044 33.403 1.641 RESID 834 (E): H 8.708 8.708 8.758 -0.050 RESID 835 (H): N 120.973 120.973 126.545 -5.572 RESID 835 (H): HA 4.834 4.834 4.928 -0.094 RESID 835 (H): C 174.509 174.509 174.530 -0.021 RESID 835 (H): CA 56.249 56.249 56.563 -0.314 RESID 835 (H): CB 33.211 33.211 32.773 0.438 RESID 835 (H): H 8.799 8.799 9.418 -0.619 RESID 836 (H): N 125.728 125.728 125.214 0.514 RESID 836 (H): HA 4.166 4.166 3.941 0.225 RESID 836 (H): C 175.012 175.012 175.281 -0.269 RESID 836 (H): CA 55.689 55.689 56.362 -0.673 RESID 836 (H): CB 27.994 27.994 28.275 -0.281 RESID 836 (H): H 9.163 9.163 8.881 0.282 RESID 837 (G): N 104.909 104.909 104.778 0.131 RESID 837 (G): C 173.235 173.235 173.602 -0.367 RESID 837 (G): CA 45.654 45.654 45.322 0.332 RESID 837 (G): H 9.070 9.070 8.620 0.450 RESID 838 (R): N 122.925 122.925 119.046 3.879 RESID 838 (R): HA 4.593 4.593 4.808 -0.215 RESID 838 (R): C 173.682 173.682 173.920 -0.238 RESID 838 (R): CA 54.881 54.881 54.715 0.166 RESID 838 (R): CB 32.058 32.058 33.707 -1.649 RESID 838 (R): H 7.814 7.814 7.743 0.071 RESID 839 (V): N 123.572 123.572 122.967 0.605 RESID 839 (V): HA 5.134 5.134 5.534 -0.400 RESID 839 (V): C 177.296 177.296 174.483 2.813 RESID 839 (V): CA 60.200 60.200 59.799 0.401 RESID 839 (V): CB 33.994 33.994 35.286 -1.292 RESID 839 (V): H 8.360 8.360 8.449 -0.089 RESID 840 (G): N 114.006 114.006 114.071 -0.065 RESID 840 (G): C 171.246 171.246 172.184 -0.938 RESID 840 (G): CA 45.896 45.896 44.949 0.947 RESID 840 (G): H 8.951 8.951 8.317 0.634 RESID 841 (I): N 112.496 112.496 116.760 -4.264 RESID 841 (I): HA 5.881 5.881 4.871 1.010 RESID 841 (I): C 176.120 176.120 173.750 2.370 RESID 841 (I): CA 59.367 59.367 58.782 0.585 RESID 841 (I): CB 40.917 40.917 41.925 -1.008 RESID 841 (I): H 8.434 8.434 8.213 0.221 RESID 842 (F): N 116.289 116.289 116.946 -0.657 RESID 842 (F): HA 4.971 4.971 4.909 0.062 RESID 842 (F): C 171.777 171.777 172.710 -0.933 RESID 842 (F): CA 54.265 54.265 55.332 -1.067 RESID 842 (F): CB 37.515 37.515 40.092 -2.577 RESID 842 (F): H 8.408 8.408 7.829 0.579 RESID 843 (P): HA 3.934 3.934 3.936 -0.002 RESID 843 (P): C 178.228 178.228 177.668 0.560 RESID 843 (P): CA 61.613 61.613 62.574 -0.961 RESID 843 (P): CB 31.395 31.395 31.627 -0.231 RESID 844 (R): N 122.291 122.291 125.004 -2.713 RESID 844 (R): HA 3.944 3.944 4.153 -0.209 RESID 844 (R): C 178.171 178.171 177.642 0.529 RESID 844 (R): CA 58.618 58.618 59.851 -1.233 RESID 844 (R): CB 30.297 30.297 29.260 1.037 RESID 844 (R): H 7.906 7.906 8.412 -0.506 RESID 845 (T): N 105.068 105.068 110.559 -5.491 RESID 845 (T): HA 4.159 4.159 4.171 -0.012 RESID 845 (T): C 175.363 175.363 174.559 0.804 RESID 845 (T): CA 63.035 63.035 64.611 -1.576 RESID 845 (T): CB 69.022 69.022 68.135 0.887 RESID 845 (T): H 7.907 7.907 8.132 -0.225 RESID 846 (Y): N 118.977 118.977 119.746 -0.769 RESID 846 (Y): HA 4.535 4.535 4.739 -0.204 RESID 846 (Y): C 174.917 174.917 174.696 0.221 RESID 846 (Y): CA 58.751 58.751 58.447 0.304 RESID 846 (Y): CB 38.055 38.055 39.635 -1.579 RESID 846 (Y): H 7.611 7.611 7.768 -0.157 RESID 847 (I): N 113.230 113.230 111.883 1.347 RESID 847 (I): HA 5.099 5.099 5.118 -0.019 RESID 847 (I): C 174.141 174.141 174.505 -0.364 RESID 847 (I): CA 57.454 57.454 58.287 -0.833 RESID 847 (I): CB 42.191 42.191 42.267 -0.076 RESID 847 (I): H 7.390 7.390 7.560 -0.170 RESID 848 (E): N 121.909 121.909 121.442 0.467 RESID 848 (E): HA 4.548 4.548 4.654 -0.106 RESID 848 (E): C 175.193 175.193 175.096 0.097 RESID 848 (E): CA 53.664 53.664 53.948 -0.284 RESID 848 (E): CB 32.624 32.624 31.685 0.939 RESID 848 (E): H 8.786 8.786 8.662 0.124 RESID 849 (L): N 126.431 126.431 127.527 -1.096 RESID 849 (L): HA 4.091 4.091 4.024 0.067 RESID 849 (L): C 177.019 177.019 176.867 0.152 RESID 849 (L): CA 55.667 55.667 55.286 0.381 RESID 849 (L): CB 41.542 41.542 41.934 -0.392 RESID 849 (L): H 8.730 8.730 8.872 -0.142 RESID 850 (L): N 123.942 123.942 122.347 1.595 RESID 850 (L): HA 4.562 4.562 4.035 0.527 RESID 850 (L): C 174.453 174.453 174.414 0.039 RESID 850 (L): CA 52.805 52.805 54.326 -1.521 RESID 850 (L): CB 40.963 40.963 40.978 -0.015 RESID 850 (L): H 7.846 7.846 8.467 -0.621 RESID 852 (P): HA 4.329 4.329 4.480 -0.151 RESID 852 (P): C 176.580 176.580 176.334 0.246 RESID 852 (P): CA 62.903 62.903 62.741 0.162 RESID 852 (P): CB 31.765 31.765 32.777 -1.012 RESID 853 (A): N 124.102 124.102 124.806 -0.704 RESID 853 (A): HA 4.240 4.240 4.471 -0.231 RESID 853 (A): C 177.767 177.767 177.883 -0.116 RESID 853 (A): CA 52.258 52.258 52.043 0.215 RESID 853 (A): CB 19.516 19.516 19.625 -0.109 RESID 853 (A): H 8.354 8.354 8.215 0.139 RESID 854 (E): N 120.540 120.540 120.054 0.486 RESID 854 (E): HA 4.203 4.203 4.346 -0.143 RESID 854 (E): C 176.402 176.402 175.648 0.754 RESID 854 (E): CA 56.380 56.380 56.314 0.066 RESID 854 (E): CB 30.432 30.432 30.331 0.101 RESID 854 (E): H 8.348 8.348 8.150 0.198 RESID 855 (K): N 122.717 122.717 122.607 0.110 RESID 855 (K): HA 4.215 4.215 4.515 -0.300 RESID 855 (K): C 176.078 176.078 175.386 0.692 RESID 855 (K): CA 56.018 56.018 56.159 -0.141 RESID 855 (K): CB 33.187 33.187 33.078 0.109 RESID 855 (K): H 8.305 8.305 8.549 -0.244 RESID 856 (A): N 125.584 125.584 128.847 -3.263 RESID 856 (A): HA 4.241 4.241 4.552 -0.311 RESID 856 (A): C 177.276 177.276 176.483 0.793 RESID 856 (A): CA 52.046 52.046 52.227 -0.181 RESID 856 (A): CB 19.294 19.294 19.384 -0.090 RESID 856 (A): H 8.219 8.219 8.611 -0.392 RESID 857 (Q): N 121.223 121.223 120.341 0.882 RESID 857 (Q): C 173.964 173.964 173.527 0.437 RESID 857 (Q): CA 53.490 53.490 53.783 -0.293 RESID 857 (Q): CB 29.040 29.040 28.907 0.134 RESID 857 (Q): H 8.333 8.333 8.249 0.084 RESID 858 (P): HA 4.338 4.338 4.474 -0.136 RESID 858 (P): C 176.696 176.696 176.144 0.552 RESID 858 (P): CA 62.910 62.910 62.975 -0.065 RESID 858 (P): CB 32.075 32.075 32.212 -0.137 RESID 859 (K): N 121.891 121.891 121.325 0.566 RESID 859 (K): HA 4.190 4.190 4.562 -0.372 RESID 859 (K): C 176.382 176.382 175.630 0.752 RESID 859 (K): CA 56.130 56.130 55.621 0.509 RESID 859 (K): CB 33.070 33.070 34.256 -1.186 RESID 859 (K): H 8.355 8.355 8.281 0.074 RESID 860 (K): N 123.002 123.002 123.108 -0.106 RESID 860 (K): HA 4.245 4.245 4.463 -0.218 RESID 860 (K): C 176.131 176.131 175.241 0.890 RESID 860 (K): CA 55.852 55.852 56.197 -0.345 RESID 860 (K): CB 33.148 33.148 33.703 -0.555 RESID 860 (K): H 8.267 8.267 8.395 -0.128 RESID 861 (L): N 124.576 124.576 123.912 0.664 RESID 861 (L): HA 4.356 4.356 4.728 -0.372 RESID 861 (L): C 177.069 177.069 176.813 0.256 RESID 861 (L): CA 54.795 54.795 55.208 -0.413 RESID 861 (L): CB 42.350 42.350 43.083 -0.733 RESID 861 (L): H 8.316 8.316 8.534 -0.218 RESID 862 (T): N 117.878 117.878 117.697 0.181 RESID 862 (T): HA 4.729 4.729 4.643 0.086 RESID 862 (T): C 172.639 172.639 172.420 0.219 RESID 862 (T): CA 59.644 59.644 59.576 0.068 RESID 862 (T): CB 69.476 69.476 69.734 -0.258 RESID 862 (T): H 8.162 8.162 8.260 -0.098 RESID 863 (P): HA 4.368 4.368 4.608 -0.240 RESID 863 (P): C 176.753 176.753 176.848 -0.095 RESID 863 (P): CA 63.192 63.192 62.566 0.626 RESID 863 (P): CB 32.058 32.058 32.439 -0.381 RESID 864 (V): N 120.359 120.359 120.272 0.087 RESID 864 (V): HA 3.985 3.985 3.866 0.119 RESID 864 (V): C 175.964 175.964 176.577 -0.613 RESID 864 (V): CA 62.342 62.342 63.748 -1.407 RESID 864 (V): CB 32.521 32.521 31.844 0.677 RESID 864 (V): H 8.102 8.102 8.321 -0.219 RESID 865 (Q): N 124.642 124.642 118.671 5.971 RESID 865 (Q): HA 4.286 4.286 4.398 -0.112 RESID 865 (Q): C 175.443 175.443 175.263 0.180 RESID 865 (Q): CA 55.595 55.595 55.157 0.438 RESID 865 (Q): CB 29.739 29.739 29.189 0.550 RESID 865 (Q): H 8.333 8.333 8.053 0.280 RESID 866 (V): N 123.436 123.436 120.966 2.470 RESID 866 (V): HA 3.969 3.969 4.263 -0.294 RESID 866 (V): C 175.685 175.685 175.850 -0.165 RESID 866 (V): CA 62.398 62.398 61.605 0.792 RESID 866 (V): CB 32.832 32.832 32.322 0.510 RESID 866 (V): H 8.189 8.189 8.292 -0.103 RESID 867 (L): N 127.515 127.515 127.333 0.182 RESID 867 (L): HA 4.262 4.262 4.694 -0.432 RESID 867 (L): C 177.037 177.037 175.878 1.159 RESID 867 (L): CA 55.688 55.688 53.997 1.691 RESID 867 (L): CB 42.552 42.552 41.747 0.805 RESID 867 (L): H 8.679 8.679 8.396 0.283 RESID 868 (E): N 120.794 120.794 123.894 -3.100 RESID 868 (E): HA 4.219 4.219 4.501 -0.282 RESID 868 (E): C 175.353 175.353 174.796 0.557 RESID 868 (E): CA 55.753 55.753 55.989 -0.236 RESID 868 (E): CB 31.419 31.419 32.744 -1.325 RESID 868 (E): H 8.272 8.272 8.236 0.036 RESID 869 (Y): N 121.165 121.165 121.518 -0.353 RESID 869 (Y): HA 4.700 4.700 4.747 -0.047 RESID 869 (Y): C 176.824 176.824 176.712 0.112 RESID 869 (Y): CA 56.809 56.809 57.375 -0.566 RESID 869 (Y): CB 38.650 38.650 40.164 -1.514 RESID 869 (Y): H 8.003 8.003 8.488 -0.485 RESID 870 (G): N 104.958 104.958 110.622 -5.664 RESID 870 (G): C 173.846 173.846 172.934 0.912 RESID 870 (G): CA 44.219 44.219 45.090 -0.871 RESID 870 (G): H 8.590 8.590 8.932 -0.342 RESID 871 (E): N 122.341 122.341 120.415 1.926 RESID 871 (E): HA 5.222 5.222 5.405 -0.183 RESID 871 (E): C 173.827 173.827 174.788 -0.961 RESID 871 (E): CA 55.859 55.859 55.068 0.791 RESID 871 (E): CB 34.934 34.934 34.331 0.603 RESID 871 (E): H 9.246 9.246 8.300 0.946 RESID 872 (A): N 126.709 126.709 123.179 3.530 RESID 872 (A): HA 5.104 5.104 5.196 -0.092 RESID 872 (A): C 174.022 174.022 174.813 -0.791 RESID 872 (A): CA 50.135 50.135 51.125 -0.990 RESID 872 (A): CB 24.498 24.498 22.856 1.642 RESID 872 (A): H 9.266 9.266 8.533 0.733 RESID 873 (I): N 118.554 118.554 121.162 -2.608 RESID 873 (I): HA 4.614 4.614 4.909 -0.295 RESID 873 (I): C 176.132 176.132 175.713 0.419 RESID 873 (I): CA 58.788 58.788 57.603 1.185 RESID 873 (I): CB 40.630 40.630 39.896 0.734 RESID 873 (I): H 8.522 8.522 8.202 0.320 RESID 874 (A): N 129.739 129.739 131.556 -1.817 RESID 874 (A): HA 4.037 4.037 4.066 -0.029 RESID 874 (A): C 178.259 178.259 177.418 0.841 RESID 874 (A): CA 53.337 53.337 52.387 0.950 RESID 874 (A): CB 21.278 21.278 19.047 2.231 RESID 874 (A): H 8.608 8.608 8.094 0.514 RESID 875 (K): N 127.308 127.308 125.016 2.292 RESID 875 (K): HA 4.024 4.024 3.829 0.195 RESID 875 (K): C 174.098 174.098 176.301 -2.203 RESID 875 (K): CA 57.099 57.099 58.384 -1.285 RESID 875 (K): CB 33.984 33.984 32.579 1.405 RESID 875 (K): H 9.298 9.298 8.137 1.161 RESID 876 (F): N 113.423 113.423 116.668 -3.245 RESID 876 (F): HA 4.911 4.911 4.592 0.319 RESID 876 (F): C 174.050 174.050 175.007 -0.957 RESID 876 (F): CA 53.845 53.845 56.435 -2.590 RESID 876 (F): CB 43.742 43.742 41.745 1.997 RESID 876 (F): H 7.328 7.328 7.360 -0.032 RESID 877 (N): N 116.437 116.437 119.928 -3.491 RESID 877 (N): HA 4.789 4.789 4.647 0.142 RESID 877 (N): C 174.454 174.454 174.206 0.248 RESID 877 (N): CA 53.535 53.535 53.765 -0.230 RESID 877 (N): CB 38.207 38.207 38.860 -0.653 RESID 877 (N): H 8.666 8.666 8.640 0.026 RESID 878 (F): N 123.179 123.179 123.597 -0.418 RESID 878 (F): HA 4.665 4.665 4.688 -0.023 RESID 878 (F): C 173.027 173.027 172.690 0.337 RESID 878 (F): CA 56.104 56.104 57.168 -1.064 RESID 878 (F): CB 42.086 42.086 42.907 -0.821 RESID 878 (F): H 8.433 8.433 9.200 -0.767 RESID 879 (N): N 127.113 127.113 123.402 3.711 RESID 879 (N): HA 4.562 4.562 4.479 0.083 RESID 879 (N): C 173.174 173.174 173.344 -0.170 RESID 879 (N): CA 50.930 50.930 51.129 -0.199 RESID 879 (N): CB 39.387 39.387 40.573 -1.186 RESID 879 (N): H 8.000 8.000 7.701 0.299 RESID 880 (G): N 110.949 110.949 108.930 2.019 RESID 880 (G): C 173.383 173.383 175.169 -1.786 RESID 880 (G): CA 45.658 45.658 44.278 1.380 RESID 880 (G): H 7.997 7.997 8.094 -0.097 RESID 881 (D): N 122.408 122.408 121.033 1.375 RESID 881 (D): HA 4.633 4.633 4.658 -0.025 RESID 881 (D): C 176.286 176.286 176.626 -0.340 RESID 881 (D): CA 55.196 55.196 54.907 0.289 RESID 881 (D): CB 43.140 43.140 41.126 2.014 RESID 881 (D): H 8.796 8.796 8.570 0.226 RESID 882 (T): N 108.354 108.354 109.804 -1.450 RESID 882 (T): HA 4.583 4.583 4.572 0.011 RESID 882 (T): C 175.948 175.948 174.629 1.319 RESID 882 (T): CA 60.352 60.352 59.492 0.860 RESID 882 (T): CB 71.649 71.649 72.428 -0.779 RESID 882 (T): H 7.541 7.541 7.456 0.085 RESID 883 (Q): N 118.622 118.622 120.791 -2.169 RESID 883 (Q): HA 4.152 4.152 4.072 0.080 RESID 883 (Q): C 176.478 176.478 178.213 -1.735 RESID 883 (Q): CA 58.196 58.196 59.220 -1.024 RESID 883 (Q): CB 28.669 28.669 28.157 0.512 RESID 883 (Q): H 8.710 8.710 8.844 -0.134 RESID 884 (V): N 111.473 111.473 117.660 -6.187 RESID 884 (V): HA 4.207 4.207 3.830 0.377 RESID 884 (V): C 176.430 176.430 176.857 -0.427 RESID 884 (V): CA 62.293 62.293 64.675 -2.382 RESID 884 (V): CB 31.924 31.924 31.702 0.222 RESID 884 (V): H 7.260 7.260 8.062 -0.802 RESID 885 (E): N 121.794 121.794 117.243 4.551 RESID 885 (E): HA 4.908 4.908 4.541 0.367 RESID 885 (E): C 175.369 175.369 175.364 0.005 RESID 885 (E): CA 55.310 55.310 55.904 -0.594 RESID 885 (E): CB 31.789 31.789 30.123 1.666 RESID 885 (E): H 7.455 7.455 7.687 -0.232 RESID 886 (M): N 125.473 125.473 122.469 3.004 RESID 886 (M): HA 4.534 4.534 4.816 -0.281 RESID 886 (M): C 172.841 172.841 174.804 -1.963 RESID 886 (M): CA 54.129 54.129 55.310 -1.181 RESID 886 (M): CB 35.157 35.157 34.853 0.304 RESID 886 (M): H 8.996 8.996 8.191 0.805 RESID 887 (S): N 118.425 118.425 117.561 0.864 RESID 887 (S): HA 4.402 4.402 4.398 0.004 RESID 887 (S): C 174.667 174.667 173.706 0.961 RESID 887 (S): CA 58.612 58.612 56.984 1.628 RESID 887 (S): CB 64.186 64.186 64.349 -0.163 RESID 887 (S): H 7.888 7.888 8.350 -0.462 RESID 888 (F): N 116.363 116.363 123.473 -7.110 RESID 888 (F): HA 4.514 4.514 4.955 -0.441 RESID 888 (F): C 174.756 174.756 173.091 1.665 RESID 888 (F): CA 56.536 56.536 56.495 0.041 RESID 888 (F): CB 39.802 39.802 40.672 -0.870 RESID 888 (F): H 8.780 8.780 8.485 0.295 RESID 889 (R): N 121.944 121.944 119.521 2.423 RESID 889 (R): HA 4.972 4.972 4.698 0.274 RESID 889 (R): C 175.318 175.318 175.633 -0.315 RESID 889 (R): CA 53.298 53.298 54.265 -0.967 RESID 889 (R): CB 32.886 32.886 32.803 0.083 RESID 889 (R): H 10.187 10.187 8.768 1.419 RESID 890 (K): N 119.991 119.991 121.075 -1.084 RESID 890 (K): HA 3.248 3.248 3.906 -0.658 RESID 890 (K): C 176.504 176.504 177.959 -1.455 RESID 890 (K): CA 58.396 58.396 58.246 0.150 RESID 890 (K): CB 32.829 32.829 32.303 0.526 RESID 890 (K): H 8.360 8.360 8.394 -0.034 RESID 891 (G): N 113.950 113.950 114.915 -0.965 RESID 891 (G): C 174.298 174.298 174.311 -0.013 RESID 891 (G): CA 44.668 44.668 45.011 -0.343 RESID 891 (G): H 8.673 8.673 8.683 -0.010 RESID 892 (E): N 119.511 119.511 121.149 -1.638 RESID 892 (E): HA 4.116 4.116 4.378 -0.262 RESID 892 (E): C 174.618 174.618 175.422 -0.804 RESID 892 (E): CA 59.515 59.515 55.687 3.828 RESID 892 (E): CB 30.581 30.581 30.871 -0.290 RESID 892 (E): H 7.856 7.856 7.799 0.057 RESID 893 (R): N 122.979 122.979 122.713 0.266 RESID 893 (R): HA 4.597 4.597 4.825 -0.228 RESID 893 (R): C 174.836 174.836 175.697 -0.861 RESID 893 (R): CA 55.528 55.528 55.843 -0.315 RESID 893 (R): CB 31.040 31.040 31.384 -0.344 RESID 893 (R): H 8.120 8.120 8.508 -0.388 RESID 894 (I): N 122.659 122.659 126.823 -4.164 RESID 894 (I): HA 4.063 4.063 4.379 -0.316 RESID 894 (I): C 175.789 175.789 174.814 0.975 RESID 894 (I): CA 60.266 60.266 60.203 0.063 RESID 894 (I): CB 43.427 43.427 41.264 2.163 RESID 894 (I): H 8.586 8.586 9.032 -0.446 RESID 895 (T): N 124.709 124.709 121.740 2.969 RESID 895 (T): HA 4.441 4.441 4.837 -0.396 RESID 895 (T): C 174.124 174.124 174.294 -0.170 RESID 895 (T): CA 62.837 62.837 61.810 1.027 RESID 895 (T): CB 69.246 69.246 69.480 -0.234 RESID 895 (T): H 9.078 9.078 8.803 0.275 RESID 896 (L): N 122.648 122.648 128.054 -5.406 RESID 896 (L): HA 4.389 4.389 4.787 -0.398 RESID 896 (L): C 174.836 174.836 176.446 -1.610 RESID 896 (L): H 8.583 8.583 8.748 -0.165 RESID 897 (L): N 124.502 124.502 124.701 -0.199 RESID 897 (L): HA 4.332 4.332 4.631 -0.299 RESID 897 (L): C 176.645 176.645 177.288 -0.643 RESID 897 (L): CA 56.226 56.226 55.900 0.326 RESID 897 (L): CB 42.331 42.331 43.536 -1.205 RESID 897 (L): H 8.984 8.984 8.868 0.116 RESID 898 (R): N 108.422 108.422 116.608 -8.186 RESID 898 (R): HA 4.442 4.442 4.500 -0.058 RESID 898 (R): C 173.645 173.645 173.716 -0.071 RESID 898 (R): CA 55.241 55.241 55.067 0.174 RESID 898 (R): CB 31.609 31.609 33.116 -1.507 RESID 898 (R): H 7.413 7.413 7.562 -0.149 RESID 899 (Q): N 124.503 124.503 122.103 2.400 RESID 899 (Q): HA 4.192 4.192 4.072 0.120 RESID 899 (Q): C 175.142 175.142 175.942 -0.800 RESID 899 (Q): CA 56.296 56.296 55.183 1.113 RESID 899 (Q): CB 28.489 28.489 28.497 -0.008 RESID 899 (Q): H 9.301 9.301 8.588 0.713 RESID 900 (V): N 129.109 129.109 124.967 4.142 RESID 900 (V): HA 3.666 3.666 3.800 -0.134 RESID 900 (V): C 175.298 175.298 176.364 -1.066 RESID 900 (V): CA 64.773 64.773 64.341 0.432 RESID 900 (V): CB 32.821 32.821 32.226 0.595 RESID 900 (V): H 8.475 8.475 8.571 -0.096 RESID 901 (D): N 118.573 118.573 116.020 2.553 RESID 901 (D): HA 4.396 4.396 4.835 -0.439 RESID 901 (D): C 175.386 175.386 175.262 0.124 RESID 901 (D): CA 53.300 53.300 52.568 0.732 RESID 901 (D): CB 40.163 40.163 42.718 -2.555 RESID 901 (D): H 8.038 8.038 7.604 0.434 RESID 902 (E): N 114.492 114.492 118.659 -4.167 RESID 902 (E): HA 3.832 3.832 4.189 -0.357 RESID 902 (E): C 175.973 175.973 176.915 -0.942 RESID 902 (E): CA 59.095 59.095 58.889 0.206 RESID 902 (E): CB 29.507 29.507 30.132 -0.625 RESID 902 (E): H 8.784 8.784 8.545 0.239 RESID 903 (N): N 113.835 113.835 115.281 -1.446 RESID 903 (N): HA 4.864 4.864 4.879 -0.015 RESID 903 (N): C 175.238 175.238 173.909 1.329 RESID 903 (N): CA 53.800 53.800 52.781 1.019 RESID 903 (N): CB 42.210 42.210 39.346 2.864 RESID 903 (N): H 8.763 8.763 8.408 0.355 RESID 904 (W): N 121.517 121.517 118.558 2.959 RESID 904 (W): HA 4.950 4.950 4.817 0.133 RESID 904 (W): C 175.223 175.223 175.952 -0.729 RESID 904 (W): CA 57.179 57.179 56.614 0.565 RESID 904 (W): CB 31.286 31.286 31.727 -0.441 RESID 904 (W): H 8.141 8.141 7.739 0.402 RESID 905 (Y): N 121.365 121.365 119.957 1.408 RESID 905 (Y): HA 4.916 4.916 4.653 0.263 RESID 905 (Y): C 173.702 173.702 173.338 0.364 RESID 905 (Y): CA 56.460 56.460 57.217 -0.757 RESID 905 (Y): CB 43.401 43.401 43.170 0.231 RESID 905 (Y): H 8.550 8.550 8.531 0.019 RESID 906 (E): N 117.356 117.356 123.547 -6.191 RESID 906 (E): HA 4.885 4.885 4.961 -0.076 RESID 906 (E): C 176.159 176.159 175.146 1.013 RESID 906 (E): CA 54.795 54.795 54.231 0.564 RESID 906 (E): CB 32.590 32.590 33.360 -0.770 RESID 906 (E): H 8.707 8.707 8.851 -0.144 RESID 907 (G): N 114.506 114.506 112.172 2.334 RESID 907 (G): C 169.408 169.408 171.856 -2.448 RESID 907 (G): CA 45.734 45.734 45.447 0.287 RESID 907 (G): H 9.334 9.334 8.814 0.520 RESID 908 (R): N 114.660 114.660 116.875 -2.215 RESID 908 (R): HA 5.377 5.377 5.374 0.003 RESID 908 (R): C 173.981 173.981 174.640 -0.659 RESID 908 (R): CA 54.277 54.277 54.408 -0.131 RESID 908 (R): CB 34.589 34.589 34.149 0.440 RESID 908 (R): H 8.694 8.694 8.772 -0.078 RESID 909 (I): N 124.579 124.579 121.807 2.772 RESID 909 (I): HA 4.919 4.919 4.709 0.210 RESID 909 (I): C 175.024 175.024 174.555 0.469 RESID 909 (I): CA 56.699 56.699 58.466 -1.767 RESID 909 (I): CB 35.387 35.387 38.978 -3.591 RESID 909 (I): H 7.757 7.757 8.099 -0.342 RESID 910 (P): HA 4.629 4.629 4.214 0.415 RESID 910 (P): C 176.353 176.353 177.441 -1.088 RESID 910 (P): CA 52.798 52.798 64.346 -11.548 RESID 910 (P): CB 30.408 30.408 32.064 -1.656 RESID 911 (G): N 118.118 118.118 109.498 8.620 RESID 911 (G): C 173.987 173.987 174.365 -0.378 RESID 911 (G): CA 45.332 45.332 45.209 0.123 RESID 911 (G): H 7.869 7.869 8.571 -0.702 RESID 912 (T): N 109.041 109.041 112.788 -3.747 RESID 912 (T): HA 4.469 4.469 3.797 0.672 RESID 912 (T): C 174.144 174.144 174.495 -0.351 RESID 912 (T): CA 60.194 60.194 62.914 -2.720 RESID 912 (T): CB 72.812 72.812 67.417 5.395 RESID 912 (T): H 7.743 7.743 8.036 -0.293 RESID 913 (S): N 126.292 126.292 115.753 10.539 RESID 913 (S): HA 4.671 4.671 4.205 0.466 RESID 913 (S): C 174.781 174.781 174.568 0.213 RESID 913 (S): CA 57.411 57.411 61.017 -3.606 RESID 913 (S): CB 63.258 63.258 63.821 -0.563 RESID 913 (S): H 7.896 7.896 8.088 -0.192 RESID 914 (R): N 124.284 124.284 118.311 5.973 RESID 914 (R): HA 4.253 4.253 4.494 -0.241 RESID 914 (R): C 174.712 174.712 173.314 1.398 RESID 914 (R): CA 56.960 56.960 56.181 0.779 RESID 914 (R): CB 30.694 30.694 32.578 -1.885 RESID 914 (R): H 8.631 8.631 7.723 0.908 RESID 915 (Q): N 124.297 124.297 124.961 -0.664 RESID 915 (Q): HA 5.381 5.381 5.269 0.112 RESID 915 (Q): C 174.377 174.377 174.260 0.117 RESID 915 (Q): CA 55.566 55.566 54.602 0.964 RESID 915 (Q): CB 31.006 31.006 32.678 -1.672 RESID 915 (Q): H 8.054 8.054 8.739 -0.685 RESID 916 (G): N 112.028 112.028 111.491 0.537 RESID 916 (G): C 172.185 172.185 172.115 0.070 RESID 916 (G): CA 45.247 45.247 45.901 -0.654 RESID 916 (G): H 8.818 8.818 8.656 0.162 RESID 917 (I): N 113.634 113.634 116.144 -2.510 RESID 917 (I): HA 6.028 6.028 5.448 0.580 RESID 917 (I): C 176.584 176.584 174.478 2.106 RESID 917 (I): CA 59.979 59.979 58.717 1.262 RESID 917 (I): CB 41.225 41.225 41.454 -0.229 RESID 917 (I): H 8.714 8.714 7.951 0.763 RESID 918 (F): N 115.806 115.806 116.797 -0.991 RESID 918 (F): C 170.959 170.959 172.742 -1.783 RESID 918 (F): CA 55.619 55.619 55.039 0.580 RESID 918 (F): CB 38.622 38.622 40.422 -1.800 RESID 918 (F): H 8.573 8.573 8.125 0.448 RESID 919 (P): HA 4.100 4.100 4.339 -0.239 RESID 919 (P): C 178.655 178.655 177.451 1.204 RESID 919 (P): CA 60.998 60.998 61.913 -0.915 RESID 919 (P): CB 31.210 31.210 32.276 -1.065 RESID 920 (I): N 123.677 123.677 122.998 0.679 RESID 920 (I): HA 3.691 3.691 3.624 0.067 RESID 920 (I): C 176.798 176.798 178.084 -1.286 RESID 920 (I): CA 63.373 63.373 64.913 -1.540 RESID 920 (I): CB 38.851 38.851 37.673 1.178 RESID 920 (I): H 7.949 7.949 8.743 -0.794 RESID 921 (T): N 106.993 106.993 116.349 -9.356 RESID 921 (T): HA 4.294 4.294 4.032 0.263 RESID 921 (T): C 175.639 175.639 176.042 -0.403 RESID 921 (T): CA 62.983 62.983 66.872 -3.889 RESID 921 (T): CB 69.104 69.104 68.806 0.298 RESID 921 (T): H 7.500 7.500 8.106 -0.606 RESID 922 (Y): N 118.600 118.600 118.446 0.154 RESID 922 (Y): HA 4.640 4.640 4.702 -0.062 RESID 922 (Y): C 175.481 175.481 175.182 0.299 RESID 922 (Y): CA 59.448 59.448 57.563 1.885 RESID 922 (Y): CB 38.600 38.600 38.182 0.418 RESID 922 (Y): H 7.836 7.836 7.856 -0.020 RESID 923 (V): N 109.058 109.058 113.125 -4.067 RESID 923 (V): HA 4.959 4.959 4.625 0.334 RESID 923 (V): C 172.905 172.905 174.217 -1.312 RESID 923 (V): CA 58.490 58.490 58.773 -0.283 RESID 923 (V): CB 35.287 35.287 35.198 0.089 RESID 923 (V): H 7.701 7.701 7.537 0.164 RESID 924 (D): N 120.115 120.115 121.585 -1.470 RESID 924 (D): HA 4.934 4.934 4.789 0.145 RESID 924 (D): C 175.863 175.863 174.826 1.037 RESID 924 (D): CA 52.934 52.934 52.123 0.811 RESID 924 (D): CB 42.263 42.263 43.264 -1.001 RESID 924 (D): H 8.658 8.658 8.318 0.340 RESID 925 (V): N 125.090 125.090 126.643 -1.553 RESID 925 (V): HA 3.679 3.679 4.101 -0.422 RESID 925 (V): C 175.620 175.620 175.921 -0.301 RESID 925 (V): CA 64.215 64.215 61.419 2.796 RESID 925 (V): CB 31.721 31.721 31.581 0.140 RESID 925 (V): H 8.911 8.911 8.444 0.467 RESID 926 (I): N 129.390 129.390 128.422 0.968 RESID 926 (I): HA 4.037 4.037 3.843 0.194 RESID 926 (I): C 175.683 175.683 176.578 -0.895 RESID 926 (I): CA 61.578 61.578 62.785 -1.207 RESID 926 (I): CB 38.547 38.547 38.383 0.164 RESID 926 (I): H 8.519 8.519 8.552 -0.033 RESID 927 (K): N 122.060 122.060 118.827 3.233 RESID 927 (K): HA 4.612 4.612 4.562 0.050 RESID 927 (K): C 175.204 175.204 175.075 0.129 RESID 927 (K): CA 55.597 55.597 54.831 0.766 RESID 927 (K): CB 35.633 35.633 35.199 0.434 RESID 927 (K): H 8.017 8.017 7.537 0.480 RESID 928 (R): N 126.441 126.441 122.087 4.354 RESID 928 (R): HA 4.427 4.427 4.777 -0.350 RESID 928 (R): C 173.959 173.959 174.501 -0.542 RESID 928 (R): CA 55.488 55.488 53.950 1.538 RESID 928 (R): CB 29.713 29.713 30.411 -0.698 RESID 928 (R): H 8.729 8.729 8.455 0.274 RESID 929 (P): HA 4.513 4.513 4.503 0.010 RESID 929 (P): CA 62.718 62.718 62.627 0.091 RESID 929 (P): CB 31.616 31.616 32.093 -0.477 N HA C CA CB H RESID 791 (S): 0.484 -0.218 0.044 0.514 -0.858 0.507 RESID 792 (G): -0.708 ----- 0.178 0.301 ----- 0.118 RESID 793 (S): -0.953 -0.263 1.260 0.585 -1.162 0.176 RESID 794 (E): -1.210 -0.474 0.481 1.027 -1.344 -0.019 RESID 795 (M): 0.826 -0.309 -0.250 1.544 -2.840 -0.317 RESID 796 (R): 0.965 0.016 -0.924 -0.952 1.002 -0.324 RESID 797 (P): ----- -0.073 0.251 0.114 0.170 ----- RESID 798 (A): -0.753 -0.440 -1.392 0.538 0.252 0.023 RESID 799 (R): -2.431 0.120 1.004 -0.604 0.951 0.615 RESID 800 (A): -1.370 -0.125 2.141 0.769 -1.017 0.017 RESID 801 (K): 3.572 -0.284 -1.172 0.513 0.422 0.983 RESID 802 (F): -5.895 0.358 -1.126 -3.288 1.529 -0.292 RESID 803 (D): -4.052 -0.279 0.695 0.935 -0.365 -0.121 RESID 804 (F): 1.516 0.099 0.001 -1.450 -1.214 -0.179 RESID 805 (K): 1.465 -0.321 -0.727 0.026 -1.538 0.133 RESID 806 (A): -0.743 -0.291 0.404 -1.244 1.421 -1.085 RESID 807 (Q): -0.846 0.073 0.235 -0.430 1.078 0.405 RESID 808 (T): -6.179 0.191 0.787 -0.987 0.823 -0.131 RESID 809 (L): -7.224 0.284 -0.807 -1.110 0.124 -0.485 RESID 810 (K): -2.475 0.155 0.014 -1.376 0.361 -0.529 RESID 811 (E): 2.678 0.259 -1.356 -1.315 1.597 -0.845 RESID 812 (L): 9.695 ----- -2.273 -0.895 1.181 0.808 RESID 813 (P): ----- -0.494 0.854 -0.111 -0.526 ----- RESID 814 (L): -3.574 -0.104 1.607 -1.150 -0.223 -0.666 RESID 815 (Q): 0.031 0.179 -1.069 -0.700 0.428 -0.012 RESID 816 (K): -1.882 -0.972 1.110 1.784 1.752 0.000 RESID 817 (G): 7.871 ----- 0.706 -0.336 ----- 0.618 RESID 818 (D): 1.704 -0.583 0.177 3.205 -0.983 0.498 RESID 819 (I): 1.388 0.196 0.382 -0.230 -2.031 0.091 RESID 820 (V): 5.499 -0.191 -1.292 -1.642 -0.852 -0.028 RESID 821 (Y): -1.653 -0.022 -0.058 0.144 0.019 -0.025 RESID 822 (I): -1.220 -0.600 0.165 -0.146 0.954 0.649 RESID 823 (Y): 1.208 0.079 1.584 0.164 -2.458 0.854 RESID 824 (K): -6.683 0.410 0.289 -0.278 1.326 0.593 RESID 825 (Q): -3.163 0.184 0.145 0.060 -0.456 0.328 RESID 826 (I): 0.275 -0.070 -0.970 -0.420 -0.062 -0.357 RESID 827 (D): 1.669 -0.489 0.727 0.702 -3.890 0.386 RESID 828 (Q): -3.843 -0.121 -0.393 0.062 -0.425 -0.167 RESID 829 (N): -1.028 0.252 0.787 0.293 2.964 0.567 RESID 830 (W): 1.502 0.599 -0.452 -1.162 2.835 0.093 RESID 831 (Y): 0.957 0.509 0.514 -0.625 0.542 0.875 RESID 832 (E): -3.237 0.176 1.039 0.378 0.551 0.501 RESID 833 (G): 3.693 ----- -3.364 1.390 ----- 0.685 RESID 834 (E): -2.487 0.213 0.059 -0.539 1.641 -0.050 RESID 835 (H): -5.572 -0.094 -0.021 -0.314 0.438 -0.619 RESID 836 (H): 0.514 0.225 -0.269 -0.673 -0.281 0.282 RESID 837 (G): 0.131 ----- -0.367 0.332 ----- 0.450 RESID 838 (R): 3.879 -0.215 -0.238 0.166 -1.649 0.071 RESID 839 (V): 0.605 -0.400 2.813 0.401 -1.292 -0.089 RESID 840 (G): -0.065 ----- -0.938 0.947 ----- 0.634 RESID 841 (I): -4.264 1.010 2.370 0.585 -1.008 0.221 RESID 842 (F): -0.657 0.062 -0.933 -1.067 -2.577 0.579 RESID 843 (P): ----- -0.002 0.560 -0.961 -0.231 ----- RESID 844 (R): -2.713 -0.209 0.529 -1.233 1.037 -0.506 RESID 845 (T): -5.491 -0.012 0.804 -1.576 0.887 -0.225 RESID 846 (Y): -0.769 -0.204 0.221 0.304 -1.579 -0.157 RESID 847 (I): 1.347 -0.019 -0.364 -0.833 -0.076 -0.170 RESID 848 (E): 0.467 -0.106 0.097 -0.284 0.939 0.124 RESID 849 (L): -1.096 0.067 0.152 0.381 -0.392 -0.142 RESID 850 (L): 1.595 0.527 0.039 -1.521 -0.015 -0.621 RESID 852 (P): ----- -0.151 0.246 0.162 -1.012 ----- RESID 853 (A): -0.704 -0.231 -0.116 0.215 -0.109 0.139 RESID 854 (E): 0.486 -0.143 0.754 0.066 0.101 0.198 RESID 855 (K): 0.110 -0.300 0.692 -0.141 0.109 -0.244 RESID 856 (A): -3.263 -0.311 0.793 -0.181 -0.090 -0.392 RESID 857 (Q): 0.882 ----- 0.437 -0.293 0.134 0.084 RESID 858 (P): ----- -0.136 0.552 -0.065 -0.137 ----- RESID 859 (K): 0.566 -0.372 0.752 0.509 -1.186 0.074 RESID 860 (K): -0.106 -0.218 0.890 -0.345 -0.555 -0.128 RESID 861 (L): 0.664 -0.372 0.256 -0.413 -0.733 -0.218 RESID 862 (T): 0.181 0.086 0.219 0.068 -0.258 -0.098 RESID 863 (P): ----- -0.240 -0.095 0.626 -0.381 ----- RESID 864 (V): 0.087 0.119 -0.613 -1.407 0.677 -0.219 RESID 865 (Q): 5.971 -0.112 0.180 0.438 0.550 0.280 RESID 866 (V): 2.470 -0.294 -0.165 0.792 0.510 -0.103 RESID 867 (L): 0.182 -0.432 1.159 1.691 0.805 0.283 RESID 868 (E): -3.100 -0.282 0.557 -0.236 -1.325 0.036 RESID 869 (Y): -0.353 -0.047 0.112 -0.566 -1.514 -0.485 RESID 870 (G): -5.664 ----- 0.912 -0.871 ----- -0.342 RESID 871 (E): 1.926 -0.183 -0.961 0.791 0.603 0.946 RESID 872 (A): 3.530 -0.092 -0.791 -0.990 1.642 0.733 RESID 873 (I): -2.608 -0.295 0.419 1.185 0.734 0.320 RESID 874 (A): -1.817 -0.029 0.841 0.950 2.231 0.514 RESID 875 (K): 2.292 0.195 -2.203 -1.285 1.405 1.161 RESID 876 (F): -3.245 0.319 -0.957 -2.590 1.997 -0.032 RESID 877 (N): -3.491 0.142 0.248 -0.230 -0.653 0.026 RESID 878 (F): -0.418 -0.023 0.337 -1.064 -0.821 -0.767 RESID 879 (N): 3.711 0.083 -0.170 -0.199 -1.186 0.299 RESID 880 (G): 2.019 ----- -1.786 1.380 ----- -0.097 RESID 881 (D): 1.375 -0.025 -0.340 0.289 2.014 0.226 RESID 882 (T): -1.450 0.011 1.319 0.860 -0.779 0.085 RESID 883 (Q): -2.169 0.080 -1.735 -1.024 0.512 -0.134 RESID 884 (V): -6.187 0.377 -0.427 -2.382 0.222 -0.802 RESID 885 (E): 4.551 0.367 0.005 -0.594 1.666 -0.232 RESID 886 (M): 3.004 -0.281 -1.963 -1.181 0.304 0.805 RESID 887 (S): 0.864 0.004 0.961 1.628 -0.163 -0.462 RESID 888 (F): -7.110 -0.441 1.665 0.041 -0.870 0.295 RESID 889 (R): 2.423 0.274 -0.315 -0.967 0.083 1.419 RESID 890 (K): -1.084 -0.658 -1.455 0.150 0.526 -0.034 RESID 891 (G): -0.965 ----- -0.013 -0.343 ----- -0.010 RESID 892 (E): -1.638 -0.262 -0.804 3.828 -0.290 0.057 RESID 893 (R): 0.266 -0.228 -0.861 -0.315 -0.344 -0.388 RESID 894 (I): -4.164 -0.316 0.975 0.063 2.163 -0.446 RESID 895 (T): 2.969 -0.396 -0.170 1.027 -0.234 0.275 RESID 896 (L): -5.406 -0.398 -1.610 ----- ----- -0.165 RESID 897 (L): -0.199 -0.299 -0.643 0.326 -1.205 0.116 RESID 898 (R): -8.186 -0.058 -0.071 0.174 -1.507 -0.149 RESID 899 (Q): 2.400 0.120 -0.800 1.113 -0.008 0.713 RESID 900 (V): 4.142 -0.134 -1.066 0.432 0.595 -0.096 RESID 901 (D): 2.553 -0.439 0.124 0.732 -2.555 0.434 RESID 902 (E): -4.167 -0.357 -0.942 0.206 -0.625 0.239 RESID 903 (N): -1.446 -0.015 1.329 1.019 2.864 0.355 RESID 904 (W): 2.959 0.133 -0.729 0.565 -0.441 0.402 RESID 905 (Y): 1.408 0.263 0.364 -0.757 0.231 0.019 RESID 906 (E): -6.191 -0.076 1.013 0.564 -0.770 -0.144 RESID 907 (G): 2.334 ----- -2.448 0.287 ----- 0.520 RESID 908 (R): -2.215 0.003 -0.659 -0.131 0.440 -0.078 RESID 909 (I): 2.772 0.210 0.469 -1.767 -3.591 -0.342 RESID 910 (P): ----- 0.415 -1.088 -11.548 -1.656 ----- RESID 911 (G): 8.620 ----- -0.378 0.123 ----- -0.702 RESID 912 (T): -3.747 0.672 -0.351 -2.720 5.395 -0.293 RESID 913 (S): 10.539 0.466 0.213 -3.606 -0.563 -0.192 RESID 914 (R): 5.973 -0.241 1.398 0.779 -1.885 0.908 RESID 915 (Q): -0.664 0.112 0.117 0.964 -1.672 -0.685 RESID 916 (G): 0.537 ----- 0.070 -0.654 ----- 0.162 RESID 917 (I): -2.510 0.580 2.106 1.262 -0.229 0.763 RESID 918 (F): -0.991 ----- -1.783 0.580 -1.800 0.448 RESID 919 (P): ----- -0.239 1.204 -0.915 -1.065 ----- RESID 920 (I): 0.679 0.067 -1.286 -1.540 1.178 -0.794 RESID 921 (T): -9.356 0.263 -0.403 -3.889 0.298 -0.606 RESID 922 (Y): 0.154 -0.062 0.299 1.885 0.418 -0.020 RESID 923 (V): -4.067 0.334 -1.312 -0.283 0.089 0.164 RESID 924 (D): -1.470 0.145 1.037 0.811 -1.001 0.340 RESID 925 (V): -1.553 -0.422 -0.301 2.796 0.140 0.467 RESID 926 (I): 0.968 0.194 -0.895 -1.207 0.164 -0.033 RESID 927 (K): 3.233 0.050 0.129 0.766 0.434 0.480 RESID 928 (R): 4.354 -0.350 -0.542 1.538 -0.698 0.274 RESID 929 (P): ----- 0.010 ----- 0.091 -0.477 ----- DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 129 Average Difference: 0.281 +/- 3.462 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 147 Average Difference: 0.054 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 137 Average Difference: 0.026 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 138 Average Difference: 0.180 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 127 Average Difference: 0.057 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 129 Average Difference: -0.076 +/- 0.454 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.357 0.039 RESID 790 (M): CA 55.378 55.378 55.557 -0.179 RESID 790 (M): CB 32.960 32.960 33.257 -0.297 RESID 791 (S): N 118.373 118.373 117.154 1.219 RESID 791 (S): HA 4.362 4.362 4.521 -0.159 RESID 791 (S): C 175.043 175.043 175.421 -0.378 RESID 791 (S): CA 58.532 58.532 58.197 0.335 RESID 791 (S): CB 63.749 63.749 63.478 0.271 RESID 791 (S): H 8.657 8.657 8.510 0.147 RESID 792 (G): N 111.254 111.254 110.662 0.592 RESID 792 (G): C 174.362 174.362 173.940 0.422 RESID 792 (G): CA 45.539 45.539 45.201 0.338 RESID 792 (G): H 8.560 8.560 7.892 0.668 RESID 793 (S): N 115.369 115.369 118.133 -2.764 RESID 793 (S): HA 4.409 4.409 4.280 0.129 RESID 793 (S): C 174.396 174.396 174.285 0.111 RESID 793 (S): CA 58.485 58.485 58.791 -0.306 RESID 793 (S): CB 63.845 63.845 63.653 0.192 RESID 793 (S): H 8.102 8.102 8.042 0.060 RESID 794 (E): N 122.660 122.660 122.516 0.144 RESID 794 (E): HA 4.210 4.210 4.423 -0.213 RESID 794 (E): C 175.970 175.970 176.312 -0.342 RESID 794 (E): CA 56.849 56.849 57.037 -0.188 RESID 794 (E): CB 30.261 30.261 30.298 -0.037 RESID 794 (E): H 8.565 8.565 8.672 -0.107 RESID 795 (M): N 119.544 119.544 113.545 5.999 RESID 795 (M): HA 4.653 4.653 4.919 -0.266 RESID 795 (M): C 175.590 175.590 174.360 1.230 RESID 795 (M): CA 55.135 55.135 54.797 0.338 RESID 795 (M): CB 32.378 32.378 36.149 -3.771 RESID 795 (M): H 8.156 8.156 7.514 0.642 RESID 796 (R): N 122.177 122.177 119.880 2.297 RESID 796 (R): HA 4.911 4.911 4.881 0.030 RESID 796 (R): C 173.378 173.378 173.671 -0.293 RESID 796 (R): CA 52.935 52.935 53.885 -0.949 RESID 796 (R): CB 32.172 32.172 31.052 1.120 RESID 796 (R): H 8.358 8.358 8.393 -0.035 RESID 797 (P): HA 4.696 4.696 4.170 0.526 RESID 797 (P): C 175.805 175.805 175.427 0.378 RESID 797 (P): CA 62.157 62.157 62.931 -0.774 RESID 797 (P): CB 32.377 32.377 31.889 0.488 RESID 798 (A): N 123.383 123.383 125.072 -1.689 RESID 798 (A): HA 4.699 4.699 4.891 -0.192 RESID 798 (A): C 173.534 173.534 174.994 -1.460 RESID 798 (A): CA 50.823 50.823 49.996 0.827 RESID 798 (A): CB 23.723 23.723 23.460 0.263 RESID 798 (A): H 8.820 8.820 8.917 -0.097 RESID 799 (R): N 118.968 118.968 121.586 -2.618 RESID 799 (R): HA 5.341 5.341 4.932 0.409 RESID 799 (R): C 176.215 176.215 174.972 1.243 RESID 799 (R): CA 53.122 53.122 54.078 -0.956 RESID 799 (R): CB 34.439 34.439 33.968 0.471 RESID 799 (R): H 8.803 8.803 7.969 0.834 RESID 800 (A): N 128.073 128.073 130.249 -2.176 RESID 800 (A): HA 4.537 4.537 4.563 -0.026 RESID 800 (A): C 178.146 178.146 177.136 1.010 RESID 800 (A): CA 52.208 52.208 51.644 0.564 RESID 800 (A): CB 18.654 18.654 19.232 -0.578 RESID 800 (A): H 9.037 9.037 8.677 0.360 RESID 801 (K): N 127.334 127.334 125.584 1.750 RESID 801 (K): HA 3.758 3.758 3.884 -0.126 RESID 801 (K): C 174.213 174.213 176.218 -2.005 RESID 801 (K): CA 57.344 57.344 58.844 -1.500 RESID 801 (K): CB 33.647 33.647 32.948 0.699 RESID 801 (K): H 9.291 9.291 8.169 1.122 RESID 802 (F): N 111.696 111.696 115.633 -3.937 RESID 802 (F): HA 4.741 4.741 4.696 0.045 RESID 802 (F): C 173.408 173.408 173.897 -0.489 RESID 802 (F): CA 53.369 53.369 56.718 -3.349 RESID 802 (F): CB 43.242 43.242 42.443 0.799 RESID 802 (F): H 7.069 7.069 7.683 -0.614 RESID 803 (D): N 117.498 117.498 121.425 -3.927 RESID 803 (D): HA 4.524 4.524 4.829 -0.305 RESID 803 (D): C 175.782 175.782 175.425 0.357 RESID 803 (D): CA 54.726 54.726 54.001 0.725 RESID 803 (D): CB 41.154 41.154 40.978 0.176 RESID 803 (D): H 8.339 8.339 8.616 -0.277 RESID 804 (F): N 123.264 123.264 127.357 -4.093 RESID 804 (F): HA 4.992 4.992 4.471 0.521 RESID 804 (F): C 173.750 173.750 173.701 0.049 RESID 804 (F): CA 56.221 56.221 56.087 0.134 RESID 804 (F): CB 42.132 42.132 42.059 0.073 RESID 804 (F): H 9.223 9.223 8.389 0.834 RESID 805 (K): N 129.548 129.548 128.265 1.283 RESID 805 (K): HA 4.121 4.121 4.210 -0.089 RESID 805 (K): C 174.042 174.042 174.725 -0.683 RESID 805 (K): CA 54.368 54.368 55.217 -0.849 RESID 805 (K): CB 31.781 31.781 33.420 -1.639 RESID 805 (K): H 8.125 8.125 8.041 0.084 RESID 806 (A): N 127.231 127.231 125.863 1.368 RESID 806 (A): HA 3.882 3.882 4.153 -0.271 RESID 806 (A): C 178.066 178.066 176.856 1.210 RESID 806 (A): CA 51.598 51.598 52.188 -0.590 RESID 806 (A): CB 20.505 20.505 19.365 1.140 RESID 806 (A): H 7.291 7.291 8.032 -0.741 RESID 807 (Q): N 121.482 121.482 121.211 0.271 RESID 807 (Q): HA 4.326 4.326 4.229 0.097 RESID 807 (Q): C 175.927 175.927 174.903 1.024 RESID 807 (Q): CA 56.206 56.206 56.598 -0.392 RESID 807 (Q): CB 30.942 30.942 29.880 1.062 RESID 807 (Q): H 9.375 9.375 8.797 0.578 RESID 808 (T): N 108.842 108.842 109.034 -0.192 RESID 808 (T): HA 4.661 4.661 4.602 0.059 RESID 808 (T): C 175.262 175.262 174.229 1.033 RESID 808 (T): CA 59.313 59.313 59.739 -0.425 RESID 808 (T): CB 71.810 71.810 71.626 0.184 RESID 808 (T): H 7.472 7.472 7.438 0.034 RESID 809 (L): N 119.518 119.518 120.624 -1.106 RESID 809 (L): HA 4.200 4.200 4.083 0.117 RESID 809 (L): C 177.895 177.895 177.731 0.164 RESID 809 (L): CA 57.087 57.087 57.399 -0.312 RESID 809 (L): CB 41.901 41.901 41.867 0.034 RESID 809 (L): H 8.387 8.387 8.401 -0.014 RESID 810 (K): N 115.587 115.587 116.252 -0.665 RESID 810 (K): HA 4.230 4.230 4.024 0.206 RESID 810 (K): C 177.172 177.172 176.519 0.653 RESID 810 (K): CA 56.807 56.807 57.541 -0.734 RESID 810 (K): CB 33.059 33.059 32.547 0.512 RESID 810 (K): H 7.707 7.707 7.841 -0.134 RESID 811 (E): N 119.522 119.522 118.986 0.536 RESID 811 (E): HA 4.699 4.699 3.978 0.721 RESID 811 (E): C 174.240 174.240 175.310 -1.070 RESID 811 (E): CA 55.419 55.419 56.007 -0.588 RESID 811 (E): CB 32.354 32.354 30.150 2.204 RESID 811 (E): H 7.244 7.244 7.286 -0.042 RESID 812 (L): N 126.910 126.910 126.537 0.373 RESID 812 (L): C 172.269 172.269 175.426 -3.157 RESID 812 (L): CA 50.511 50.511 51.443 -0.932 RESID 812 (L): CB 45.092 45.092 43.102 1.990 RESID 812 (L): H 9.168 9.168 8.161 1.007 RESID 813 (P): HA 4.437 4.437 4.694 -0.257 RESID 813 (P): C 176.755 176.755 175.456 1.299 RESID 813 (P): CA 62.546 62.546 62.565 -0.019 RESID 813 (P): CB 31.975 31.975 32.513 -0.538 RESID 814 (L): N 118.726 118.726 122.382 -3.656 RESID 814 (L): HA 4.646 4.646 4.761 -0.115 RESID 814 (L): C 176.452 176.452 175.323 1.129 RESID 814 (L): CA 53.391 53.391 52.899 0.492 RESID 814 (L): CB 46.896 46.896 46.422 0.474 RESID 814 (L): H 8.532 8.532 8.920 -0.388 RESID 815 (Q): N 123.473 123.473 120.906 2.567 RESID 815 (Q): HA 4.751 4.751 4.606 0.145 RESID 815 (Q): C 174.820 174.820 174.433 0.387 RESID 815 (Q): CA 53.336 53.336 53.760 -0.424 RESID 815 (Q): CB 31.094 31.094 32.009 -0.915 RESID 815 (Q): H 8.938 8.938 8.582 0.356 RESID 816 (K): N 122.982 122.982 127.540 -4.558 RESID 816 (K): HA 3.115 3.115 3.861 -0.746 RESID 816 (K): C 177.030 177.030 177.374 -0.344 RESID 816 (K): CA 58.676 58.676 58.075 0.601 RESID 816 (K): CB 32.242 32.242 31.973 0.269 RESID 816 (K): H 8.888 8.888 8.984 -0.096 RESID 817 (G): N 115.370 115.370 116.011 -0.641 RESID 817 (G): C 174.271 174.271 174.581 -0.310 RESID 817 (G): CA 44.661 44.661 44.566 0.095 RESID 817 (G): H 8.870 8.870 8.853 0.017 RESID 818 (D): N 123.102 123.102 122.940 0.162 RESID 818 (D): HA 4.329 4.329 4.625 -0.296 RESID 818 (D): C 175.076 175.076 175.816 -0.740 RESID 818 (D): CA 55.595 55.595 54.551 1.044 RESID 818 (D): CB 41.538 41.538 41.832 -0.294 RESID 818 (D): H 8.468 8.468 8.018 0.450 RESID 819 (I): N 121.053 121.053 123.740 -2.687 RESID 819 (I): HA 4.820 4.820 4.570 0.250 RESID 819 (I): C 175.630 175.630 175.944 -0.314 RESID 819 (I): CA 58.602 58.602 58.873 -0.271 RESID 819 (I): CB 36.541 36.541 37.765 -1.224 RESID 819 (I): H 8.286 8.286 8.080 0.206 RESID 820 (V): N 124.554 124.554 121.223 3.331 RESID 820 (V): HA 4.679 4.679 5.038 -0.359 RESID 820 (V): C 172.751 172.751 173.890 -1.139 RESID 820 (V): CA 57.861 57.861 59.276 -1.415 RESID 820 (V): CB 34.372 34.372 35.402 -1.030 RESID 820 (V): H 8.717 8.717 8.862 -0.145 RESID 821 (Y): N 120.296 120.296 122.365 -2.069 RESID 821 (Y): HA 4.803 4.803 4.575 0.228 RESID 821 (Y): C 175.760 175.760 175.158 0.602 RESID 821 (Y): CA 56.838 56.838 56.819 0.019 RESID 821 (Y): CB 40.132 40.132 39.330 0.802 RESID 821 (Y): H 8.360 8.360 8.230 0.130 RESID 822 (I): N 123.440 123.440 123.878 -0.438 RESID 822 (I): HA 3.865 3.865 4.153 -0.288 RESID 822 (I): C 176.541 176.541 175.776 0.765 RESID 822 (I): CA 62.327 62.327 61.782 0.545 RESID 822 (I): CB 39.429 39.429 38.109 1.320 RESID 822 (I): H 8.991 8.991 8.049 0.942 RESID 823 (Y): N 127.197 127.197 126.228 0.969 RESID 823 (Y): HA 5.068 5.068 4.696 0.372 RESID 823 (Y): C 176.327 176.327 176.105 0.222 RESID 823 (Y): CA 56.331 56.331 58.667 -2.336 RESID 823 (Y): CB 38.285 38.285 40.256 -1.971 RESID 823 (Y): H 9.699 9.699 8.281 1.418 RESID 824 (K): N 113.691 113.691 117.462 -3.771 RESID 824 (K): HA 4.664 4.664 4.719 -0.055 RESID 824 (K): C 174.044 174.044 174.323 -0.279 RESID 824 (K): CA 55.301 55.301 55.266 0.035 RESID 824 (K): CB 35.104 35.104 34.702 0.402 RESID 824 (K): H 7.904 7.904 7.582 0.322 RESID 825 (Q): N 122.998 122.998 121.984 1.014 RESID 825 (Q): HA 4.614 4.614 4.490 0.124 RESID 825 (Q): C 175.372 175.372 175.462 -0.090 RESID 825 (Q): CA 55.970 55.970 56.085 -0.115 RESID 825 (Q): CB 29.014 29.014 29.491 -0.478 RESID 825 (Q): H 9.091 9.091 8.759 0.332 RESID 826 (I): N 126.911 126.911 127.080 -0.169 RESID 826 (I): HA 3.950 3.950 4.187 -0.237 RESID 826 (I): C 175.447 175.447 176.568 -1.121 RESID 826 (I): CA 62.062 62.062 62.346 -0.284 RESID 826 (I): CB 38.179 38.179 38.419 -0.240 RESID 826 (I): H 8.356 8.356 8.490 -0.134 RESID 827 (D): N 118.575 118.575 116.485 2.090 RESID 827 (D): HA 4.419 4.419 4.867 -0.448 RESID 827 (D): C 175.673 175.673 176.682 -1.009 RESID 827 (D): CA 53.255 53.255 53.260 -0.005 RESID 827 (D): CB 40.120 40.120 43.291 -3.171 RESID 827 (D): H 7.952 7.952 7.737 0.215 RESID 828 (Q): N 113.633 113.633 118.607 -4.974 RESID 828 (Q): HA 3.872 3.872 4.066 -0.194 RESID 828 (Q): C 175.745 175.745 176.055 -0.310 RESID 828 (Q): CA 58.261 58.261 58.582 -0.321 RESID 828 (Q): CB 28.498 28.498 28.866 -0.368 RESID 828 (Q): H 8.468 8.468 8.730 -0.262 RESID 829 (N): N 114.412 114.412 113.576 0.836 RESID 829 (N): HA 4.742 4.742 4.662 0.080 RESID 829 (N): C 175.652 175.652 173.634 2.018 RESID 829 (N): CA 53.641 53.641 52.867 0.774 RESID 829 (N): CB 41.815 41.815 39.221 2.594 RESID 829 (N): H 8.799 8.799 8.079 0.720 RESID 830 (W): N 121.661 121.661 119.301 2.360 RESID 830 (W): HA 4.810 4.810 4.824 -0.014 RESID 830 (W): C 175.077 175.077 174.411 0.666 RESID 830 (W): CA 57.290 57.290 56.763 0.527 RESID 830 (W): CB 32.570 32.570 33.056 -0.486 RESID 830 (W): H 8.033 8.033 7.286 0.747 RESID 831 (Y): N 120.163 120.163 120.817 -0.654 RESID 831 (Y): HA 5.045 5.045 4.799 0.246 RESID 831 (Y): C 173.672 173.672 173.680 -0.008 RESID 831 (Y): CA 56.372 56.372 57.157 -0.785 RESID 831 (Y): CB 42.726 42.726 42.839 -0.113 RESID 831 (Y): H 8.721 8.721 8.499 0.222 RESID 832 (E): N 117.935 117.935 121.497 -3.562 RESID 832 (E): HA 4.937 4.937 5.412 -0.475 RESID 832 (E): C 176.121 176.121 175.189 0.932 RESID 832 (E): CA 54.404 54.404 54.176 0.228 RESID 832 (E): CB 33.955 33.955 34.021 -0.066 RESID 832 (E): H 8.696 8.696 8.408 0.288 RESID 833 (G): N 115.171 115.171 111.453 3.718 RESID 833 (G): C 168.962 168.962 171.909 -2.947 RESID 833 (G): CA 46.623 46.623 45.508 1.115 RESID 833 (G): H 9.063 9.063 8.304 0.759 RESID 834 (E): N 117.849 117.849 120.615 -2.766 RESID 834 (E): HA 5.689 5.689 5.610 0.079 RESID 834 (E): C 175.077 175.077 175.531 -0.454 RESID 834 (E): CA 53.966 53.966 54.852 -0.886 RESID 834 (E): CB 35.044 35.044 33.002 2.042 RESID 834 (E): H 8.708 8.708 8.420 0.288 RESID 835 (H): N 120.973 120.973 123.948 -2.975 RESID 835 (H): HA 4.834 4.834 5.143 -0.309 RESID 835 (H): C 174.509 174.509 174.931 -0.422 RESID 835 (H): CA 56.249 56.249 55.129 1.120 RESID 835 (H): CB 33.211 33.211 33.097 0.114 RESID 835 (H): H 8.799 8.799 9.509 -0.710 RESID 836 (H): N 125.728 125.728 125.360 0.368 RESID 836 (H): HA 4.166 4.166 4.071 0.095 RESID 836 (H): C 175.012 175.012 174.753 0.259 RESID 836 (H): CA 55.689 55.689 57.088 -1.399 RESID 836 (H): CB 27.994 27.994 29.034 -1.040 RESID 836 (H): H 9.163 9.163 9.327 -0.164 RESID 837 (G): N 104.909 104.909 102.719 2.190 RESID 837 (G): C 173.235 173.235 174.053 -0.818 RESID 837 (G): CA 45.654 45.654 45.145 0.509 RESID 837 (G): H 9.070 9.070 8.573 0.497 RESID 838 (R): N 122.925 122.925 118.692 4.233 RESID 838 (R): HA 4.593 4.593 4.740 -0.147 RESID 838 (R): C 173.682 173.682 174.469 -0.787 RESID 838 (R): CA 54.881 54.881 54.214 0.667 RESID 838 (R): CB 32.058 32.058 34.653 -2.595 RESID 838 (R): H 7.814 7.814 8.297 -0.483 RESID 839 (V): N 123.572 123.572 120.457 3.115 RESID 839 (V): HA 5.134 5.134 5.398 -0.264 RESID 839 (V): C 177.296 177.296 175.480 1.816 RESID 839 (V): CA 60.200 60.200 61.370 -1.170 RESID 839 (V): CB 33.994 33.994 34.039 -0.045 RESID 839 (V): H 8.360 8.360 8.512 -0.152 RESID 840 (G): N 114.006 114.006 114.381 -0.375 RESID 840 (G): C 171.246 171.246 171.348 -0.102 RESID 840 (G): CA 45.896 45.896 44.359 1.536 RESID 840 (G): H 8.951 8.951 8.241 0.710 RESID 841 (I): N 112.496 112.496 115.886 -3.390 RESID 841 (I): HA 5.881 5.881 4.897 0.984 RESID 841 (I): C 176.120 176.120 173.286 2.834 RESID 841 (I): CA 59.367 59.367 58.382 0.985 RESID 841 (I): CB 40.917 40.917 41.568 -0.651 RESID 841 (I): H 8.434 8.434 7.209 1.225 RESID 842 (F): N 116.289 116.289 119.284 -2.995 RESID 842 (F): HA 4.971 4.971 5.075 -0.104 RESID 842 (F): C 171.777 171.777 173.369 -1.592 RESID 842 (F): CA 54.265 54.265 55.617 -1.352 RESID 842 (F): CB 37.515 37.515 41.741 -4.226 RESID 842 (F): H 8.408 8.408 8.877 -0.469 RESID 843 (P): HA 3.934 3.934 4.613 -0.679 RESID 843 (P): C 178.228 178.228 178.375 -0.147 RESID 843 (P): CA 61.613 61.613 62.998 -1.385 RESID 843 (P): CB 31.395 31.395 31.671 -0.276 RESID 844 (R): N 122.291 122.291 125.560 -3.269 RESID 844 (R): HA 3.944 3.944 4.183 -0.239 RESID 844 (R): C 178.171 178.171 177.896 0.275 RESID 844 (R): CA 58.618 58.618 59.475 -0.857 RESID 844 (R): CB 30.297 30.297 29.663 0.634 RESID 844 (R): H 7.906 7.906 8.077 -0.171 RESID 845 (T): N 105.068 105.068 111.233 -6.165 RESID 845 (T): HA 4.159 4.159 4.165 -0.006 RESID 845 (T): C 175.363 175.363 175.064 0.299 RESID 845 (T): CA 63.035 63.035 64.707 -1.672 RESID 845 (T): CB 69.022 69.022 68.590 0.432 RESID 845 (T): H 7.907 7.907 8.177 -0.270 RESID 846 (Y): N 118.977 118.977 120.883 -1.906 RESID 846 (Y): HA 4.535 4.535 4.705 -0.170 RESID 846 (Y): C 174.917 174.917 174.048 0.869 RESID 846 (Y): CA 58.751 58.751 59.321 -0.570 RESID 846 (Y): CB 38.055 38.055 40.319 -2.264 RESID 846 (Y): H 7.611 7.611 8.299 -0.688 RESID 847 (I): N 113.230 113.230 111.634 1.596 RESID 847 (I): HA 5.099 5.099 5.167 -0.068 RESID 847 (I): C 174.141 174.141 173.844 0.297 RESID 847 (I): CA 57.454 57.454 58.283 -0.829 RESID 847 (I): CB 42.191 42.191 42.249 -0.058 RESID 847 (I): H 7.390 7.390 7.198 0.192 RESID 848 (E): N 121.909 121.909 119.206 2.703 RESID 848 (E): HA 4.548 4.548 4.572 -0.024 RESID 848 (E): C 175.193 175.193 175.241 -0.048 RESID 848 (E): CA 53.664 53.664 54.104 -0.440 RESID 848 (E): CB 32.624 32.624 33.781 -1.157 RESID 848 (E): H 8.786 8.786 8.730 0.056 RESID 849 (L): N 126.431 126.431 123.859 2.572 RESID 849 (L): HA 4.091 4.091 4.255 -0.164 RESID 849 (L): C 177.019 177.019 175.996 1.023 RESID 849 (L): CA 55.667 55.667 53.850 1.817 RESID 849 (L): CB 41.542 41.542 42.452 -0.909 RESID 849 (L): H 8.730 8.730 8.528 0.202 RESID 850 (L): N 123.942 123.942 124.467 -0.525 RESID 850 (L): HA 4.562 4.562 4.007 0.555 RESID 850 (L): C 174.453 174.453 174.011 0.442 RESID 850 (L): CA 52.805 52.805 54.585 -1.780 RESID 850 (L): CB 40.963 40.963 41.309 -0.346 RESID 850 (L): H 7.846 7.846 8.654 -0.808 RESID 852 (P): HA 4.329 4.329 4.299 0.030 RESID 852 (P): C 176.580 176.580 175.514 1.066 RESID 852 (P): CA 62.903 62.903 63.360 -0.457 RESID 852 (P): CB 31.765 31.765 29.692 2.073 RESID 853 (A): N 124.102 124.102 124.872 -0.770 RESID 853 (A): HA 4.240 4.240 4.407 -0.167 RESID 853 (A): C 177.767 177.767 176.415 1.352 RESID 853 (A): CA 52.258 52.258 51.717 0.541 RESID 853 (A): CB 19.516 19.516 20.922 -1.406 RESID 853 (A): H 8.354 8.354 7.809 0.545 RESID 854 (E): N 120.540 120.540 121.626 -1.086 RESID 854 (E): HA 4.203 4.203 4.343 -0.140 RESID 854 (E): C 176.402 176.402 177.811 -1.409 RESID 854 (E): CA 56.380 56.380 56.501 -0.121 RESID 854 (E): CB 30.432 30.432 30.233 0.199 RESID 854 (E): H 8.348 8.348 8.650 -0.302 RESID 855 (K): N 122.717 122.717 119.364 3.353 RESID 855 (K): HA 4.215 4.215 4.013 0.202 RESID 855 (K): C 176.078 176.078 176.028 0.050 RESID 855 (K): CA 56.018 56.018 57.347 -1.329 RESID 855 (K): CB 33.187 33.187 32.258 0.929 RESID 855 (K): H 8.305 8.305 8.019 0.286 RESID 856 (A): N 125.584 125.584 120.115 5.469 RESID 856 (A): HA 4.241 4.241 4.255 -0.014 RESID 856 (A): C 177.276 177.276 175.983 1.293 RESID 856 (A): CA 52.046 52.046 52.045 0.001 RESID 856 (A): CB 19.294 19.294 19.499 -0.205 RESID 856 (A): H 8.219 8.219 8.078 0.141 RESID 857 (Q): N 121.223 121.223 120.837 0.386 RESID 857 (Q): C 173.964 173.964 173.262 0.702 RESID 857 (Q): CA 53.490 53.490 54.039 -0.549 RESID 857 (Q): CB 29.040 29.040 29.054 -0.014 RESID 857 (Q): H 8.333 8.333 8.430 -0.097 RESID 858 (P): HA 4.338 4.338 4.555 -0.217 RESID 858 (P): C 176.696 176.696 175.797 0.899 RESID 858 (P): CA 62.910 62.910 62.980 -0.070 RESID 858 (P): CB 32.075 32.075 32.519 -0.444 RESID 859 (K): N 121.891 121.891 122.166 -0.275 RESID 859 (K): HA 4.190 4.190 4.517 -0.327 RESID 859 (K): C 176.382 176.382 176.137 0.245 RESID 859 (K): CA 56.130 56.130 55.156 0.974 RESID 859 (K): CB 33.070 33.070 34.514 -1.444 RESID 859 (K): H 8.355 8.355 8.347 0.008 RESID 860 (K): N 123.002 123.002 122.280 0.722 RESID 860 (K): HA 4.245 4.245 4.656 -0.411 RESID 860 (K): C 176.131 176.131 175.555 0.576 RESID 860 (K): CA 55.852 55.852 55.992 -0.140 RESID 860 (K): CB 33.148 33.148 33.492 -0.344 RESID 860 (K): H 8.267 8.267 8.521 -0.254 RESID 861 (L): N 124.576 124.576 119.918 4.658 RESID 861 (L): HA 4.356 4.356 4.794 -0.438 RESID 861 (L): C 177.069 177.069 175.633 1.436 RESID 861 (L): CA 54.795 54.795 54.216 0.579 RESID 861 (L): CB 42.350 42.350 43.008 -0.659 RESID 861 (L): H 8.316 8.316 8.191 0.125 RESID 862 (T): N 117.878 117.878 117.787 0.091 RESID 862 (T): HA 4.729 4.729 4.746 -0.017 RESID 862 (T): C 172.639 172.639 172.516 0.123 RESID 862 (T): CA 59.644 59.644 61.544 -1.900 RESID 862 (T): CB 69.476 69.476 69.079 0.397 RESID 862 (T): H 8.162 8.162 8.577 -0.415 RESID 863 (P): HA 4.368 4.368 4.644 -0.276 RESID 863 (P): C 176.753 176.753 175.455 1.298 RESID 863 (P): CA 63.192 63.192 62.348 0.844 RESID 863 (P): CB 32.058 32.058 32.936 -0.878 RESID 864 (V): N 120.359 120.359 117.262 3.097 RESID 864 (V): HA 3.985 3.985 4.711 -0.726 RESID 864 (V): C 175.964 175.964 174.780 1.184 RESID 864 (V): CA 62.342 62.342 61.042 1.300 RESID 864 (V): CB 32.521 32.521 34.832 -2.311 RESID 864 (V): H 8.102 8.102 8.604 -0.502 RESID 865 (Q): N 124.642 124.642 121.786 2.856 RESID 865 (Q): HA 4.286 4.286 4.423 -0.137 RESID 865 (Q): C 175.443 175.443 174.313 1.130 RESID 865 (Q): CA 55.595 55.595 54.931 0.664 RESID 865 (Q): CB 29.739 29.739 30.615 -0.876 RESID 865 (Q): H 8.333 8.333 8.187 0.146 RESID 866 (V): N 123.436 123.436 120.123 3.313 RESID 866 (V): HA 3.969 3.969 3.728 0.241 RESID 866 (V): C 175.685 175.685 176.122 -0.437 RESID 866 (V): CA 62.398 62.398 63.790 -1.392 RESID 866 (V): CB 32.832 32.832 31.671 1.161 RESID 866 (V): H 8.189 8.189 8.551 -0.362 RESID 867 (L): N 127.515 127.515 115.314 12.201 RESID 867 (L): HA 4.262 4.262 3.821 0.441 RESID 867 (L): C 177.037 177.037 176.313 0.724 RESID 867 (L): CA 55.688 55.688 56.360 -0.672 RESID 867 (L): CB 42.552 42.552 40.762 1.790 RESID 867 (L): H 8.679 8.679 7.629 1.050 RESID 868 (E): N 120.794 120.794 120.975 -0.181 RESID 868 (E): HA 4.219 4.219 4.177 0.042 RESID 868 (E): C 175.353 175.353 175.352 0.001 RESID 868 (E): CA 55.753 55.753 56.349 -0.596 RESID 868 (E): CB 31.419 31.419 30.374 1.045 RESID 868 (E): H 8.272 8.272 8.119 0.153 RESID 869 (Y): N 121.165 121.165 123.682 -2.517 RESID 869 (Y): HA 4.700 4.700 4.499 0.201 RESID 869 (Y): C 176.824 176.824 176.456 0.368 RESID 869 (Y): CA 56.809 56.809 58.297 -1.488 RESID 869 (Y): CB 38.650 38.650 40.097 -1.447 RESID 869 (Y): H 8.003 8.003 8.257 -0.254 RESID 870 (G): N 104.958 104.958 108.776 -3.818 RESID 870 (G): C 173.846 173.846 173.524 0.322 RESID 870 (G): CA 44.219 44.219 44.680 -0.461 RESID 870 (G): H 8.590 8.590 8.541 0.049 RESID 871 (E): N 122.341 122.341 118.998 3.343 RESID 871 (E): HA 5.222 5.222 5.456 -0.234 RESID 871 (E): C 173.827 173.827 174.784 -0.957 RESID 871 (E): CA 55.859 55.859 54.554 1.305 RESID 871 (E): CB 34.934 34.934 34.281 0.653 RESID 871 (E): H 9.246 9.246 7.837 1.409 RESID 872 (A): N 126.709 126.709 122.804 3.905 RESID 872 (A): HA 5.104 5.104 5.036 0.068 RESID 872 (A): C 174.022 174.022 174.733 -0.711 RESID 872 (A): CA 50.135 50.135 51.338 -1.203 RESID 872 (A): CB 24.498 24.498 22.624 1.874 RESID 872 (A): H 9.266 9.266 9.002 0.264 RESID 873 (I): N 118.554 118.554 120.899 -2.345 RESID 873 (I): HA 4.614 4.614 4.915 -0.301 RESID 873 (I): C 176.132 176.132 175.151 0.981 RESID 873 (I): CA 58.788 58.788 59.180 -0.392 RESID 873 (I): CB 40.630 40.630 42.119 -1.489 RESID 873 (I): H 8.522 8.522 8.225 0.297 RESID 874 (A): N 129.739 129.739 130.652 -0.913 RESID 874 (A): HA 4.037 4.037 3.609 0.428 RESID 874 (A): C 178.259 178.259 176.849 1.410 RESID 874 (A): CA 53.337 53.337 52.656 0.681 RESID 874 (A): CB 21.278 21.278 18.823 2.455 RESID 874 (A): H 8.608 8.608 8.176 0.432 RESID 875 (K): N 127.308 127.308 125.593 1.715 RESID 875 (K): HA 4.024 4.024 4.117 -0.093 RESID 875 (K): C 174.098 174.098 175.749 -1.651 RESID 875 (K): CA 57.099 57.099 58.843 -1.744 RESID 875 (K): CB 33.984 33.984 33.628 0.356 RESID 875 (K): H 9.298 9.298 8.359 0.939 RESID 876 (F): N 113.423 113.423 114.325 -0.902 RESID 876 (F): HA 4.911 4.911 4.790 0.121 RESID 876 (F): C 174.050 174.050 172.997 1.053 RESID 876 (F): CA 53.845 53.845 56.191 -2.346 RESID 876 (F): CB 43.742 43.742 41.254 2.488 RESID 876 (F): H 7.328 7.328 7.712 -0.384 RESID 877 (N): N 116.437 116.437 120.087 -3.650 RESID 877 (N): HA 4.789 4.789 4.410 0.379 RESID 877 (N): C 174.454 174.454 173.649 0.805 RESID 877 (N): CA 53.535 53.535 54.146 -0.611 RESID 877 (N): CB 38.207 38.207 38.183 0.024 RESID 877 (N): H 8.666 8.666 8.421 0.245 RESID 878 (F): N 123.179 123.179 125.811 -2.632 RESID 878 (F): HA 4.665 4.665 4.295 0.370 RESID 878 (F): C 173.027 173.027 172.741 0.286 RESID 878 (F): CA 56.104 56.104 56.688 -0.584 RESID 878 (F): CB 42.086 42.086 42.535 -0.449 RESID 878 (F): H 8.433 8.433 8.520 -0.087 RESID 879 (N): N 127.113 127.113 124.509 2.604 RESID 879 (N): HA 4.562 4.562 4.744 -0.182 RESID 879 (N): C 173.174 173.174 174.559 -1.385 RESID 879 (N): CA 50.930 50.930 51.422 -0.492 RESID 879 (N): CB 39.387 39.387 40.322 -0.935 RESID 879 (N): H 8.000 8.000 7.687 0.313 RESID 880 (G): N 110.949 110.949 109.937 1.012 RESID 880 (G): C 173.383 173.383 174.011 -0.628 RESID 880 (G): CA 45.658 45.658 44.648 1.010 RESID 880 (G): H 7.997 7.997 8.205 -0.208 RESID 881 (D): N 122.408 122.408 116.361 6.047 RESID 881 (D): HA 4.633 4.633 4.615 0.018 RESID 881 (D): C 176.286 176.286 176.697 -0.411 RESID 881 (D): CA 55.196 55.196 54.259 0.937 RESID 881 (D): CB 43.140 43.140 40.840 2.300 RESID 881 (D): H 8.796 8.796 8.414 0.382 RESID 882 (T): N 108.354 108.354 112.787 -4.433 RESID 882 (T): HA 4.583 4.583 4.405 0.178 RESID 882 (T): C 175.948 175.948 175.549 0.399 RESID 882 (T): CA 60.352 60.352 60.701 -0.349 RESID 882 (T): CB 71.649 71.649 70.339 1.310 RESID 882 (T): H 7.541 7.541 7.641 -0.100 RESID 883 (Q): N 118.622 118.622 119.114 -0.492 RESID 883 (Q): HA 4.152 4.152 4.030 0.122 RESID 883 (Q): C 176.478 176.478 176.628 -0.150 RESID 883 (Q): CA 58.196 58.196 58.198 -0.002 RESID 883 (Q): CB 28.669 28.669 28.404 0.265 RESID 883 (Q): H 8.710 8.710 8.573 0.137 RESID 884 (V): N 111.473 111.473 117.335 -5.862 RESID 884 (V): HA 4.207 4.207 3.901 0.306 RESID 884 (V): C 176.430 176.430 176.738 -0.308 RESID 884 (V): CA 62.293 62.293 63.524 -1.231 RESID 884 (V): CB 31.924 31.924 31.581 0.343 RESID 884 (V): H 7.260 7.260 7.871 -0.611 RESID 885 (E): N 121.794 121.794 118.470 3.324 RESID 885 (E): HA 4.908 4.908 4.515 0.393 RESID 885 (E): C 175.369 175.369 175.617 -0.248 RESID 885 (E): CA 55.310 55.310 56.124 -0.814 RESID 885 (E): CB 31.789 31.789 30.469 1.320 RESID 885 (E): H 7.455 7.455 7.537 -0.082 RESID 886 (M): N 125.473 125.473 124.473 1.000 RESID 886 (M): HA 4.534 4.534 4.621 -0.087 RESID 886 (M): C 172.841 172.841 174.771 -1.930 RESID 886 (M): CA 54.129 54.129 53.845 0.284 RESID 886 (M): CB 35.157 35.157 34.246 0.911 RESID 886 (M): H 8.996 8.996 8.644 0.352 RESID 887 (S): N 118.425 118.425 115.409 3.016 RESID 887 (S): HA 4.402 4.402 4.186 0.216 RESID 887 (S): C 174.667 174.667 172.039 2.628 RESID 887 (S): CA 58.612 58.612 56.245 2.367 RESID 887 (S): CB 64.186 64.186 64.862 -0.676 RESID 887 (S): H 7.888 7.888 7.858 0.030 RESID 888 (F): N 116.363 116.363 120.279 -3.916 RESID 888 (F): HA 4.514 4.514 4.954 -0.440 RESID 888 (F): C 174.756 174.756 173.500 1.256 RESID 888 (F): CA 56.536 56.536 56.809 -0.273 RESID 888 (F): CB 39.802 39.802 40.069 -0.267 RESID 888 (F): H 8.780 8.780 8.543 0.237 RESID 889 (R): N 121.944 121.944 118.614 3.330 RESID 889 (R): HA 4.972 4.972 4.747 0.225 RESID 889 (R): C 175.318 175.318 175.824 -0.506 RESID 889 (R): CA 53.298 53.298 54.565 -1.266 RESID 889 (R): CB 32.886 32.886 33.170 -0.284 RESID 889 (R): H 10.187 10.187 8.592 1.595 RESID 890 (K): N 119.991 119.991 121.563 -1.572 RESID 890 (K): HA 3.248 3.248 3.901 -0.653 RESID 890 (K): C 176.504 176.504 177.639 -1.135 RESID 890 (K): CA 58.396 58.396 58.266 0.130 RESID 890 (K): CB 32.829 32.829 32.603 0.225 RESID 890 (K): H 8.360 8.360 9.302 -0.942 RESID 891 (G): N 113.950 113.950 114.639 -0.689 RESID 891 (G): C 174.298 174.298 174.354 -0.056 RESID 891 (G): CA 44.668 44.668 44.883 -0.214 RESID 891 (G): H 8.673 8.673 8.606 0.067 RESID 892 (E): N 119.511 119.511 121.784 -2.273 RESID 892 (E): HA 4.116 4.116 4.336 -0.220 RESID 892 (E): C 174.618 174.618 176.161 -1.543 RESID 892 (E): CA 59.515 59.515 56.101 3.414 RESID 892 (E): CB 30.581 30.581 30.406 0.175 RESID 892 (E): H 7.856 7.856 7.808 0.048 RESID 893 (R): N 122.979 122.979 121.886 1.093 RESID 893 (R): HA 4.597 4.597 4.603 -0.006 RESID 893 (R): C 174.836 174.836 176.052 -1.216 RESID 893 (R): CA 55.528 55.528 56.467 -0.939 RESID 893 (R): CB 31.040 31.040 31.401 -0.361 RESID 893 (R): H 8.120 8.120 8.593 -0.473 RESID 894 (I): N 122.659 122.659 123.167 -0.508 RESID 894 (I): HA 4.063 4.063 4.387 -0.324 RESID 894 (I): C 175.789 175.789 174.714 1.075 RESID 894 (I): CA 60.266 60.266 60.241 0.025 RESID 894 (I): CB 43.427 43.427 42.105 1.321 RESID 894 (I): H 8.586 8.586 9.037 -0.451 RESID 895 (T): N 124.709 124.709 122.659 2.050 RESID 895 (T): HA 4.441 4.441 4.854 -0.413 RESID 895 (T): C 174.124 174.124 174.271 -0.147 RESID 895 (T): CA 62.837 62.837 62.110 0.727 RESID 895 (T): CB 69.246 69.246 69.892 -0.646 RESID 895 (T): H 9.078 9.078 9.027 0.051 RESID 896 (L): N 122.648 122.648 128.161 -5.513 RESID 896 (L): HA 4.389 4.389 4.447 -0.058 RESID 896 (L): C 174.836 174.836 176.341 -1.505 RESID 896 (L): H 8.583 8.583 8.753 -0.170 RESID 897 (L): N 124.502 124.502 124.777 -0.275 RESID 897 (L): HA 4.332 4.332 4.644 -0.312 RESID 897 (L): C 176.645 176.645 177.217 -0.572 RESID 897 (L): CA 56.226 56.226 56.236 -0.010 RESID 897 (L): CB 42.331 42.331 43.188 -0.857 RESID 897 (L): H 8.984 8.984 8.746 0.238 RESID 898 (R): N 108.422 108.422 114.819 -6.397 RESID 898 (R): HA 4.442 4.442 4.576 -0.134 RESID 898 (R): C 173.645 173.645 173.720 -0.075 RESID 898 (R): CA 55.241 55.241 55.302 -0.061 RESID 898 (R): CB 31.609 31.609 32.013 -0.404 RESID 898 (R): H 7.413 7.413 7.626 -0.213 RESID 899 (Q): N 124.503 124.503 121.293 3.210 RESID 899 (Q): HA 4.192 4.192 4.665 -0.473 RESID 899 (Q): C 175.142 175.142 176.123 -0.981 RESID 899 (Q): CA 56.296 56.296 55.653 0.643 RESID 899 (Q): CB 28.489 28.489 29.318 -0.829 RESID 899 (Q): H 9.301 9.301 8.684 0.617 RESID 900 (V): N 129.109 129.109 121.530 7.579 RESID 900 (V): HA 3.666 3.666 4.171 -0.505 RESID 900 (V): C 175.298 175.298 176.224 -0.926 RESID 900 (V): CA 64.773 64.773 62.850 1.923 RESID 900 (V): CB 32.821 32.821 32.493 0.328 RESID 900 (V): H 8.475 8.475 8.422 0.053 RESID 901 (D): N 118.573 118.573 118.484 0.089 RESID 901 (D): HA 4.396 4.396 4.780 -0.384 RESID 901 (D): C 175.386 175.386 175.583 -0.197 RESID 901 (D): CA 53.300 53.300 53.217 0.083 RESID 901 (D): CB 40.163 40.163 42.574 -2.410 RESID 901 (D): H 8.038 8.038 7.896 0.142 RESID 902 (E): N 114.492 114.492 119.787 -5.295 RESID 902 (E): HA 3.832 3.832 4.172 -0.340 RESID 902 (E): C 175.973 175.973 176.521 -0.548 RESID 902 (E): CA 59.095 59.095 58.798 0.297 RESID 902 (E): CB 29.507 29.507 29.893 -0.386 RESID 902 (E): H 8.784 8.784 8.464 0.320 RESID 903 (N): N 113.835 113.835 114.263 -0.428 RESID 903 (N): HA 4.864 4.864 4.827 0.037 RESID 903 (N): C 175.238 175.238 173.399 1.839 RESID 903 (N): CA 53.800 53.800 52.948 0.852 RESID 903 (N): CB 42.210 42.210 39.127 3.083 RESID 903 (N): H 8.763 8.763 8.547 0.216 RESID 904 (W): N 121.517 121.517 117.859 3.658 RESID 904 (W): HA 4.950 4.950 5.128 -0.178 RESID 904 (W): C 175.223 175.223 175.030 0.193 RESID 904 (W): CA 57.179 57.179 56.558 0.621 RESID 904 (W): CB 31.286 31.286 33.253 -1.967 RESID 904 (W): H 8.141 8.141 7.251 0.890 RESID 905 (Y): N 121.365 121.365 115.911 5.454 RESID 905 (Y): HA 4.916 4.916 5.039 -0.123 RESID 905 (Y): C 173.702 173.702 172.646 1.056 RESID 905 (Y): CA 56.460 56.460 56.282 0.178 RESID 905 (Y): CB 43.401 43.401 41.260 2.141 RESID 905 (Y): H 8.550 8.550 8.377 0.173 RESID 906 (E): N 117.356 117.356 121.410 -4.054 RESID 906 (E): HA 4.885 4.885 4.481 0.404 RESID 906 (E): C 176.159 176.159 175.332 0.827 RESID 906 (E): CA 54.795 54.795 54.311 0.484 RESID 906 (E): CB 32.590 32.590 32.845 -0.255 RESID 906 (E): H 8.707 8.707 8.914 -0.207 RESID 907 (G): N 114.506 114.506 111.860 2.646 RESID 907 (G): C 169.408 169.408 171.907 -2.499 RESID 907 (G): CA 45.734 45.734 44.981 0.753 RESID 907 (G): H 9.334 9.334 8.467 0.867 RESID 908 (R): N 114.660 114.660 116.817 -2.157 RESID 908 (R): HA 5.377 5.377 5.238 0.139 RESID 908 (R): C 173.981 173.981 174.802 -0.821 RESID 908 (R): CA 54.277 54.277 54.541 -0.265 RESID 908 (R): CB 34.589 34.589 33.907 0.682 RESID 908 (R): H 8.694 8.694 8.725 -0.031 RESID 909 (I): N 124.579 124.579 121.610 2.969 RESID 909 (I): HA 4.919 4.919 4.520 0.399 RESID 909 (I): C 175.024 175.024 175.910 -0.886 RESID 909 (I): CA 56.699 56.699 59.511 -2.812 RESID 909 (I): CB 35.387 35.387 37.938 -2.551 RESID 909 (I): H 7.757 7.757 8.186 -0.429 RESID 910 (P): HA 4.629 4.629 4.269 0.360 RESID 910 (P): C 176.353 176.353 177.396 -1.043 RESID 910 (P): CA 52.798 52.798 64.904 -12.106 RESID 910 (P): CB 30.408 30.408 31.742 -1.334 RESID 911 (G): N 118.118 118.118 101.915 16.203 RESID 911 (G): C 173.987 173.987 174.724 -0.737 RESID 911 (G): CA 45.332 45.332 44.758 0.574 RESID 911 (G): H 7.869 7.869 8.090 -0.221 RESID 912 (T): N 109.041 109.041 111.799 -2.758 RESID 912 (T): HA 4.469 4.469 3.916 0.553 RESID 912 (T): C 174.144 174.144 175.224 -1.080 RESID 912 (T): CA 60.194 60.194 63.991 -3.797 RESID 912 (T): CB 72.812 72.812 66.963 5.849 RESID 912 (T): H 7.743 7.743 8.234 -0.491 RESID 913 (S): N 126.292 126.292 115.217 11.075 RESID 913 (S): HA 4.671 4.671 4.199 0.472 RESID 913 (S): C 174.781 174.781 174.355 0.426 RESID 913 (S): CA 57.411 57.411 59.990 -2.579 RESID 913 (S): CB 63.258 63.258 63.772 -0.514 RESID 913 (S): H 7.896 7.896 8.386 -0.490 RESID 914 (R): N 124.284 124.284 119.539 4.745 RESID 914 (R): HA 4.253 4.253 4.622 -0.369 RESID 914 (R): C 174.712 174.712 173.864 0.848 RESID 914 (R): CA 56.960 56.960 55.502 1.458 RESID 914 (R): CB 30.694 30.694 33.706 -3.011 RESID 914 (R): H 8.631 8.631 8.018 0.613 RESID 915 (Q): N 124.297 124.297 121.594 2.703 RESID 915 (Q): HA 5.381 5.381 5.216 0.165 RESID 915 (Q): C 174.377 174.377 174.176 0.201 RESID 915 (Q): CA 55.566 55.566 55.014 0.552 RESID 915 (Q): CB 31.006 31.006 32.610 -1.604 RESID 915 (Q): H 8.054 8.054 8.718 -0.664 RESID 916 (G): N 112.028 112.028 110.659 1.369 RESID 916 (G): C 172.185 172.185 171.538 0.647 RESID 916 (G): CA 45.247 45.247 45.718 -0.471 RESID 916 (G): H 8.818 8.818 8.820 -0.002 RESID 917 (I): N 113.634 113.634 116.032 -2.398 RESID 917 (I): HA 6.028 6.028 4.546 1.482 RESID 917 (I): C 176.584 176.584 173.812 2.772 RESID 917 (I): CA 59.979 59.979 58.399 1.580 RESID 917 (I): CB 41.225 41.225 40.722 0.502 RESID 917 (I): H 8.714 8.714 7.633 1.081 RESID 918 (F): N 115.806 115.806 117.711 -1.905 RESID 918 (F): C 170.959 170.959 172.866 -1.907 RESID 918 (F): CA 55.619 55.619 54.767 0.851 RESID 918 (F): CB 38.622 38.622 39.967 -1.345 RESID 918 (F): H 8.573 8.573 7.277 1.296 RESID 919 (P): HA 4.100 4.100 4.438 -0.338 RESID 919 (P): C 178.655 178.655 177.564 1.091 RESID 919 (P): CA 60.998 60.998 61.959 -0.961 RESID 919 (P): CB 31.210 31.210 32.008 -0.798 RESID 920 (I): N 123.677 123.677 123.524 0.153 RESID 920 (I): HA 3.691 3.691 3.796 -0.105 RESID 920 (I): C 176.798 176.798 178.034 -1.236 RESID 920 (I): CA 63.373 63.373 64.903 -1.530 RESID 920 (I): CB 38.851 38.851 37.663 1.188 RESID 920 (I): H 7.949 7.949 8.178 -0.229 RESID 921 (T): N 106.993 106.993 114.608 -7.615 RESID 921 (T): HA 4.294 4.294 3.919 0.375 RESID 921 (T): C 175.639 175.639 175.321 0.318 RESID 921 (T): CA 62.983 62.983 66.774 -3.791 RESID 921 (T): CB 69.104 69.104 68.923 0.181 RESID 921 (T): H 7.500 7.500 8.248 -0.748 RESID 922 (Y): N 118.600 118.600 119.522 -0.922 RESID 922 (Y): HA 4.640 4.640 4.540 0.100 RESID 922 (Y): C 175.481 175.481 174.289 1.192 RESID 922 (Y): CA 59.448 59.448 57.849 1.599 RESID 922 (Y): CB 38.600 38.600 38.355 0.245 RESID 922 (Y): H 7.836 7.836 7.814 0.022 RESID 923 (V): N 109.058 109.058 111.578 -2.520 RESID 923 (V): HA 4.959 4.959 4.417 0.542 RESID 923 (V): C 172.905 172.905 174.316 -1.411 RESID 923 (V): CA 58.490 58.490 58.948 -0.458 RESID 923 (V): CB 35.287 35.287 35.279 0.008 RESID 923 (V): H 7.701 7.701 7.169 0.532 RESID 924 (D): N 120.115 120.115 122.127 -2.012 RESID 924 (D): HA 4.934 4.934 4.814 0.120 RESID 924 (D): C 175.863 175.863 175.289 0.574 RESID 924 (D): CA 52.934 52.934 52.053 0.881 RESID 924 (D): CB 42.263 42.263 43.271 -1.008 RESID 924 (D): H 8.658 8.658 8.449 0.209 RESID 925 (V): N 125.090 125.090 126.173 -1.083 RESID 925 (V): HA 3.679 3.679 3.874 -0.195 RESID 925 (V): C 175.620 175.620 175.677 -0.057 RESID 925 (V): CA 64.215 64.215 62.976 1.239 RESID 925 (V): CB 31.721 31.721 31.999 -0.278 RESID 925 (V): H 8.911 8.911 8.623 0.288 RESID 926 (I): N 129.390 129.390 127.316 2.074 RESID 926 (I): HA 4.037 4.037 4.160 -0.123 RESID 926 (I): C 175.683 175.683 176.505 -0.822 RESID 926 (I): CA 61.578 61.578 61.627 -0.049 RESID 926 (I): CB 38.547 38.547 38.198 0.349 RESID 926 (I): H 8.519 8.519 8.178 0.341 RESID 927 (K): N 122.060 122.060 119.309 2.751 RESID 927 (K): HA 4.612 4.612 4.535 0.077 RESID 927 (K): C 175.204 175.204 175.472 -0.268 RESID 927 (K): CA 55.597 55.597 54.805 0.792 RESID 927 (K): CB 35.633 35.633 34.862 0.770 RESID 927 (K): H 8.017 8.017 7.479 0.538 RESID 928 (R): N 126.441 126.441 123.424 3.017 RESID 928 (R): HA 4.427 4.427 4.337 0.090 RESID 928 (R): C 173.959 173.959 175.954 -1.995 RESID 928 (R): CA 55.488 55.488 55.263 0.225 RESID 928 (R): CB 29.713 29.713 29.491 0.222 RESID 928 (R): H 8.729 8.729 8.687 0.042 RESID 929 (P): HA 4.513 4.513 4.317 0.196 RESID 929 (P): CA 62.718 62.718 64.159 -1.441 RESID 929 (P): CB 31.616 31.616 32.064 -0.448 N HA C CA CB H RESID 791 (S): 1.219 -0.159 -0.378 0.335 0.271 0.147 RESID 792 (G): 0.592 ----- 0.422 0.338 ----- 0.668 RESID 793 (S): -2.764 0.129 0.111 -0.306 0.192 0.060 RESID 794 (E): 0.144 -0.213 -0.342 -0.188 -0.037 -0.107 RESID 795 (M): 5.999 -0.266 1.230 0.338 -3.771 0.642 RESID 796 (R): 2.297 0.030 -0.293 -0.949 1.120 -0.035 RESID 797 (P): ----- 0.526 0.378 -0.774 0.488 ----- RESID 798 (A): -1.689 -0.192 -1.460 0.827 0.263 -0.097 RESID 799 (R): -2.618 0.409 1.243 -0.956 0.471 0.834 RESID 800 (A): -2.176 -0.026 1.010 0.564 -0.578 0.360 RESID 801 (K): 1.750 -0.126 -2.005 -1.500 0.699 1.122 RESID 802 (F): -3.937 0.045 -0.489 -3.349 0.799 -0.614 RESID 803 (D): -3.927 -0.305 0.357 0.725 0.176 -0.277 RESID 804 (F): -4.093 0.521 0.049 0.134 0.073 0.834 RESID 805 (K): 1.283 -0.089 -0.683 -0.849 -1.639 0.084 RESID 806 (A): 1.368 -0.271 1.210 -0.590 1.140 -0.741 RESID 807 (Q): 0.271 0.097 1.024 -0.392 1.062 0.578 RESID 808 (T): -0.192 0.059 1.033 -0.425 0.184 0.034 RESID 809 (L): -1.106 0.117 0.164 -0.312 0.034 -0.014 RESID 810 (K): -0.665 0.206 0.653 -0.734 0.512 -0.134 RESID 811 (E): 0.536 0.721 -1.070 -0.588 2.204 -0.042 RESID 812 (L): 0.373 ----- -3.157 -0.932 1.990 1.007 RESID 813 (P): ----- -0.257 1.299 -0.019 -0.538 ----- RESID 814 (L): -3.656 -0.115 1.129 0.492 0.474 -0.388 RESID 815 (Q): 2.567 0.145 0.387 -0.424 -0.915 0.356 RESID 816 (K): -4.558 -0.746 -0.344 0.601 0.269 -0.096 RESID 817 (G): -0.641 ----- -0.310 0.095 ----- 0.017 RESID 818 (D): 0.162 -0.296 -0.740 1.044 -0.294 0.450 RESID 819 (I): -2.687 0.250 -0.314 -0.271 -1.224 0.206 RESID 820 (V): 3.331 -0.359 -1.139 -1.415 -1.030 -0.145 RESID 821 (Y): -2.069 0.228 0.602 0.019 0.802 0.130 RESID 822 (I): -0.438 -0.288 0.765 0.545 1.320 0.942 RESID 823 (Y): 0.969 0.372 0.222 -2.336 -1.971 1.418 RESID 824 (K): -3.771 -0.055 -0.279 0.035 0.402 0.322 RESID 825 (Q): 1.014 0.124 -0.090 -0.115 -0.478 0.332 RESID 826 (I): -0.169 -0.237 -1.121 -0.284 -0.240 -0.134 RESID 827 (D): 2.090 -0.448 -1.009 -0.005 -3.171 0.215 RESID 828 (Q): -4.974 -0.194 -0.310 -0.321 -0.368 -0.262 RESID 829 (N): 0.836 0.080 2.018 0.774 2.594 0.720 RESID 830 (W): 2.360 -0.014 0.666 0.527 -0.486 0.747 RESID 831 (Y): -0.654 0.246 -0.008 -0.785 -0.113 0.222 RESID 832 (E): -3.562 -0.475 0.932 0.228 -0.066 0.288 RESID 833 (G): 3.718 ----- -2.947 1.115 ----- 0.759 RESID 834 (E): -2.766 0.079 -0.454 -0.886 2.042 0.288 RESID 835 (H): -2.975 -0.309 -0.422 1.120 0.114 -0.710 RESID 836 (H): 0.368 0.095 0.259 -1.399 -1.040 -0.164 RESID 837 (G): 2.190 ----- -0.818 0.509 ----- 0.497 RESID 838 (R): 4.233 -0.147 -0.787 0.667 -2.595 -0.483 RESID 839 (V): 3.115 -0.264 1.816 -1.170 -0.045 -0.152 RESID 840 (G): -0.375 ----- -0.102 1.536 ----- 0.710 RESID 841 (I): -3.390 0.984 2.834 0.985 -0.651 1.225 RESID 842 (F): -2.995 -0.104 -1.592 -1.352 -4.226 -0.469 RESID 843 (P): ----- -0.679 -0.147 -1.385 -0.276 ----- RESID 844 (R): -3.269 -0.239 0.275 -0.857 0.634 -0.171 RESID 845 (T): -6.165 -0.006 0.299 -1.672 0.432 -0.270 RESID 846 (Y): -1.906 -0.170 0.869 -0.570 -2.264 -0.688 RESID 847 (I): 1.596 -0.068 0.297 -0.829 -0.058 0.192 RESID 848 (E): 2.703 -0.024 -0.048 -0.440 -1.157 0.056 RESID 849 (L): 2.572 -0.164 1.023 1.817 -0.909 0.202 RESID 850 (L): -0.525 0.555 0.442 -1.780 -0.346 -0.808 RESID 852 (P): ----- 0.030 1.066 -0.457 2.073 ----- RESID 853 (A): -0.770 -0.167 1.352 0.541 -1.406 0.545 RESID 854 (E): -1.086 -0.140 -1.409 -0.121 0.199 -0.302 RESID 855 (K): 3.353 0.202 0.050 -1.329 0.929 0.286 RESID 856 (A): 5.469 -0.014 1.293 0.001 -0.205 0.141 RESID 857 (Q): 0.386 ----- 0.702 -0.549 -0.014 -0.097 RESID 858 (P): ----- -0.217 0.899 -0.070 -0.444 ----- RESID 859 (K): -0.275 -0.327 0.245 0.974 -1.444 0.008 RESID 860 (K): 0.722 -0.411 0.576 -0.140 -0.344 -0.254 RESID 861 (L): 4.658 -0.438 1.436 0.579 -0.659 0.125 RESID 862 (T): 0.091 -0.017 0.123 -1.900 0.397 -0.415 RESID 863 (P): ----- -0.276 1.298 0.844 -0.878 ----- RESID 864 (V): 3.097 -0.726 1.184 1.300 -2.311 -0.502 RESID 865 (Q): 2.856 -0.137 1.130 0.664 -0.876 0.146 RESID 866 (V): 3.313 0.241 -0.437 -1.392 1.161 -0.362 RESID 867 (L): 12.201 0.441 0.724 -0.672 1.790 1.050 RESID 868 (E): -0.181 0.042 0.001 -0.596 1.045 0.153 RESID 869 (Y): -2.517 0.201 0.368 -1.488 -1.447 -0.254 RESID 870 (G): -3.818 ----- 0.322 -0.461 ----- 0.049 RESID 871 (E): 3.343 -0.234 -0.957 1.305 0.653 1.409 RESID 872 (A): 3.905 0.068 -0.711 -1.203 1.874 0.264 RESID 873 (I): -2.345 -0.301 0.981 -0.392 -1.489 0.297 RESID 874 (A): -0.913 0.428 1.410 0.681 2.455 0.432 RESID 875 (K): 1.715 -0.093 -1.651 -1.744 0.356 0.939 RESID 876 (F): -0.902 0.121 1.053 -2.346 2.488 -0.384 RESID 877 (N): -3.650 0.379 0.805 -0.611 0.024 0.245 RESID 878 (F): -2.632 0.370 0.286 -0.584 -0.449 -0.087 RESID 879 (N): 2.604 -0.182 -1.385 -0.492 -0.935 0.313 RESID 880 (G): 1.012 ----- -0.628 1.010 ----- -0.208 RESID 881 (D): 6.047 0.018 -0.411 0.937 2.300 0.382 RESID 882 (T): -4.433 0.178 0.399 -0.349 1.310 -0.100 RESID 883 (Q): -0.492 0.122 -0.150 -0.002 0.265 0.137 RESID 884 (V): -5.862 0.306 -0.308 -1.231 0.343 -0.611 RESID 885 (E): 3.324 0.393 -0.248 -0.814 1.320 -0.082 RESID 886 (M): 1.000 -0.087 -1.930 0.284 0.911 0.352 RESID 887 (S): 3.016 0.216 2.628 2.367 -0.676 0.030 RESID 888 (F): -3.916 -0.440 1.256 -0.273 -0.267 0.237 RESID 889 (R): 3.330 0.225 -0.506 -1.266 -0.284 1.595 RESID 890 (K): -1.572 -0.653 -1.135 0.130 0.225 -0.942 RESID 891 (G): -0.689 ----- -0.056 -0.214 ----- 0.067 RESID 892 (E): -2.273 -0.220 -1.543 3.414 0.175 0.048 RESID 893 (R): 1.093 -0.006 -1.216 -0.939 -0.361 -0.473 RESID 894 (I): -0.508 -0.324 1.075 0.025 1.321 -0.451 RESID 895 (T): 2.050 -0.413 -0.147 0.727 -0.646 0.051 RESID 896 (L): -5.513 -0.058 -1.505 ----- ----- -0.170 RESID 897 (L): -0.275 -0.312 -0.572 -0.010 -0.857 0.238 RESID 898 (R): -6.397 -0.134 -0.075 -0.061 -0.404 -0.213 RESID 899 (Q): 3.210 -0.473 -0.981 0.643 -0.829 0.617 RESID 900 (V): 7.579 -0.505 -0.926 1.923 0.328 0.053 RESID 901 (D): 0.089 -0.384 -0.197 0.083 -2.410 0.142 RESID 902 (E): -5.295 -0.340 -0.548 0.297 -0.386 0.320 RESID 903 (N): -0.428 0.037 1.839 0.852 3.083 0.216 RESID 904 (W): 3.658 -0.178 0.193 0.621 -1.967 0.890 RESID 905 (Y): 5.454 -0.123 1.056 0.178 2.141 0.173 RESID 906 (E): -4.054 0.404 0.827 0.484 -0.255 -0.207 RESID 907 (G): 2.646 ----- -2.499 0.753 ----- 0.867 RESID 908 (R): -2.157 0.139 -0.821 -0.265 0.682 -0.031 RESID 909 (I): 2.969 0.399 -0.886 -2.812 -2.551 -0.429 RESID 910 (P): ----- 0.360 -1.043 -12.106 -1.334 ----- RESID 911 (G): 16.203 ----- -0.737 0.574 ----- -0.221 RESID 912 (T): -2.758 0.553 -1.080 -3.797 5.849 -0.491 RESID 913 (S): 11.075 0.472 0.426 -2.579 -0.514 -0.490 RESID 914 (R): 4.745 -0.369 0.848 1.458 -3.011 0.613 RESID 915 (Q): 2.703 0.165 0.201 0.552 -1.604 -0.664 RESID 916 (G): 1.369 ----- 0.647 -0.471 ----- -0.002 RESID 917 (I): -2.398 1.482 2.772 1.580 0.502 1.081 RESID 918 (F): -1.905 ----- -1.907 0.851 -1.345 1.296 RESID 919 (P): ----- -0.338 1.091 -0.961 -0.798 ----- RESID 920 (I): 0.153 -0.105 -1.236 -1.530 1.188 -0.229 RESID 921 (T): -7.615 0.375 0.318 -3.791 0.181 -0.748 RESID 922 (Y): -0.922 0.100 1.192 1.599 0.245 0.022 RESID 923 (V): -2.520 0.542 -1.411 -0.458 0.008 0.532 RESID 924 (D): -2.012 0.120 0.574 0.881 -1.008 0.209 RESID 925 (V): -1.083 -0.195 -0.057 1.239 -0.278 0.288 RESID 926 (I): 2.074 -0.123 -0.822 -0.049 0.349 0.341 RESID 927 (K): 2.751 0.077 -0.268 0.792 0.770 0.538 RESID 928 (R): 3.017 0.090 -1.995 0.225 0.222 0.042 RESID 929 (P): ----- 0.196 ----- -1.441 -0.448 ----- DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 129 Average Difference: -0.225 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 147 Average Difference: 0.021 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 137 Average Difference: -0.018 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 138 Average Difference: 0.265 +/- 1.517 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 127 Average Difference: 0.047 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 129 Average Difference: -0.140 +/- 0.503 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.224 0.172 RESID 790 (M): CA 55.378 55.378 56.001 -0.623 RESID 790 (M): CB 32.960 32.960 32.638 0.322 RESID 791 (S): N 118.373 118.373 115.207 3.166 RESID 791 (S): HA 4.362 4.362 4.280 0.082 RESID 791 (S): C 175.043 175.043 174.753 0.290 RESID 791 (S): CA 58.532 58.532 58.651 -0.119 RESID 791 (S): CB 63.749 63.749 63.962 -0.213 RESID 791 (S): H 8.657 8.657 7.386 1.271 RESID 792 (G): N 111.254 111.254 110.333 0.921 RESID 792 (G): C 174.362 174.362 174.250 0.112 RESID 792 (G): CA 45.539 45.539 45.097 0.442 RESID 792 (G): H 8.560 8.560 8.346 0.214 RESID 793 (S): N 115.369 115.369 117.299 -1.930 RESID 793 (S): HA 4.409 4.409 4.550 -0.141 RESID 793 (S): C 174.396 174.396 174.401 -0.005 RESID 793 (S): CA 58.485 58.485 59.067 -0.582 RESID 793 (S): CB 63.845 63.845 64.038 -0.193 RESID 793 (S): H 8.102 8.102 7.904 0.198 RESID 794 (E): N 122.660 122.660 126.497 -3.837 RESID 794 (E): HA 4.210 4.210 4.779 -0.569 RESID 794 (E): C 175.970 175.970 175.190 0.780 RESID 794 (E): CA 56.849 56.849 55.633 1.216 RESID 794 (E): CB 30.261 30.261 30.701 -0.440 RESID 794 (E): H 8.565 8.565 8.687 -0.122 RESID 795 (M): N 119.544 119.544 118.871 0.673 RESID 795 (M): HA 4.653 4.653 5.354 -0.701 RESID 795 (M): C 175.590 175.590 174.893 0.697 RESID 795 (M): CA 55.135 55.135 55.031 0.104 RESID 795 (M): CB 32.378 32.378 36.493 -4.115 RESID 795 (M): H 8.156 8.156 8.660 -0.504 RESID 796 (R): N 122.177 122.177 119.746 2.431 RESID 796 (R): HA 4.911 4.911 5.030 -0.119 RESID 796 (R): C 173.378 173.378 173.878 -0.500 RESID 796 (R): CA 52.935 52.935 53.192 -0.257 RESID 796 (R): CB 32.172 32.172 32.986 -0.814 RESID 796 (R): H 8.358 8.358 8.623 -0.265 RESID 797 (P): HA 4.696 4.696 4.237 0.459 RESID 797 (P): C 175.805 175.805 175.366 0.439 RESID 797 (P): CA 62.157 62.157 62.396 -0.239 RESID 797 (P): CB 32.377 32.377 32.387 -0.010 RESID 798 (A): N 123.383 123.383 122.401 0.982 RESID 798 (A): HA 4.699 4.699 5.052 -0.353 RESID 798 (A): C 173.534 173.534 174.960 -1.426 RESID 798 (A): CA 50.823 50.823 50.681 0.143 RESID 798 (A): CB 23.723 23.723 23.270 0.453 RESID 798 (A): H 8.820 8.820 8.035 0.785 RESID 799 (R): N 118.968 118.968 120.927 -1.959 RESID 799 (R): HA 5.341 5.341 5.276 0.065 RESID 799 (R): C 176.215 176.215 174.892 1.323 RESID 799 (R): CA 53.122 53.122 53.923 -0.801 RESID 799 (R): CB 34.439 34.439 34.106 0.333 RESID 799 (R): H 8.803 8.803 8.098 0.705 RESID 800 (A): N 128.073 128.073 129.380 -1.307 RESID 800 (A): HA 4.537 4.537 4.687 -0.150 RESID 800 (A): C 178.146 178.146 175.759 2.387 RESID 800 (A): CA 52.208 52.208 51.661 0.547 RESID 800 (A): CB 18.654 18.654 19.577 -0.923 RESID 800 (A): H 9.037 9.037 8.901 0.136 RESID 801 (K): N 127.334 127.334 124.814 2.520 RESID 801 (K): HA 3.758 3.758 3.940 -0.182 RESID 801 (K): C 174.213 174.213 175.110 -0.897 RESID 801 (K): CA 57.344 57.344 56.218 1.126 RESID 801 (K): CB 33.647 33.647 33.009 0.638 RESID 801 (K): H 9.291 9.291 8.289 1.002 RESID 802 (F): N 111.696 111.696 117.623 -5.927 RESID 802 (F): HA 4.741 4.741 4.504 0.237 RESID 802 (F): C 173.408 173.408 174.145 -0.737 RESID 802 (F): CA 53.369 53.369 55.732 -2.363 RESID 802 (F): CB 43.242 43.242 41.822 1.420 RESID 802 (F): H 7.069 7.069 7.347 -0.278 RESID 803 (D): N 117.498 117.498 121.102 -3.604 RESID 803 (D): HA 4.524 4.524 4.569 -0.045 RESID 803 (D): C 175.782 175.782 175.039 0.743 RESID 803 (D): CA 54.726 54.726 53.525 1.201 RESID 803 (D): CB 41.154 41.154 41.501 -0.347 RESID 803 (D): H 8.339 8.339 8.581 -0.242 RESID 804 (F): N 123.264 123.264 121.371 1.893 RESID 804 (F): HA 4.992 4.992 4.854 0.138 RESID 804 (F): C 173.750 173.750 174.106 -0.356 RESID 804 (F): CA 56.221 56.221 56.278 -0.057 RESID 804 (F): CB 42.132 42.132 42.563 -0.431 RESID 804 (F): H 9.223 9.223 9.101 0.122 RESID 805 (K): N 129.548 129.548 129.208 0.340 RESID 805 (K): HA 4.121 4.121 4.402 -0.281 RESID 805 (K): C 174.042 174.042 175.171 -1.129 RESID 805 (K): CA 54.368 54.368 55.865 -1.497 RESID 805 (K): CB 31.781 31.781 33.206 -1.425 RESID 805 (K): H 8.125 8.125 8.806 -0.681 RESID 806 (A): N 127.231 127.231 127.280 -0.049 RESID 806 (A): HA 3.882 3.882 3.923 -0.041 RESID 806 (A): C 178.066 178.066 177.367 0.699 RESID 806 (A): CA 51.598 51.598 52.219 -0.621 RESID 806 (A): CB 20.505 20.505 19.320 1.185 RESID 806 (A): H 7.291 7.291 8.323 -1.032 RESID 807 (Q): N 121.482 121.482 121.462 0.020 RESID 807 (Q): HA 4.326 4.326 4.509 -0.183 RESID 807 (Q): C 175.927 175.927 176.249 -0.322 RESID 807 (Q): CA 56.206 56.206 56.315 -0.108 RESID 807 (Q): CB 30.942 30.942 29.999 0.943 RESID 807 (Q): H 9.375 9.375 9.040 0.335 RESID 808 (T): N 108.842 108.842 110.186 -1.344 RESID 808 (T): HA 4.661 4.661 4.593 0.068 RESID 808 (T): C 175.262 175.262 174.278 0.984 RESID 808 (T): CA 59.313 59.313 60.532 -1.219 RESID 808 (T): CB 71.810 71.810 71.031 0.779 RESID 808 (T): H 7.472 7.472 7.404 0.068 RESID 809 (L): N 119.518 119.518 120.405 -0.887 RESID 809 (L): HA 4.200 4.200 4.119 0.081 RESID 809 (L): C 177.895 177.895 177.913 -0.018 RESID 809 (L): CA 57.087 57.087 57.192 -0.105 RESID 809 (L): CB 41.901 41.901 41.954 -0.053 RESID 809 (L): H 8.387 8.387 8.342 0.045 RESID 810 (K): N 115.587 115.587 116.017 -0.430 RESID 810 (K): HA 4.230 4.230 4.029 0.201 RESID 810 (K): C 177.172 177.172 177.181 -0.009 RESID 810 (K): CA 56.807 56.807 58.142 -1.335 RESID 810 (K): CB 33.059 33.059 32.467 0.592 RESID 810 (K): H 7.707 7.707 8.053 -0.346 RESID 811 (E): N 119.522 119.522 116.828 2.694 RESID 811 (E): HA 4.699 4.699 4.407 0.292 RESID 811 (E): C 174.240 174.240 175.316 -1.076 RESID 811 (E): CA 55.419 55.419 55.899 -0.480 RESID 811 (E): CB 32.354 32.354 31.168 1.186 RESID 811 (E): H 7.244 7.244 7.326 -0.082 RESID 812 (L): N 126.910 126.910 118.840 8.070 RESID 812 (L): C 172.269 172.269 174.217 -1.948 RESID 812 (L): CA 50.511 50.511 50.902 -0.391 RESID 812 (L): CB 45.092 45.092 43.063 2.029 RESID 812 (L): H 9.168 9.168 8.050 1.118 RESID 813 (P): HA 4.437 4.437 4.839 -0.402 RESID 813 (P): C 176.755 176.755 175.562 1.193 RESID 813 (P): CA 62.546 62.546 62.383 0.163 RESID 813 (P): CB 31.975 31.975 32.571 -0.595 RESID 814 (L): N 118.726 118.726 121.713 -2.987 RESID 814 (L): HA 4.646 4.646 4.705 -0.059 RESID 814 (L): C 176.452 176.452 175.202 1.250 RESID 814 (L): CA 53.391 53.391 53.626 -0.235 RESID 814 (L): CB 46.896 46.896 46.609 0.287 RESID 814 (L): H 8.532 8.532 8.699 -0.167 RESID 815 (Q): N 123.473 123.473 121.977 1.496 RESID 815 (Q): HA 4.751 4.751 4.591 0.160 RESID 815 (Q): C 174.820 174.820 175.785 -0.965 RESID 815 (Q): CA 53.336 53.336 54.072 -0.736 RESID 815 (Q): CB 31.094 31.094 30.924 0.170 RESID 815 (Q): H 8.938 8.938 8.764 0.174 RESID 816 (K): N 122.982 122.982 125.866 -2.884 RESID 816 (K): HA 3.115 3.115 4.104 -0.989 RESID 816 (K): C 177.030 177.030 175.831 1.199 RESID 816 (K): CA 58.676 58.676 56.894 1.782 RESID 816 (K): CB 32.242 32.242 30.532 1.710 RESID 816 (K): H 8.888 8.888 8.995 -0.107 RESID 817 (G): N 115.370 115.370 107.448 7.922 RESID 817 (G): C 174.271 174.271 173.456 0.815 RESID 817 (G): CA 44.661 44.661 44.969 -0.308 RESID 817 (G): H 8.870 8.870 8.300 0.570 RESID 818 (D): N 123.102 123.102 120.790 2.312 RESID 818 (D): HA 4.329 4.329 4.919 -0.590 RESID 818 (D): C 175.076 175.076 174.607 0.469 RESID 818 (D): CA 55.595 55.595 52.189 3.406 RESID 818 (D): CB 41.538 41.538 43.099 -1.561 RESID 818 (D): H 8.468 8.468 8.019 0.449 RESID 819 (I): N 121.053 121.053 120.415 0.638 RESID 819 (I): HA 4.820 4.820 4.713 0.107 RESID 819 (I): C 175.630 175.630 174.829 0.801 RESID 819 (I): CA 58.602 58.602 58.785 -0.183 RESID 819 (I): CB 36.541 36.541 38.159 -1.618 RESID 819 (I): H 8.286 8.286 8.256 0.030 RESID 820 (V): N 124.554 124.554 126.971 -2.417 RESID 820 (V): HA 4.679 4.679 4.788 -0.109 RESID 820 (V): C 172.751 172.751 173.528 -0.777 RESID 820 (V): CA 57.861 57.861 58.972 -1.111 RESID 820 (V): CB 34.372 34.372 35.713 -1.341 RESID 820 (V): H 8.717 8.717 8.562 0.155 RESID 821 (Y): N 120.296 120.296 127.603 -7.307 RESID 821 (Y): HA 4.803 4.803 4.741 0.062 RESID 821 (Y): C 175.760 175.760 175.702 0.058 RESID 821 (Y): CA 56.838 56.838 57.353 -0.515 RESID 821 (Y): CB 40.132 40.132 39.289 0.843 RESID 821 (Y): H 8.360 8.360 8.541 -0.181 RESID 822 (I): N 123.440 123.440 123.008 0.432 RESID 822 (I): HA 3.865 3.865 4.377 -0.512 RESID 822 (I): C 176.541 176.541 176.108 0.433 RESID 822 (I): CA 62.327 62.327 61.633 0.694 RESID 822 (I): CB 39.429 39.429 38.627 0.803 RESID 822 (I): H 8.991 8.991 8.578 0.413 RESID 823 (Y): N 127.197 127.197 127.056 0.141 RESID 823 (Y): HA 5.068 5.068 4.739 0.329 RESID 823 (Y): C 176.327 176.327 176.336 -0.009 RESID 823 (Y): CA 56.331 56.331 58.862 -2.531 RESID 823 (Y): CB 38.285 38.285 40.227 -1.942 RESID 823 (Y): H 9.699 9.699 8.708 0.991 RESID 824 (K): N 113.691 113.691 116.742 -3.051 RESID 824 (K): HA 4.664 4.664 4.627 0.037 RESID 824 (K): C 174.044 174.044 174.170 -0.126 RESID 824 (K): CA 55.301 55.301 55.074 0.227 RESID 824 (K): CB 35.104 35.104 34.728 0.376 RESID 824 (K): H 7.904 7.904 7.703 0.201 RESID 825 (Q): N 122.998 122.998 121.622 1.376 RESID 825 (Q): HA 4.614 4.614 4.023 0.591 RESID 825 (Q): C 175.372 175.372 175.021 0.351 RESID 825 (Q): CA 55.970 55.970 55.951 0.019 RESID 825 (Q): CB 29.014 29.014 28.942 0.072 RESID 825 (Q): H 9.091 9.091 8.623 0.468 RESID 826 (I): N 126.911 126.911 127.327 -0.416 RESID 826 (I): HA 3.950 3.950 3.955 -0.005 RESID 826 (I): C 175.447 175.447 176.532 -1.085 RESID 826 (I): CA 62.062 62.062 62.568 -0.506 RESID 826 (I): CB 38.179 38.179 38.059 0.120 RESID 826 (I): H 8.356 8.356 8.230 0.126 RESID 827 (D): N 118.575 118.575 115.918 2.657 RESID 827 (D): HA 4.419 4.419 4.889 -0.470 RESID 827 (D): C 175.673 175.673 176.832 -1.159 RESID 827 (D): CA 53.255 53.255 52.667 0.588 RESID 827 (D): CB 40.120 40.120 42.998 -2.878 RESID 827 (D): H 7.952 7.952 7.743 0.209 RESID 828 (Q): N 113.633 113.633 118.565 -4.932 RESID 828 (Q): HA 3.872 3.872 3.978 -0.106 RESID 828 (Q): C 175.745 175.745 176.057 -0.312 RESID 828 (Q): CA 58.261 58.261 59.547 -1.286 RESID 828 (Q): CB 28.498 28.498 28.912 -0.414 RESID 828 (Q): H 8.468 8.468 8.686 -0.218 RESID 829 (N): N 114.412 114.412 114.776 -0.364 RESID 829 (N): HA 4.742 4.742 4.970 -0.228 RESID 829 (N): C 175.652 175.652 173.928 1.724 RESID 829 (N): CA 53.641 53.641 52.634 1.007 RESID 829 (N): CB 41.815 41.815 38.752 3.063 RESID 829 (N): H 8.799 8.799 8.721 0.078 RESID 830 (W): N 121.661 121.661 120.273 1.388 RESID 830 (W): HA 4.810 4.810 5.122 -0.312 RESID 830 (W): C 175.077 175.077 175.014 0.063 RESID 830 (W): CA 57.290 57.290 56.784 0.506 RESID 830 (W): CB 32.570 32.570 33.056 -0.486 RESID 830 (W): H 8.033 8.033 7.588 0.445 RESID 831 (Y): N 120.163 120.163 119.885 0.278 RESID 831 (Y): HA 5.045 5.045 4.699 0.346 RESID 831 (Y): C 173.672 173.672 173.068 0.604 RESID 831 (Y): CA 56.372 56.372 56.958 -0.586 RESID 831 (Y): CB 42.726 42.726 43.390 -0.664 RESID 831 (Y): H 8.721 8.721 9.145 -0.424 RESID 832 (E): N 117.935 117.935 121.033 -3.098 RESID 832 (E): HA 4.937 4.937 5.032 -0.095 RESID 832 (E): C 176.121 176.121 175.024 1.097 RESID 832 (E): CA 54.404 54.404 54.183 0.221 RESID 832 (E): CB 33.955 33.955 33.809 0.146 RESID 832 (E): H 8.696 8.696 8.172 0.524 RESID 833 (G): N 115.171 115.171 112.047 3.124 RESID 833 (G): C 168.962 168.962 172.007 -3.045 RESID 833 (G): CA 46.623 46.623 45.381 1.242 RESID 833 (G): H 9.063 9.063 8.275 0.788 RESID 834 (E): N 117.849 117.849 119.903 -2.054 RESID 834 (E): HA 5.689 5.689 5.565 0.124 RESID 834 (E): C 175.077 175.077 174.865 0.212 RESID 834 (E): CA 53.966 53.966 54.610 -0.644 RESID 834 (E): CB 35.044 35.044 33.698 1.346 RESID 834 (E): H 8.708 8.708 8.747 -0.039 RESID 835 (H): N 120.973 120.973 125.364 -4.391 RESID 835 (H): HA 4.834 4.834 5.040 -0.206 RESID 835 (H): C 174.509 174.509 174.638 -0.129 RESID 835 (H): CA 56.249 56.249 57.173 -0.924 RESID 835 (H): CB 33.211 33.211 32.513 0.698 RESID 835 (H): H 8.799 8.799 9.307 -0.508 RESID 836 (H): N 125.728 125.728 126.636 -0.908 RESID 836 (H): HA 4.166 4.166 3.971 0.195 RESID 836 (H): C 175.012 175.012 174.931 0.081 RESID 836 (H): CA 55.689 55.689 56.217 -0.528 RESID 836 (H): CB 27.994 27.994 28.733 -0.739 RESID 836 (H): H 9.163 9.163 8.807 0.356 RESID 837 (G): N 104.909 104.909 103.579 1.330 RESID 837 (G): C 173.235 173.235 173.957 -0.722 RESID 837 (G): CA 45.654 45.654 45.225 0.429 RESID 837 (G): H 9.070 9.070 8.589 0.481 RESID 838 (R): N 122.925 122.925 118.861 4.064 RESID 838 (R): HA 4.593 4.593 4.794 -0.201 RESID 838 (R): C 173.682 173.682 173.852 -0.170 RESID 838 (R): CA 54.881 54.881 55.041 -0.160 RESID 838 (R): CB 32.058 32.058 33.818 -1.760 RESID 838 (R): H 7.814 7.814 7.959 -0.145 RESID 839 (V): N 123.572 123.572 121.679 1.893 RESID 839 (V): HA 5.134 5.134 5.341 -0.207 RESID 839 (V): C 177.296 177.296 174.438 2.858 RESID 839 (V): CA 60.200 60.200 59.970 0.230 RESID 839 (V): CB 33.994 33.994 34.824 -0.830 RESID 839 (V): H 8.360 8.360 8.517 -0.157 RESID 840 (G): N 114.006 114.006 115.143 -1.137 RESID 840 (G): C 171.246 171.246 172.142 -0.896 RESID 840 (G): CA 45.896 45.896 45.203 0.693 RESID 840 (G): H 8.951 8.951 8.214 0.737 RESID 841 (I): N 112.496 112.496 116.664 -4.168 RESID 841 (I): HA 5.881 5.881 5.223 0.658 RESID 841 (I): C 176.120 176.120 174.200 1.920 RESID 841 (I): CA 59.367 59.367 59.117 0.250 RESID 841 (I): CB 40.917 40.917 42.024 -1.107 RESID 841 (I): H 8.434 8.434 7.989 0.445 RESID 842 (F): N 116.289 116.289 116.886 -0.597 RESID 842 (F): HA 4.971 4.971 5.504 -0.533 RESID 842 (F): C 171.777 171.777 172.536 -0.759 RESID 842 (F): CA 54.265 54.265 55.540 -1.275 RESID 842 (F): CB 37.515 37.515 39.992 -2.477 RESID 842 (F): H 8.408 8.408 8.517 -0.109 RESID 843 (P): HA 3.934 3.934 4.087 -0.153 RESID 843 (P): C 178.228 178.228 177.898 0.330 RESID 843 (P): CA 61.613 61.613 61.824 -0.211 RESID 843 (P): CB 31.395 31.395 32.150 -0.755 RESID 844 (R): N 122.291 122.291 123.922 -1.631 RESID 844 (R): HA 3.944 3.944 4.001 -0.057 RESID 844 (R): C 178.171 178.171 178.137 0.034 RESID 844 (R): CA 58.618 58.618 60.061 -1.443 RESID 844 (R): CB 30.297 30.297 30.297 0.000 RESID 844 (R): H 7.906 7.906 8.618 -0.712 RESID 845 (T): N 105.068 105.068 111.785 -6.717 RESID 845 (T): HA 4.159 4.159 4.122 0.037 RESID 845 (T): C 175.363 175.363 175.139 0.224 RESID 845 (T): CA 63.035 63.035 64.684 -1.649 RESID 845 (T): CB 69.022 69.022 67.968 1.054 RESID 845 (T): H 7.907 7.907 8.400 -0.493 RESID 846 (Y): N 118.977 118.977 118.794 0.183 RESID 846 (Y): HA 4.535 4.535 4.729 -0.194 RESID 846 (Y): C 174.917 174.917 174.657 0.260 RESID 846 (Y): CA 58.751 58.751 58.754 -0.003 RESID 846 (Y): CB 38.055 38.055 39.476 -1.421 RESID 846 (Y): H 7.611 7.611 7.776 -0.165 RESID 847 (I): N 113.230 113.230 113.214 0.016 RESID 847 (I): HA 5.099 5.099 5.071 0.028 RESID 847 (I): C 174.141 174.141 174.507 -0.366 RESID 847 (I): CA 57.454 57.454 58.352 -0.898 RESID 847 (I): CB 42.191 42.191 42.636 -0.445 RESID 847 (I): H 7.390 7.390 7.643 -0.253 RESID 848 (E): N 121.909 121.909 120.930 0.979 RESID 848 (E): HA 4.548 4.548 4.599 -0.051 RESID 848 (E): C 175.193 175.193 175.031 0.162 RESID 848 (E): CA 53.664 53.664 54.657 -0.993 RESID 848 (E): CB 32.624 32.624 32.737 -0.113 RESID 848 (E): H 8.786 8.786 8.236 0.550 RESID 849 (L): N 126.431 126.431 128.017 -1.586 RESID 849 (L): HA 4.091 4.091 4.124 -0.033 RESID 849 (L): C 177.019 177.019 176.836 0.183 RESID 849 (L): CA 55.667 55.667 55.128 0.539 RESID 849 (L): CB 41.542 41.542 42.067 -0.525 RESID 849 (L): H 8.730 8.730 8.618 0.112 RESID 850 (L): N 123.942 123.942 126.356 -2.414 RESID 850 (L): HA 4.562 4.562 4.058 0.504 RESID 850 (L): C 174.453 174.453 174.273 0.180 RESID 850 (L): CA 52.805 52.805 54.708 -1.903 RESID 850 (L): CB 40.963 40.963 41.140 -0.177 RESID 850 (L): H 7.846 7.846 8.455 -0.609 RESID 852 (P): HA 4.329 4.329 4.278 0.051 RESID 852 (P): C 176.580 176.580 176.152 0.428 RESID 852 (P): CA 62.903 62.903 63.733 -0.830 RESID 852 (P): CB 31.765 31.765 31.975 -0.210 RESID 853 (A): N 124.102 124.102 126.476 -2.374 RESID 853 (A): HA 4.240 4.240 4.368 -0.128 RESID 853 (A): C 177.767 177.767 178.557 -0.790 RESID 853 (A): CA 52.258 52.258 52.642 -0.384 RESID 853 (A): CB 19.516 19.516 19.175 0.341 RESID 853 (A): H 8.354 8.354 8.054 0.300 RESID 854 (E): N 120.540 120.540 120.813 -0.273 RESID 854 (E): HA 4.203 4.203 4.154 0.049 RESID 854 (E): C 176.402 176.402 176.453 -0.051 RESID 854 (E): CA 56.380 56.380 58.217 -1.837 RESID 854 (E): CB 30.432 30.432 29.375 1.057 RESID 854 (E): H 8.348 8.348 8.547 -0.199 RESID 855 (K): N 122.717 122.717 117.120 5.597 RESID 855 (K): HA 4.215 4.215 3.991 0.224 RESID 855 (K): C 176.078 176.078 176.289 -0.211 RESID 855 (K): CA 56.018 56.018 56.178 -0.160 RESID 855 (K): CB 33.187 33.187 29.456 3.731 RESID 855 (K): H 8.305 8.305 8.472 -0.167 RESID 856 (A): N 125.584 125.584 119.979 5.605 RESID 856 (A): HA 4.241 4.241 3.754 0.487 RESID 856 (A): C 177.276 177.276 177.337 -0.061 RESID 856 (A): CA 52.046 52.046 53.576 -1.530 RESID 856 (A): CB 19.294 19.294 17.713 1.581 RESID 856 (A): H 8.219 8.219 8.430 -0.211 RESID 857 (Q): N 121.223 121.223 117.953 3.270 RESID 857 (Q): C 173.964 173.964 173.360 0.604 RESID 857 (Q): CA 53.490 53.490 55.610 -2.120 RESID 857 (Q): CB 29.040 29.040 26.419 2.620 RESID 857 (Q): H 8.333 8.333 8.037 0.296 RESID 858 (P): HA 4.338 4.338 4.307 0.031 RESID 858 (P): C 176.696 176.696 176.499 0.197 RESID 858 (P): CA 62.910 62.910 63.647 -0.737 RESID 858 (P): CB 32.075 32.075 32.059 0.016 RESID 859 (K): N 121.891 121.891 120.170 1.721 RESID 859 (K): HA 4.190 4.190 4.513 -0.323 RESID 859 (K): C 176.382 176.382 176.717 -0.335 RESID 859 (K): CA 56.130 56.130 56.272 -0.142 RESID 859 (K): CB 33.070 33.070 32.497 0.573 RESID 859 (K): H 8.355 8.355 8.377 -0.022 RESID 860 (K): N 123.002 123.002 120.219 2.783 RESID 860 (K): HA 4.245 4.245 4.293 -0.048 RESID 860 (K): C 176.131 176.131 175.364 0.767 RESID 860 (K): CA 55.852 55.852 56.102 -0.250 RESID 860 (K): CB 33.148 33.148 31.416 1.732 RESID 860 (K): H 8.267 8.267 7.779 0.488 RESID 861 (L): N 124.576 124.576 120.397 4.179 RESID 861 (L): HA 4.356 4.356 4.055 0.301 RESID 861 (L): C 177.069 177.069 175.582 1.487 RESID 861 (L): CA 54.795 54.795 55.435 -0.640 RESID 861 (L): CB 42.350 42.350 41.261 1.089 RESID 861 (L): H 8.316 8.316 7.804 0.512 RESID 862 (T): N 117.878 117.878 120.523 -2.645 RESID 862 (T): HA 4.729 4.729 4.623 0.106 RESID 862 (T): C 172.639 172.639 172.499 0.140 RESID 862 (T): CA 59.644 59.644 59.092 0.552 RESID 862 (T): CB 69.476 69.476 70.249 -0.773 RESID 862 (T): H 8.162 8.162 7.911 0.251 RESID 863 (P): HA 4.368 4.368 4.527 -0.159 RESID 863 (P): C 176.753 176.753 177.128 -0.375 RESID 863 (P): CA 63.192 63.192 62.825 0.367 RESID 863 (P): CB 32.058 32.058 32.202 -0.144 RESID 864 (V): N 120.359 120.359 121.078 -0.719 RESID 864 (V): HA 3.985 3.985 3.890 0.094 RESID 864 (V): C 175.964 175.964 176.339 -0.375 RESID 864 (V): CA 62.342 62.342 64.128 -1.786 RESID 864 (V): CB 32.521 32.521 31.447 1.074 RESID 864 (V): H 8.102 8.102 8.118 -0.016 RESID 865 (Q): N 124.642 124.642 120.039 4.603 RESID 865 (Q): HA 4.286 4.286 4.393 -0.107 RESID 865 (Q): C 175.443 175.443 175.094 0.349 RESID 865 (Q): CA 55.595 55.595 55.331 0.265 RESID 865 (Q): CB 29.739 29.739 29.322 0.417 RESID 865 (Q): H 8.333 8.333 8.162 0.171 RESID 866 (V): N 123.436 123.436 121.619 1.817 RESID 866 (V): HA 3.969 3.969 4.283 -0.314 RESID 866 (V): C 175.685 175.685 175.497 0.188 RESID 866 (V): CA 62.398 62.398 61.849 0.549 RESID 866 (V): CB 32.832 32.832 32.632 0.200 RESID 866 (V): H 8.189 8.189 8.290 -0.101 RESID 867 (L): N 127.515 127.515 128.402 -0.887 RESID 867 (L): HA 4.262 4.262 4.595 -0.333 RESID 867 (L): C 177.037 177.037 176.107 0.930 RESID 867 (L): CA 55.688 55.688 53.945 1.743 RESID 867 (L): CB 42.552 42.552 43.162 -0.610 RESID 867 (L): H 8.679 8.679 8.466 0.213 RESID 868 (E): N 120.794 120.794 120.873 -0.079 RESID 868 (E): HA 4.219 4.219 4.509 -0.290 RESID 868 (E): C 175.353 175.353 174.709 0.644 RESID 868 (E): CA 55.753 55.753 55.455 0.298 RESID 868 (E): CB 31.419 31.419 32.043 -0.624 RESID 868 (E): H 8.272 8.272 8.254 0.018 RESID 869 (Y): N 121.165 121.165 119.476 1.689 RESID 869 (Y): HA 4.700 4.700 4.688 0.012 RESID 869 (Y): C 176.824 176.824 176.278 0.546 RESID 869 (Y): CA 56.809 56.809 57.231 -0.422 RESID 869 (Y): CB 38.650 38.650 41.694 -3.044 RESID 869 (Y): H 8.003 8.003 8.454 -0.451 RESID 870 (G): N 104.958 104.958 108.384 -3.426 RESID 870 (G): C 173.846 173.846 173.458 0.388 RESID 870 (G): CA 44.219 44.219 44.921 -0.702 RESID 870 (G): H 8.590 8.590 8.693 -0.103 RESID 871 (E): N 122.341 122.341 118.697 3.644 RESID 871 (E): HA 5.222 5.222 5.399 -0.177 RESID 871 (E): C 173.827 173.827 174.612 -0.785 RESID 871 (E): CA 55.859 55.859 55.457 0.402 RESID 871 (E): CB 34.934 34.934 34.327 0.607 RESID 871 (E): H 9.246 9.246 7.850 1.396 RESID 872 (A): N 126.709 126.709 123.747 2.962 RESID 872 (A): HA 5.104 5.104 5.239 -0.135 RESID 872 (A): C 174.022 174.022 174.840 -0.818 RESID 872 (A): CA 50.135 50.135 50.384 -0.249 RESID 872 (A): CB 24.498 24.498 22.968 1.530 RESID 872 (A): H 9.266 9.266 9.114 0.152 RESID 873 (I): N 118.554 118.554 120.704 -2.150 RESID 873 (I): HA 4.614 4.614 4.829 -0.215 RESID 873 (I): C 176.132 176.132 175.154 0.978 RESID 873 (I): CA 58.788 58.788 59.266 -0.478 RESID 873 (I): CB 40.630 40.630 41.953 -1.323 RESID 873 (I): H 8.522 8.522 8.456 0.066 RESID 874 (A): N 129.739 129.739 131.455 -1.716 RESID 874 (A): HA 4.037 4.037 3.987 0.050 RESID 874 (A): C 178.259 178.259 177.521 0.738 RESID 874 (A): CA 53.337 53.337 52.480 0.857 RESID 874 (A): CB 21.278 21.278 18.576 2.703 RESID 874 (A): H 8.608 8.608 8.244 0.364 RESID 875 (K): N 127.308 127.308 125.302 2.006 RESID 875 (K): HA 4.024 4.024 3.769 0.255 RESID 875 (K): C 174.098 174.098 176.124 -2.026 RESID 875 (K): CA 57.099 57.099 58.870 -1.772 RESID 875 (K): CB 33.984 33.984 32.651 1.333 RESID 875 (K): H 9.298 9.298 8.499 0.799 RESID 876 (F): N 113.423 113.423 115.578 -2.155 RESID 876 (F): HA 4.911 4.911 4.725 0.186 RESID 876 (F): C 174.050 174.050 175.532 -1.482 RESID 876 (F): CA 53.845 53.845 56.310 -2.465 RESID 876 (F): CB 43.742 43.742 41.371 2.370 RESID 876 (F): H 7.328 7.328 7.598 -0.270 RESID 877 (N): N 116.437 116.437 121.670 -5.233 RESID 877 (N): HA 4.789 4.789 4.784 0.005 RESID 877 (N): C 174.454 174.454 174.455 -0.001 RESID 877 (N): CA 53.535 53.535 54.051 -0.516 RESID 877 (N): CB 38.207 38.207 38.822 -0.615 RESID 877 (N): H 8.666 8.666 8.738 -0.072 RESID 878 (F): N 123.179 123.179 128.284 -5.105 RESID 878 (F): HA 4.665 4.665 4.725 -0.060 RESID 878 (F): C 173.027 173.027 173.239 -0.212 RESID 878 (F): CA 56.104 56.104 56.768 -0.664 RESID 878 (F): CB 42.086 42.086 42.220 -0.134 RESID 878 (F): H 8.433 8.433 8.317 0.116 RESID 879 (N): N 127.113 127.113 125.440 1.673 RESID 879 (N): HA 4.562 4.562 4.611 -0.049 RESID 879 (N): C 173.174 173.174 173.825 -0.651 RESID 879 (N): CA 50.930 50.930 51.385 -0.455 RESID 879 (N): CB 39.387 39.387 39.671 -0.284 RESID 879 (N): H 8.000 8.000 7.956 0.044 RESID 880 (G): N 110.949 110.949 107.991 2.958 RESID 880 (G): C 173.383 173.383 174.253 -0.870 RESID 880 (G): CA 45.658 45.658 44.691 0.966 RESID 880 (G): H 7.997 7.997 8.045 -0.048 RESID 881 (D): N 122.408 122.408 121.374 1.034 RESID 881 (D): HA 4.633 4.633 4.815 -0.182 RESID 881 (D): C 176.286 176.286 176.722 -0.436 RESID 881 (D): CA 55.196 55.196 54.908 0.287 RESID 881 (D): CB 43.140 43.140 41.827 1.313 RESID 881 (D): H 8.796 8.796 8.557 0.239 RESID 882 (T): N 108.354 108.354 112.466 -4.112 RESID 882 (T): HA 4.583 4.583 4.792 -0.209 RESID 882 (T): C 175.948 175.948 175.648 0.300 RESID 882 (T): CA 60.352 60.352 60.310 0.042 RESID 882 (T): CB 71.649 71.649 71.930 -0.281 RESID 882 (T): H 7.541 7.541 7.503 0.038 RESID 883 (Q): N 118.622 118.622 119.918 -1.296 RESID 883 (Q): HA 4.152 4.152 4.040 0.112 RESID 883 (Q): C 176.478 176.478 176.456 0.022 RESID 883 (Q): CA 58.196 58.196 58.362 -0.166 RESID 883 (Q): CB 28.669 28.669 27.865 0.804 RESID 883 (Q): H 8.710 8.710 8.810 -0.100 RESID 884 (V): N 111.473 111.473 111.848 -0.375 RESID 884 (V): HA 4.207 4.207 4.018 0.189 RESID 884 (V): C 176.430 176.430 175.602 0.828 RESID 884 (V): CA 62.293 62.293 62.615 -0.322 RESID 884 (V): CB 31.924 31.924 31.274 0.649 RESID 884 (V): H 7.260 7.260 7.796 -0.536 RESID 885 (E): N 121.794 121.794 120.630 1.164 RESID 885 (E): HA 4.908 4.908 4.748 0.160 RESID 885 (E): C 175.369 175.369 175.978 -0.609 RESID 885 (E): CA 55.310 55.310 55.193 0.117 RESID 885 (E): CB 31.789 31.789 30.363 1.426 RESID 885 (E): H 7.455 7.455 7.501 -0.046 RESID 886 (M): N 125.473 125.473 125.619 -0.146 RESID 886 (M): HA 4.534 4.534 4.378 0.156 RESID 886 (M): C 172.841 172.841 174.751 -1.910 RESID 886 (M): CA 54.129 54.129 54.905 -0.776 RESID 886 (M): CB 35.157 35.157 34.172 0.985 RESID 886 (M): H 8.996 8.996 8.839 0.157 RESID 887 (S): N 118.425 118.425 115.927 2.498 RESID 887 (S): HA 4.402 4.402 4.388 0.014 RESID 887 (S): C 174.667 174.667 172.338 2.329 RESID 887 (S): CA 58.612 58.612 56.461 2.151 RESID 887 (S): CB 64.186 64.186 65.488 -1.302 RESID 887 (S): H 7.888 7.888 7.925 -0.037 RESID 888 (F): N 116.363 116.363 117.200 -0.837 RESID 888 (F): HA 4.514 4.514 4.898 -0.384 RESID 888 (F): C 174.756 174.756 173.045 1.711 RESID 888 (F): CA 56.536 56.536 56.594 -0.058 RESID 888 (F): CB 39.802 39.802 40.390 -0.588 RESID 888 (F): H 8.780 8.780 8.521 0.259 RESID 889 (R): N 121.944 121.944 121.036 0.908 RESID 889 (R): HA 4.972 4.972 4.872 0.100 RESID 889 (R): C 175.318 175.318 175.905 -0.587 RESID 889 (R): CA 53.298 53.298 54.130 -0.832 RESID 889 (R): CB 32.886 32.886 33.669 -0.783 RESID 889 (R): H 10.187 10.187 8.673 1.514 RESID 890 (K): N 119.991 119.991 124.455 -4.464 RESID 890 (K): HA 3.248 3.248 3.908 -0.660 RESID 890 (K): C 176.504 176.504 177.458 -0.954 RESID 890 (K): CA 58.396 58.396 58.342 0.054 RESID 890 (K): CB 32.829 32.829 32.135 0.694 RESID 890 (K): H 8.360 8.360 8.783 -0.423 RESID 891 (G): N 113.950 113.950 115.052 -1.102 RESID 891 (G): C 174.298 174.298 174.078 0.220 RESID 891 (G): CA 44.668 44.668 44.793 -0.125 RESID 891 (G): H 8.673 8.673 8.969 -0.296 RESID 892 (E): N 119.511 119.511 121.702 -2.191 RESID 892 (E): HA 4.116 4.116 4.235 -0.119 RESID 892 (E): C 174.618 174.618 176.505 -1.887 RESID 892 (E): CA 59.515 59.515 56.515 3.000 RESID 892 (E): CB 30.581 30.581 30.340 0.241 RESID 892 (E): H 7.856 7.856 7.904 -0.048 RESID 893 (R): N 122.979 122.979 122.934 0.045 RESID 893 (R): HA 4.597 4.597 4.468 0.129 RESID 893 (R): C 174.836 174.836 176.011 -1.175 RESID 893 (R): CA 55.528 55.528 56.733 -1.205 RESID 893 (R): CB 31.040 31.040 31.069 -0.029 RESID 893 (R): H 8.120 8.120 8.552 -0.432 RESID 894 (I): N 122.659 122.659 123.581 -0.922 RESID 894 (I): HA 4.063 4.063 4.582 -0.519 RESID 894 (I): C 175.789 175.789 175.023 0.766 RESID 894 (I): CA 60.266 60.266 60.106 0.160 RESID 894 (I): CB 43.427 43.427 42.539 0.888 RESID 894 (I): H 8.586 8.586 8.979 -0.393 RESID 895 (T): N 124.709 124.709 122.311 2.398 RESID 895 (T): HA 4.441 4.441 4.915 -0.474 RESID 895 (T): C 174.124 174.124 174.378 -0.254 RESID 895 (T): CA 62.837 62.837 61.521 1.316 RESID 895 (T): CB 69.246 69.246 69.909 -0.663 RESID 895 (T): H 9.078 9.078 8.877 0.201 RESID 896 (L): N 122.648 122.648 129.468 -6.820 RESID 896 (L): HA 4.389 4.389 4.446 -0.057 RESID 896 (L): C 174.836 174.836 177.012 -2.176 RESID 896 (L): H 8.583 8.583 8.734 -0.151 RESID 897 (L): N 124.502 124.502 123.980 0.522 RESID 897 (L): HA 4.332 4.332 3.803 0.529 RESID 897 (L): C 176.645 176.645 177.348 -0.703 RESID 897 (L): CA 56.226 56.226 57.231 -1.005 RESID 897 (L): CB 42.331 42.331 42.308 0.023 RESID 897 (L): H 8.984 8.984 8.058 0.926 RESID 898 (R): N 108.422 108.422 114.369 -5.947 RESID 898 (R): HA 4.442 4.442 4.524 -0.082 RESID 898 (R): C 173.645 173.645 173.566 0.079 RESID 898 (R): CA 55.241 55.241 55.553 -0.312 RESID 898 (R): CB 31.609 31.609 33.240 -1.631 RESID 898 (R): H 7.413 7.413 7.686 -0.273 RESID 899 (Q): N 124.503 124.503 122.896 1.607 RESID 899 (Q): HA 4.192 4.192 4.742 -0.550 RESID 899 (Q): C 175.142 175.142 175.805 -0.663 RESID 899 (Q): CA 56.296 56.296 55.911 0.385 RESID 899 (Q): CB 28.489 28.489 29.049 -0.560 RESID 899 (Q): H 9.301 9.301 8.739 0.562 RESID 900 (V): N 129.109 129.109 124.968 4.141 RESID 900 (V): HA 3.666 3.666 4.082 -0.416 RESID 900 (V): C 175.298 175.298 175.565 -0.267 RESID 900 (V): CA 64.773 64.773 63.620 1.153 RESID 900 (V): CB 32.821 32.821 32.721 0.100 RESID 900 (V): H 8.475 8.475 8.412 0.063 RESID 901 (D): N 118.573 118.573 117.371 1.202 RESID 901 (D): HA 4.396 4.396 4.799 -0.403 RESID 901 (D): C 175.386 175.386 175.042 0.344 RESID 901 (D): CA 53.300 53.300 53.060 0.240 RESID 901 (D): CB 40.163 40.163 42.612 -2.449 RESID 901 (D): H 8.038 8.038 7.980 0.058 RESID 902 (E): N 114.492 114.492 118.932 -4.440 RESID 902 (E): HA 3.832 3.832 4.231 -0.399 RESID 902 (E): C 175.973 175.973 176.802 -0.829 RESID 902 (E): CA 59.095 59.095 58.412 0.683 RESID 902 (E): CB 29.507 29.507 29.879 -0.372 RESID 902 (E): H 8.784 8.784 8.505 0.279 RESID 903 (N): N 113.835 113.835 114.934 -1.099 RESID 903 (N): HA 4.864 4.864 4.804 0.060 RESID 903 (N): C 175.238 175.238 173.776 1.462 RESID 903 (N): CA 53.800 53.800 52.997 0.803 RESID 903 (N): CB 42.210 42.210 39.226 2.984 RESID 903 (N): H 8.763 8.763 8.446 0.317 RESID 904 (W): N 121.517 121.517 119.033 2.484 RESID 904 (W): HA 4.950 4.950 4.875 0.075 RESID 904 (W): C 175.223 175.223 174.846 0.377 RESID 904 (W): CA 57.179 57.179 56.616 0.563 RESID 904 (W): CB 31.286 31.286 32.376 -1.090 RESID 904 (W): H 8.141 8.141 7.633 0.508 RESID 905 (Y): N 121.365 121.365 116.206 5.159 RESID 905 (Y): HA 4.916 4.916 5.071 -0.155 RESID 905 (Y): C 173.702 173.702 172.699 1.003 RESID 905 (Y): CA 56.460 56.460 56.388 0.072 RESID 905 (Y): CB 43.401 43.401 41.337 2.064 RESID 905 (Y): H 8.550 8.550 8.395 0.155 RESID 906 (E): N 117.356 117.356 121.760 -4.404 RESID 906 (E): HA 4.885 4.885 4.650 0.235 RESID 906 (E): C 176.159 176.159 175.316 0.843 RESID 906 (E): CA 54.795 54.795 54.171 0.624 RESID 906 (E): CB 32.590 32.590 33.042 -0.452 RESID 906 (E): H 8.707 8.707 8.766 -0.059 RESID 907 (G): N 114.506 114.506 112.355 2.151 RESID 907 (G): C 169.408 169.408 171.924 -2.516 RESID 907 (G): CA 45.734 45.734 44.844 0.890 RESID 907 (G): H 9.334 9.334 8.596 0.738 RESID 908 (R): N 114.660 114.660 116.651 -1.991 RESID 908 (R): HA 5.377 5.377 5.168 0.209 RESID 908 (R): C 173.981 173.981 175.175 -1.194 RESID 908 (R): CA 54.277 54.277 54.232 0.045 RESID 908 (R): CB 34.589 34.589 33.392 1.197 RESID 908 (R): H 8.694 8.694 8.244 0.450 RESID 909 (I): N 124.579 124.579 121.416 3.163 RESID 909 (I): HA 4.919 4.919 4.594 0.325 RESID 909 (I): C 175.024 175.024 175.994 -0.970 RESID 909 (I): CA 56.699 56.699 59.389 -2.690 RESID 909 (I): CB 35.387 35.387 37.968 -2.581 RESID 909 (I): H 7.757 7.757 8.068 -0.311 RESID 910 (P): HA 4.629 4.629 4.253 0.376 RESID 910 (P): C 176.353 176.353 177.449 -1.096 RESID 910 (P): CA 52.798 52.798 64.826 -12.028 RESID 910 (P): CB 30.408 30.408 31.523 -1.115 RESID 911 (G): N 118.118 118.118 103.808 14.310 RESID 911 (G): C 173.987 173.987 174.665 -0.678 RESID 911 (G): CA 45.332 45.332 44.892 0.440 RESID 911 (G): H 7.869 7.869 7.955 -0.086 RESID 912 (T): N 109.041 109.041 111.076 -2.035 RESID 912 (T): HA 4.469 4.469 3.942 0.527 RESID 912 (T): C 174.144 174.144 174.605 -0.461 RESID 912 (T): CA 60.194 60.194 63.850 -3.656 RESID 912 (T): CB 72.812 72.812 66.974 5.838 RESID 912 (T): H 7.743 7.743 8.241 -0.498 RESID 913 (S): N 126.292 126.292 114.565 11.727 RESID 913 (S): HA 4.671 4.671 4.495 0.176 RESID 913 (S): C 174.781 174.781 173.882 0.899 RESID 913 (S): CA 57.411 57.411 59.667 -2.256 RESID 913 (S): CB 63.258 63.258 64.898 -1.641 RESID 913 (S): H 7.896 7.896 8.469 -0.573 RESID 914 (R): N 124.284 124.284 119.697 4.587 RESID 914 (R): HA 4.253 4.253 4.698 -0.445 RESID 914 (R): C 174.712 174.712 174.150 0.562 RESID 914 (R): CA 56.960 56.960 54.885 2.075 RESID 914 (R): CB 30.694 30.694 33.056 -2.362 RESID 914 (R): H 8.631 8.631 8.015 0.616 RESID 915 (Q): N 124.297 124.297 120.649 3.648 RESID 915 (Q): HA 5.381 5.381 5.205 0.176 RESID 915 (Q): C 174.377 174.377 174.247 0.130 RESID 915 (Q): CA 55.566 55.566 55.176 0.390 RESID 915 (Q): CB 31.006 31.006 32.414 -1.408 RESID 915 (Q): H 8.054 8.054 8.800 -0.746 RESID 916 (G): N 112.028 112.028 109.822 2.206 RESID 916 (G): C 172.185 172.185 171.142 1.043 RESID 916 (G): CA 45.247 45.247 45.613 -0.366 RESID 916 (G): H 8.818 8.818 8.743 0.075 RESID 917 (I): N 113.634 113.634 115.580 -1.946 RESID 917 (I): HA 6.028 6.028 4.449 1.579 RESID 917 (I): C 176.584 176.584 173.322 3.262 RESID 917 (I): CA 59.979 59.979 58.374 1.605 RESID 917 (I): CB 41.225 41.225 40.080 1.145 RESID 917 (I): H 8.714 8.714 7.397 1.317 RESID 918 (F): N 115.806 115.806 119.662 -3.856 RESID 918 (F): C 170.959 170.959 172.872 -1.913 RESID 918 (F): CA 55.619 55.619 54.987 0.632 RESID 918 (F): CB 38.622 38.622 40.611 -1.989 RESID 918 (F): H 8.573 8.573 7.595 0.978 RESID 919 (P): HA 4.100 4.100 4.488 -0.388 RESID 919 (P): C 178.655 178.655 177.495 1.160 RESID 919 (P): CA 60.998 60.998 62.002 -1.004 RESID 919 (P): CB 31.210 31.210 31.952 -0.742 RESID 920 (I): N 123.677 123.677 121.598 2.079 RESID 920 (I): HA 3.691 3.691 3.818 -0.127 RESID 920 (I): C 176.798 176.798 177.779 -0.981 RESID 920 (I): CA 63.373 63.373 63.434 -0.061 RESID 920 (I): CB 38.851 38.851 37.114 1.736 RESID 920 (I): H 7.949 7.949 8.109 -0.160 RESID 921 (T): N 106.993 106.993 117.182 -10.189 RESID 921 (T): HA 4.294 4.294 4.029 0.265 RESID 921 (T): C 175.639 175.639 175.712 -0.073 RESID 921 (T): CA 62.983 62.983 66.902 -3.919 RESID 921 (T): CB 69.104 69.104 68.790 0.314 RESID 921 (T): H 7.500 7.500 8.398 -0.898 RESID 922 (Y): N 118.600 118.600 117.790 0.810 RESID 922 (Y): HA 4.640 4.640 5.068 -0.428 RESID 922 (Y): C 175.481 175.481 173.910 1.571 RESID 922 (Y): CA 59.448 59.448 55.582 3.866 RESID 922 (Y): CB 38.600 38.600 37.990 0.610 RESID 922 (Y): H 7.836 7.836 7.855 -0.019 RESID 923 (V): N 109.058 109.058 120.051 -10.993 RESID 923 (V): HA 4.959 4.959 4.193 0.766 RESID 923 (V): C 172.905 172.905 174.473 -1.568 RESID 923 (V): CA 58.490 58.490 60.627 -2.137 RESID 923 (V): CB 35.287 35.287 34.814 0.473 RESID 923 (V): H 7.701 7.701 6.902 0.799 RESID 924 (D): N 120.115 120.115 124.992 -4.877 RESID 924 (D): HA 4.934 4.934 4.731 0.203 RESID 924 (D): C 175.863 175.863 175.578 0.285 RESID 924 (D): CA 52.934 52.934 52.551 0.383 RESID 924 (D): CB 42.263 42.263 42.719 -0.456 RESID 924 (D): H 8.658 8.658 8.750 -0.092 RESID 925 (V): N 125.090 125.090 127.083 -1.993 RESID 925 (V): HA 3.679 3.679 3.964 -0.285 RESID 925 (V): C 175.620 175.620 175.716 -0.096 RESID 925 (V): CA 64.215 64.215 62.737 1.478 RESID 925 (V): CB 31.721 31.721 31.667 0.054 RESID 925 (V): H 8.911 8.911 8.439 0.472 RESID 926 (I): N 129.390 129.390 128.833 0.557 RESID 926 (I): HA 4.037 4.037 3.809 0.228 RESID 926 (I): C 175.683 175.683 176.408 -0.725 RESID 926 (I): CA 61.578 61.578 63.204 -1.626 RESID 926 (I): CB 38.547 38.547 38.389 0.158 RESID 926 (I): H 8.519 8.519 8.077 0.442 RESID 927 (K): N 122.060 122.060 117.964 4.096 RESID 927 (K): HA 4.612 4.612 4.458 0.154 RESID 927 (K): C 175.204 175.204 175.212 -0.008 RESID 927 (K): CA 55.597 55.597 55.069 0.528 RESID 927 (K): CB 35.633 35.633 35.250 0.383 RESID 927 (K): H 8.017 8.017 7.441 0.576 RESID 928 (R): N 126.441 126.441 122.493 3.948 RESID 928 (R): HA 4.427 4.427 4.437 -0.010 RESID 928 (R): C 173.959 173.959 174.839 -0.880 RESID 928 (R): CA 55.488 55.488 54.305 1.183 RESID 928 (R): CB 29.713 29.713 29.329 0.384 RESID 928 (R): H 8.729 8.729 8.523 0.206 RESID 929 (P): HA 4.513 4.513 4.555 -0.042 RESID 929 (P): CA 62.718 62.718 62.942 -0.224 RESID 929 (P): CB 31.616 31.616 32.259 -0.643 N HA C CA CB H RESID 791 (S): 3.166 0.082 0.290 -0.119 -0.213 1.271 RESID 792 (G): 0.921 ----- 0.112 0.442 ----- 0.214 RESID 793 (S): -1.930 -0.141 -0.005 -0.582 -0.193 0.198 RESID 794 (E): -3.837 -0.569 0.780 1.216 -0.440 -0.122 RESID 795 (M): 0.673 -0.701 0.697 0.104 -4.115 -0.504 RESID 796 (R): 2.431 -0.119 -0.500 -0.257 -0.814 -0.265 RESID 797 (P): ----- 0.459 0.439 -0.239 -0.010 ----- RESID 798 (A): 0.982 -0.353 -1.426 0.143 0.453 0.785 RESID 799 (R): -1.959 0.065 1.323 -0.801 0.333 0.705 RESID 800 (A): -1.307 -0.150 2.387 0.547 -0.923 0.136 RESID 801 (K): 2.520 -0.182 -0.897 1.126 0.638 1.002 RESID 802 (F): -5.927 0.237 -0.737 -2.363 1.420 -0.278 RESID 803 (D): -3.604 -0.045 0.743 1.201 -0.347 -0.242 RESID 804 (F): 1.893 0.138 -0.356 -0.057 -0.431 0.122 RESID 805 (K): 0.340 -0.281 -1.129 -1.497 -1.425 -0.681 RESID 806 (A): -0.049 -0.041 0.699 -0.621 1.185 -1.032 RESID 807 (Q): 0.020 -0.183 -0.322 -0.108 0.943 0.335 RESID 808 (T): -1.344 0.068 0.984 -1.219 0.779 0.068 RESID 809 (L): -0.887 0.081 -0.018 -0.105 -0.053 0.045 RESID 810 (K): -0.430 0.201 -0.009 -1.335 0.592 -0.346 RESID 811 (E): 2.694 0.292 -1.076 -0.480 1.186 -0.082 RESID 812 (L): 8.070 ----- -1.948 -0.391 2.029 1.118 RESID 813 (P): ----- -0.402 1.193 0.163 -0.595 ----- RESID 814 (L): -2.987 -0.059 1.250 -0.235 0.287 -0.167 RESID 815 (Q): 1.496 0.160 -0.965 -0.736 0.170 0.174 RESID 816 (K): -2.884 -0.989 1.199 1.782 1.710 -0.107 RESID 817 (G): 7.922 ----- 0.815 -0.308 ----- 0.570 RESID 818 (D): 2.312 -0.590 0.469 3.406 -1.561 0.449 RESID 819 (I): 0.638 0.107 0.801 -0.183 -1.618 0.030 RESID 820 (V): -2.417 -0.109 -0.777 -1.111 -1.341 0.155 RESID 821 (Y): -7.307 0.062 0.058 -0.515 0.843 -0.181 RESID 822 (I): 0.432 -0.512 0.433 0.694 0.803 0.413 RESID 823 (Y): 0.141 0.329 -0.009 -2.531 -1.942 0.991 RESID 824 (K): -3.051 0.037 -0.126 0.227 0.376 0.201 RESID 825 (Q): 1.376 0.591 0.351 0.019 0.072 0.468 RESID 826 (I): -0.416 -0.005 -1.085 -0.506 0.120 0.126 RESID 827 (D): 2.657 -0.470 -1.159 0.588 -2.878 0.209 RESID 828 (Q): -4.932 -0.106 -0.312 -1.286 -0.414 -0.218 RESID 829 (N): -0.364 -0.228 1.724 1.007 3.063 0.078 RESID 830 (W): 1.388 -0.312 0.063 0.506 -0.486 0.445 RESID 831 (Y): 0.278 0.346 0.604 -0.586 -0.664 -0.424 RESID 832 (E): -3.098 -0.095 1.097 0.221 0.146 0.524 RESID 833 (G): 3.124 ----- -3.045 1.242 ----- 0.788 RESID 834 (E): -2.054 0.124 0.212 -0.644 1.346 -0.039 RESID 835 (H): -4.391 -0.206 -0.129 -0.924 0.698 -0.508 RESID 836 (H): -0.908 0.195 0.081 -0.528 -0.739 0.356 RESID 837 (G): 1.330 ----- -0.722 0.429 ----- 0.481 RESID 838 (R): 4.064 -0.201 -0.170 -0.160 -1.760 -0.145 RESID 839 (V): 1.893 -0.207 2.858 0.230 -0.830 -0.157 RESID 840 (G): -1.137 ----- -0.896 0.693 ----- 0.737 RESID 841 (I): -4.168 0.658 1.920 0.250 -1.107 0.445 RESID 842 (F): -0.597 -0.533 -0.759 -1.275 -2.477 -0.109 RESID 843 (P): ----- -0.153 0.330 -0.211 -0.755 ----- RESID 844 (R): -1.631 -0.057 0.034 -1.443 0.000 -0.712 RESID 845 (T): -6.717 0.037 0.224 -1.649 1.054 -0.493 RESID 846 (Y): 0.183 -0.194 0.260 -0.003 -1.421 -0.165 RESID 847 (I): 0.016 0.028 -0.366 -0.898 -0.445 -0.253 RESID 848 (E): 0.979 -0.051 0.162 -0.993 -0.113 0.550 RESID 849 (L): -1.586 -0.033 0.183 0.539 -0.525 0.112 RESID 850 (L): -2.414 0.504 0.180 -1.903 -0.177 -0.609 RESID 852 (P): ----- 0.051 0.428 -0.830 -0.210 ----- RESID 853 (A): -2.374 -0.128 -0.790 -0.384 0.341 0.300 RESID 854 (E): -0.273 0.049 -0.051 -1.837 1.057 -0.199 RESID 855 (K): 5.597 0.224 -0.211 -0.160 3.731 -0.167 RESID 856 (A): 5.605 0.487 -0.061 -1.530 1.581 -0.211 RESID 857 (Q): 3.270 ----- 0.604 -2.120 2.620 0.296 RESID 858 (P): ----- 0.031 0.197 -0.737 0.016 ----- RESID 859 (K): 1.721 -0.323 -0.335 -0.142 0.573 -0.022 RESID 860 (K): 2.783 -0.048 0.767 -0.250 1.732 0.488 RESID 861 (L): 4.179 0.301 1.487 -0.640 1.089 0.512 RESID 862 (T): -2.645 0.106 0.140 0.552 -0.773 0.251 RESID 863 (P): ----- -0.159 -0.375 0.367 -0.144 ----- RESID 864 (V): -0.719 0.094 -0.375 -1.786 1.074 -0.016 RESID 865 (Q): 4.603 -0.107 0.349 0.265 0.417 0.171 RESID 866 (V): 1.817 -0.314 0.188 0.549 0.200 -0.101 RESID 867 (L): -0.887 -0.333 0.930 1.743 -0.610 0.213 RESID 868 (E): -0.079 -0.290 0.644 0.298 -0.624 0.018 RESID 869 (Y): 1.689 0.012 0.546 -0.422 -3.044 -0.451 RESID 870 (G): -3.426 ----- 0.388 -0.702 ----- -0.103 RESID 871 (E): 3.644 -0.177 -0.785 0.402 0.607 1.396 RESID 872 (A): 2.962 -0.135 -0.818 -0.249 1.530 0.152 RESID 873 (I): -2.150 -0.215 0.978 -0.478 -1.323 0.066 RESID 874 (A): -1.716 0.050 0.738 0.857 2.703 0.364 RESID 875 (K): 2.006 0.255 -2.026 -1.772 1.333 0.799 RESID 876 (F): -2.155 0.186 -1.482 -2.465 2.370 -0.270 RESID 877 (N): -5.233 0.005 -0.001 -0.516 -0.615 -0.072 RESID 878 (F): -5.105 -0.060 -0.212 -0.664 -0.134 0.116 RESID 879 (N): 1.673 -0.049 -0.651 -0.455 -0.284 0.044 RESID 880 (G): 2.958 ----- -0.870 0.966 ----- -0.048 RESID 881 (D): 1.034 -0.182 -0.436 0.287 1.313 0.239 RESID 882 (T): -4.112 -0.209 0.300 0.042 -0.281 0.038 RESID 883 (Q): -1.296 0.112 0.022 -0.166 0.804 -0.100 RESID 884 (V): -0.375 0.189 0.828 -0.322 0.649 -0.536 RESID 885 (E): 1.164 0.160 -0.609 0.117 1.426 -0.046 RESID 886 (M): -0.146 0.156 -1.910 -0.776 0.985 0.157 RESID 887 (S): 2.498 0.014 2.329 2.151 -1.302 -0.037 RESID 888 (F): -0.837 -0.384 1.711 -0.058 -0.588 0.259 RESID 889 (R): 0.908 0.100 -0.587 -0.832 -0.783 1.514 RESID 890 (K): -4.464 -0.660 -0.954 0.054 0.694 -0.423 RESID 891 (G): -1.102 ----- 0.220 -0.125 ----- -0.296 RESID 892 (E): -2.191 -0.119 -1.887 3.000 0.241 -0.048 RESID 893 (R): 0.045 0.129 -1.175 -1.205 -0.029 -0.432 RESID 894 (I): -0.922 -0.519 0.766 0.160 0.888 -0.393 RESID 895 (T): 2.398 -0.474 -0.254 1.316 -0.663 0.201 RESID 896 (L): -6.820 -0.057 -2.176 ----- ----- -0.151 RESID 897 (L): 0.522 0.529 -0.703 -1.005 0.023 0.926 RESID 898 (R): -5.947 -0.082 0.079 -0.312 -1.631 -0.273 RESID 899 (Q): 1.607 -0.550 -0.663 0.385 -0.560 0.562 RESID 900 (V): 4.141 -0.416 -0.267 1.153 0.100 0.063 RESID 901 (D): 1.202 -0.403 0.344 0.240 -2.449 0.058 RESID 902 (E): -4.440 -0.399 -0.829 0.683 -0.372 0.279 RESID 903 (N): -1.099 0.060 1.462 0.803 2.984 0.317 RESID 904 (W): 2.484 0.075 0.377 0.563 -1.090 0.508 RESID 905 (Y): 5.159 -0.155 1.003 0.072 2.064 0.155 RESID 906 (E): -4.404 0.235 0.843 0.624 -0.452 -0.059 RESID 907 (G): 2.151 ----- -2.516 0.890 ----- 0.738 RESID 908 (R): -1.991 0.209 -1.194 0.045 1.197 0.450 RESID 909 (I): 3.163 0.325 -0.970 -2.690 -2.581 -0.311 RESID 910 (P): ----- 0.376 -1.096 -12.028 -1.115 ----- RESID 911 (G): 14.310 ----- -0.678 0.440 ----- -0.086 RESID 912 (T): -2.035 0.527 -0.461 -3.656 5.838 -0.498 RESID 913 (S): 11.727 0.176 0.899 -2.256 -1.641 -0.573 RESID 914 (R): 4.587 -0.445 0.562 2.075 -2.362 0.616 RESID 915 (Q): 3.648 0.176 0.130 0.390 -1.408 -0.746 RESID 916 (G): 2.206 ----- 1.043 -0.366 ----- 0.075 RESID 917 (I): -1.946 1.579 3.262 1.605 1.145 1.317 RESID 918 (F): -3.856 ----- -1.913 0.632 -1.989 0.978 RESID 919 (P): ----- -0.388 1.160 -1.004 -0.742 ----- RESID 920 (I): 2.079 -0.127 -0.981 -0.061 1.736 -0.160 RESID 921 (T): -10.189 0.265 -0.073 -3.919 0.314 -0.898 RESID 922 (Y): 0.810 -0.428 1.571 3.866 0.610 -0.019 RESID 923 (V): -10.993 0.766 -1.568 -2.137 0.473 0.799 RESID 924 (D): -4.877 0.203 0.285 0.383 -0.456 -0.092 RESID 925 (V): -1.993 -0.285 -0.096 1.478 0.054 0.472 RESID 926 (I): 0.557 0.228 -0.725 -1.626 0.158 0.442 RESID 927 (K): 4.096 0.154 -0.008 0.528 0.383 0.576 RESID 928 (R): 3.948 -0.010 -0.880 1.183 0.384 0.206 RESID 929 (P): ----- -0.042 ----- -0.224 -0.643 ----- DATA CS_STAT_INFO N RMS: 3.650 ppm Count: 129 Average Difference: 0.017 +/- 3.664 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 147 Average Difference: 0.043 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 137 Average Difference: 0.008 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 138 Average Difference: 0.249 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 127 Average Difference: -0.050 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 129 Average Difference: -0.122 +/- 0.470 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.284 0.112 RESID 790 (M): CA 55.378 55.378 56.997 -1.619 RESID 790 (M): CB 32.960 32.960 32.408 0.551 RESID 791 (S): N 118.373 118.373 111.199 7.174 RESID 791 (S): HA 4.362 4.362 4.461 -0.099 RESID 791 (S): C 175.043 175.043 173.293 1.750 RESID 791 (S): CA 58.532 58.532 57.515 1.017 RESID 791 (S): CB 63.749 63.749 65.041 -1.292 RESID 791 (S): H 8.657 8.657 7.862 0.795 RESID 792 (G): N 111.254 111.254 108.004 3.250 RESID 792 (G): C 174.362 174.362 173.153 1.209 RESID 792 (G): CA 45.539 45.539 45.148 0.391 RESID 792 (G): H 8.560 8.560 8.078 0.482 RESID 793 (S): N 115.369 115.369 115.745 -0.376 RESID 793 (S): HA 4.409 4.409 4.455 -0.046 RESID 793 (S): C 174.396 174.396 174.245 0.151 RESID 793 (S): CA 58.485 58.485 58.478 0.007 RESID 793 (S): CB 63.845 63.845 63.969 -0.124 RESID 793 (S): H 8.102 8.102 8.038 0.064 RESID 794 (E): N 122.660 122.660 126.342 -3.682 RESID 794 (E): HA 4.210 4.210 4.562 -0.352 RESID 794 (E): C 175.970 175.970 175.357 0.613 RESID 794 (E): CA 56.849 56.849 55.991 0.858 RESID 794 (E): CB 30.261 30.261 31.823 -1.562 RESID 794 (E): H 8.565 8.565 8.598 -0.033 RESID 795 (M): N 119.544 119.544 122.032 -2.488 RESID 795 (M): HA 4.653 4.653 4.820 -0.167 RESID 795 (M): C 175.590 175.590 177.011 -1.421 RESID 795 (M): CA 55.135 55.135 56.414 -1.280 RESID 795 (M): CB 32.378 32.378 33.588 -1.210 RESID 795 (M): H 8.156 8.156 8.554 -0.398 RESID 796 (R): N 122.177 122.177 121.122 1.055 RESID 796 (R): HA 4.911 4.911 5.069 -0.158 RESID 796 (R): C 173.378 173.378 174.126 -0.748 RESID 796 (R): CA 52.935 52.935 53.059 -0.124 RESID 796 (R): CB 32.172 32.172 32.280 -0.108 RESID 796 (R): H 8.358 8.358 8.505 -0.147 RESID 797 (P): HA 4.696 4.696 4.363 0.333 RESID 797 (P): C 175.805 175.805 175.304 0.501 RESID 797 (P): CA 62.157 62.157 62.400 -0.243 RESID 797 (P): CB 32.377 32.377 32.465 -0.088 RESID 798 (A): N 123.383 123.383 122.689 0.694 RESID 798 (A): HA 4.699 4.699 4.755 -0.056 RESID 798 (A): C 173.534 173.534 175.157 -1.623 RESID 798 (A): CA 50.823 50.823 50.263 0.560 RESID 798 (A): CB 23.723 23.723 23.146 0.577 RESID 798 (A): H 8.820 8.820 8.734 0.086 RESID 799 (R): N 118.968 118.968 121.213 -2.245 RESID 799 (R): HA 5.341 5.341 4.681 0.660 RESID 799 (R): C 176.215 176.215 174.602 1.613 RESID 799 (R): CA 53.122 53.122 54.390 -1.268 RESID 799 (R): CB 34.439 34.439 34.011 0.428 RESID 799 (R): H 8.803 8.803 8.013 0.790 RESID 800 (A): N 128.073 128.073 129.818 -1.745 RESID 800 (A): HA 4.537 4.537 4.720 -0.183 RESID 800 (A): C 178.146 178.146 176.968 1.178 RESID 800 (A): CA 52.208 52.208 51.117 1.091 RESID 800 (A): CB 18.654 18.654 19.768 -1.114 RESID 800 (A): H 9.037 9.037 8.533 0.504 RESID 801 (K): N 127.334 127.334 125.158 2.176 RESID 801 (K): HA 3.758 3.758 3.891 -0.133 RESID 801 (K): C 174.213 174.213 175.993 -1.780 RESID 801 (K): CA 57.344 57.344 58.540 -1.196 RESID 801 (K): CB 33.647 33.647 32.958 0.689 RESID 801 (K): H 9.291 9.291 8.323 0.968 RESID 802 (F): N 111.696 111.696 116.084 -4.388 RESID 802 (F): HA 4.741 4.741 4.685 0.056 RESID 802 (F): C 173.408 173.408 174.398 -0.990 RESID 802 (F): CA 53.369 53.369 56.061 -2.692 RESID 802 (F): CB 43.242 43.242 42.594 0.648 RESID 802 (F): H 7.069 7.069 7.618 -0.549 RESID 803 (D): N 117.498 117.498 120.276 -2.778 RESID 803 (D): HA 4.524 4.524 4.858 -0.334 RESID 803 (D): C 175.782 175.782 174.946 0.836 RESID 803 (D): CA 54.726 54.726 53.468 1.258 RESID 803 (D): CB 41.154 41.154 41.001 0.153 RESID 803 (D): H 8.339 8.339 8.683 -0.344 RESID 804 (F): N 123.264 123.264 122.999 0.265 RESID 804 (F): HA 4.992 4.992 4.875 0.117 RESID 804 (F): C 173.750 173.750 173.672 0.078 RESID 804 (F): CA 56.221 56.221 56.577 -0.356 RESID 804 (F): CB 42.132 42.132 43.402 -1.270 RESID 804 (F): H 9.223 9.223 9.172 0.051 RESID 805 (K): N 129.548 129.548 126.089 3.459 RESID 805 (K): HA 4.121 4.121 4.310 -0.189 RESID 805 (K): C 174.042 174.042 174.055 -0.013 RESID 805 (K): CA 54.368 54.368 54.228 0.140 RESID 805 (K): CB 31.781 31.781 33.569 -1.788 RESID 805 (K): H 8.125 8.125 7.944 0.181 RESID 806 (A): N 127.231 127.231 124.865 2.366 RESID 806 (A): HA 3.882 3.882 4.085 -0.203 RESID 806 (A): C 178.066 178.066 177.013 1.053 RESID 806 (A): CA 51.598 51.598 52.118 -0.520 RESID 806 (A): CB 20.505 20.505 18.864 1.641 RESID 806 (A): H 7.291 7.291 8.245 -0.954 RESID 807 (Q): N 121.482 121.482 123.160 -1.678 RESID 807 (Q): HA 4.326 4.326 4.041 0.285 RESID 807 (Q): C 175.927 175.927 175.257 0.670 RESID 807 (Q): CA 56.206 56.206 57.958 -1.752 RESID 807 (Q): CB 30.942 30.942 29.178 1.764 RESID 807 (Q): H 9.375 9.375 8.880 0.495 RESID 808 (T): N 108.842 108.842 106.959 1.883 RESID 808 (T): HA 4.661 4.661 4.429 0.232 RESID 808 (T): C 175.262 175.262 174.922 0.340 RESID 808 (T): CA 59.313 59.313 59.799 -0.486 RESID 808 (T): CB 71.810 71.810 71.632 0.178 RESID 808 (T): H 7.472 7.472 7.425 0.047 RESID 809 (L): N 119.518 119.518 116.772 2.746 RESID 809 (L): HA 4.200 4.200 4.086 0.114 RESID 809 (L): C 177.895 177.895 177.123 0.772 RESID 809 (L): CA 57.087 57.087 57.325 -0.238 RESID 809 (L): CB 41.901 41.901 41.468 0.433 RESID 809 (L): H 8.387 8.387 8.451 -0.064 RESID 810 (K): N 115.587 115.587 115.789 -0.202 RESID 810 (K): HA 4.230 4.230 4.037 0.193 RESID 810 (K): C 177.172 177.172 177.015 0.157 RESID 810 (K): CA 56.807 56.807 57.759 -0.952 RESID 810 (K): CB 33.059 33.059 32.345 0.714 RESID 810 (K): H 7.707 7.707 7.994 -0.287 RESID 811 (E): N 119.522 119.522 117.189 2.333 RESID 811 (E): HA 4.699 4.699 4.133 0.566 RESID 811 (E): C 174.240 174.240 175.111 -0.871 RESID 811 (E): CA 55.419 55.419 55.515 -0.096 RESID 811 (E): CB 32.354 32.354 30.336 2.018 RESID 811 (E): H 7.244 7.244 7.647 -0.403 RESID 812 (L): N 126.910 126.910 120.390 6.520 RESID 812 (L): C 172.269 172.269 174.605 -2.336 RESID 812 (L): CA 50.511 50.511 51.362 -0.851 RESID 812 (L): CB 45.092 45.092 45.595 -0.503 RESID 812 (L): H 9.168 9.168 7.782 1.386 RESID 813 (P): HA 4.437 4.437 4.813 -0.376 RESID 813 (P): C 176.755 176.755 175.405 1.350 RESID 813 (P): CA 62.546 62.546 62.642 -0.097 RESID 813 (P): CB 31.975 31.975 32.803 -0.828 RESID 814 (L): N 118.726 118.726 121.610 -2.884 RESID 814 (L): HA 4.646 4.646 4.862 -0.216 RESID 814 (L): C 176.452 176.452 175.727 0.725 RESID 814 (L): CA 53.391 53.391 53.214 0.177 RESID 814 (L): CB 46.896 46.896 46.208 0.688 RESID 814 (L): H 8.532 8.532 9.128 -0.596 RESID 815 (Q): N 123.473 123.473 121.521 1.952 RESID 815 (Q): HA 4.751 4.751 4.605 0.146 RESID 815 (Q): C 174.820 174.820 174.664 0.156 RESID 815 (Q): CA 53.336 53.336 53.881 -0.545 RESID 815 (Q): CB 31.094 31.094 31.850 -0.756 RESID 815 (Q): H 8.938 8.938 8.534 0.404 RESID 816 (K): N 122.982 122.982 125.553 -2.571 RESID 816 (K): HA 3.115 3.115 3.764 -0.649 RESID 816 (K): C 177.030 177.030 177.498 -0.468 RESID 816 (K): CA 58.676 58.676 58.213 0.463 RESID 816 (K): CB 32.242 32.242 31.966 0.276 RESID 816 (K): H 8.888 8.888 8.975 -0.087 RESID 817 (G): N 115.370 115.370 115.576 -0.206 RESID 817 (G): C 174.271 174.271 174.503 -0.232 RESID 817 (G): CA 44.661 44.661 44.506 0.155 RESID 817 (G): H 8.870 8.870 8.804 0.066 RESID 818 (D): N 123.102 123.102 122.158 0.944 RESID 818 (D): HA 4.329 4.329 4.598 -0.269 RESID 818 (D): C 175.076 175.076 175.741 -0.665 RESID 818 (D): CA 55.595 55.595 54.270 1.325 RESID 818 (D): CB 41.538 41.538 41.870 -0.332 RESID 818 (D): H 8.468 8.468 8.105 0.363 RESID 819 (I): N 121.053 121.053 123.189 -2.136 RESID 819 (I): HA 4.820 4.820 4.596 0.224 RESID 819 (I): C 175.630 175.630 175.719 -0.089 RESID 819 (I): CA 58.602 58.602 58.952 -0.350 RESID 819 (I): CB 36.541 36.541 37.656 -1.115 RESID 819 (I): H 8.286 8.286 8.091 0.195 RESID 820 (V): N 124.554 124.554 120.128 4.426 RESID 820 (V): HA 4.679 4.679 4.984 -0.305 RESID 820 (V): C 172.751 172.751 174.014 -1.263 RESID 820 (V): CA 57.861 57.861 59.346 -1.485 RESID 820 (V): CB 34.372 34.372 35.400 -1.028 RESID 820 (V): H 8.717 8.717 8.403 0.314 RESID 821 (Y): N 120.296 120.296 121.352 -1.056 RESID 821 (Y): HA 4.803 4.803 5.222 -0.419 RESID 821 (Y): C 175.760 175.760 176.191 -0.431 RESID 821 (Y): CA 56.838 56.838 56.200 0.638 RESID 821 (Y): CB 40.132 40.132 40.617 -0.485 RESID 821 (Y): H 8.360 8.360 8.899 -0.539 RESID 822 (I): N 123.440 123.440 124.301 -0.861 RESID 822 (I): HA 3.865 3.865 4.663 -0.798 RESID 822 (I): C 176.541 176.541 176.279 0.262 RESID 822 (I): CA 62.327 62.327 59.542 2.785 RESID 822 (I): CB 39.429 39.429 36.691 2.738 RESID 822 (I): H 8.991 8.991 8.653 0.338 RESID 823 (Y): N 127.197 127.197 126.545 0.652 RESID 823 (Y): HA 5.068 5.068 4.884 0.184 RESID 823 (Y): C 176.327 176.327 174.726 1.601 RESID 823 (Y): CA 56.331 56.331 56.659 -0.328 RESID 823 (Y): CB 38.285 38.285 40.984 -2.699 RESID 823 (Y): H 9.699 9.699 8.424 1.275 RESID 824 (K): N 113.691 113.691 120.028 -6.337 RESID 824 (K): HA 4.664 4.664 4.259 0.405 RESID 824 (K): C 174.044 174.044 173.611 0.433 RESID 824 (K): CA 55.301 55.301 55.959 -0.658 RESID 824 (K): CB 35.104 35.104 34.194 0.910 RESID 824 (K): H 7.904 7.904 7.308 0.596 RESID 825 (Q): N 122.998 122.998 124.965 -1.967 RESID 825 (Q): HA 4.614 4.614 4.411 0.203 RESID 825 (Q): C 175.372 175.372 174.892 0.480 RESID 825 (Q): CA 55.970 55.970 56.138 -0.168 RESID 825 (Q): CB 29.014 29.014 29.506 -0.492 RESID 825 (Q): H 9.091 9.091 8.734 0.357 RESID 826 (I): N 126.911 126.911 126.466 0.445 RESID 826 (I): HA 3.950 3.950 4.201 -0.251 RESID 826 (I): C 175.447 175.447 176.487 -1.040 RESID 826 (I): CA 62.062 62.062 62.237 -0.175 RESID 826 (I): CB 38.179 38.179 38.590 -0.411 RESID 826 (I): H 8.356 8.356 8.527 -0.171 RESID 827 (D): N 118.575 118.575 117.574 1.001 RESID 827 (D): HA 4.419 4.419 4.938 -0.519 RESID 827 (D): C 175.673 175.673 176.084 -0.411 RESID 827 (D): CA 53.255 53.255 53.019 0.236 RESID 827 (D): CB 40.120 40.120 42.995 -2.875 RESID 827 (D): H 7.952 7.952 8.069 -0.117 RESID 828 (Q): N 113.633 113.633 118.821 -5.188 RESID 828 (Q): HA 3.872 3.872 4.156 -0.284 RESID 828 (Q): C 175.745 175.745 176.624 -0.879 RESID 828 (Q): CA 58.261 58.261 58.736 -0.475 RESID 828 (Q): CB 28.498 28.498 28.988 -0.490 RESID 828 (Q): H 8.468 8.468 8.575 -0.107 RESID 829 (N): N 114.412 114.412 115.045 -0.633 RESID 829 (N): HA 4.742 4.742 4.666 0.076 RESID 829 (N): C 175.652 175.652 173.431 2.221 RESID 829 (N): CA 53.641 53.641 52.791 0.850 RESID 829 (N): CB 41.815 41.815 38.489 3.326 RESID 829 (N): H 8.799 8.799 8.335 0.464 RESID 830 (W): N 121.661 121.661 118.842 2.819 RESID 830 (W): HA 4.810 4.810 5.204 -0.394 RESID 830 (W): C 175.077 175.077 175.417 -0.340 RESID 830 (W): CA 57.290 57.290 56.374 0.916 RESID 830 (W): CB 32.570 32.570 32.900 -0.330 RESID 830 (W): H 8.033 8.033 7.124 0.909 RESID 831 (Y): N 120.163 120.163 117.563 2.600 RESID 831 (Y): HA 5.045 5.045 5.061 -0.016 RESID 831 (Y): C 173.672 173.672 172.704 0.968 RESID 831 (Y): CA 56.372 56.372 56.078 0.294 RESID 831 (Y): CB 42.726 42.726 41.470 1.256 RESID 831 (Y): H 8.721 8.721 9.129 -0.408 RESID 832 (E): N 117.935 117.935 120.436 -2.501 RESID 832 (E): HA 4.937 4.937 5.085 -0.148 RESID 832 (E): C 176.121 176.121 175.035 1.086 RESID 832 (E): CA 54.404 54.404 54.414 -0.010 RESID 832 (E): CB 33.955 33.955 34.010 -0.055 RESID 832 (E): H 8.696 8.696 8.298 0.398 RESID 833 (G): N 115.171 115.171 111.112 4.059 RESID 833 (G): C 168.962 168.962 172.225 -3.263 RESID 833 (G): CA 46.623 46.623 45.441 1.182 RESID 833 (G): H 9.063 9.063 8.230 0.833 RESID 834 (E): N 117.849 117.849 120.287 -2.438 RESID 834 (E): HA 5.689 5.689 5.461 0.228 RESID 834 (E): C 175.077 175.077 175.150 -0.073 RESID 834 (E): CA 53.966 53.966 54.794 -0.828 RESID 834 (E): CB 35.044 35.044 33.373 1.671 RESID 834 (E): H 8.708 8.708 9.280 -0.572 RESID 835 (H): N 120.973 120.973 126.200 -5.227 RESID 835 (H): HA 4.834 4.834 5.105 -0.271 RESID 835 (H): C 174.509 174.509 174.563 -0.054 RESID 835 (H): CA 56.249 56.249 56.766 -0.517 RESID 835 (H): CB 33.211 33.211 32.613 0.598 RESID 835 (H): H 8.799 8.799 9.405 -0.606 RESID 836 (H): N 125.728 125.728 126.361 -0.633 RESID 836 (H): HA 4.166 4.166 4.014 0.152 RESID 836 (H): C 175.012 175.012 174.671 0.341 RESID 836 (H): CA 55.689 55.689 57.076 -1.387 RESID 836 (H): CB 27.994 27.994 29.291 -1.298 RESID 836 (H): H 9.163 9.163 9.183 -0.020 RESID 837 (G): N 104.909 104.909 103.800 1.109 RESID 837 (G): C 173.235 173.235 174.267 -1.032 RESID 837 (G): CA 45.654 45.654 45.380 0.274 RESID 837 (G): H 9.070 9.070 8.762 0.308 RESID 838 (R): N 122.925 122.925 119.723 3.202 RESID 838 (R): HA 4.593 4.593 4.819 -0.226 RESID 838 (R): C 173.682 173.682 174.639 -0.957 RESID 838 (R): CA 54.881 54.881 54.368 0.513 RESID 838 (R): CB 32.058 32.058 33.779 -1.721 RESID 838 (R): H 7.814 7.814 7.902 -0.088 RESID 839 (V): N 123.572 123.572 120.462 3.110 RESID 839 (V): HA 5.134 5.134 5.305 -0.171 RESID 839 (V): C 177.296 177.296 175.138 2.158 RESID 839 (V): CA 60.200 60.200 60.910 -0.710 RESID 839 (V): CB 33.994 33.994 34.705 -0.711 RESID 839 (V): H 8.360 8.360 8.317 0.043 RESID 840 (G): N 114.006 114.006 112.515 1.491 RESID 840 (G): C 171.246 171.246 171.538 -0.292 RESID 840 (G): CA 45.896 45.896 43.371 2.525 RESID 840 (G): H 8.951 8.951 7.994 0.957 RESID 841 (I): N 112.496 112.496 115.587 -3.091 RESID 841 (I): HA 5.881 5.881 4.647 1.234 RESID 841 (I): C 176.120 176.120 172.970 3.150 RESID 841 (I): CA 59.367 59.367 58.563 0.804 RESID 841 (I): CB 40.917 40.917 41.858 -0.941 RESID 841 (I): H 8.434 8.434 7.639 0.795 RESID 842 (F): N 116.289 116.289 115.958 0.331 RESID 842 (F): HA 4.971 4.971 4.703 0.268 RESID 842 (F): C 171.777 171.777 172.503 -0.726 RESID 842 (F): CA 54.265 54.265 54.380 -0.115 RESID 842 (F): CB 37.515 37.515 39.170 -1.655 RESID 842 (F): H 8.408 8.408 8.262 0.146 RESID 843 (P): HA 3.934 3.934 5.182 -1.248 RESID 843 (P): C 178.228 178.228 178.608 -0.380 RESID 843 (P): CA 61.613 61.613 62.491 -0.878 RESID 843 (P): CB 31.395 31.395 31.970 -0.575 RESID 844 (R): N 122.291 122.291 124.952 -2.661 RESID 844 (R): HA 3.944 3.944 4.005 -0.061 RESID 844 (R): C 178.171 178.171 177.866 0.305 RESID 844 (R): CA 58.618 58.618 59.583 -0.965 RESID 844 (R): CB 30.297 30.297 29.423 0.874 RESID 844 (R): H 7.906 7.906 8.422 -0.516 RESID 845 (T): N 105.068 105.068 110.598 -5.530 RESID 845 (T): HA 4.159 4.159 4.112 0.047 RESID 845 (T): C 175.363 175.363 174.998 0.365 RESID 845 (T): CA 63.035 63.035 64.730 -1.695 RESID 845 (T): CB 69.022 69.022 68.547 0.475 RESID 845 (T): H 7.907 7.907 8.260 -0.353 RESID 846 (Y): N 118.977 118.977 119.352 -0.375 RESID 846 (Y): HA 4.535 4.535 4.709 -0.174 RESID 846 (Y): C 174.917 174.917 174.369 0.548 RESID 846 (Y): CA 58.751 58.751 59.233 -0.482 RESID 846 (Y): CB 38.055 38.055 40.092 -2.037 RESID 846 (Y): H 7.611 7.611 8.025 -0.414 RESID 847 (I): N 113.230 113.230 112.684 0.546 RESID 847 (I): HA 5.099 5.099 5.003 0.096 RESID 847 (I): C 174.141 174.141 174.080 0.061 RESID 847 (I): CA 57.454 57.454 58.429 -0.975 RESID 847 (I): CB 42.191 42.191 42.019 0.172 RESID 847 (I): H 7.390 7.390 7.400 -0.010 RESID 848 (E): N 121.909 121.909 117.974 3.935 RESID 848 (E): HA 4.548 4.548 4.534 0.014 RESID 848 (E): C 175.193 175.193 175.219 -0.026 RESID 848 (E): CA 53.664 53.664 54.468 -0.804 RESID 848 (E): CB 32.624 32.624 32.888 -0.264 RESID 848 (E): H 8.786 8.786 8.469 0.317 RESID 849 (L): N 126.431 126.431 124.190 2.241 RESID 849 (L): HA 4.091 4.091 4.411 -0.320 RESID 849 (L): C 177.019 177.019 175.911 1.108 RESID 849 (L): CA 55.667 55.667 53.726 1.941 RESID 849 (L): CB 41.542 41.542 42.348 -0.806 RESID 849 (L): H 8.730 8.730 8.435 0.295 RESID 850 (L): N 123.942 123.942 124.414 -0.472 RESID 850 (L): HA 4.562 4.562 4.067 0.495 RESID 850 (L): C 174.453 174.453 174.173 0.280 RESID 850 (L): CA 52.805 52.805 54.535 -1.730 RESID 850 (L): CB 40.963 40.963 40.878 0.085 RESID 850 (L): H 7.846 7.846 8.421 -0.575 RESID 852 (P): HA 4.329 4.329 4.350 -0.021 RESID 852 (P): C 176.580 176.580 176.667 -0.087 RESID 852 (P): CA 62.903 62.903 63.692 -0.789 RESID 852 (P): CB 31.765 31.765 32.068 -0.303 RESID 853 (A): N 124.102 124.102 126.753 -2.651 RESID 853 (A): HA 4.240 4.240 4.379 -0.139 RESID 853 (A): C 177.767 177.767 177.281 0.486 RESID 853 (A): CA 52.258 52.258 51.934 0.323 RESID 853 (A): CB 19.516 19.516 18.837 0.679 RESID 853 (A): H 8.354 8.354 8.079 0.275 RESID 854 (E): N 120.540 120.540 120.955 -0.415 RESID 854 (E): HA 4.203 4.203 4.235 -0.032 RESID 854 (E): C 176.402 176.402 175.650 0.752 RESID 854 (E): CA 56.380 56.380 56.785 -0.405 RESID 854 (E): CB 30.432 30.432 30.064 0.368 RESID 854 (E): H 8.348 8.348 7.940 0.408 RESID 855 (K): N 122.717 122.717 123.683 -0.966 RESID 855 (K): HA 4.215 4.215 4.530 -0.315 RESID 855 (K): C 176.078 176.078 176.257 -0.179 RESID 855 (K): CA 56.018 56.018 55.234 0.784 RESID 855 (K): CB 33.187 33.187 34.112 -0.925 RESID 855 (K): H 8.305 8.305 8.284 0.021 RESID 856 (A): N 125.584 125.584 124.800 0.784 RESID 856 (A): HA 4.241 4.241 4.137 0.104 RESID 856 (A): C 177.276 177.276 177.848 -0.572 RESID 856 (A): CA 52.046 52.046 53.731 -1.685 RESID 856 (A): CB 19.294 19.294 18.919 0.375 RESID 856 (A): H 8.219 8.219 8.338 -0.119 RESID 857 (Q): N 121.223 121.223 118.509 2.714 RESID 857 (Q): C 173.964 173.964 173.452 0.512 RESID 857 (Q): CA 53.490 53.490 53.063 0.427 RESID 857 (Q): CB 29.040 29.040 29.087 -0.047 RESID 857 (Q): H 8.333 8.333 8.026 0.307 RESID 858 (P): HA 4.338 4.338 4.503 -0.165 RESID 858 (P): C 176.696 176.696 176.307 0.389 RESID 858 (P): CA 62.910 62.910 62.592 0.318 RESID 858 (P): CB 32.075 32.075 32.592 -0.517 RESID 859 (K): N 121.891 121.891 122.233 -0.342 RESID 859 (K): HA 4.190 4.190 4.124 0.066 RESID 859 (K): C 176.382 176.382 176.258 0.124 RESID 859 (K): CA 56.130 56.130 56.434 -0.304 RESID 859 (K): CB 33.070 33.070 32.826 0.244 RESID 859 (K): H 8.355 8.355 8.361 -0.006 RESID 860 (K): N 123.002 123.002 125.244 -2.242 RESID 860 (K): HA 4.245 4.245 4.163 0.082 RESID 860 (K): C 176.131 176.131 176.544 -0.413 RESID 860 (K): CA 55.852 55.852 56.891 -1.039 RESID 860 (K): CB 33.148 33.148 32.489 0.659 RESID 860 (K): H 8.267 8.267 8.358 -0.091 RESID 861 (L): N 124.576 124.576 123.230 1.346 RESID 861 (L): HA 4.356 4.356 4.081 0.275 RESID 861 (L): C 177.069 177.069 175.219 1.850 RESID 861 (L): CA 54.795 54.795 55.489 -0.694 RESID 861 (L): CB 42.350 42.350 42.247 0.103 RESID 861 (L): H 8.316 8.316 8.384 -0.068 RESID 862 (T): N 117.878 117.878 116.124 1.754 RESID 862 (T): HA 4.729 4.729 4.766 -0.037 RESID 862 (T): C 172.639 172.639 172.582 0.057 RESID 862 (T): CA 59.644 59.644 59.014 0.630 RESID 862 (T): CB 69.476 69.476 70.021 -0.545 RESID 862 (T): H 8.162 8.162 7.789 0.373 RESID 863 (P): HA 4.368 4.368 4.451 -0.083 RESID 863 (P): C 176.753 176.753 176.993 -0.240 RESID 863 (P): CA 63.192 63.192 62.889 0.303 RESID 863 (P): CB 32.058 32.058 32.250 -0.192 RESID 864 (V): N 120.359 120.359 122.128 -1.769 RESID 864 (V): HA 3.985 3.985 3.834 0.151 RESID 864 (V): C 175.964 175.964 176.614 -0.650 RESID 864 (V): CA 62.342 62.342 63.793 -1.451 RESID 864 (V): CB 32.521 32.521 31.954 0.567 RESID 864 (V): H 8.102 8.102 8.115 -0.013 RESID 865 (Q): N 124.642 124.642 119.302 5.340 RESID 865 (Q): HA 4.286 4.286 4.109 0.177 RESID 865 (Q): C 175.443 175.443 175.870 -0.427 RESID 865 (Q): CA 55.595 55.595 56.216 -0.621 RESID 865 (Q): CB 29.739 29.739 29.009 0.730 RESID 865 (Q): H 8.333 8.333 8.021 0.312 RESID 866 (V): N 123.436 123.436 123.019 0.417 RESID 866 (V): HA 3.969 3.969 4.112 -0.143 RESID 866 (V): C 175.685 175.685 176.121 -0.436 RESID 866 (V): CA 62.398 62.398 63.102 -0.704 RESID 866 (V): CB 32.832 32.832 32.401 0.431 RESID 866 (V): H 8.189 8.189 8.558 -0.369 RESID 867 (L): N 127.515 127.515 119.675 7.840 RESID 867 (L): HA 4.262 4.262 4.585 -0.323 RESID 867 (L): C 177.037 177.037 176.739 0.298 RESID 867 (L): CA 55.688 55.688 54.642 1.046 RESID 867 (L): CB 42.552 42.552 44.467 -1.915 RESID 867 (L): H 8.679 8.679 7.653 1.026 RESID 868 (E): N 120.794 120.794 124.110 -3.316 RESID 868 (E): HA 4.219 4.219 3.978 0.241 RESID 868 (E): C 175.353 175.353 175.789 -0.436 RESID 868 (E): CA 55.753 55.753 58.204 -2.451 RESID 868 (E): CB 31.419 31.419 29.812 1.607 RESID 868 (E): H 8.272 8.272 8.753 -0.481 RESID 869 (Y): N 121.165 121.165 116.751 4.414 RESID 869 (Y): HA 4.700 4.700 4.629 0.071 RESID 869 (Y): C 176.824 176.824 176.015 0.809 RESID 869 (Y): CA 56.809 56.809 57.130 -0.321 RESID 869 (Y): CB 38.650 38.650 41.151 -2.501 RESID 869 (Y): H 8.003 8.003 7.661 0.342 RESID 870 (G): N 104.958 104.958 109.541 -4.583 RESID 870 (G): C 173.846 173.846 173.487 0.359 RESID 870 (G): CA 44.219 44.219 44.267 -0.048 RESID 870 (G): H 8.590 8.590 8.514 0.076 RESID 871 (E): N 122.341 122.341 119.948 2.393 RESID 871 (E): HA 5.222 5.222 5.367 -0.145 RESID 871 (E): C 173.827 173.827 174.787 -0.960 RESID 871 (E): CA 55.859 55.859 55.118 0.741 RESID 871 (E): CB 34.934 34.934 34.005 0.929 RESID 871 (E): H 9.246 9.246 7.926 1.320 RESID 872 (A): N 126.709 126.709 124.254 2.455 RESID 872 (A): HA 5.104 5.104 5.321 -0.217 RESID 872 (A): C 174.022 174.022 174.829 -0.807 RESID 872 (A): CA 50.135 50.135 50.919 -0.784 RESID 872 (A): CB 24.498 24.498 22.880 1.618 RESID 872 (A): H 9.266 9.266 8.973 0.293 RESID 873 (I): N 118.554 118.554 120.749 -2.195 RESID 873 (I): HA 4.614 4.614 4.971 -0.357 RESID 873 (I): C 176.132 176.132 175.226 0.906 RESID 873 (I): CA 58.788 58.788 59.330 -0.542 RESID 873 (I): CB 40.630 40.630 42.496 -1.866 RESID 873 (I): H 8.522 8.522 8.400 0.122 RESID 874 (A): N 129.739 129.739 130.434 -0.695 RESID 874 (A): HA 4.037 4.037 4.173 -0.136 RESID 874 (A): C 178.259 178.259 177.212 1.047 RESID 874 (A): CA 53.337 53.337 52.784 0.553 RESID 874 (A): CB 21.278 21.278 19.285 1.993 RESID 874 (A): H 8.608 8.608 8.158 0.450 RESID 875 (K): N 127.308 127.308 122.427 4.881 RESID 875 (K): HA 4.024 4.024 4.038 -0.014 RESID 875 (K): C 174.098 174.098 175.831 -1.733 RESID 875 (K): CA 57.099 57.099 57.674 -0.575 RESID 875 (K): CB 33.984 33.984 33.091 0.893 RESID 875 (K): H 9.298 9.298 8.353 0.945 RESID 876 (F): N 113.423 113.423 116.734 -3.311 RESID 876 (F): HA 4.911 4.911 4.542 0.369 RESID 876 (F): C 174.050 174.050 174.642 -0.592 RESID 876 (F): CA 53.845 53.845 56.909 -3.064 RESID 876 (F): CB 43.742 43.742 41.971 1.771 RESID 876 (F): H 7.328 7.328 7.429 -0.101 RESID 877 (N): N 116.437 116.437 120.517 -4.080 RESID 877 (N): HA 4.789 4.789 4.631 0.158 RESID 877 (N): C 174.454 174.454 174.103 0.351 RESID 877 (N): CA 53.535 53.535 53.923 -0.388 RESID 877 (N): CB 38.207 38.207 39.157 -0.950 RESID 877 (N): H 8.666 8.666 8.552 0.114 RESID 878 (F): N 123.179 123.179 122.608 0.571 RESID 878 (F): HA 4.665 4.665 4.647 0.018 RESID 878 (F): C 173.027 173.027 173.161 -0.134 RESID 878 (F): CA 56.104 56.104 57.289 -1.185 RESID 878 (F): CB 42.086 42.086 42.391 -0.305 RESID 878 (F): H 8.433 8.433 8.752 -0.319 RESID 879 (N): N 127.113 127.113 125.077 2.036 RESID 879 (N): HA 4.562 4.562 4.889 -0.327 RESID 879 (N): C 173.174 173.174 174.580 -1.406 RESID 879 (N): CA 50.930 50.930 52.332 -1.402 RESID 879 (N): CB 39.387 39.387 39.555 -0.168 RESID 879 (N): H 8.000 8.000 7.980 0.020 RESID 880 (G): N 110.949 110.949 108.861 2.088 RESID 880 (G): C 173.383 173.383 173.931 -0.548 RESID 880 (G): CA 45.658 45.658 45.083 0.575 RESID 880 (G): H 7.997 7.997 8.395 -0.398 RESID 881 (D): N 122.408 122.408 117.570 4.838 RESID 881 (D): HA 4.633 4.633 4.823 -0.190 RESID 881 (D): C 176.286 176.286 175.678 0.608 RESID 881 (D): CA 55.196 55.196 54.364 0.832 RESID 881 (D): CB 43.140 43.140 41.980 1.160 RESID 881 (D): H 8.796 8.796 8.729 0.067 RESID 882 (T): N 108.354 108.354 112.102 -3.748 RESID 882 (T): HA 4.583 4.583 4.713 -0.130 RESID 882 (T): C 175.948 175.948 175.833 0.115 RESID 882 (T): CA 60.352 60.352 59.724 0.628 RESID 882 (T): CB 71.649 71.649 71.273 0.376 RESID 882 (T): H 7.541 7.541 7.553 -0.012 RESID 883 (Q): N 118.622 118.622 121.953 -3.331 RESID 883 (Q): HA 4.152 4.152 4.064 0.088 RESID 883 (Q): C 176.478 176.478 176.758 -0.280 RESID 883 (Q): CA 58.196 58.196 58.712 -0.516 RESID 883 (Q): CB 28.669 28.669 27.914 0.755 RESID 883 (Q): H 8.710 8.710 8.887 -0.177 RESID 884 (V): N 111.473 111.473 111.249 0.224 RESID 884 (V): HA 4.207 4.207 3.948 0.259 RESID 884 (V): C 176.430 176.430 175.371 1.059 RESID 884 (V): CA 62.293 62.293 63.928 -1.635 RESID 884 (V): CB 31.924 31.924 31.238 0.686 RESID 884 (V): H 7.260 7.260 7.956 -0.696 RESID 885 (E): N 121.794 121.794 119.230 2.564 RESID 885 (E): HA 4.908 4.908 4.702 0.206 RESID 885 (E): C 175.369 175.369 175.226 0.143 RESID 885 (E): CA 55.310 55.310 55.273 0.037 RESID 885 (E): CB 31.789 31.789 31.648 0.141 RESID 885 (E): H 7.455 7.455 7.687 -0.232 RESID 886 (M): N 125.473 125.473 122.996 2.477 RESID 886 (M): HA 4.534 4.534 4.875 -0.341 RESID 886 (M): C 172.841 172.841 175.598 -2.757 RESID 886 (M): CA 54.129 54.129 53.558 0.571 RESID 886 (M): CB 35.157 35.157 34.644 0.513 RESID 886 (M): H 8.996 8.996 8.808 0.188 RESID 887 (S): N 118.425 118.425 121.525 -3.100 RESID 887 (S): HA 4.402 4.402 4.608 -0.206 RESID 887 (S): C 174.667 174.667 173.607 1.060 RESID 887 (S): CA 58.612 58.612 58.080 0.532 RESID 887 (S): CB 64.186 64.186 64.334 -0.148 RESID 887 (S): H 7.888 7.888 8.579 -0.691 RESID 888 (F): N 116.363 116.363 115.089 1.274 RESID 888 (F): HA 4.514 4.514 4.954 -0.440 RESID 888 (F): C 174.756 174.756 173.299 1.457 RESID 888 (F): CA 56.536 56.536 56.748 -0.212 RESID 888 (F): CB 39.802 39.802 40.553 -0.751 RESID 888 (F): H 8.780 8.780 8.255 0.525 RESID 889 (R): N 121.944 121.944 119.633 2.311 RESID 889 (R): HA 4.972 4.972 4.639 0.333 RESID 889 (R): C 175.318 175.318 176.721 -1.403 RESID 889 (R): CA 53.298 53.298 54.324 -1.026 RESID 889 (R): CB 32.886 32.886 32.423 0.463 RESID 889 (R): H 10.187 10.187 9.189 0.998 RESID 890 (K): N 119.991 119.991 122.730 -2.739 RESID 890 (K): HA 3.248 3.248 4.161 -0.913 RESID 890 (K): C 176.504 176.504 176.283 0.221 RESID 890 (K): CA 58.396 58.396 57.399 0.997 RESID 890 (K): CB 32.829 32.829 30.738 2.091 RESID 890 (K): H 8.360 8.360 8.736 -0.376 RESID 891 (G): N 113.950 113.950 109.385 4.565 RESID 891 (G): C 174.298 174.298 173.859 0.439 RESID 891 (G): CA 44.668 44.668 45.182 -0.514 RESID 891 (G): H 8.673 8.673 8.621 0.052 RESID 892 (E): N 119.511 119.511 121.026 -1.515 RESID 892 (E): HA 4.116 4.116 4.517 -0.401 RESID 892 (E): C 174.618 174.618 175.831 -1.213 RESID 892 (E): CA 59.515 59.515 55.347 4.168 RESID 892 (E): CB 30.581 30.581 31.434 -0.853 RESID 892 (E): H 7.856 7.856 7.875 -0.019 RESID 893 (R): N 122.979 122.979 120.546 2.433 RESID 893 (R): HA 4.597 4.597 4.789 -0.192 RESID 893 (R): C 174.836 174.836 175.930 -1.094 RESID 893 (R): CA 55.528 55.528 55.996 -0.468 RESID 893 (R): CB 31.040 31.040 31.680 -0.640 RESID 893 (R): H 8.120 8.120 8.581 -0.461 RESID 894 (I): N 122.659 122.659 121.983 0.676 RESID 894 (I): HA 4.063 4.063 4.343 -0.280 RESID 894 (I): C 175.789 175.789 174.505 1.284 RESID 894 (I): CA 60.266 60.266 60.213 0.053 RESID 894 (I): CB 43.427 43.427 42.480 0.947 RESID 894 (I): H 8.586 8.586 9.062 -0.476 RESID 895 (T): N 124.709 124.709 121.818 2.891 RESID 895 (T): HA 4.441 4.441 5.029 -0.588 RESID 895 (T): C 174.124 174.124 174.531 -0.407 RESID 895 (T): CA 62.837 62.837 61.001 1.836 RESID 895 (T): CB 69.246 69.246 69.379 -0.133 RESID 895 (T): H 9.078 9.078 8.926 0.152 RESID 896 (L): N 122.648 122.648 127.867 -5.219 RESID 896 (L): HA 4.389 4.389 4.429 -0.040 RESID 896 (L): C 174.836 174.836 176.529 -1.693 RESID 896 (L): H 8.583 8.583 8.181 0.402 RESID 897 (L): N 124.502 124.502 124.529 -0.027 RESID 897 (L): HA 4.332 4.332 4.622 -0.290 RESID 897 (L): C 176.645 176.645 177.390 -0.745 RESID 897 (L): CA 56.226 56.226 55.830 0.396 RESID 897 (L): CB 42.331 42.331 43.289 -0.958 RESID 897 (L): H 8.984 8.984 8.523 0.461 RESID 898 (R): N 108.422 108.422 115.798 -7.376 RESID 898 (R): HA 4.442 4.442 4.652 -0.210 RESID 898 (R): C 173.645 173.645 173.848 -0.203 RESID 898 (R): CA 55.241 55.241 54.986 0.255 RESID 898 (R): CB 31.609 31.609 32.156 -0.547 RESID 898 (R): H 7.413 7.413 7.717 -0.304 RESID 899 (Q): N 124.503 124.503 121.837 2.666 RESID 899 (Q): HA 4.192 4.192 4.606 -0.414 RESID 899 (Q): C 175.142 175.142 175.160 -0.018 RESID 899 (Q): CA 56.296 56.296 55.371 0.925 RESID 899 (Q): CB 28.489 28.489 29.809 -1.320 RESID 899 (Q): H 9.301 9.301 8.685 0.616 RESID 900 (V): N 129.109 129.109 126.505 2.604 RESID 900 (V): HA 3.666 3.666 4.195 -0.529 RESID 900 (V): C 175.298 175.298 175.358 -0.060 RESID 900 (V): CA 64.773 64.773 63.363 1.410 RESID 900 (V): CB 32.821 32.821 32.779 0.042 RESID 900 (V): H 8.475 8.475 8.641 -0.166 RESID 901 (D): N 118.573 118.573 118.300 0.273 RESID 901 (D): HA 4.396 4.396 4.795 -0.399 RESID 901 (D): C 175.386 175.386 174.896 0.490 RESID 901 (D): CA 53.300 53.300 53.357 -0.057 RESID 901 (D): CB 40.163 40.163 43.339 -3.176 RESID 901 (D): H 8.038 8.038 7.971 0.067 RESID 902 (E): N 114.492 114.492 118.778 -4.286 RESID 902 (E): HA 3.832 3.832 4.191 -0.359 RESID 902 (E): C 175.973 175.973 176.815 -0.842 RESID 902 (E): CA 59.095 59.095 58.570 0.525 RESID 902 (E): CB 29.507 29.507 29.767 -0.260 RESID 902 (E): H 8.784 8.784 8.698 0.086 RESID 903 (N): N 113.835 113.835 113.791 0.044 RESID 903 (N): HA 4.864 4.864 4.733 0.131 RESID 903 (N): C 175.238 175.238 173.784 1.454 RESID 903 (N): CA 53.800 53.800 52.257 1.543 RESID 903 (N): CB 42.210 42.210 39.738 2.472 RESID 903 (N): H 8.763 8.763 8.037 0.726 RESID 904 (W): N 121.517 121.517 118.852 2.665 RESID 904 (W): HA 4.950 4.950 5.177 -0.227 RESID 904 (W): C 175.223 175.223 174.746 0.477 RESID 904 (W): CA 57.179 57.179 56.638 0.541 RESID 904 (W): CB 31.286 31.286 33.464 -2.178 RESID 904 (W): H 8.141 8.141 7.385 0.756 RESID 905 (Y): N 121.365 121.365 116.292 5.073 RESID 905 (Y): HA 4.916 4.916 5.068 -0.152 RESID 905 (Y): C 173.702 173.702 172.649 1.053 RESID 905 (Y): CA 56.460 56.460 56.434 0.027 RESID 905 (Y): CB 43.401 43.401 41.425 1.976 RESID 905 (Y): H 8.550 8.550 8.418 0.132 RESID 906 (E): N 117.356 117.356 121.398 -4.042 RESID 906 (E): HA 4.885 4.885 4.349 0.536 RESID 906 (E): C 176.159 176.159 175.153 1.006 RESID 906 (E): CA 54.795 54.795 54.397 0.398 RESID 906 (E): CB 32.590 32.590 32.943 -0.353 RESID 906 (E): H 8.707 8.707 8.663 0.044 RESID 907 (G): N 114.506 114.506 111.758 2.748 RESID 907 (G): C 169.408 169.408 171.752 -2.344 RESID 907 (G): CA 45.734 45.734 45.027 0.707 RESID 907 (G): H 9.334 9.334 8.745 0.589 RESID 908 (R): N 114.660 114.660 117.767 -3.107 RESID 908 (R): HA 5.377 5.377 5.222 0.155 RESID 908 (R): C 173.981 173.981 175.020 -1.039 RESID 908 (R): CA 54.277 54.277 54.245 0.032 RESID 908 (R): CB 34.589 34.589 34.061 0.528 RESID 908 (R): H 8.694 8.694 8.876 -0.182 RESID 909 (I): N 124.579 124.579 122.519 2.060 RESID 909 (I): HA 4.919 4.919 4.442 0.477 RESID 909 (I): C 175.024 175.024 174.952 0.072 RESID 909 (I): CA 56.699 56.699 59.741 -3.042 RESID 909 (I): CB 35.387 35.387 38.100 -2.713 RESID 909 (I): H 7.757 7.757 8.127 -0.370 RESID 910 (P): HA 4.629 4.629 4.255 0.374 RESID 910 (P): C 176.353 176.353 177.889 -1.536 RESID 910 (P): CA 52.798 52.798 63.984 -11.186 RESID 910 (P): CB 30.408 30.408 31.767 -1.359 RESID 911 (G): N 118.118 118.118 111.739 6.379 RESID 911 (G): C 173.987 173.987 174.538 -0.551 RESID 911 (G): CA 45.332 45.332 45.197 0.135 RESID 911 (G): H 7.869 7.869 8.685 -0.816 RESID 912 (T): N 109.041 109.041 111.895 -2.854 RESID 912 (T): HA 4.469 4.469 3.866 0.603 RESID 912 (T): C 174.144 174.144 174.183 -0.039 RESID 912 (T): CA 60.194 60.194 63.088 -2.894 RESID 912 (T): CB 72.812 72.812 67.105 5.707 RESID 912 (T): H 7.743 7.743 8.056 -0.313 RESID 913 (S): N 126.292 126.292 117.793 8.499 RESID 913 (S): HA 4.671 4.671 4.211 0.460 RESID 913 (S): C 174.781 174.781 174.504 0.277 RESID 913 (S): CA 57.411 57.411 60.888 -3.477 RESID 913 (S): CB 63.258 63.258 63.813 -0.555 RESID 913 (S): H 7.896 7.896 8.150 -0.254 RESID 914 (R): N 124.284 124.284 118.022 6.262 RESID 914 (R): HA 4.253 4.253 4.569 -0.316 RESID 914 (R): C 174.712 174.712 173.817 0.895 RESID 914 (R): CA 56.960 56.960 56.095 0.865 RESID 914 (R): CB 30.694 30.694 32.162 -1.468 RESID 914 (R): H 8.631 8.631 7.973 0.658 RESID 915 (Q): N 124.297 124.297 125.171 -0.874 RESID 915 (Q): HA 5.381 5.381 4.981 0.400 RESID 915 (Q): C 174.377 174.377 174.377 0.000 RESID 915 (Q): CA 55.566 55.566 54.948 0.618 RESID 915 (Q): CB 31.006 31.006 31.469 -0.463 RESID 915 (Q): H 8.054 8.054 8.558 -0.504 RESID 916 (G): N 112.028 112.028 109.895 2.133 RESID 916 (G): C 172.185 172.185 171.273 0.912 RESID 916 (G): CA 45.247 45.247 45.218 0.029 RESID 916 (G): H 8.818 8.818 8.982 -0.164 RESID 917 (I): N 113.634 113.634 115.220 -1.586 RESID 917 (I): HA 6.028 6.028 4.326 1.702 RESID 917 (I): C 176.584 176.584 173.143 3.441 RESID 917 (I): CA 59.979 59.979 58.182 1.797 RESID 917 (I): CB 41.225 41.225 40.842 0.383 RESID 917 (I): H 8.714 8.714 7.493 1.221 RESID 918 (F): N 115.806 115.806 117.812 -2.006 RESID 918 (F): C 170.959 170.959 172.555 -1.596 RESID 918 (F): CA 55.619 55.619 55.521 0.098 RESID 918 (F): CB 38.622 38.622 39.050 -0.427 RESID 918 (F): H 8.573 8.573 7.245 1.328 RESID 919 (P): HA 4.100 4.100 4.333 -0.233 RESID 919 (P): C 178.655 178.655 177.905 0.750 RESID 919 (P): CA 60.998 60.998 62.298 -1.300 RESID 919 (P): CB 31.210 31.210 31.595 -0.385 RESID 920 (I): N 123.677 123.677 125.160 -1.483 RESID 920 (I): HA 3.691 3.691 3.862 -0.171 RESID 920 (I): C 176.798 176.798 177.955 -1.157 RESID 920 (I): CA 63.373 63.373 65.455 -2.082 RESID 920 (I): CB 38.851 38.851 37.819 1.032 RESID 920 (I): H 7.949 7.949 8.170 -0.221 RESID 921 (T): N 106.993 106.993 114.390 -7.397 RESID 921 (T): HA 4.294 4.294 4.140 0.154 RESID 921 (T): C 175.639 175.639 175.365 0.274 RESID 921 (T): CA 62.983 62.983 66.027 -3.044 RESID 921 (T): CB 69.104 69.104 68.468 0.636 RESID 921 (T): H 7.500 7.500 8.504 -1.004 RESID 922 (Y): N 118.600 118.600 119.022 -0.422 RESID 922 (Y): HA 4.640 4.640 4.879 -0.239 RESID 922 (Y): C 175.481 175.481 175.181 0.300 RESID 922 (Y): CA 59.448 59.448 57.309 2.139 RESID 922 (Y): CB 38.600 38.600 38.829 -0.229 RESID 922 (Y): H 7.836 7.836 7.751 0.085 RESID 923 (V): N 109.058 109.058 112.051 -2.993 RESID 923 (V): HA 4.959 4.959 4.753 0.206 RESID 923 (V): C 172.905 172.905 173.702 -0.797 RESID 923 (V): CA 58.490 58.490 59.172 -0.682 RESID 923 (V): CB 35.287 35.287 35.627 -0.340 RESID 923 (V): H 7.701 7.701 8.062 -0.361 RESID 924 (D): N 120.115 120.115 120.558 -0.443 RESID 924 (D): HA 4.934 4.934 4.901 0.033 RESID 924 (D): C 175.863 175.863 174.748 1.115 RESID 924 (D): CA 52.934 52.934 51.885 1.049 RESID 924 (D): CB 42.263 42.263 43.813 -1.550 RESID 924 (D): H 8.658 8.658 8.333 0.325 RESID 925 (V): N 125.090 125.090 126.257 -1.167 RESID 925 (V): HA 3.679 3.679 4.114 -0.435 RESID 925 (V): C 175.620 175.620 175.803 -0.183 RESID 925 (V): CA 64.215 64.215 61.547 2.668 RESID 925 (V): CB 31.721 31.721 32.017 -0.297 RESID 925 (V): H 8.911 8.911 8.393 0.518 RESID 926 (I): N 129.390 129.390 128.162 1.228 RESID 926 (I): HA 4.037 4.037 3.843 0.194 RESID 926 (I): C 175.683 175.683 176.347 -0.664 RESID 926 (I): CA 61.578 61.578 62.946 -1.367 RESID 926 (I): CB 38.547 38.547 38.364 0.183 RESID 926 (I): H 8.519 8.519 8.617 -0.098 RESID 927 (K): N 122.060 122.060 118.856 3.204 RESID 927 (K): HA 4.612 4.612 4.506 0.106 RESID 927 (K): C 175.204 175.204 174.981 0.223 RESID 927 (K): CA 55.597 55.597 55.163 0.434 RESID 927 (K): CB 35.633 35.633 34.941 0.692 RESID 927 (K): H 8.017 8.017 7.446 0.571 RESID 928 (R): N 126.441 126.441 124.781 1.660 RESID 928 (R): HA 4.427 4.427 4.357 0.070 RESID 928 (R): C 173.959 173.959 175.720 -1.761 RESID 928 (R): CA 55.488 55.488 55.184 0.304 RESID 928 (R): CB 29.713 29.713 29.584 0.129 RESID 928 (R): H 8.729 8.729 8.646 0.083 RESID 929 (P): HA 4.513 4.513 4.276 0.237 RESID 929 (P): CA 62.718 62.718 63.519 -0.801 RESID 929 (P): CB 31.616 31.616 32.063 -0.447 N HA C CA CB H RESID 791 (S): 7.174 -0.099 1.750 1.017 -1.292 0.795 RESID 792 (G): 3.250 ----- 1.209 0.391 ----- 0.482 RESID 793 (S): -0.376 -0.046 0.151 0.007 -0.124 0.064 RESID 794 (E): -3.682 -0.352 0.613 0.858 -1.562 -0.033 RESID 795 (M): -2.488 -0.167 -1.421 -1.280 -1.210 -0.398 RESID 796 (R): 1.055 -0.158 -0.748 -0.124 -0.108 -0.147 RESID 797 (P): ----- 0.333 0.501 -0.243 -0.088 ----- RESID 798 (A): 0.694 -0.056 -1.623 0.560 0.577 0.086 RESID 799 (R): -2.245 0.660 1.613 -1.268 0.428 0.790 RESID 800 (A): -1.745 -0.183 1.178 1.091 -1.114 0.504 RESID 801 (K): 2.176 -0.133 -1.780 -1.196 0.689 0.968 RESID 802 (F): -4.388 0.056 -0.990 -2.692 0.648 -0.549 RESID 803 (D): -2.778 -0.334 0.836 1.258 0.153 -0.344 RESID 804 (F): 0.265 0.117 0.078 -0.356 -1.270 0.051 RESID 805 (K): 3.459 -0.189 -0.013 0.140 -1.788 0.181 RESID 806 (A): 2.366 -0.203 1.053 -0.520 1.641 -0.954 RESID 807 (Q): -1.678 0.285 0.670 -1.752 1.764 0.495 RESID 808 (T): 1.883 0.232 0.340 -0.486 0.178 0.047 RESID 809 (L): 2.746 0.114 0.772 -0.238 0.433 -0.064 RESID 810 (K): -0.202 0.193 0.157 -0.952 0.714 -0.287 RESID 811 (E): 2.333 0.566 -0.871 -0.096 2.018 -0.403 RESID 812 (L): 6.520 ----- -2.336 -0.851 -0.503 1.386 RESID 813 (P): ----- -0.376 1.350 -0.097 -0.828 ----- RESID 814 (L): -2.884 -0.216 0.725 0.177 0.688 -0.596 RESID 815 (Q): 1.952 0.146 0.156 -0.545 -0.756 0.404 RESID 816 (K): -2.571 -0.649 -0.468 0.463 0.276 -0.087 RESID 817 (G): -0.206 ----- -0.232 0.155 ----- 0.066 RESID 818 (D): 0.944 -0.269 -0.665 1.325 -0.332 0.363 RESID 819 (I): -2.136 0.224 -0.089 -0.350 -1.115 0.195 RESID 820 (V): 4.426 -0.305 -1.263 -1.485 -1.028 0.314 RESID 821 (Y): -1.056 -0.419 -0.431 0.638 -0.485 -0.539 RESID 822 (I): -0.861 -0.798 0.262 2.785 2.738 0.338 RESID 823 (Y): 0.652 0.184 1.601 -0.328 -2.699 1.275 RESID 824 (K): -6.337 0.405 0.433 -0.658 0.910 0.596 RESID 825 (Q): -1.967 0.203 0.480 -0.168 -0.492 0.357 RESID 826 (I): 0.445 -0.251 -1.040 -0.175 -0.411 -0.171 RESID 827 (D): 1.001 -0.519 -0.411 0.236 -2.875 -0.117 RESID 828 (Q): -5.188 -0.284 -0.879 -0.475 -0.490 -0.107 RESID 829 (N): -0.633 0.076 2.221 0.850 3.326 0.464 RESID 830 (W): 2.819 -0.394 -0.340 0.916 -0.330 0.909 RESID 831 (Y): 2.600 -0.016 0.968 0.294 1.256 -0.408 RESID 832 (E): -2.501 -0.148 1.086 -0.010 -0.055 0.398 RESID 833 (G): 4.059 ----- -3.263 1.182 ----- 0.833 RESID 834 (E): -2.438 0.228 -0.073 -0.828 1.671 -0.572 RESID 835 (H): -5.227 -0.271 -0.054 -0.517 0.598 -0.606 RESID 836 (H): -0.633 0.152 0.341 -1.387 -1.298 -0.020 RESID 837 (G): 1.109 ----- -1.032 0.274 ----- 0.308 RESID 838 (R): 3.202 -0.226 -0.957 0.513 -1.721 -0.088 RESID 839 (V): 3.110 -0.171 2.158 -0.710 -0.711 0.043 RESID 840 (G): 1.491 ----- -0.292 2.525 ----- 0.957 RESID 841 (I): -3.091 1.234 3.150 0.804 -0.941 0.795 RESID 842 (F): 0.331 0.268 -0.726 -0.115 -1.655 0.146 RESID 843 (P): ----- -1.248 -0.380 -0.878 -0.575 ----- RESID 844 (R): -2.661 -0.061 0.305 -0.965 0.874 -0.516 RESID 845 (T): -5.530 0.047 0.365 -1.695 0.475 -0.353 RESID 846 (Y): -0.375 -0.174 0.548 -0.482 -2.037 -0.414 RESID 847 (I): 0.546 0.096 0.061 -0.975 0.172 -0.010 RESID 848 (E): 3.935 0.014 -0.026 -0.804 -0.264 0.317 RESID 849 (L): 2.241 -0.320 1.108 1.941 -0.806 0.295 RESID 850 (L): -0.472 0.495 0.280 -1.730 0.085 -0.575 RESID 852 (P): ----- -0.021 -0.087 -0.789 -0.303 ----- RESID 853 (A): -2.651 -0.139 0.486 0.323 0.679 0.275 RESID 854 (E): -0.415 -0.032 0.752 -0.405 0.368 0.408 RESID 855 (K): -0.966 -0.315 -0.179 0.784 -0.925 0.021 RESID 856 (A): 0.784 0.104 -0.572 -1.685 0.375 -0.119 RESID 857 (Q): 2.714 ----- 0.512 0.427 -0.047 0.307 RESID 858 (P): ----- -0.165 0.389 0.318 -0.517 ----- RESID 859 (K): -0.342 0.066 0.124 -0.304 0.244 -0.006 RESID 860 (K): -2.242 0.082 -0.413 -1.039 0.659 -0.091 RESID 861 (L): 1.346 0.275 1.850 -0.694 0.103 -0.068 RESID 862 (T): 1.754 -0.037 0.057 0.630 -0.545 0.373 RESID 863 (P): ----- -0.083 -0.240 0.303 -0.192 ----- RESID 864 (V): -1.769 0.151 -0.650 -1.451 0.567 -0.013 RESID 865 (Q): 5.340 0.177 -0.427 -0.621 0.730 0.312 RESID 866 (V): 0.417 -0.143 -0.436 -0.704 0.431 -0.369 RESID 867 (L): 7.840 -0.323 0.298 1.046 -1.915 1.026 RESID 868 (E): -3.316 0.241 -0.436 -2.451 1.607 -0.481 RESID 869 (Y): 4.414 0.071 0.809 -0.321 -2.501 0.342 RESID 870 (G): -4.583 ----- 0.359 -0.048 ----- 0.076 RESID 871 (E): 2.393 -0.145 -0.960 0.741 0.929 1.320 RESID 872 (A): 2.455 -0.217 -0.807 -0.784 1.618 0.293 RESID 873 (I): -2.195 -0.357 0.906 -0.542 -1.866 0.122 RESID 874 (A): -0.695 -0.136 1.047 0.553 1.993 0.450 RESID 875 (K): 4.881 -0.014 -1.733 -0.575 0.893 0.945 RESID 876 (F): -3.311 0.369 -0.592 -3.064 1.771 -0.101 RESID 877 (N): -4.080 0.158 0.351 -0.388 -0.950 0.114 RESID 878 (F): 0.571 0.018 -0.134 -1.185 -0.305 -0.319 RESID 879 (N): 2.036 -0.327 -1.406 -1.402 -0.168 0.020 RESID 880 (G): 2.088 ----- -0.548 0.575 ----- -0.398 RESID 881 (D): 4.838 -0.190 0.608 0.832 1.160 0.067 RESID 882 (T): -3.748 -0.130 0.115 0.628 0.376 -0.012 RESID 883 (Q): -3.331 0.088 -0.280 -0.516 0.755 -0.177 RESID 884 (V): 0.224 0.259 1.059 -1.635 0.686 -0.696 RESID 885 (E): 2.564 0.206 0.143 0.037 0.141 -0.232 RESID 886 (M): 2.477 -0.341 -2.757 0.571 0.513 0.188 RESID 887 (S): -3.100 -0.206 1.060 0.532 -0.148 -0.691 RESID 888 (F): 1.274 -0.440 1.457 -0.212 -0.751 0.525 RESID 889 (R): 2.311 0.333 -1.403 -1.026 0.463 0.998 RESID 890 (K): -2.739 -0.913 0.221 0.997 2.091 -0.376 RESID 891 (G): 4.565 ----- 0.439 -0.514 ----- 0.052 RESID 892 (E): -1.515 -0.401 -1.213 4.168 -0.853 -0.019 RESID 893 (R): 2.433 -0.192 -1.094 -0.468 -0.640 -0.461 RESID 894 (I): 0.676 -0.280 1.284 0.053 0.947 -0.476 RESID 895 (T): 2.891 -0.588 -0.407 1.836 -0.133 0.152 RESID 896 (L): -5.219 -0.040 -1.693 ----- ----- 0.402 RESID 897 (L): -0.027 -0.290 -0.745 0.396 -0.958 0.461 RESID 898 (R): -7.376 -0.210 -0.203 0.255 -0.547 -0.304 RESID 899 (Q): 2.666 -0.414 -0.018 0.925 -1.320 0.616 RESID 900 (V): 2.604 -0.529 -0.060 1.410 0.042 -0.166 RESID 901 (D): 0.273 -0.399 0.490 -0.057 -3.176 0.067 RESID 902 (E): -4.286 -0.359 -0.842 0.525 -0.260 0.086 RESID 903 (N): 0.044 0.131 1.454 1.543 2.472 0.726 RESID 904 (W): 2.665 -0.227 0.477 0.541 -2.178 0.756 RESID 905 (Y): 5.073 -0.152 1.053 0.027 1.976 0.132 RESID 906 (E): -4.042 0.536 1.006 0.398 -0.353 0.044 RESID 907 (G): 2.748 ----- -2.344 0.707 ----- 0.589 RESID 908 (R): -3.107 0.155 -1.039 0.032 0.528 -0.182 RESID 909 (I): 2.060 0.477 0.072 -3.042 -2.713 -0.370 RESID 910 (P): ----- 0.374 -1.536 -11.186 -1.359 ----- RESID 911 (G): 6.379 ----- -0.551 0.135 ----- -0.816 RESID 912 (T): -2.854 0.603 -0.039 -2.894 5.707 -0.313 RESID 913 (S): 8.499 0.460 0.277 -3.477 -0.555 -0.254 RESID 914 (R): 6.262 -0.316 0.895 0.865 -1.468 0.658 RESID 915 (Q): -0.874 0.400 0.000 0.618 -0.463 -0.504 RESID 916 (G): 2.133 ----- 0.912 0.029 ----- -0.164 RESID 917 (I): -1.586 1.702 3.441 1.797 0.383 1.221 RESID 918 (F): -2.006 ----- -1.596 0.098 -0.427 1.328 RESID 919 (P): ----- -0.233 0.750 -1.300 -0.385 ----- RESID 920 (I): -1.483 -0.171 -1.157 -2.082 1.032 -0.221 RESID 921 (T): -7.397 0.154 0.274 -3.044 0.636 -1.004 RESID 922 (Y): -0.422 -0.239 0.300 2.139 -0.229 0.085 RESID 923 (V): -2.993 0.206 -0.797 -0.682 -0.340 -0.361 RESID 924 (D): -0.443 0.033 1.115 1.049 -1.550 0.325 RESID 925 (V): -1.167 -0.435 -0.183 2.668 -0.297 0.518 RESID 926 (I): 1.228 0.194 -0.664 -1.367 0.183 -0.098 RESID 927 (K): 3.204 0.106 0.223 0.434 0.692 0.571 RESID 928 (R): 1.660 0.070 -1.761 0.304 0.129 0.083 RESID 929 (P): ----- 0.237 ----- -0.801 -0.447 ----- DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 129 Average Difference: -0.209 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 147 Average Difference: 0.057 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 137 Average Difference: -0.009 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 138 Average Difference: 0.211 +/- 1.521 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 127 Average Difference: 0.047 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 129 Average Difference: -0.109 +/- 0.496 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.150 0.246 RESID 790 (M): CA 55.378 55.378 55.733 -0.355 RESID 790 (M): CB 32.960 32.960 31.830 1.130 RESID 791 (S): N 118.373 118.373 116.949 1.424 RESID 791 (S): HA 4.362 4.362 4.331 0.031 RESID 791 (S): C 175.043 175.043 175.348 -0.305 RESID 791 (S): CA 58.532 58.532 59.897 -1.365 RESID 791 (S): CB 63.749 63.749 63.849 -0.100 RESID 791 (S): H 8.657 8.657 7.438 1.219 RESID 792 (G): N 111.254 111.254 114.277 -3.023 RESID 792 (G): C 174.362 174.362 173.869 0.493 RESID 792 (G): CA 45.539 45.539 44.597 0.942 RESID 792 (G): H 8.560 8.560 8.566 -0.006 RESID 793 (S): N 115.369 115.369 114.435 0.934 RESID 793 (S): HA 4.409 4.409 4.127 0.282 RESID 793 (S): C 174.396 174.396 173.930 0.466 RESID 793 (S): CA 58.485 58.485 59.118 -0.633 RESID 793 (S): CB 63.845 63.845 62.867 0.979 RESID 793 (S): H 8.102 8.102 8.478 -0.376 RESID 794 (E): N 122.660 122.660 120.063 2.597 RESID 794 (E): HA 4.210 4.210 4.195 0.015 RESID 794 (E): C 175.970 175.970 176.031 -0.061 RESID 794 (E): CA 56.849 56.849 57.393 -0.544 RESID 794 (E): CB 30.261 30.261 30.350 -0.089 RESID 794 (E): H 8.565 8.565 8.399 0.166 RESID 795 (M): N 119.544 119.544 119.630 -0.086 RESID 795 (M): HA 4.653 4.653 5.398 -0.745 RESID 795 (M): C 175.590 175.590 175.190 0.400 RESID 795 (M): CA 55.135 55.135 53.927 1.208 RESID 795 (M): CB 32.378 32.378 36.669 -4.290 RESID 795 (M): H 8.156 8.156 8.395 -0.239 RESID 796 (R): N 122.177 122.177 120.033 2.144 RESID 796 (R): HA 4.911 4.911 5.051 -0.140 RESID 796 (R): C 173.378 173.378 173.773 -0.395 RESID 796 (R): CA 52.935 52.935 52.784 0.151 RESID 796 (R): CB 32.172 32.172 33.331 -1.159 RESID 796 (R): H 8.358 8.358 8.581 -0.223 RESID 797 (P): HA 4.696 4.696 4.271 0.425 RESID 797 (P): C 175.805 175.805 175.278 0.527 RESID 797 (P): CA 62.157 62.157 62.258 -0.101 RESID 797 (P): CB 32.377 32.377 32.413 -0.037 RESID 798 (A): N 123.383 123.383 122.889 0.494 RESID 798 (A): HA 4.699 4.699 4.710 -0.011 RESID 798 (A): C 173.534 173.534 174.916 -1.382 RESID 798 (A): CA 50.823 50.823 50.480 0.343 RESID 798 (A): CB 23.723 23.723 23.192 0.531 RESID 798 (A): H 8.820 8.820 8.692 0.128 RESID 799 (R): N 118.968 118.968 121.478 -2.510 RESID 799 (R): HA 5.341 5.341 4.977 0.364 RESID 799 (R): C 176.215 176.215 175.083 1.132 RESID 799 (R): CA 53.122 53.122 54.040 -0.918 RESID 799 (R): CB 34.439 34.439 33.824 0.615 RESID 799 (R): H 8.803 8.803 8.038 0.765 RESID 800 (A): N 128.073 128.073 129.974 -1.901 RESID 800 (A): HA 4.537 4.537 4.408 0.129 RESID 800 (A): C 178.146 178.146 176.749 1.397 RESID 800 (A): CA 52.208 52.208 52.088 0.120 RESID 800 (A): CB 18.654 18.654 19.311 -0.657 RESID 800 (A): H 9.037 9.037 8.962 0.075 RESID 801 (K): N 127.334 127.334 127.117 0.217 RESID 801 (K): HA 3.758 3.758 3.865 -0.107 RESID 801 (K): C 174.213 174.213 175.960 -1.747 RESID 801 (K): CA 57.344 57.344 58.564 -1.220 RESID 801 (K): CB 33.647 33.647 32.932 0.715 RESID 801 (K): H 9.291 9.291 8.612 0.679 RESID 802 (F): N 111.696 111.696 115.342 -3.646 RESID 802 (F): HA 4.741 4.741 4.687 0.054 RESID 802 (F): C 173.408 173.408 174.262 -0.854 RESID 802 (F): CA 53.369 53.369 56.422 -3.053 RESID 802 (F): CB 43.242 43.242 42.561 0.681 RESID 802 (F): H 7.069 7.069 7.645 -0.576 RESID 803 (D): N 117.498 117.498 120.263 -2.765 RESID 803 (D): HA 4.524 4.524 4.926 -0.402 RESID 803 (D): C 175.782 175.782 174.963 0.819 RESID 803 (D): CA 54.726 54.726 53.698 1.028 RESID 803 (D): CB 41.154 41.154 41.002 0.152 RESID 803 (D): H 8.339 8.339 8.725 -0.386 RESID 804 (F): N 123.264 123.264 123.001 0.263 RESID 804 (F): HA 4.992 4.992 4.809 0.183 RESID 804 (F): C 173.750 173.750 173.581 0.169 RESID 804 (F): CA 56.221 56.221 56.574 -0.353 RESID 804 (F): CB 42.132 42.132 43.405 -1.273 RESID 804 (F): H 9.223 9.223 9.195 0.028 RESID 805 (K): N 129.548 129.548 126.737 2.811 RESID 805 (K): HA 4.121 4.121 4.429 -0.308 RESID 805 (K): C 174.042 174.042 174.340 -0.298 RESID 805 (K): CA 54.368 54.368 54.160 0.208 RESID 805 (K): CB 31.781 31.781 33.480 -1.700 RESID 805 (K): H 8.125 8.125 7.947 0.178 RESID 806 (A): N 127.231 127.231 126.086 1.145 RESID 806 (A): HA 3.882 3.882 4.194 -0.312 RESID 806 (A): C 178.066 178.066 177.393 0.673 RESID 806 (A): CA 51.598 51.598 52.486 -0.888 RESID 806 (A): CB 20.505 20.505 19.172 1.333 RESID 806 (A): H 7.291 7.291 8.228 -0.937 RESID 807 (Q): N 121.482 121.482 120.757 0.725 RESID 807 (Q): HA 4.326 4.326 4.138 0.188 RESID 807 (Q): C 175.927 175.927 175.208 0.719 RESID 807 (Q): CA 56.206 56.206 56.920 -0.715 RESID 807 (Q): CB 30.942 30.942 29.796 1.146 RESID 807 (Q): H 9.375 9.375 8.870 0.505 RESID 808 (T): N 108.842 108.842 108.725 0.117 RESID 808 (T): HA 4.661 4.661 4.552 0.109 RESID 808 (T): C 175.262 175.262 174.297 0.965 RESID 808 (T): CA 59.313 59.313 59.956 -0.643 RESID 808 (T): CB 71.810 71.810 71.243 0.567 RESID 808 (T): H 7.472 7.472 7.374 0.098 RESID 809 (L): N 119.518 119.518 120.537 -1.019 RESID 809 (L): HA 4.200 4.200 4.086 0.114 RESID 809 (L): C 177.895 177.895 178.174 -0.279 RESID 809 (L): CA 57.087 57.087 57.337 -0.251 RESID 809 (L): CB 41.901 41.901 41.909 -0.008 RESID 809 (L): H 8.387 8.387 8.251 0.136 RESID 810 (K): N 115.587 115.587 118.058 -2.471 RESID 810 (K): HA 4.230 4.230 4.009 0.221 RESID 810 (K): C 177.172 177.172 176.548 0.624 RESID 810 (K): CA 56.807 56.807 57.414 -0.607 RESID 810 (K): CB 33.059 33.059 32.602 0.457 RESID 810 (K): H 7.707 7.707 7.830 -0.123 RESID 811 (E): N 119.522 119.522 118.599 0.923 RESID 811 (E): HA 4.699 4.699 3.815 0.884 RESID 811 (E): C 174.240 174.240 175.419 -1.179 RESID 811 (E): CA 55.419 55.419 56.705 -1.286 RESID 811 (E): CB 32.354 32.354 29.709 2.645 RESID 811 (E): H 7.244 7.244 7.355 -0.111 RESID 812 (L): N 126.910 126.910 126.223 0.687 RESID 812 (L): C 172.269 172.269 175.160 -2.891 RESID 812 (L): CA 50.511 50.511 51.342 -0.830 RESID 812 (L): CB 45.092 45.092 43.145 1.947 RESID 812 (L): H 9.168 9.168 7.603 1.565 RESID 813 (P): HA 4.437 4.437 4.703 -0.266 RESID 813 (P): C 176.755 176.755 175.584 1.171 RESID 813 (P): CA 62.546 62.546 62.421 0.125 RESID 813 (P): CB 31.975 31.975 32.506 -0.531 RESID 814 (L): N 118.726 118.726 122.406 -3.680 RESID 814 (L): HA 4.646 4.646 4.764 -0.118 RESID 814 (L): C 176.452 176.452 175.390 1.062 RESID 814 (L): CA 53.391 53.391 53.475 -0.084 RESID 814 (L): CB 46.896 46.896 46.361 0.535 RESID 814 (L): H 8.532 8.532 9.155 -0.623 RESID 815 (Q): N 123.473 123.473 121.097 2.376 RESID 815 (Q): HA 4.751 4.751 4.602 0.149 RESID 815 (Q): C 174.820 174.820 174.786 0.034 RESID 815 (Q): CA 53.336 53.336 53.690 -0.354 RESID 815 (Q): CB 31.094 31.094 31.708 -0.614 RESID 815 (Q): H 8.938 8.938 8.530 0.408 RESID 816 (K): N 122.982 122.982 124.866 -1.884 RESID 816 (K): HA 3.115 3.115 3.896 -0.781 RESID 816 (K): C 177.030 177.030 177.599 -0.569 RESID 816 (K): CA 58.676 58.676 58.131 0.545 RESID 816 (K): CB 32.242 32.242 32.126 0.116 RESID 816 (K): H 8.888 8.888 8.955 -0.067 RESID 817 (G): N 115.370 115.370 115.584 -0.214 RESID 817 (G): C 174.271 174.271 174.528 -0.257 RESID 817 (G): CA 44.661 44.661 44.544 0.117 RESID 817 (G): H 8.870 8.870 8.863 0.007 RESID 818 (D): N 123.102 123.102 122.138 0.964 RESID 818 (D): HA 4.329 4.329 4.680 -0.351 RESID 818 (D): C 175.076 175.076 175.799 -0.723 RESID 818 (D): CA 55.595 55.595 54.272 1.323 RESID 818 (D): CB 41.538 41.538 42.047 -0.509 RESID 818 (D): H 8.468 8.468 8.036 0.432 RESID 819 (I): N 121.053 121.053 123.511 -2.458 RESID 819 (I): HA 4.820 4.820 4.744 0.076 RESID 819 (I): C 175.630 175.630 175.863 -0.233 RESID 819 (I): CA 58.602 58.602 59.110 -0.508 RESID 819 (I): CB 36.541 36.541 37.411 -0.870 RESID 819 (I): H 8.286 8.286 8.148 0.138 RESID 820 (V): N 124.554 124.554 121.301 3.253 RESID 820 (V): HA 4.679 4.679 4.978 -0.299 RESID 820 (V): C 172.751 172.751 173.737 -0.986 RESID 820 (V): CA 57.861 57.861 59.123 -1.262 RESID 820 (V): CB 34.372 34.372 35.321 -0.949 RESID 820 (V): H 8.717 8.717 8.753 -0.036 RESID 821 (Y): N 120.296 120.296 121.050 -0.754 RESID 821 (Y): HA 4.803 4.803 5.212 -0.409 RESID 821 (Y): C 175.760 175.760 176.449 -0.689 RESID 821 (Y): CA 56.838 56.838 56.495 0.343 RESID 821 (Y): CB 40.132 40.132 40.279 -0.147 RESID 821 (Y): H 8.360 8.360 8.397 -0.037 RESID 822 (I): N 123.440 123.440 124.674 -1.234 RESID 822 (I): HA 3.865 3.865 4.482 -0.617 RESID 822 (I): C 176.541 176.541 175.879 0.662 RESID 822 (I): CA 62.327 62.327 62.191 0.136 RESID 822 (I): CB 39.429 39.429 38.438 0.991 RESID 822 (I): H 8.991 8.991 8.657 0.334 RESID 823 (Y): N 127.197 127.197 125.160 2.037 RESID 823 (Y): HA 5.068 5.068 5.116 -0.048 RESID 823 (Y): C 176.327 176.327 174.005 2.322 RESID 823 (Y): CA 56.331 56.331 56.165 0.166 RESID 823 (Y): CB 38.285 38.285 41.566 -3.281 RESID 823 (Y): H 9.699 9.699 8.658 1.041 RESID 824 (K): N 113.691 113.691 119.507 -5.816 RESID 824 (K): HA 4.664 4.664 4.427 0.237 RESID 824 (K): C 174.044 174.044 173.996 0.048 RESID 824 (K): CA 55.301 55.301 55.985 -0.684 RESID 824 (K): CB 35.104 35.104 34.994 0.110 RESID 824 (K): H 7.904 7.904 7.149 0.755 RESID 825 (Q): N 122.998 122.998 125.392 -2.394 RESID 825 (Q): HA 4.614 4.614 4.434 0.180 RESID 825 (Q): C 175.372 175.372 175.131 0.241 RESID 825 (Q): CA 55.970 55.970 56.083 -0.113 RESID 825 (Q): CB 29.014 29.014 28.855 0.159 RESID 825 (Q): H 9.091 9.091 8.720 0.371 RESID 826 (I): N 126.911 126.911 127.350 -0.439 RESID 826 (I): HA 3.950 3.950 4.123 -0.173 RESID 826 (I): C 175.447 175.447 176.607 -1.160 RESID 826 (I): CA 62.062 62.062 62.539 -0.477 RESID 826 (I): CB 38.179 38.179 38.542 -0.363 RESID 826 (I): H 8.356 8.356 8.503 -0.147 RESID 827 (D): N 118.575 118.575 116.872 1.703 RESID 827 (D): HA 4.419 4.419 4.857 -0.438 RESID 827 (D): C 175.673 175.673 176.311 -0.638 RESID 827 (D): CA 53.255 53.255 53.401 -0.146 RESID 827 (D): CB 40.120 40.120 43.880 -3.760 RESID 827 (D): H 7.952 7.952 8.152 -0.200 RESID 828 (Q): N 113.633 113.633 119.749 -6.116 RESID 828 (Q): HA 3.872 3.872 4.131 -0.259 RESID 828 (Q): C 175.745 175.745 176.407 -0.662 RESID 828 (Q): CA 58.261 58.261 58.650 -0.389 RESID 828 (Q): CB 28.498 28.498 28.826 -0.328 RESID 828 (Q): H 8.468 8.468 8.780 -0.312 RESID 829 (N): N 114.412 114.412 114.287 0.125 RESID 829 (N): HA 4.742 4.742 4.709 0.033 RESID 829 (N): C 175.652 175.652 173.938 1.714 RESID 829 (N): CA 53.641 53.641 52.284 1.357 RESID 829 (N): CB 41.815 41.815 39.176 2.639 RESID 829 (N): H 8.799 8.799 7.883 0.916 RESID 830 (W): N 121.661 121.661 119.848 1.813 RESID 830 (W): HA 4.810 4.810 5.194 -0.384 RESID 830 (W): C 175.077 175.077 175.046 0.031 RESID 830 (W): CA 57.290 57.290 56.491 0.799 RESID 830 (W): CB 32.570 32.570 32.819 -0.249 RESID 830 (W): H 8.033 8.033 7.584 0.449 RESID 831 (Y): N 120.163 120.163 116.851 3.312 RESID 831 (Y): HA 5.045 5.045 5.054 -0.009 RESID 831 (Y): C 173.672 173.672 172.652 1.020 RESID 831 (Y): CA 56.372 56.372 56.100 0.272 RESID 831 (Y): CB 42.726 42.726 41.490 1.236 RESID 831 (Y): H 8.721 8.721 8.906 -0.185 RESID 832 (E): N 117.935 117.935 120.521 -2.586 RESID 832 (E): HA 4.937 4.937 5.122 -0.185 RESID 832 (E): C 176.121 176.121 175.133 0.988 RESID 832 (E): CA 54.404 54.404 54.279 0.125 RESID 832 (E): CB 33.955 33.955 33.917 0.038 RESID 832 (E): H 8.696 8.696 8.436 0.260 RESID 833 (G): N 115.171 115.171 111.868 3.303 RESID 833 (G): C 168.962 168.962 172.041 -3.079 RESID 833 (G): CA 46.623 46.623 45.255 1.368 RESID 833 (G): H 9.063 9.063 8.386 0.677 RESID 834 (E): N 117.849 117.849 120.496 -2.647 RESID 834 (E): HA 5.689 5.689 5.660 0.029 RESID 834 (E): C 175.077 175.077 175.260 -0.183 RESID 834 (E): CA 53.966 53.966 54.558 -0.592 RESID 834 (E): CB 35.044 35.044 33.422 1.622 RESID 834 (E): H 8.708 8.708 8.825 -0.117 RESID 835 (H): N 120.973 120.973 123.863 -2.890 RESID 835 (H): HA 4.834 4.834 5.237 -0.403 RESID 835 (H): C 174.509 174.509 174.900 -0.391 RESID 835 (H): CA 56.249 56.249 55.363 0.886 RESID 835 (H): CB 33.211 33.211 33.055 0.156 RESID 835 (H): H 8.799 8.799 9.555 -0.756 RESID 836 (H): N 125.728 125.728 125.670 0.058 RESID 836 (H): HA 4.166 4.166 4.068 0.098 RESID 836 (H): C 175.012 175.012 174.396 0.616 RESID 836 (H): CA 55.689 55.689 56.955 -1.266 RESID 836 (H): CB 27.994 27.994 28.828 -0.834 RESID 836 (H): H 9.163 9.163 9.212 -0.049 RESID 837 (G): N 104.909 104.909 102.574 2.335 RESID 837 (G): C 173.235 173.235 174.254 -1.019 RESID 837 (G): CA 45.654 45.654 45.150 0.504 RESID 837 (G): H 9.070 9.070 8.464 0.606 RESID 838 (R): N 122.925 122.925 118.124 4.801 RESID 838 (R): HA 4.593 4.593 4.672 -0.079 RESID 838 (R): C 173.682 173.682 174.136 -0.454 RESID 838 (R): CA 54.881 54.881 54.157 0.724 RESID 838 (R): CB 32.058 32.058 34.230 -2.172 RESID 838 (R): H 7.814 7.814 8.204 -0.390 RESID 839 (V): N 123.572 123.572 119.898 3.674 RESID 839 (V): HA 5.134 5.134 5.424 -0.290 RESID 839 (V): C 177.296 177.296 175.686 1.610 RESID 839 (V): CA 60.200 60.200 60.654 -0.454 RESID 839 (V): CB 33.994 33.994 33.864 0.131 RESID 839 (V): H 8.360 8.360 8.496 -0.136 RESID 840 (G): N 114.006 114.006 113.879 0.127 RESID 840 (G): C 171.246 171.246 171.536 -0.290 RESID 840 (G): CA 45.896 45.896 44.327 1.569 RESID 840 (G): H 8.951 8.951 8.226 0.725 RESID 841 (I): N 112.496 112.496 115.077 -2.581 RESID 841 (I): HA 5.881 5.881 4.789 1.092 RESID 841 (I): C 176.120 176.120 172.966 3.154 RESID 841 (I): CA 59.367 59.367 58.457 0.910 RESID 841 (I): CB 40.917 40.917 41.321 -0.404 RESID 841 (I): H 8.434 8.434 7.158 1.276 RESID 842 (F): N 116.289 116.289 118.218 -1.929 RESID 842 (F): HA 4.971 4.971 4.854 0.117 RESID 842 (F): C 171.777 171.777 172.458 -0.681 RESID 842 (F): CA 54.265 54.265 54.974 -0.709 RESID 842 (F): CB 37.515 37.515 40.023 -2.508 RESID 842 (F): H 8.408 8.408 8.126 0.282 RESID 843 (P): HA 3.934 3.934 5.184 -1.250 RESID 843 (P): C 178.228 178.228 177.840 0.388 RESID 843 (P): CA 61.613 61.613 62.160 -0.547 RESID 843 (P): CB 31.395 31.395 31.974 -0.579 RESID 844 (R): N 122.291 122.291 127.297 -5.006 RESID 844 (R): HA 3.944 3.944 4.056 -0.112 RESID 844 (R): C 178.171 178.171 177.712 0.459 RESID 844 (R): CA 58.618 58.618 60.202 -1.584 RESID 844 (R): CB 30.297 30.297 30.432 -0.135 RESID 844 (R): H 7.906 7.906 8.452 -0.546 RESID 845 (T): N 105.068 105.068 110.766 -5.698 RESID 845 (T): HA 4.159 4.159 4.163 -0.004 RESID 845 (T): C 175.363 175.363 175.211 0.152 RESID 845 (T): CA 63.035 63.035 64.625 -1.590 RESID 845 (T): CB 69.022 69.022 68.465 0.557 RESID 845 (T): H 7.907 7.907 8.397 -0.490 RESID 846 (Y): N 118.977 118.977 119.659 -0.682 RESID 846 (Y): HA 4.535 4.535 4.674 -0.139 RESID 846 (Y): C 174.917 174.917 174.596 0.321 RESID 846 (Y): CA 58.751 58.751 59.349 -0.598 RESID 846 (Y): CB 38.055 38.055 39.911 -1.856 RESID 846 (Y): H 7.611 7.611 8.035 -0.424 RESID 847 (I): N 113.230 113.230 112.927 0.303 RESID 847 (I): HA 5.099 5.099 5.151 -0.052 RESID 847 (I): C 174.141 174.141 174.882 -0.741 RESID 847 (I): CA 57.454 57.454 58.311 -0.857 RESID 847 (I): CB 42.191 42.191 42.130 0.061 RESID 847 (I): H 7.390 7.390 7.404 -0.014 RESID 848 (E): N 121.909 121.909 118.081 3.828 RESID 848 (E): HA 4.548 4.548 4.575 -0.027 RESID 848 (E): C 175.193 175.193 175.166 0.027 RESID 848 (E): CA 53.664 53.664 54.711 -1.047 RESID 848 (E): CB 32.624 32.624 33.167 -0.543 RESID 848 (E): H 8.786 8.786 8.552 0.234 RESID 849 (L): N 126.431 126.431 124.041 2.390 RESID 849 (L): HA 4.091 4.091 4.404 -0.313 RESID 849 (L): C 177.019 177.019 175.969 1.050 RESID 849 (L): CA 55.667 55.667 53.841 1.826 RESID 849 (L): CB 41.542 41.542 42.741 -1.199 RESID 849 (L): H 8.730 8.730 8.364 0.366 RESID 850 (L): N 123.942 123.942 126.298 -2.356 RESID 850 (L): HA 4.562 4.562 4.054 0.508 RESID 850 (L): C 174.453 174.453 174.110 0.343 RESID 850 (L): CA 52.805 52.805 54.646 -1.841 RESID 850 (L): CB 40.963 40.963 41.057 -0.094 RESID 850 (L): H 7.846 7.846 8.355 -0.509 RESID 852 (P): HA 4.329 4.329 4.300 0.029 RESID 852 (P): C 176.580 176.580 175.762 0.818 RESID 852 (P): CA 62.903 62.903 63.158 -0.255 RESID 852 (P): CB 31.765 31.765 32.110 -0.345 RESID 853 (A): N 124.102 124.102 124.177 -0.075 RESID 853 (A): HA 4.240 4.240 4.517 -0.277 RESID 853 (A): C 177.767 177.767 177.393 0.374 RESID 853 (A): CA 52.258 52.258 51.536 0.722 RESID 853 (A): CB 19.516 19.516 20.675 -1.159 RESID 853 (A): H 8.354 8.354 8.337 0.017 RESID 854 (E): N 120.540 120.540 120.142 0.398 RESID 854 (E): HA 4.203 4.203 4.151 0.052 RESID 854 (E): C 176.402 176.402 175.899 0.503 RESID 854 (E): CA 56.380 56.380 58.304 -1.924 RESID 854 (E): CB 30.432 30.432 29.414 1.018 RESID 854 (E): H 8.348 8.348 8.852 -0.504 RESID 855 (K): N 122.717 122.717 113.834 8.883 RESID 855 (K): HA 4.215 4.215 3.946 0.269 RESID 855 (K): C 176.078 176.078 175.525 0.553 RESID 855 (K): CA 56.018 56.018 56.763 -0.745 RESID 855 (K): CB 33.187 33.187 30.162 3.025 RESID 855 (K): H 8.305 8.305 8.295 0.010 RESID 856 (A): N 125.584 125.584 121.093 4.491 RESID 856 (A): HA 4.241 4.241 4.331 -0.090 RESID 856 (A): C 177.276 177.276 176.955 0.321 RESID 856 (A): CA 52.046 52.046 52.926 -0.880 RESID 856 (A): CB 19.294 19.294 19.392 -0.098 RESID 856 (A): H 8.219 8.219 8.433 -0.214 RESID 857 (Q): N 121.223 121.223 118.546 2.677 RESID 857 (Q): C 173.964 173.964 173.500 0.464 RESID 857 (Q): CA 53.490 53.490 52.703 0.787 RESID 857 (Q): CB 29.040 29.040 27.894 1.146 RESID 857 (Q): H 8.333 8.333 7.901 0.432 RESID 858 (P): HA 4.338 4.338 4.504 -0.166 RESID 858 (P): C 176.696 176.696 176.536 0.160 RESID 858 (P): CA 62.910 62.910 62.544 0.367 RESID 858 (P): CB 32.075 32.075 32.936 -0.861 RESID 859 (K): N 121.891 121.891 118.618 3.273 RESID 859 (K): HA 4.190 4.190 4.027 0.163 RESID 859 (K): C 176.382 176.382 176.638 -0.256 RESID 859 (K): CA 56.130 56.130 57.531 -1.401 RESID 859 (K): CB 33.070 33.070 32.488 0.582 RESID 859 (K): H 8.355 8.355 8.425 -0.070 RESID 860 (K): N 123.002 123.002 118.907 4.095 RESID 860 (K): HA 4.245 4.245 4.371 -0.126 RESID 860 (K): C 176.131 176.131 175.065 1.066 RESID 860 (K): CA 55.852 55.852 54.989 0.863 RESID 860 (K): CB 33.148 33.148 33.556 -0.408 RESID 860 (K): H 8.267 8.267 7.483 0.784 RESID 861 (L): N 124.576 124.576 126.522 -1.946 RESID 861 (L): HA 4.356 4.356 4.416 -0.060 RESID 861 (L): C 177.069 177.069 176.813 0.256 RESID 861 (L): CA 54.795 54.795 55.963 -1.168 RESID 861 (L): CB 42.350 42.350 42.698 -0.348 RESID 861 (L): H 8.316 8.316 8.477 -0.161 RESID 862 (T): N 117.878 117.878 118.168 -0.290 RESID 862 (T): HA 4.729 4.729 4.634 0.095 RESID 862 (T): C 172.639 172.639 172.596 0.043 RESID 862 (T): CA 59.644 59.644 59.049 0.595 RESID 862 (T): CB 69.476 69.476 68.600 0.876 RESID 862 (T): H 8.162 8.162 8.186 -0.024 RESID 863 (P): HA 4.368 4.368 4.416 -0.048 RESID 863 (P): C 176.753 176.753 176.515 0.238 RESID 863 (P): CA 63.192 63.192 63.101 0.091 RESID 863 (P): CB 32.058 32.058 32.339 -0.281 RESID 864 (V): N 120.359 120.359 119.746 0.613 RESID 864 (V): HA 3.985 3.985 3.684 0.301 RESID 864 (V): C 175.964 175.964 176.041 -0.077 RESID 864 (V): CA 62.342 62.342 63.689 -1.347 RESID 864 (V): CB 32.521 32.521 31.226 1.295 RESID 864 (V): H 8.102 8.102 8.030 0.073 RESID 865 (Q): N 124.642 124.642 118.738 5.904 RESID 865 (Q): HA 4.286 4.286 3.992 0.294 RESID 865 (Q): C 175.443 175.443 175.230 0.213 RESID 865 (Q): CA 55.595 55.595 56.814 -1.219 RESID 865 (Q): CB 29.739 29.739 28.302 1.437 RESID 865 (Q): H 8.333 8.333 8.398 -0.065 RESID 866 (V): N 123.436 123.436 118.085 5.351 RESID 866 (V): HA 3.969 3.969 3.785 0.184 RESID 866 (V): C 175.685 175.685 175.236 0.449 RESID 866 (V): CA 62.398 62.398 62.970 -0.572 RESID 866 (V): CB 32.832 32.832 31.443 1.389 RESID 866 (V): H 8.189 8.189 8.313 -0.124 RESID 867 (L): N 127.515 127.515 125.446 2.069 RESID 867 (L): HA 4.262 4.262 4.577 -0.315 RESID 867 (L): C 177.037 177.037 176.788 0.249 RESID 867 (L): CA 55.688 55.688 54.214 1.474 RESID 867 (L): CB 42.552 42.552 42.896 -0.344 RESID 867 (L): H 8.679 8.679 7.969 0.710 RESID 868 (E): N 120.794 120.794 121.490 -0.696 RESID 868 (E): HA 4.219 4.219 4.401 -0.182 RESID 868 (E): C 175.353 175.353 175.676 -0.323 RESID 868 (E): CA 55.753 55.753 54.816 0.938 RESID 868 (E): CB 31.419 31.419 30.865 0.554 RESID 868 (E): H 8.272 8.272 8.379 -0.107 RESID 869 (Y): N 121.165 121.165 119.046 2.119 RESID 869 (Y): HA 4.700 4.700 4.368 0.332 RESID 869 (Y): C 176.824 176.824 177.026 -0.202 RESID 869 (Y): CA 56.809 56.809 59.084 -2.275 RESID 869 (Y): CB 38.650 38.650 38.904 -0.254 RESID 869 (Y): H 8.003 8.003 8.314 -0.311 RESID 870 (G): N 104.958 104.958 108.964 -4.006 RESID 870 (G): C 173.846 173.846 173.255 0.591 RESID 870 (G): CA 44.219 44.219 44.631 -0.412 RESID 870 (G): H 8.590 8.590 8.624 -0.034 RESID 871 (E): N 122.341 122.341 118.388 3.953 RESID 871 (E): HA 5.222 5.222 5.297 -0.075 RESID 871 (E): C 173.827 173.827 174.553 -0.726 RESID 871 (E): CA 55.859 55.859 55.197 0.662 RESID 871 (E): CB 34.934 34.934 34.472 0.462 RESID 871 (E): H 9.246 9.246 8.215 1.031 RESID 872 (A): N 126.709 126.709 123.198 3.511 RESID 872 (A): HA 5.104 5.104 5.295 -0.191 RESID 872 (A): C 174.022 174.022 174.772 -0.750 RESID 872 (A): CA 50.135 50.135 50.783 -0.648 RESID 872 (A): CB 24.498 24.498 22.884 1.613 RESID 872 (A): H 9.266 9.266 9.056 0.210 RESID 873 (I): N 118.554 118.554 120.528 -1.974 RESID 873 (I): HA 4.614 4.614 4.866 -0.252 RESID 873 (I): C 176.132 176.132 175.554 0.578 RESID 873 (I): CA 58.788 58.788 57.549 1.239 RESID 873 (I): CB 40.630 40.630 40.288 0.342 RESID 873 (I): H 8.522 8.522 8.668 -0.146 RESID 874 (A): N 129.739 129.739 131.531 -1.792 RESID 874 (A): HA 4.037 4.037 4.102 -0.065 RESID 874 (A): C 178.259 178.259 177.546 0.713 RESID 874 (A): CA 53.337 53.337 52.398 0.939 RESID 874 (A): CB 21.278 21.278 19.203 2.075 RESID 874 (A): H 8.608 8.608 8.179 0.429 RESID 875 (K): N 127.308 127.308 124.091 3.217 RESID 875 (K): HA 4.024 4.024 3.907 0.117 RESID 875 (K): C 174.098 174.098 176.370 -2.272 RESID 875 (K): CA 57.099 57.099 58.776 -1.677 RESID 875 (K): CB 33.984 33.984 32.836 1.148 RESID 875 (K): H 9.298 9.298 8.479 0.819 RESID 876 (F): N 113.423 113.423 115.982 -2.559 RESID 876 (F): HA 4.911 4.911 4.565 0.346 RESID 876 (F): C 174.050 174.050 174.992 -0.942 RESID 876 (F): CA 53.845 53.845 56.429 -2.584 RESID 876 (F): CB 43.742 43.742 41.789 1.953 RESID 876 (F): H 7.328 7.328 7.442 -0.114 RESID 877 (N): N 116.437 116.437 119.613 -3.176 RESID 877 (N): HA 4.789 4.789 4.760 0.029 RESID 877 (N): C 174.454 174.454 174.113 0.341 RESID 877 (N): CA 53.535 53.535 53.742 -0.207 RESID 877 (N): CB 38.207 38.207 38.853 -0.646 RESID 877 (N): H 8.666 8.666 8.607 0.059 RESID 878 (F): N 123.179 123.179 121.883 1.296 RESID 878 (F): HA 4.665 4.665 4.507 0.158 RESID 878 (F): C 173.027 173.027 173.244 -0.217 RESID 878 (F): CA 56.104 56.104 57.494 -1.390 RESID 878 (F): CB 42.086 42.086 42.304 -0.219 RESID 878 (F): H 8.433 8.433 8.644 -0.211 RESID 879 (N): N 127.113 127.113 124.006 3.107 RESID 879 (N): HA 4.562 4.562 4.686 -0.124 RESID 879 (N): C 173.174 173.174 174.145 -0.971 RESID 879 (N): CA 50.930 50.930 52.218 -1.288 RESID 879 (N): CB 39.387 39.387 39.328 0.059 RESID 879 (N): H 8.000 8.000 7.723 0.277 RESID 880 (G): N 110.949 110.949 110.226 0.723 RESID 880 (G): C 173.383 173.383 174.191 -0.808 RESID 880 (G): CA 45.658 45.658 45.261 0.397 RESID 880 (G): H 7.997 7.997 8.248 -0.251 RESID 881 (D): N 122.408 122.408 118.156 4.252 RESID 881 (D): HA 4.633 4.633 4.666 -0.033 RESID 881 (D): C 176.286 176.286 175.814 0.472 RESID 881 (D): CA 55.196 55.196 54.138 1.058 RESID 881 (D): CB 43.140 43.140 41.550 1.590 RESID 881 (D): H 8.796 8.796 8.419 0.377 RESID 882 (T): N 108.354 108.354 111.317 -2.963 RESID 882 (T): HA 4.583 4.583 4.579 0.004 RESID 882 (T): C 175.948 175.948 174.851 1.097 RESID 882 (T): CA 60.352 60.352 60.280 0.072 RESID 882 (T): CB 71.649 71.649 70.621 1.028 RESID 882 (T): H 7.541 7.541 7.447 0.094 RESID 883 (Q): N 118.622 118.622 118.965 -0.343 RESID 883 (Q): HA 4.152 4.152 4.252 -0.100 RESID 883 (Q): C 176.478 176.478 177.400 -0.922 RESID 883 (Q): CA 58.196 58.196 58.318 -0.122 RESID 883 (Q): CB 28.669 28.669 28.797 -0.128 RESID 883 (Q): H 8.710 8.710 8.717 -0.007 RESID 884 (V): N 111.473 111.473 111.548 -0.075 RESID 884 (V): HA 4.207 4.207 3.926 0.281 RESID 884 (V): C 176.430 176.430 176.298 0.132 RESID 884 (V): CA 62.293 62.293 63.865 -1.572 RESID 884 (V): CB 31.924 31.924 31.207 0.717 RESID 884 (V): H 7.260 7.260 7.965 -0.705 RESID 885 (E): N 121.794 121.794 119.073 2.721 RESID 885 (E): HA 4.908 4.908 4.847 0.061 RESID 885 (E): C 175.369 175.369 175.935 -0.566 RESID 885 (E): CA 55.310 55.310 55.639 -0.329 RESID 885 (E): CB 31.789 31.789 30.314 1.475 RESID 885 (E): H 7.455 7.455 7.558 -0.103 RESID 886 (M): N 125.473 125.473 123.786 1.687 RESID 886 (M): HA 4.534 4.534 4.846 -0.312 RESID 886 (M): C 172.841 172.841 175.245 -2.404 RESID 886 (M): CA 54.129 54.129 55.028 -0.899 RESID 886 (M): CB 35.157 35.157 34.842 0.315 RESID 886 (M): H 8.996 8.996 8.114 0.882 RESID 887 (S): N 118.425 118.425 120.091 -1.666 RESID 887 (S): HA 4.402 4.402 4.778 -0.376 RESID 887 (S): C 174.667 174.667 173.877 0.790 RESID 887 (S): CA 58.612 58.612 58.176 0.436 RESID 887 (S): CB 64.186 64.186 63.623 0.563 RESID 887 (S): H 7.888 7.888 8.598 -0.710 RESID 888 (F): N 116.363 116.363 120.341 -3.978 RESID 888 (F): HA 4.514 4.514 4.920 -0.406 RESID 888 (F): C 174.756 174.756 173.370 1.386 RESID 888 (F): CA 56.536 56.536 56.676 -0.140 RESID 888 (F): CB 39.802 39.802 40.943 -1.141 RESID 888 (F): H 8.780 8.780 8.349 0.431 RESID 889 (R): N 121.944 121.944 118.889 3.055 RESID 889 (R): HA 4.972 4.972 4.663 0.309 RESID 889 (R): C 175.318 175.318 175.576 -0.258 RESID 889 (R): CA 53.298 53.298 53.965 -0.667 RESID 889 (R): CB 32.886 32.886 33.358 -0.472 RESID 889 (R): H 10.187 10.187 8.803 1.384 RESID 890 (K): N 119.991 119.991 121.083 -1.092 RESID 890 (K): HA 3.248 3.248 3.929 -0.681 RESID 890 (K): C 176.504 176.504 177.896 -1.392 RESID 890 (K): CA 58.396 58.396 58.526 -0.130 RESID 890 (K): CB 32.829 32.829 32.322 0.507 RESID 890 (K): H 8.360 8.360 8.401 -0.041 RESID 891 (G): N 113.950 113.950 114.919 -0.969 RESID 891 (G): C 174.298 174.298 174.331 -0.033 RESID 891 (G): CA 44.668 44.668 45.014 -0.346 RESID 891 (G): H 8.673 8.673 8.643 0.030 RESID 892 (E): N 119.511 119.511 121.313 -1.802 RESID 892 (E): HA 4.116 4.116 4.430 -0.314 RESID 892 (E): C 174.618 174.618 176.081 -1.463 RESID 892 (E): CA 59.515 59.515 55.642 3.873 RESID 892 (E): CB 30.581 30.581 30.714 -0.133 RESID 892 (E): H 7.856 7.856 7.967 -0.111 RESID 893 (R): N 122.979 122.979 120.995 1.984 RESID 893 (R): HA 4.597 4.597 4.749 -0.152 RESID 893 (R): C 174.836 174.836 175.999 -1.163 RESID 893 (R): CA 55.528 55.528 56.222 -0.694 RESID 893 (R): CB 31.040 31.040 31.395 -0.355 RESID 893 (R): H 8.120 8.120 8.579 -0.459 RESID 894 (I): N 122.659 122.659 123.330 -0.671 RESID 894 (I): HA 4.063 4.063 4.303 -0.240 RESID 894 (I): C 175.789 175.789 174.476 1.313 RESID 894 (I): CA 60.266 60.266 60.062 0.204 RESID 894 (I): CB 43.427 43.427 41.879 1.548 RESID 894 (I): H 8.586 8.586 8.982 -0.396 RESID 895 (T): N 124.709 124.709 122.507 2.202 RESID 895 (T): HA 4.441 4.441 4.876 -0.435 RESID 895 (T): C 174.124 174.124 174.200 -0.076 RESID 895 (T): CA 62.837 62.837 61.227 1.610 RESID 895 (T): CB 69.246 69.246 69.517 -0.271 RESID 895 (T): H 9.078 9.078 8.599 0.479 RESID 896 (L): N 122.648 122.648 127.906 -5.258 RESID 896 (L): HA 4.389 4.389 4.247 0.142 RESID 896 (L): C 174.836 174.836 176.414 -1.578 RESID 896 (L): H 8.583 8.583 8.100 0.483 RESID 897 (L): N 124.502 124.502 125.484 -0.982 RESID 897 (L): HA 4.332 4.332 4.566 -0.234 RESID 897 (L): C 176.645 176.645 177.156 -0.511 RESID 897 (L): CA 56.226 56.226 55.450 0.776 RESID 897 (L): CB 42.331 42.331 43.446 -1.115 RESID 897 (L): H 8.984 8.984 8.800 0.184 RESID 898 (R): N 108.422 108.422 117.863 -9.441 RESID 898 (R): HA 4.442 4.442 4.540 -0.098 RESID 898 (R): C 173.645 173.645 174.074 -0.429 RESID 898 (R): CA 55.241 55.241 55.580 -0.339 RESID 898 (R): CB 31.609 31.609 32.456 -0.847 RESID 898 (R): H 7.413 7.413 7.556 -0.143 RESID 899 (Q): N 124.503 124.503 125.214 -0.711 RESID 899 (Q): HA 4.192 4.192 4.202 -0.010 RESID 899 (Q): C 175.142 175.142 175.388 -0.246 RESID 899 (Q): CA 56.296 56.296 55.606 0.690 RESID 899 (Q): CB 28.489 28.489 29.139 -0.650 RESID 899 (Q): H 9.301 9.301 8.645 0.656 RESID 900 (V): N 129.109 129.109 126.654 2.455 RESID 900 (V): HA 3.666 3.666 3.818 -0.152 RESID 900 (V): C 175.298 175.298 176.364 -1.066 RESID 900 (V): CA 64.773 64.773 64.578 0.195 RESID 900 (V): CB 32.821 32.821 32.307 0.514 RESID 900 (V): H 8.475 8.475 8.275 0.200 RESID 901 (D): N 118.573 118.573 115.417 3.156 RESID 901 (D): HA 4.396 4.396 4.810 -0.414 RESID 901 (D): C 175.386 175.386 175.930 -0.544 RESID 901 (D): CA 53.300 53.300 53.169 0.131 RESID 901 (D): CB 40.163 40.163 42.328 -2.165 RESID 901 (D): H 8.038 8.038 7.652 0.386 RESID 902 (E): N 114.492 114.492 118.385 -3.893 RESID 902 (E): HA 3.832 3.832 3.964 -0.132 RESID 902 (E): C 175.973 175.973 175.833 0.140 RESID 902 (E): CA 59.095 59.095 59.010 0.085 RESID 902 (E): CB 29.507 29.507 29.671 -0.164 RESID 902 (E): H 8.784 8.784 8.750 0.034 RESID 903 (N): N 113.835 113.835 115.462 -1.627 RESID 903 (N): HA 4.864 4.864 4.859 0.005 RESID 903 (N): C 175.238 175.238 173.396 1.842 RESID 903 (N): CA 53.800 53.800 52.517 1.283 RESID 903 (N): CB 42.210 42.210 38.891 3.319 RESID 903 (N): H 8.763 8.763 8.281 0.482 RESID 904 (W): N 121.517 121.517 119.321 2.196 RESID 904 (W): HA 4.950 4.950 4.950 0.000 RESID 904 (W): C 175.223 175.223 174.666 0.557 RESID 904 (W): CA 57.179 57.179 56.662 0.517 RESID 904 (W): CB 31.286 31.286 33.556 -2.270 RESID 904 (W): H 8.141 8.141 7.638 0.503 RESID 905 (Y): N 121.365 121.365 120.247 1.118 RESID 905 (Y): HA 4.916 4.916 4.661 0.255 RESID 905 (Y): C 173.702 173.702 173.136 0.566 RESID 905 (Y): CA 56.460 56.460 56.842 -0.382 RESID 905 (Y): CB 43.401 43.401 43.109 0.292 RESID 905 (Y): H 8.550 8.550 8.414 0.136 RESID 906 (E): N 117.356 117.356 123.971 -6.615 RESID 906 (E): HA 4.885 4.885 4.908 -0.023 RESID 906 (E): C 176.159 176.159 175.103 1.056 RESID 906 (E): CA 54.795 54.795 54.482 0.313 RESID 906 (E): CB 32.590 32.590 33.026 -0.436 RESID 906 (E): H 8.707 8.707 9.080 -0.373 RESID 907 (G): N 114.506 114.506 112.293 2.213 RESID 907 (G): C 169.408 169.408 171.680 -2.272 RESID 907 (G): CA 45.734 45.734 45.378 0.356 RESID 907 (G): H 9.334 9.334 8.955 0.379 RESID 908 (R): N 114.660 114.660 117.044 -2.384 RESID 908 (R): HA 5.377 5.377 5.268 0.109 RESID 908 (R): C 173.981 173.981 174.643 -0.662 RESID 908 (R): CA 54.277 54.277 54.364 -0.087 RESID 908 (R): CB 34.589 34.589 34.041 0.548 RESID 908 (R): H 8.694 8.694 8.321 0.373 RESID 909 (I): N 124.579 124.579 122.187 2.392 RESID 909 (I): HA 4.919 4.919 4.628 0.291 RESID 909 (I): C 175.024 175.024 174.790 0.234 RESID 909 (I): CA 56.699 56.699 58.742 -2.043 RESID 909 (I): CB 35.387 35.387 38.527 -3.140 RESID 909 (I): H 7.757 7.757 8.149 -0.392 RESID 910 (P): HA 4.629 4.629 4.205 0.424 RESID 910 (P): C 176.353 176.353 177.692 -1.339 RESID 910 (P): CA 52.798 52.798 64.432 -11.634 RESID 910 (P): CB 30.408 30.408 31.933 -1.525 RESID 911 (G): N 118.118 118.118 110.218 7.900 RESID 911 (G): C 173.987 173.987 174.391 -0.404 RESID 911 (G): CA 45.332 45.332 45.248 0.084 RESID 911 (G): H 7.869 7.869 8.604 -0.735 RESID 912 (T): N 109.041 109.041 112.743 -3.702 RESID 912 (T): HA 4.469 4.469 3.765 0.704 RESID 912 (T): C 174.144 174.144 174.354 -0.210 RESID 912 (T): CA 60.194 60.194 62.726 -2.532 RESID 912 (T): CB 72.812 72.812 67.585 5.227 RESID 912 (T): H 7.743 7.743 8.167 -0.424 RESID 913 (S): N 126.292 126.292 115.462 10.830 RESID 913 (S): HA 4.671 4.671 4.228 0.443 RESID 913 (S): C 174.781 174.781 174.544 0.237 RESID 913 (S): CA 57.411 57.411 61.071 -3.659 RESID 913 (S): CB 63.258 63.258 63.805 -0.547 RESID 913 (S): H 7.896 7.896 8.169 -0.273 RESID 914 (R): N 124.284 124.284 117.202 7.082 RESID 914 (R): HA 4.253 4.253 4.661 -0.408 RESID 914 (R): C 174.712 174.712 173.662 1.050 RESID 914 (R): CA 56.960 56.960 55.365 1.595 RESID 914 (R): CB 30.694 30.694 34.062 -3.368 RESID 914 (R): H 8.631 8.631 7.882 0.749 RESID 915 (Q): N 124.297 124.297 121.348 2.949 RESID 915 (Q): HA 5.381 5.381 5.309 0.072 RESID 915 (Q): C 174.377 174.377 174.523 -0.146 RESID 915 (Q): CA 55.566 55.566 54.844 0.722 RESID 915 (Q): CB 31.006 31.006 32.586 -1.580 RESID 915 (Q): H 8.054 8.054 8.586 -0.532 RESID 916 (G): N 112.028 112.028 112.054 -0.026 RESID 916 (G): C 172.185 172.185 172.029 0.156 RESID 916 (G): CA 45.247 45.247 45.874 -0.627 RESID 916 (G): H 8.818 8.818 8.793 0.025 RESID 917 (I): N 113.634 113.634 115.928 -2.294 RESID 917 (I): HA 6.028 6.028 5.495 0.533 RESID 917 (I): C 176.584 176.584 174.417 2.167 RESID 917 (I): CA 59.979 59.979 58.446 1.533 RESID 917 (I): CB 41.225 41.225 41.674 -0.449 RESID 917 (I): H 8.714 8.714 8.770 -0.056 RESID 918 (F): N 115.806 115.806 115.903 -0.097 RESID 918 (F): C 170.959 170.959 172.807 -1.848 RESID 918 (F): CA 55.619 55.619 55.012 0.607 RESID 918 (F): CB 38.622 38.622 40.085 -1.463 RESID 918 (F): H 8.573 8.573 7.893 0.680 RESID 919 (P): HA 4.100 4.100 4.325 -0.225 RESID 919 (P): C 178.655 178.655 177.509 1.146 RESID 919 (P): CA 60.998 60.998 62.101 -1.103 RESID 919 (P): CB 31.210 31.210 31.945 -0.735 RESID 920 (I): N 123.677 123.677 123.679 -0.002 RESID 920 (I): HA 3.691 3.691 3.944 -0.253 RESID 920 (I): C 176.798 176.798 178.122 -1.324 RESID 920 (I): CA 63.373 63.373 65.234 -1.861 RESID 920 (I): CB 38.851 38.851 37.835 1.016 RESID 920 (I): H 7.949 7.949 7.548 0.401 RESID 921 (T): N 106.993 106.993 113.704 -6.711 RESID 921 (T): HA 4.294 4.294 3.972 0.322 RESID 921 (T): C 175.639 175.639 175.939 -0.300 RESID 921 (T): CA 62.983 62.983 66.470 -3.487 RESID 921 (T): CB 69.104 69.104 68.562 0.542 RESID 921 (T): H 7.500 7.500 8.550 -1.050 RESID 922 (Y): N 118.600 118.600 118.288 0.312 RESID 922 (Y): HA 4.640 4.640 4.736 -0.096 RESID 922 (Y): C 175.481 175.481 175.550 -0.069 RESID 922 (Y): CA 59.448 59.448 58.266 1.182 RESID 922 (Y): CB 38.600 38.600 38.219 0.380 RESID 922 (Y): H 7.836 7.836 7.886 -0.050 RESID 923 (V): N 109.058 109.058 113.500 -4.442 RESID 923 (V): HA 4.959 4.959 4.849 0.110 RESID 923 (V): C 172.905 172.905 174.514 -1.609 RESID 923 (V): CA 58.490 58.490 58.555 -0.065 RESID 923 (V): CB 35.287 35.287 35.068 0.219 RESID 923 (V): H 7.701 7.701 8.286 -0.585 RESID 924 (D): N 120.115 120.115 121.906 -1.791 RESID 924 (D): HA 4.934 4.934 4.851 0.083 RESID 924 (D): C 175.863 175.863 175.063 0.800 RESID 924 (D): CA 52.934 52.934 52.327 0.607 RESID 924 (D): CB 42.263 42.263 42.477 -0.214 RESID 924 (D): H 8.658 8.658 8.923 -0.265 RESID 925 (V): N 125.090 125.090 126.938 -1.848 RESID 925 (V): HA 3.679 3.679 4.065 -0.386 RESID 925 (V): C 175.620 175.620 175.733 -0.113 RESID 925 (V): CA 64.215 64.215 62.575 1.640 RESID 925 (V): CB 31.721 31.721 32.019 -0.298 RESID 925 (V): H 8.911 8.911 8.674 0.237 RESID 926 (I): N 129.390 129.390 128.158 1.232 RESID 926 (I): HA 4.037 4.037 3.947 0.090 RESID 926 (I): C 175.683 175.683 176.074 -0.391 RESID 926 (I): CA 61.578 61.578 62.639 -1.061 RESID 926 (I): CB 38.547 38.547 38.487 0.060 RESID 926 (I): H 8.519 8.519 8.754 -0.235 RESID 927 (K): N 122.060 122.060 120.358 1.702 RESID 927 (K): HA 4.612 4.612 4.479 0.133 RESID 927 (K): C 175.204 175.204 174.631 0.573 RESID 927 (K): CA 55.597 55.597 55.240 0.357 RESID 927 (K): CB 35.633 35.633 34.669 0.964 RESID 927 (K): H 8.017 8.017 7.469 0.548 RESID 928 (R): N 126.441 126.441 125.333 1.108 RESID 928 (R): HA 4.427 4.427 4.785 -0.358 RESID 928 (R): C 173.959 173.959 174.291 -0.332 RESID 928 (R): CA 55.488 55.488 53.608 1.880 RESID 928 (R): CB 29.713 29.713 30.603 -0.890 RESID 928 (R): H 8.729 8.729 8.651 0.078 RESID 929 (P): HA 4.513 4.513 4.555 -0.042 RESID 929 (P): CA 62.718 62.718 62.854 -0.136 RESID 929 (P): CB 31.616 31.616 32.437 -0.821 N HA C CA CB H RESID 791 (S): 1.424 0.031 -0.305 -1.365 -0.100 1.219 RESID 792 (G): -3.023 ----- 0.493 0.942 ----- -0.006 RESID 793 (S): 0.934 0.282 0.466 -0.633 0.979 -0.376 RESID 794 (E): 2.597 0.015 -0.061 -0.544 -0.089 0.166 RESID 795 (M): -0.086 -0.745 0.400 1.208 -4.290 -0.239 RESID 796 (R): 2.144 -0.140 -0.395 0.151 -1.159 -0.223 RESID 797 (P): ----- 0.425 0.527 -0.101 -0.037 ----- RESID 798 (A): 0.494 -0.011 -1.382 0.343 0.531 0.128 RESID 799 (R): -2.510 0.364 1.132 -0.918 0.615 0.765 RESID 800 (A): -1.901 0.129 1.397 0.120 -0.657 0.075 RESID 801 (K): 0.217 -0.107 -1.747 -1.220 0.715 0.679 RESID 802 (F): -3.646 0.054 -0.854 -3.053 0.681 -0.576 RESID 803 (D): -2.765 -0.402 0.819 1.028 0.152 -0.386 RESID 804 (F): 0.263 0.183 0.169 -0.353 -1.273 0.028 RESID 805 (K): 2.811 -0.308 -0.298 0.208 -1.700 0.178 RESID 806 (A): 1.145 -0.312 0.673 -0.888 1.333 -0.937 RESID 807 (Q): 0.725 0.188 0.719 -0.715 1.146 0.505 RESID 808 (T): 0.117 0.109 0.965 -0.643 0.567 0.098 RESID 809 (L): -1.019 0.114 -0.279 -0.251 -0.008 0.136 RESID 810 (K): -2.471 0.221 0.624 -0.607 0.457 -0.123 RESID 811 (E): 0.923 0.884 -1.179 -1.286 2.645 -0.111 RESID 812 (L): 0.687 ----- -2.891 -0.830 1.947 1.565 RESID 813 (P): ----- -0.266 1.171 0.125 -0.531 ----- RESID 814 (L): -3.680 -0.118 1.062 -0.084 0.535 -0.623 RESID 815 (Q): 2.376 0.149 0.034 -0.354 -0.614 0.408 RESID 816 (K): -1.884 -0.781 -0.569 0.545 0.116 -0.067 RESID 817 (G): -0.214 ----- -0.257 0.117 ----- 0.007 RESID 818 (D): 0.964 -0.351 -0.723 1.323 -0.509 0.432 RESID 819 (I): -2.458 0.076 -0.233 -0.508 -0.870 0.138 RESID 820 (V): 3.253 -0.299 -0.986 -1.262 -0.949 -0.036 RESID 821 (Y): -0.754 -0.409 -0.689 0.343 -0.147 -0.037 RESID 822 (I): -1.234 -0.617 0.662 0.136 0.991 0.334 RESID 823 (Y): 2.037 -0.048 2.322 0.166 -3.281 1.041 RESID 824 (K): -5.816 0.237 0.048 -0.684 0.110 0.755 RESID 825 (Q): -2.394 0.180 0.241 -0.113 0.159 0.371 RESID 826 (I): -0.439 -0.173 -1.160 -0.477 -0.363 -0.147 RESID 827 (D): 1.703 -0.438 -0.638 -0.146 -3.760 -0.200 RESID 828 (Q): -6.116 -0.259 -0.662 -0.389 -0.328 -0.312 RESID 829 (N): 0.125 0.033 1.714 1.357 2.639 0.916 RESID 830 (W): 1.813 -0.384 0.031 0.799 -0.249 0.449 RESID 831 (Y): 3.312 -0.009 1.020 0.272 1.236 -0.185 RESID 832 (E): -2.586 -0.185 0.988 0.125 0.038 0.260 RESID 833 (G): 3.303 ----- -3.079 1.368 ----- 0.677 RESID 834 (E): -2.647 0.029 -0.183 -0.592 1.622 -0.117 RESID 835 (H): -2.890 -0.403 -0.391 0.886 0.156 -0.756 RESID 836 (H): 0.058 0.098 0.616 -1.266 -0.834 -0.049 RESID 837 (G): 2.335 ----- -1.019 0.504 ----- 0.606 RESID 838 (R): 4.801 -0.079 -0.454 0.724 -2.172 -0.390 RESID 839 (V): 3.674 -0.290 1.610 -0.454 0.131 -0.136 RESID 840 (G): 0.127 ----- -0.290 1.569 ----- 0.725 RESID 841 (I): -2.581 1.092 3.154 0.910 -0.404 1.276 RESID 842 (F): -1.929 0.117 -0.681 -0.709 -2.508 0.282 RESID 843 (P): ----- -1.250 0.388 -0.547 -0.579 ----- RESID 844 (R): -5.006 -0.112 0.459 -1.584 -0.135 -0.546 RESID 845 (T): -5.698 -0.004 0.152 -1.590 0.557 -0.490 RESID 846 (Y): -0.682 -0.139 0.321 -0.598 -1.856 -0.424 RESID 847 (I): 0.303 -0.052 -0.741 -0.857 0.061 -0.014 RESID 848 (E): 3.828 -0.027 0.027 -1.047 -0.543 0.234 RESID 849 (L): 2.390 -0.313 1.050 1.826 -1.199 0.366 RESID 850 (L): -2.356 0.508 0.343 -1.841 -0.094 -0.509 RESID 852 (P): ----- 0.029 0.818 -0.255 -0.345 ----- RESID 853 (A): -0.075 -0.277 0.374 0.722 -1.159 0.017 RESID 854 (E): 0.398 0.052 0.503 -1.924 1.018 -0.504 RESID 855 (K): 8.883 0.269 0.553 -0.745 3.025 0.010 RESID 856 (A): 4.491 -0.090 0.321 -0.880 -0.098 -0.214 RESID 857 (Q): 2.677 ----- 0.464 0.787 1.146 0.432 RESID 858 (P): ----- -0.166 0.160 0.367 -0.861 ----- RESID 859 (K): 3.273 0.163 -0.256 -1.401 0.582 -0.070 RESID 860 (K): 4.095 -0.126 1.066 0.863 -0.408 0.784 RESID 861 (L): -1.946 -0.060 0.256 -1.168 -0.348 -0.161 RESID 862 (T): -0.290 0.095 0.043 0.595 0.876 -0.024 RESID 863 (P): ----- -0.048 0.238 0.091 -0.281 ----- RESID 864 (V): 0.613 0.301 -0.077 -1.347 1.295 0.073 RESID 865 (Q): 5.904 0.294 0.213 -1.219 1.437 -0.065 RESID 866 (V): 5.351 0.184 0.449 -0.572 1.389 -0.124 RESID 867 (L): 2.069 -0.315 0.249 1.474 -0.344 0.710 RESID 868 (E): -0.696 -0.182 -0.323 0.938 0.554 -0.107 RESID 869 (Y): 2.119 0.332 -0.202 -2.275 -0.254 -0.311 RESID 870 (G): -4.006 ----- 0.591 -0.412 ----- -0.034 RESID 871 (E): 3.953 -0.075 -0.726 0.662 0.462 1.031 RESID 872 (A): 3.511 -0.191 -0.750 -0.648 1.613 0.210 RESID 873 (I): -1.974 -0.252 0.578 1.239 0.342 -0.146 RESID 874 (A): -1.792 -0.065 0.713 0.939 2.075 0.429 RESID 875 (K): 3.217 0.117 -2.272 -1.677 1.148 0.819 RESID 876 (F): -2.559 0.346 -0.942 -2.584 1.953 -0.114 RESID 877 (N): -3.176 0.029 0.341 -0.207 -0.646 0.059 RESID 878 (F): 1.296 0.158 -0.217 -1.390 -0.219 -0.211 RESID 879 (N): 3.107 -0.124 -0.971 -1.288 0.059 0.277 RESID 880 (G): 0.723 ----- -0.808 0.397 ----- -0.251 RESID 881 (D): 4.252 -0.033 0.472 1.058 1.590 0.377 RESID 882 (T): -2.963 0.004 1.097 0.072 1.028 0.094 RESID 883 (Q): -0.343 -0.100 -0.922 -0.122 -0.128 -0.007 RESID 884 (V): -0.075 0.281 0.132 -1.572 0.717 -0.705 RESID 885 (E): 2.721 0.061 -0.566 -0.329 1.475 -0.103 RESID 886 (M): 1.687 -0.312 -2.404 -0.899 0.315 0.882 RESID 887 (S): -1.666 -0.376 0.790 0.436 0.563 -0.710 RESID 888 (F): -3.978 -0.406 1.386 -0.140 -1.141 0.431 RESID 889 (R): 3.055 0.309 -0.258 -0.667 -0.472 1.384 RESID 890 (K): -1.092 -0.681 -1.392 -0.130 0.507 -0.041 RESID 891 (G): -0.969 ----- -0.033 -0.346 ----- 0.030 RESID 892 (E): -1.802 -0.314 -1.463 3.873 -0.133 -0.111 RESID 893 (R): 1.984 -0.152 -1.163 -0.694 -0.355 -0.459 RESID 894 (I): -0.671 -0.240 1.313 0.204 1.548 -0.396 RESID 895 (T): 2.202 -0.435 -0.076 1.610 -0.271 0.479 RESID 896 (L): -5.258 0.142 -1.578 ----- ----- 0.483 RESID 897 (L): -0.982 -0.234 -0.511 0.776 -1.115 0.184 RESID 898 (R): -9.441 -0.098 -0.429 -0.339 -0.847 -0.143 RESID 899 (Q): -0.711 -0.010 -0.246 0.690 -0.650 0.656 RESID 900 (V): 2.455 -0.152 -1.066 0.195 0.514 0.200 RESID 901 (D): 3.156 -0.414 -0.544 0.131 -2.165 0.386 RESID 902 (E): -3.893 -0.132 0.140 0.085 -0.164 0.034 RESID 903 (N): -1.627 0.005 1.842 1.283 3.319 0.482 RESID 904 (W): 2.196 0.000 0.557 0.517 -2.270 0.503 RESID 905 (Y): 1.118 0.255 0.566 -0.382 0.292 0.136 RESID 906 (E): -6.615 -0.023 1.056 0.313 -0.436 -0.373 RESID 907 (G): 2.213 ----- -2.272 0.356 ----- 0.379 RESID 908 (R): -2.384 0.109 -0.662 -0.087 0.548 0.373 RESID 909 (I): 2.392 0.291 0.234 -2.043 -3.140 -0.392 RESID 910 (P): ----- 0.424 -1.339 -11.634 -1.525 ----- RESID 911 (G): 7.900 ----- -0.404 0.084 ----- -0.735 RESID 912 (T): -3.702 0.704 -0.210 -2.532 5.227 -0.424 RESID 913 (S): 10.830 0.443 0.237 -3.659 -0.547 -0.273 RESID 914 (R): 7.082 -0.408 1.050 1.595 -3.368 0.749 RESID 915 (Q): 2.949 0.072 -0.146 0.722 -1.580 -0.532 RESID 916 (G): -0.026 ----- 0.156 -0.627 ----- 0.025 RESID 917 (I): -2.294 0.533 2.167 1.533 -0.449 -0.056 RESID 918 (F): -0.097 ----- -1.848 0.607 -1.463 0.680 RESID 919 (P): ----- -0.225 1.146 -1.103 -0.735 ----- RESID 920 (I): -0.002 -0.253 -1.324 -1.861 1.016 0.401 RESID 921 (T): -6.711 0.322 -0.300 -3.487 0.542 -1.050 RESID 922 (Y): 0.312 -0.096 -0.069 1.182 0.380 -0.050 RESID 923 (V): -4.442 0.110 -1.609 -0.065 0.219 -0.585 RESID 924 (D): -1.791 0.083 0.800 0.607 -0.214 -0.265 RESID 925 (V): -1.848 -0.386 -0.113 1.640 -0.298 0.237 RESID 926 (I): 1.232 0.090 -0.391 -1.061 0.060 -0.235 RESID 927 (K): 1.702 0.133 0.573 0.357 0.964 0.548 RESID 928 (R): 1.108 -0.358 -0.332 1.880 -0.890 0.078 RESID 929 (P): ----- -0.042 ----- -0.136 -0.821 ----- DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 129 Average Difference: -0.143 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 147 Average Difference: 0.038 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 137 Average Difference: 0.029 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 138 Average Difference: 0.252 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 127 Average Difference: 0.003 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 129 Average Difference: -0.092 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.124 0.272 RESID 790 (M): CA 55.378 55.378 55.818 -0.440 RESID 790 (M): CB 32.960 32.960 29.817 3.143 RESID 791 (S): N 118.373 118.373 115.249 3.124 RESID 791 (S): HA 4.362 4.362 4.365 -0.003 RESID 791 (S): C 175.043 175.043 176.012 -0.969 RESID 791 (S): CA 58.532 58.532 60.088 -1.556 RESID 791 (S): CB 63.749 63.749 63.325 0.424 RESID 791 (S): H 8.657 8.657 8.541 0.116 RESID 792 (G): N 111.254 111.254 108.246 3.008 RESID 792 (G): C 174.362 174.362 175.372 -1.010 RESID 792 (G): CA 45.539 45.539 44.758 0.781 RESID 792 (G): H 8.560 8.560 8.046 0.514 RESID 793 (S): N 115.369 115.369 115.387 -0.018 RESID 793 (S): HA 4.409 4.409 4.254 0.155 RESID 793 (S): C 174.396 174.396 174.866 -0.470 RESID 793 (S): CA 58.485 58.485 60.541 -2.056 RESID 793 (S): CB 63.845 63.845 63.714 0.131 RESID 793 (S): H 8.102 8.102 7.591 0.511 RESID 794 (E): N 122.660 122.660 118.501 4.159 RESID 794 (E): HA 4.210 4.210 4.039 0.171 RESID 794 (E): C 175.970 175.970 177.640 -1.670 RESID 794 (E): CA 56.849 56.849 57.880 -1.031 RESID 794 (E): CB 30.261 30.261 29.700 0.561 RESID 794 (E): H 8.565 8.565 7.964 0.601 RESID 795 (M): N 119.544 119.544 119.117 0.427 RESID 795 (M): HA 4.653 4.653 4.342 0.311 RESID 795 (M): C 175.590 175.590 176.904 -1.314 RESID 795 (M): CA 55.135 55.135 57.226 -2.091 RESID 795 (M): CB 32.378 32.378 33.004 -0.626 RESID 795 (M): H 8.156 8.156 8.268 -0.112 RESID 796 (R): N 122.177 122.177 116.641 5.536 RESID 796 (R): HA 4.911 4.911 4.780 0.131 RESID 796 (R): C 173.378 173.378 173.363 0.015 RESID 796 (R): CA 52.935 52.935 53.572 -0.637 RESID 796 (R): CB 32.172 32.172 33.125 -0.953 RESID 796 (R): H 8.358 8.358 7.772 0.586 RESID 797 (P): HA 4.696 4.696 4.790 -0.094 RESID 797 (P): C 175.805 175.805 175.275 0.530 RESID 797 (P): CA 62.157 62.157 62.226 -0.069 RESID 797 (P): CB 32.377 32.377 32.545 -0.168 RESID 798 (A): N 123.383 123.383 124.155 -0.772 RESID 798 (A): HA 4.699 4.699 4.847 -0.148 RESID 798 (A): C 173.534 173.534 174.955 -1.421 RESID 798 (A): CA 50.823 50.823 50.297 0.526 RESID 798 (A): CB 23.723 23.723 23.207 0.516 RESID 798 (A): H 8.820 8.820 8.562 0.258 RESID 799 (R): N 118.968 118.968 120.424 -1.456 RESID 799 (R): HA 5.341 5.341 4.526 0.815 RESID 799 (R): C 176.215 176.215 174.693 1.522 RESID 799 (R): CA 53.122 53.122 53.858 -0.736 RESID 799 (R): CB 34.439 34.439 33.743 0.696 RESID 799 (R): H 8.803 8.803 7.956 0.847 RESID 800 (A): N 128.073 128.073 127.664 0.409 RESID 800 (A): HA 4.537 4.537 4.089 0.448 RESID 800 (A): C 178.146 178.146 176.575 1.571 RESID 800 (A): CA 52.208 52.208 51.683 0.525 RESID 800 (A): CB 18.654 18.654 19.671 -1.017 RESID 800 (A): H 9.037 9.037 8.438 0.599 RESID 801 (K): N 127.334 127.334 124.931 2.403 RESID 801 (K): HA 3.758 3.758 4.224 -0.466 RESID 801 (K): C 174.213 174.213 175.354 -1.141 RESID 801 (K): CA 57.344 57.344 57.145 0.199 RESID 801 (K): CB 33.647 33.647 34.186 -0.539 RESID 801 (K): H 9.291 9.291 8.710 0.581 RESID 802 (F): N 111.696 111.696 115.240 -3.544 RESID 802 (F): HA 4.741 4.741 4.637 0.104 RESID 802 (F): C 173.408 173.408 174.472 -1.064 RESID 802 (F): CA 53.369 53.369 57.106 -3.737 RESID 802 (F): CB 43.242 43.242 42.354 0.888 RESID 802 (F): H 7.069 7.069 7.871 -0.802 RESID 803 (D): N 117.498 117.498 119.392 -1.894 RESID 803 (D): HA 4.524 4.524 4.621 -0.097 RESID 803 (D): C 175.782 175.782 174.590 1.192 RESID 803 (D): CA 54.726 54.726 53.335 1.391 RESID 803 (D): CB 41.154 41.154 42.233 -1.079 RESID 803 (D): H 8.339 8.339 8.519 -0.180 RESID 804 (F): N 123.264 123.264 118.353 4.911 RESID 804 (F): HA 4.992 4.992 4.572 0.420 RESID 804 (F): C 173.750 173.750 173.932 -0.182 RESID 804 (F): CA 56.221 56.221 57.311 -1.090 RESID 804 (F): CB 42.132 42.132 42.965 -0.833 RESID 804 (F): H 9.223 9.223 9.034 0.189 RESID 805 (K): N 129.548 129.548 128.441 1.107 RESID 805 (K): HA 4.121 4.121 4.340 -0.219 RESID 805 (K): C 174.042 174.042 174.681 -0.639 RESID 805 (K): CA 54.368 54.368 54.534 -0.166 RESID 805 (K): CB 31.781 31.781 32.746 -0.965 RESID 805 (K): H 8.125 8.125 7.844 0.281 RESID 806 (A): N 127.231 127.231 128.039 -0.808 RESID 806 (A): HA 3.882 3.882 4.151 -0.269 RESID 806 (A): C 178.066 178.066 177.520 0.546 RESID 806 (A): CA 51.598 51.598 52.387 -0.789 RESID 806 (A): CB 20.505 20.505 19.728 0.777 RESID 806 (A): H 7.291 7.291 8.393 -1.102 RESID 807 (Q): N 121.482 121.482 121.762 -0.280 RESID 807 (Q): HA 4.326 4.326 4.327 -0.001 RESID 807 (Q): C 175.927 175.927 176.093 -0.166 RESID 807 (Q): CA 56.206 56.206 56.443 -0.237 RESID 807 (Q): CB 30.942 30.942 30.221 0.721 RESID 807 (Q): H 9.375 9.375 9.767 -0.392 RESID 808 (T): N 108.842 108.842 114.228 -5.386 RESID 808 (T): HA 4.661 4.661 4.544 0.117 RESID 808 (T): C 175.262 175.262 173.995 1.267 RESID 808 (T): CA 59.313 59.313 60.936 -1.623 RESID 808 (T): CB 71.810 71.810 70.885 0.925 RESID 808 (T): H 7.472 7.472 7.763 -0.291 RESID 809 (L): N 119.518 119.518 121.348 -1.830 RESID 809 (L): HA 4.200 4.200 4.123 0.077 RESID 809 (L): C 177.895 177.895 178.116 -0.221 RESID 809 (L): CA 57.087 57.087 57.339 -0.251 RESID 809 (L): CB 41.901 41.901 42.139 -0.238 RESID 809 (L): H 8.387 8.387 8.280 0.107 RESID 810 (K): N 115.587 115.587 118.564 -2.977 RESID 810 (K): HA 4.230 4.230 4.101 0.129 RESID 810 (K): C 177.172 177.172 176.456 0.716 RESID 810 (K): CA 56.807 56.807 57.686 -0.879 RESID 810 (K): CB 33.059 33.059 32.298 0.761 RESID 810 (K): H 7.707 7.707 8.130 -0.423 RESID 811 (E): N 119.522 119.522 117.414 2.108 RESID 811 (E): HA 4.699 4.699 4.235 0.464 RESID 811 (E): C 174.240 174.240 175.490 -1.250 RESID 811 (E): CA 55.419 55.419 57.041 -1.622 RESID 811 (E): CB 32.354 32.354 30.023 2.331 RESID 811 (E): H 7.244 7.244 7.918 -0.674 RESID 812 (L): N 126.910 126.910 125.001 1.909 RESID 812 (L): C 172.269 172.269 174.859 -2.590 RESID 812 (L): CA 50.511 50.511 51.271 -0.760 RESID 812 (L): CB 45.092 45.092 42.859 2.233 RESID 812 (L): H 9.168 9.168 8.515 0.653 RESID 813 (P): HA 4.437 4.437 4.591 -0.154 RESID 813 (P): C 176.755 176.755 175.737 1.018 RESID 813 (P): CA 62.546 62.546 63.059 -0.513 RESID 813 (P): CB 31.975 31.975 32.293 -0.318 RESID 814 (L): N 118.726 118.726 123.931 -5.205 RESID 814 (L): HA 4.646 4.646 4.588 0.058 RESID 814 (L): C 176.452 176.452 175.235 1.217 RESID 814 (L): CA 53.391 53.391 53.772 -0.381 RESID 814 (L): CB 46.896 46.896 45.906 0.990 RESID 814 (L): H 8.532 8.532 8.138 0.394 RESID 815 (Q): N 123.473 123.473 119.987 3.486 RESID 815 (Q): HA 4.751 4.751 4.537 0.214 RESID 815 (Q): C 174.820 174.820 174.450 0.370 RESID 815 (Q): CA 53.336 53.336 53.472 -0.136 RESID 815 (Q): CB 31.094 31.094 31.472 -0.378 RESID 815 (Q): H 8.938 8.938 8.498 0.440 RESID 816 (K): N 122.982 122.982 127.674 -4.692 RESID 816 (K): HA 3.115 3.115 3.821 -0.706 RESID 816 (K): C 177.030 177.030 176.898 0.132 RESID 816 (K): CA 58.676 58.676 58.384 0.292 RESID 816 (K): CB 32.242 32.242 31.885 0.357 RESID 816 (K): H 8.888 8.888 8.985 -0.097 RESID 817 (G): N 115.370 115.370 114.778 0.592 RESID 817 (G): C 174.271 174.271 174.075 0.196 RESID 817 (G): CA 44.661 44.661 44.538 0.123 RESID 817 (G): H 8.870 8.870 8.420 0.450 RESID 818 (D): N 123.102 123.102 122.692 0.410 RESID 818 (D): HA 4.329 4.329 4.533 -0.204 RESID 818 (D): C 175.076 175.076 176.148 -1.072 RESID 818 (D): CA 55.595 55.595 54.814 0.781 RESID 818 (D): CB 41.538 41.538 41.693 -0.155 RESID 818 (D): H 8.468 8.468 8.222 0.246 RESID 819 (I): N 121.053 121.053 124.780 -3.727 RESID 819 (I): HA 4.820 4.820 4.294 0.526 RESID 819 (I): C 175.630 175.630 175.610 0.020 RESID 819 (I): CA 58.602 58.602 59.295 -0.693 RESID 819 (I): CB 36.541 36.541 37.048 -0.507 RESID 819 (I): H 8.286 8.286 8.150 0.136 RESID 820 (V): N 124.554 124.554 119.164 5.390 RESID 820 (V): HA 4.679 4.679 5.031 -0.352 RESID 820 (V): C 172.751 172.751 174.062 -1.311 RESID 820 (V): CA 57.861 57.861 58.877 -1.016 RESID 820 (V): CB 34.372 34.372 35.423 -1.051 RESID 820 (V): H 8.717 8.717 8.315 0.402 RESID 821 (Y): N 120.296 120.296 121.458 -1.162 RESID 821 (Y): HA 4.803 4.803 4.573 0.230 RESID 821 (Y): C 175.760 175.760 175.223 0.537 RESID 821 (Y): CA 56.838 56.838 56.596 0.242 RESID 821 (Y): CB 40.132 40.132 39.301 0.831 RESID 821 (Y): H 8.360 8.360 8.238 0.122 RESID 822 (I): N 123.440 123.440 123.664 -0.224 RESID 822 (I): HA 3.865 3.865 4.262 -0.397 RESID 822 (I): C 176.541 176.541 175.486 1.055 RESID 822 (I): CA 62.327 62.327 59.166 3.160 RESID 822 (I): CB 39.429 39.429 36.473 2.956 RESID 822 (I): H 8.991 8.991 8.625 0.366 RESID 823 (Y): N 127.197 127.197 126.662 0.535 RESID 823 (Y): HA 5.068 5.068 4.578 0.490 RESID 823 (Y): C 176.327 176.327 175.207 1.120 RESID 823 (Y): CA 56.331 56.331 58.595 -2.264 RESID 823 (Y): CB 38.285 38.285 40.277 -1.992 RESID 823 (Y): H 9.699 9.699 8.290 1.409 RESID 824 (K): N 113.691 113.691 115.989 -2.298 RESID 824 (K): HA 4.664 4.664 4.824 -0.160 RESID 824 (K): C 174.044 174.044 174.413 -0.369 RESID 824 (K): CA 55.301 55.301 55.522 -0.221 RESID 824 (K): CB 35.104 35.104 35.115 -0.011 RESID 824 (K): H 7.904 7.904 7.470 0.434 RESID 825 (Q): N 122.998 122.998 121.633 1.365 RESID 825 (Q): HA 4.614 4.614 4.254 0.360 RESID 825 (Q): C 175.372 175.372 175.836 -0.464 RESID 825 (Q): CA 55.970 55.970 54.914 1.056 RESID 825 (Q): CB 29.014 29.014 29.241 -0.227 RESID 825 (Q): H 9.091 9.091 8.737 0.354 RESID 826 (I): N 126.911 126.911 126.524 0.387 RESID 826 (I): HA 3.950 3.950 3.943 0.007 RESID 826 (I): C 175.447 175.447 176.625 -1.178 RESID 826 (I): CA 62.062 62.062 63.405 -1.343 RESID 826 (I): CB 38.179 38.179 38.208 -0.029 RESID 826 (I): H 8.356 8.356 8.273 0.083 RESID 827 (D): N 118.575 118.575 115.728 2.847 RESID 827 (D): HA 4.419 4.419 4.780 -0.361 RESID 827 (D): C 175.673 175.673 175.123 0.550 RESID 827 (D): CA 53.255 53.255 52.153 1.102 RESID 827 (D): CB 40.120 40.120 42.958 -2.838 RESID 827 (D): H 7.952 7.952 7.940 0.012 RESID 828 (Q): N 113.633 113.633 118.517 -4.884 RESID 828 (Q): HA 3.872 3.872 4.012 -0.140 RESID 828 (Q): C 175.745 175.745 176.077 -0.332 RESID 828 (Q): CA 58.261 58.261 58.129 0.132 RESID 828 (Q): CB 28.498 28.498 28.796 -0.298 RESID 828 (Q): H 8.468 8.468 8.230 0.238 RESID 829 (N): N 114.412 114.412 113.854 0.558 RESID 829 (N): HA 4.742 4.742 4.740 0.002 RESID 829 (N): C 175.652 175.652 173.583 2.069 RESID 829 (N): CA 53.641 53.641 53.391 0.251 RESID 829 (N): CB 41.815 41.815 39.363 2.452 RESID 829 (N): H 8.799 8.799 7.903 0.896 RESID 830 (W): N 121.661 121.661 118.631 3.030 RESID 830 (W): HA 4.810 4.810 4.911 -0.101 RESID 830 (W): C 175.077 175.077 174.893 0.184 RESID 830 (W): CA 57.290 57.290 54.530 2.760 RESID 830 (W): CB 32.570 32.570 30.613 1.957 RESID 830 (W): H 8.033 8.033 7.297 0.736 RESID 831 (Y): N 120.163 120.163 121.295 -1.132 RESID 831 (Y): HA 5.045 5.045 4.685 0.360 RESID 831 (Y): C 173.672 173.672 173.188 0.484 RESID 831 (Y): CA 56.372 56.372 56.673 -0.301 RESID 831 (Y): CB 42.726 42.726 43.315 -0.589 RESID 831 (Y): H 8.721 8.721 8.893 -0.172 RESID 832 (E): N 117.935 117.935 120.518 -2.583 RESID 832 (E): HA 4.937 4.937 4.734 0.203 RESID 832 (E): C 176.121 176.121 174.773 1.348 RESID 832 (E): CA 54.404 54.404 54.107 0.297 RESID 832 (E): CB 33.955 33.955 34.043 -0.088 RESID 832 (E): H 8.696 8.696 8.352 0.344 RESID 833 (G): N 115.171 115.171 111.205 3.966 RESID 833 (G): C 168.962 168.962 171.965 -3.003 RESID 833 (G): CA 46.623 46.623 45.498 1.125 RESID 833 (G): H 9.063 9.063 8.084 0.979 RESID 834 (E): N 117.849 117.849 120.532 -2.683 RESID 834 (E): HA 5.689 5.689 5.659 0.030 RESID 834 (E): C 175.077 175.077 175.430 -0.353 RESID 834 (E): CA 53.966 53.966 54.633 -0.667 RESID 834 (E): CB 35.044 35.044 33.364 1.680 RESID 834 (E): H 8.708 8.708 8.727 -0.019 RESID 835 (H): N 120.973 120.973 124.460 -3.487 RESID 835 (H): HA 4.834 4.834 5.163 -0.329 RESID 835 (H): C 174.509 174.509 174.923 -0.414 RESID 835 (H): CA 56.249 56.249 55.223 1.026 RESID 835 (H): CB 33.211 33.211 33.275 -0.064 RESID 835 (H): H 8.799 8.799 9.509 -0.710 RESID 836 (H): N 125.728 125.728 126.275 -0.547 RESID 836 (H): HA 4.166 4.166 4.094 0.072 RESID 836 (H): C 175.012 175.012 174.343 0.669 RESID 836 (H): CA 55.689 55.689 57.251 -1.562 RESID 836 (H): CB 27.994 27.994 28.800 -0.806 RESID 836 (H): H 9.163 9.163 9.165 -0.002 RESID 837 (G): N 104.909 104.909 103.509 1.400 RESID 837 (G): C 173.235 173.235 173.841 -0.606 RESID 837 (G): CA 45.654 45.654 45.251 0.403 RESID 837 (G): H 9.070 9.070 8.439 0.631 RESID 838 (R): N 122.925 122.925 118.716 4.209 RESID 838 (R): HA 4.593 4.593 4.850 -0.257 RESID 838 (R): C 173.682 173.682 174.220 -0.538 RESID 838 (R): CA 54.881 54.881 54.783 0.098 RESID 838 (R): CB 32.058 32.058 34.227 -2.169 RESID 838 (R): H 7.814 7.814 8.247 -0.433 RESID 839 (V): N 123.572 123.572 121.209 2.363 RESID 839 (V): HA 5.134 5.134 5.288 -0.154 RESID 839 (V): C 177.296 177.296 174.768 2.528 RESID 839 (V): CA 60.200 60.200 60.131 0.069 RESID 839 (V): CB 33.994 33.994 34.403 -0.409 RESID 839 (V): H 8.360 8.360 8.660 -0.300 RESID 840 (G): N 114.006 114.006 113.986 0.020 RESID 840 (G): C 171.246 171.246 171.758 -0.512 RESID 840 (G): CA 45.896 45.896 45.123 0.773 RESID 840 (G): H 8.951 8.951 8.088 0.863 RESID 841 (I): N 112.496 112.496 115.671 -3.175 RESID 841 (I): HA 5.881 5.881 4.858 1.023 RESID 841 (I): C 176.120 176.120 173.636 2.484 RESID 841 (I): CA 59.367 59.367 58.477 0.890 RESID 841 (I): CB 40.917 40.917 41.897 -0.980 RESID 841 (I): H 8.434 8.434 7.790 0.644 RESID 842 (F): N 116.289 116.289 115.543 0.746 RESID 842 (F): HA 4.971 4.971 4.485 0.486 RESID 842 (F): C 171.777 171.777 172.423 -0.646 RESID 842 (F): CA 54.265 54.265 55.257 -0.992 RESID 842 (F): CB 37.515 37.515 38.871 -1.356 RESID 842 (F): H 8.408 8.408 7.948 0.460 RESID 843 (P): HA 3.934 3.934 5.157 -1.223 RESID 843 (P): C 178.228 178.228 178.401 -0.173 RESID 843 (P): CA 61.613 61.613 62.706 -1.093 RESID 843 (P): CB 31.395 31.395 31.990 -0.595 RESID 844 (R): N 122.291 122.291 124.644 -2.353 RESID 844 (R): HA 3.944 3.944 4.186 -0.242 RESID 844 (R): C 178.171 178.171 177.797 0.374 RESID 844 (R): CA 58.618 58.618 59.133 -0.515 RESID 844 (R): CB 30.297 30.297 29.360 0.937 RESID 844 (R): H 7.906 7.906 8.490 -0.584 RESID 845 (T): N 105.068 105.068 113.781 -8.713 RESID 845 (T): HA 4.159 4.159 4.240 -0.081 RESID 845 (T): C 175.363 175.363 174.180 1.183 RESID 845 (T): CA 63.035 63.035 64.129 -1.094 RESID 845 (T): CB 69.022 69.022 68.766 0.256 RESID 845 (T): H 7.907 7.907 8.294 -0.387 RESID 846 (Y): N 118.977 118.977 117.979 0.998 RESID 846 (Y): HA 4.535 4.535 4.870 -0.335 RESID 846 (Y): C 174.917 174.917 173.679 1.238 RESID 846 (Y): CA 58.751 58.751 56.184 2.567 RESID 846 (Y): CB 38.055 38.055 39.584 -1.529 RESID 846 (Y): H 7.611 7.611 8.212 -0.601 RESID 847 (I): N 113.230 113.230 113.755 -0.525 RESID 847 (I): HA 5.099 5.099 4.884 0.215 RESID 847 (I): C 174.141 174.141 174.518 -0.377 RESID 847 (I): CA 57.454 57.454 58.257 -0.803 RESID 847 (I): CB 42.191 42.191 41.758 0.433 RESID 847 (I): H 7.390 7.390 6.991 0.399 RESID 848 (E): N 121.909 121.909 118.061 3.848 RESID 848 (E): HA 4.548 4.548 4.557 -0.009 RESID 848 (E): C 175.193 175.193 175.374 -0.181 RESID 848 (E): CA 53.664 53.664 54.433 -0.769 RESID 848 (E): CB 32.624 32.624 32.845 -0.221 RESID 848 (E): H 8.786 8.786 8.639 0.147 RESID 849 (L): N 126.431 126.431 123.464 2.967 RESID 849 (L): HA 4.091 4.091 4.351 -0.260 RESID 849 (L): C 177.019 177.019 176.207 0.812 RESID 849 (L): CA 55.667 55.667 53.762 1.905 RESID 849 (L): CB 41.542 41.542 42.698 -1.156 RESID 849 (L): H 8.730 8.730 8.469 0.261 RESID 850 (L): N 123.942 123.942 125.644 -1.702 RESID 850 (L): HA 4.562 4.562 4.046 0.516 RESID 850 (L): C 174.453 174.453 174.119 0.334 RESID 850 (L): CA 52.805 52.805 54.598 -1.793 RESID 850 (L): CB 40.963 40.963 41.236 -0.273 RESID 850 (L): H 7.846 7.846 8.221 -0.375 RESID 852 (P): HA 4.329 4.329 4.319 0.010 RESID 852 (P): C 176.580 176.580 175.695 0.885 RESID 852 (P): CA 62.903 62.903 63.078 -0.175 RESID 852 (P): CB 31.765 31.765 32.121 -0.356 RESID 853 (A): N 124.102 124.102 125.185 -1.083 RESID 853 (A): HA 4.240 4.240 4.397 -0.157 RESID 853 (A): C 177.767 177.767 177.771 -0.004 RESID 853 (A): CA 52.258 52.258 51.399 0.859 RESID 853 (A): CB 19.516 19.516 20.939 -1.423 RESID 853 (A): H 8.354 8.354 8.187 0.167 RESID 854 (E): N 120.540 120.540 121.235 -0.695 RESID 854 (E): HA 4.203 4.203 4.118 0.085 RESID 854 (E): C 176.402 176.402 176.303 0.099 RESID 854 (E): CA 56.380 56.380 57.289 -0.909 RESID 854 (E): CB 30.432 30.432 28.702 1.730 RESID 854 (E): H 8.348 8.348 8.682 -0.334 RESID 855 (K): N 122.717 122.717 118.532 4.185 RESID 855 (K): HA 4.215 4.215 4.102 0.113 RESID 855 (K): C 176.078 176.078 176.381 -0.303 RESID 855 (K): CA 56.018 56.018 56.760 -0.742 RESID 855 (K): CB 33.187 33.187 32.026 1.161 RESID 855 (K): H 8.305 8.305 8.011 0.294 RESID 856 (A): N 125.584 125.584 122.697 2.887 RESID 856 (A): HA 4.241 4.241 4.481 -0.240 RESID 856 (A): C 177.276 177.276 175.714 1.562 RESID 856 (A): CA 52.046 52.046 51.541 0.505 RESID 856 (A): CB 19.294 19.294 20.181 -0.887 RESID 856 (A): H 8.219 8.219 7.425 0.794 RESID 857 (Q): N 121.223 121.223 123.210 -1.987 RESID 857 (Q): C 173.964 173.964 173.543 0.421 RESID 857 (Q): CA 53.490 53.490 52.881 0.609 RESID 857 (Q): CB 29.040 29.040 29.696 -0.656 RESID 857 (Q): H 8.333 8.333 8.544 -0.211 RESID 858 (P): HA 4.338 4.338 4.429 -0.091 RESID 858 (P): C 176.696 176.696 177.273 -0.577 RESID 858 (P): CA 62.910 62.910 62.775 0.135 RESID 858 (P): CB 32.075 32.075 32.544 -0.469 RESID 859 (K): N 121.891 121.891 122.086 -0.195 RESID 859 (K): HA 4.190 4.190 4.297 -0.107 RESID 859 (K): C 176.382 176.382 177.227 -0.845 RESID 859 (K): CA 56.130 56.130 57.280 -1.150 RESID 859 (K): CB 33.070 33.070 32.530 0.540 RESID 859 (K): H 8.355 8.355 8.523 -0.168 RESID 860 (K): N 123.002 123.002 118.739 4.263 RESID 860 (K): HA 4.245 4.245 4.132 0.113 RESID 860 (K): C 176.131 176.131 176.500 -0.369 RESID 860 (K): CA 55.852 55.852 57.841 -1.989 RESID 860 (K): CB 33.148 33.148 32.647 0.501 RESID 860 (K): H 8.267 8.267 7.959 0.308 RESID 861 (L): N 124.576 124.576 120.971 3.605 RESID 861 (L): HA 4.356 4.356 4.468 -0.112 RESID 861 (L): C 177.069 177.069 176.074 0.995 RESID 861 (L): CA 54.795 54.795 54.346 0.448 RESID 861 (L): CB 42.350 42.350 42.377 -0.028 RESID 861 (L): H 8.316 8.316 7.554 0.762 RESID 862 (T): N 117.878 117.878 119.384 -1.506 RESID 862 (T): HA 4.729 4.729 4.732 -0.003 RESID 862 (T): C 172.639 172.639 173.206 -0.567 RESID 862 (T): CA 59.644 59.644 59.603 0.041 RESID 862 (T): CB 69.476 69.476 68.453 1.023 RESID 862 (T): H 8.162 8.162 8.428 -0.266 RESID 863 (P): HA 4.368 4.368 4.548 -0.180 RESID 863 (P): C 176.753 176.753 175.937 0.816 RESID 863 (P): CA 63.192 63.192 62.882 0.310 RESID 863 (P): CB 32.058 32.058 32.463 -0.405 RESID 864 (V): N 120.359 120.359 121.151 -0.792 RESID 864 (V): HA 3.985 3.985 4.137 -0.152 RESID 864 (V): C 175.964 175.964 176.121 -0.157 RESID 864 (V): CA 62.342 62.342 62.831 -0.490 RESID 864 (V): CB 32.521 32.521 32.660 -0.139 RESID 864 (V): H 8.102 8.102 8.236 -0.134 RESID 865 (Q): N 124.642 124.642 120.878 3.764 RESID 865 (Q): HA 4.286 4.286 4.513 -0.227 RESID 865 (Q): C 175.443 175.443 175.155 0.288 RESID 865 (Q): CA 55.595 55.595 55.290 0.305 RESID 865 (Q): CB 29.739 29.739 29.659 0.080 RESID 865 (Q): H 8.333 8.333 7.919 0.414 RESID 866 (V): N 123.436 123.436 119.093 4.343 RESID 866 (V): HA 3.969 3.969 4.296 -0.327 RESID 866 (V): C 175.685 175.685 176.035 -0.350 RESID 866 (V): CA 62.398 62.398 61.651 0.747 RESID 866 (V): CB 32.832 32.832 32.512 0.320 RESID 866 (V): H 8.189 8.189 8.501 -0.312 RESID 867 (L): N 127.515 127.515 123.698 3.817 RESID 867 (L): HA 4.262 4.262 4.360 -0.098 RESID 867 (L): C 177.037 177.037 177.360 -0.323 RESID 867 (L): CA 55.688 55.688 55.637 0.051 RESID 867 (L): CB 42.552 42.552 41.705 0.848 RESID 867 (L): H 8.679 8.679 7.762 0.917 RESID 868 (E): N 120.794 120.794 122.237 -1.443 RESID 868 (E): HA 4.219 4.219 3.992 0.227 RESID 868 (E): C 175.353 175.353 174.888 0.465 RESID 868 (E): CA 55.753 55.753 57.469 -1.716 RESID 868 (E): CB 31.419 31.419 27.762 3.657 RESID 868 (E): H 8.272 8.272 8.992 -0.720 RESID 869 (Y): N 121.165 121.165 119.246 1.919 RESID 869 (Y): HA 4.700 4.700 4.993 -0.293 RESID 869 (Y): C 176.824 176.824 174.084 2.740 RESID 869 (Y): CA 56.809 56.809 57.111 -0.302 RESID 869 (Y): CB 38.650 38.650 41.485 -2.835 RESID 869 (Y): H 8.003 8.003 7.425 0.578 RESID 870 (G): N 104.958 104.958 113.718 -8.760 RESID 870 (G): C 173.846 173.846 171.788 2.058 RESID 870 (G): CA 44.219 44.219 44.441 -0.223 RESID 870 (G): H 8.590 8.590 7.598 0.992 RESID 871 (E): N 122.341 122.341 119.551 2.790 RESID 871 (E): HA 5.222 5.222 5.304 -0.082 RESID 871 (E): C 173.827 173.827 173.847 -0.020 RESID 871 (E): CA 55.859 55.859 54.356 1.503 RESID 871 (E): CB 34.934 34.934 33.940 0.994 RESID 871 (E): H 9.246 9.246 7.793 1.453 RESID 872 (A): N 126.709 126.709 126.784 -0.075 RESID 872 (A): HA 5.104 5.104 5.153 -0.049 RESID 872 (A): C 174.022 174.022 174.694 -0.672 RESID 872 (A): CA 50.135 50.135 50.728 -0.593 RESID 872 (A): CB 24.498 24.498 22.720 1.778 RESID 872 (A): H 9.266 9.266 8.962 0.304 RESID 873 (I): N 118.554 118.554 119.717 -1.163 RESID 873 (I): HA 4.614 4.614 4.996 -0.382 RESID 873 (I): C 176.132 176.132 175.160 0.972 RESID 873 (I): CA 58.788 58.788 59.228 -0.440 RESID 873 (I): CB 40.630 40.630 42.222 -1.592 RESID 873 (I): H 8.522 8.522 8.409 0.113 RESID 874 (A): N 129.739 129.739 130.927 -1.188 RESID 874 (A): HA 4.037 4.037 4.286 -0.249 RESID 874 (A): C 178.259 178.259 177.477 0.782 RESID 874 (A): CA 53.337 53.337 52.636 0.701 RESID 874 (A): CB 21.278 21.278 19.154 2.124 RESID 874 (A): H 8.608 8.608 8.325 0.283 RESID 875 (K): N 127.308 127.308 125.326 1.982 RESID 875 (K): HA 4.024 4.024 3.842 0.182 RESID 875 (K): C 174.098 174.098 176.390 -2.292 RESID 875 (K): CA 57.099 57.099 58.547 -1.448 RESID 875 (K): CB 33.984 33.984 32.586 1.398 RESID 875 (K): H 9.298 9.298 8.337 0.961 RESID 876 (F): N 113.423 113.423 116.898 -3.475 RESID 876 (F): HA 4.911 4.911 4.588 0.323 RESID 876 (F): C 174.050 174.050 175.262 -1.212 RESID 876 (F): CA 53.845 53.845 56.683 -2.838 RESID 876 (F): CB 43.742 43.742 41.127 2.615 RESID 876 (F): H 7.328 7.328 7.435 -0.107 RESID 877 (N): N 116.437 116.437 121.091 -4.654 RESID 877 (N): HA 4.789 4.789 4.714 0.075 RESID 877 (N): C 174.454 174.454 174.353 0.101 RESID 877 (N): CA 53.535 53.535 53.994 -0.459 RESID 877 (N): CB 38.207 38.207 38.888 -0.681 RESID 877 (N): H 8.666 8.666 8.654 0.012 RESID 878 (F): N 123.179 123.179 127.788 -4.609 RESID 878 (F): HA 4.665 4.665 4.722 -0.057 RESID 878 (F): C 173.027 173.027 172.895 0.132 RESID 878 (F): CA 56.104 56.104 56.407 -0.303 RESID 878 (F): CB 42.086 42.086 42.386 -0.300 RESID 878 (F): H 8.433 8.433 8.981 -0.548 RESID 879 (N): N 127.113 127.113 124.601 2.512 RESID 879 (N): HA 4.562 4.562 4.551 0.011 RESID 879 (N): C 173.174 173.174 174.196 -1.022 RESID 879 (N): CA 50.930 50.930 51.572 -0.642 RESID 879 (N): CB 39.387 39.387 38.984 0.403 RESID 879 (N): H 8.000 8.000 8.033 -0.033 RESID 880 (G): N 110.949 110.949 109.299 1.650 RESID 880 (G): C 173.383 173.383 174.167 -0.784 RESID 880 (G): CA 45.658 45.658 44.559 1.099 RESID 880 (G): H 7.997 7.997 8.115 -0.118 RESID 881 (D): N 122.408 122.408 120.881 1.527 RESID 881 (D): HA 4.633 4.633 4.664 -0.031 RESID 881 (D): C 176.286 176.286 176.119 0.167 RESID 881 (D): CA 55.196 55.196 54.989 0.207 RESID 881 (D): CB 43.140 43.140 41.444 1.696 RESID 881 (D): H 8.796 8.796 8.415 0.381 RESID 882 (T): N 108.354 108.354 111.067 -2.713 RESID 882 (T): HA 4.583 4.583 4.585 -0.002 RESID 882 (T): C 175.948 175.948 174.303 1.645 RESID 882 (T): CA 60.352 60.352 60.205 0.147 RESID 882 (T): CB 71.649 71.649 71.375 0.274 RESID 882 (T): H 7.541 7.541 7.312 0.229 RESID 883 (Q): N 118.622 118.622 119.838 -1.216 RESID 883 (Q): HA 4.152 4.152 4.206 -0.054 RESID 883 (Q): C 176.478 176.478 177.551 -1.073 RESID 883 (Q): CA 58.196 58.196 58.173 0.023 RESID 883 (Q): CB 28.669 28.669 28.450 0.219 RESID 883 (Q): H 8.710 8.710 8.646 0.064 RESID 884 (V): N 111.473 111.473 116.537 -5.064 RESID 884 (V): HA 4.207 4.207 3.770 0.437 RESID 884 (V): C 176.430 176.430 176.141 0.289 RESID 884 (V): CA 62.293 62.293 64.570 -2.277 RESID 884 (V): CB 31.924 31.924 32.054 -0.130 RESID 884 (V): H 7.260 7.260 7.928 -0.668 RESID 885 (E): N 121.794 121.794 118.201 3.593 RESID 885 (E): HA 4.908 4.908 4.616 0.292 RESID 885 (E): C 175.369 175.369 175.611 -0.242 RESID 885 (E): CA 55.310 55.310 55.233 0.077 RESID 885 (E): CB 31.789 31.789 29.948 1.841 RESID 885 (E): H 7.455 7.455 7.725 -0.270 RESID 886 (M): N 125.473 125.473 125.351 0.122 RESID 886 (M): HA 4.534 4.534 4.618 -0.084 RESID 886 (M): C 172.841 172.841 175.425 -2.584 RESID 886 (M): CA 54.129 54.129 55.641 -1.512 RESID 886 (M): CB 35.157 35.157 33.755 1.402 RESID 886 (M): H 8.996 8.996 8.631 0.365 RESID 887 (S): N 118.425 118.425 119.940 -1.515 RESID 887 (S): HA 4.402 4.402 4.411 -0.009 RESID 887 (S): C 174.667 174.667 173.534 1.133 RESID 887 (S): CA 58.612 58.612 57.869 0.743 RESID 887 (S): CB 64.186 64.186 64.161 0.025 RESID 887 (S): H 7.888 7.888 8.303 -0.415 RESID 888 (F): N 116.363 116.363 117.084 -0.721 RESID 888 (F): HA 4.514 4.514 4.929 -0.415 RESID 888 (F): C 174.756 174.756 173.529 1.227 RESID 888 (F): CA 56.536 56.536 56.723 -0.187 RESID 888 (F): CB 39.802 39.802 40.947 -1.145 RESID 888 (F): H 8.780 8.780 8.732 0.048 RESID 889 (R): N 121.944 121.944 119.750 2.194 RESID 889 (R): HA 4.972 4.972 4.894 0.078 RESID 889 (R): C 175.318 175.318 176.413 -1.095 RESID 889 (R): CA 53.298 53.298 54.161 -0.863 RESID 889 (R): CB 32.886 32.886 32.674 0.212 RESID 889 (R): H 10.187 10.187 8.707 1.480 RESID 890 (K): N 119.991 119.991 121.372 -1.381 RESID 890 (K): HA 3.248 3.248 3.909 -0.661 RESID 890 (K): C 176.504 176.504 177.952 -1.448 RESID 890 (K): CA 58.396 58.396 58.366 0.030 RESID 890 (K): CB 32.829 32.829 32.220 0.609 RESID 890 (K): H 8.360 8.360 8.427 -0.067 RESID 891 (G): N 113.950 113.950 115.093 -1.143 RESID 891 (G): C 174.298 174.298 174.385 -0.087 RESID 891 (G): CA 44.668 44.668 44.855 -0.187 RESID 891 (G): H 8.673 8.673 8.725 -0.052 RESID 892 (E): N 119.511 119.511 121.656 -2.145 RESID 892 (E): HA 4.116 4.116 4.333 -0.217 RESID 892 (E): C 174.618 174.618 176.063 -1.445 RESID 892 (E): CA 59.515 59.515 56.292 3.223 RESID 892 (E): CB 30.581 30.581 30.558 0.023 RESID 892 (E): H 7.856 7.856 7.896 -0.040 RESID 893 (R): N 122.979 122.979 121.092 1.887 RESID 893 (R): HA 4.597 4.597 4.773 -0.176 RESID 893 (R): C 174.836 174.836 175.974 -1.138 RESID 893 (R): CA 55.528 55.528 56.202 -0.674 RESID 893 (R): CB 31.040 31.040 31.588 -0.548 RESID 893 (R): H 8.120 8.120 8.504 -0.384 RESID 894 (I): N 122.659 122.659 123.345 -0.686 RESID 894 (I): HA 4.063 4.063 4.522 -0.459 RESID 894 (I): C 175.789 175.789 174.811 0.978 RESID 894 (I): CA 60.266 60.266 60.239 0.027 RESID 894 (I): CB 43.427 43.427 42.102 1.325 RESID 894 (I): H 8.586 8.586 9.158 -0.572 RESID 895 (T): N 124.709 124.709 121.768 2.941 RESID 895 (T): HA 4.441 4.441 4.791 -0.350 RESID 895 (T): C 174.124 174.124 174.273 -0.149 RESID 895 (T): CA 62.837 62.837 61.547 1.290 RESID 895 (T): CB 69.246 69.246 69.590 -0.344 RESID 895 (T): H 9.078 9.078 8.908 0.170 RESID 896 (L): N 122.648 122.648 128.193 -5.545 RESID 896 (L): HA 4.389 4.389 4.378 0.011 RESID 896 (L): C 174.836 174.836 176.522 -1.686 RESID 896 (L): H 8.583 8.583 8.206 0.377 RESID 897 (L): N 124.502 124.502 124.820 -0.318 RESID 897 (L): HA 4.332 4.332 4.743 -0.411 RESID 897 (L): C 176.645 176.645 177.700 -1.055 RESID 897 (L): CA 56.226 56.226 55.641 0.585 RESID 897 (L): CB 42.331 42.331 43.449 -1.118 RESID 897 (L): H 8.984 8.984 8.342 0.642 RESID 898 (R): N 108.422 108.422 116.629 -8.207 RESID 898 (R): HA 4.442 4.442 4.546 -0.104 RESID 898 (R): C 173.645 173.645 173.940 -0.295 RESID 898 (R): CA 55.241 55.241 55.240 0.001 RESID 898 (R): CB 31.609 31.609 33.960 -2.351 RESID 898 (R): H 7.413 7.413 7.575 -0.162 RESID 899 (Q): N 124.503 124.503 122.922 1.581 RESID 899 (Q): HA 4.192 4.192 4.600 -0.408 RESID 899 (Q): C 175.142 175.142 175.744 -0.602 RESID 899 (Q): CA 56.296 56.296 55.168 1.128 RESID 899 (Q): CB 28.489 28.489 30.012 -1.523 RESID 899 (Q): H 9.301 9.301 8.773 0.528 RESID 900 (V): N 129.109 129.109 125.887 3.222 RESID 900 (V): HA 3.666 3.666 3.770 -0.104 RESID 900 (V): C 175.298 175.298 176.634 -1.336 RESID 900 (V): CA 64.773 64.773 65.068 -0.295 RESID 900 (V): CB 32.821 32.821 32.176 0.645 RESID 900 (V): H 8.475 8.475 8.536 -0.061 RESID 901 (D): N 118.573 118.573 116.356 2.217 RESID 901 (D): HA 4.396 4.396 4.765 -0.369 RESID 901 (D): C 175.386 175.386 176.038 -0.652 RESID 901 (D): CA 53.300 53.300 54.397 -1.097 RESID 901 (D): CB 40.163 40.163 40.998 -0.835 RESID 901 (D): H 8.038 8.038 7.849 0.189 RESID 902 (E): N 114.492 114.492 118.678 -4.186 RESID 902 (E): HA 3.832 3.832 4.504 -0.672 RESID 902 (E): C 175.973 175.973 176.548 -0.575 RESID 902 (E): CA 59.095 59.095 57.147 1.948 RESID 902 (E): CB 29.507 29.507 31.691 -2.184 RESID 902 (E): H 8.784 8.784 8.597 0.187 RESID 903 (N): N 113.835 113.835 117.122 -3.287 RESID 903 (N): HA 4.864 4.864 4.841 0.023 RESID 903 (N): C 175.238 175.238 173.711 1.527 RESID 903 (N): CA 53.800 53.800 53.429 0.371 RESID 903 (N): CB 42.210 42.210 39.916 2.294 RESID 903 (N): H 8.763 8.763 7.980 0.783 RESID 904 (W): N 121.517 121.517 119.947 1.570 RESID 904 (W): HA 4.950 4.950 4.989 -0.039 RESID 904 (W): C 175.223 175.223 174.547 0.676 RESID 904 (W): CA 57.179 57.179 56.896 0.283 RESID 904 (W): CB 31.286 31.286 33.023 -1.736 RESID 904 (W): H 8.141 8.141 8.687 -0.546 RESID 905 (Y): N 121.365 121.365 116.710 4.655 RESID 905 (Y): HA 4.916 4.916 5.074 -0.158 RESID 905 (Y): C 173.702 173.702 172.606 1.096 RESID 905 (Y): CA 56.460 56.460 56.571 -0.111 RESID 905 (Y): CB 43.401 43.401 41.522 1.879 RESID 905 (Y): H 8.550 8.550 8.560 -0.010 RESID 906 (E): N 117.356 117.356 119.882 -2.526 RESID 906 (E): HA 4.885 4.885 4.645 0.240 RESID 906 (E): C 176.159 176.159 174.903 1.256 RESID 906 (E): CA 54.795 54.795 53.843 0.952 RESID 906 (E): CB 32.590 32.590 33.383 -0.793 RESID 906 (E): H 8.707 8.707 8.560 0.147 RESID 907 (G): N 114.506 114.506 109.105 5.401 RESID 907 (G): C 169.408 169.408 171.902 -2.494 RESID 907 (G): CA 45.734 45.734 45.017 0.717 RESID 907 (G): H 9.334 9.334 8.572 0.762 RESID 908 (R): N 114.660 114.660 116.269 -1.609 RESID 908 (R): HA 5.377 5.377 5.183 0.194 RESID 908 (R): C 173.981 173.981 174.960 -0.979 RESID 908 (R): CA 54.277 54.277 54.397 -0.120 RESID 908 (R): CB 34.589 34.589 33.952 0.637 RESID 908 (R): H 8.694 8.694 8.464 0.230 RESID 909 (I): N 124.579 124.579 121.796 2.783 RESID 909 (I): HA 4.919 4.919 4.397 0.522 RESID 909 (I): C 175.024 175.024 176.695 -1.671 RESID 909 (I): CA 56.699 56.699 58.402 -1.703 RESID 909 (I): CB 35.387 35.387 36.810 -1.423 RESID 909 (I): H 7.757 7.757 8.244 -0.487 RESID 910 (P): HA 4.629 4.629 4.403 0.226 RESID 910 (P): C 176.353 176.353 177.749 -1.396 RESID 910 (P): CA 52.798 52.798 64.694 -11.896 RESID 910 (P): CB 30.408 30.408 31.601 -1.193 RESID 911 (G): N 118.118 118.118 105.558 12.560 RESID 911 (G): C 173.987 173.987 174.412 -0.425 RESID 911 (G): CA 45.332 45.332 44.618 0.714 RESID 911 (G): H 7.869 7.869 8.006 -0.137 RESID 912 (T): N 109.041 109.041 111.932 -2.891 RESID 912 (T): HA 4.469 4.469 3.948 0.521 RESID 912 (T): C 174.144 174.144 174.011 0.133 RESID 912 (T): CA 60.194 60.194 63.440 -3.246 RESID 912 (T): CB 72.812 72.812 67.055 5.757 RESID 912 (T): H 7.743 7.743 7.986 -0.243 RESID 913 (S): N 126.292 126.292 116.292 10.000 RESID 913 (S): HA 4.671 4.671 4.540 0.131 RESID 913 (S): C 174.781 174.781 174.047 0.734 RESID 913 (S): CA 57.411 57.411 58.971 -1.560 RESID 913 (S): CB 63.258 63.258 65.472 -2.214 RESID 913 (S): H 7.896 7.896 8.652 -0.756 RESID 914 (R): N 124.284 124.284 120.521 3.763 RESID 914 (R): HA 4.253 4.253 4.715 -0.462 RESID 914 (R): C 174.712 174.712 173.783 0.929 RESID 914 (R): CA 56.960 56.960 55.687 1.274 RESID 914 (R): CB 30.694 30.694 33.899 -3.205 RESID 914 (R): H 8.631 8.631 7.691 0.940 RESID 915 (Q): N 124.297 124.297 121.128 3.169 RESID 915 (Q): HA 5.381 5.381 5.264 0.117 RESID 915 (Q): C 174.377 174.377 173.982 0.395 RESID 915 (Q): CA 55.566 55.566 54.855 0.711 RESID 915 (Q): CB 31.006 31.006 32.738 -1.732 RESID 915 (Q): H 8.054 8.054 8.633 -0.579 RESID 916 (G): N 112.028 112.028 109.839 2.189 RESID 916 (G): C 172.185 172.185 171.155 1.030 RESID 916 (G): CA 45.247 45.247 45.509 -0.262 RESID 916 (G): H 8.818 8.818 8.677 0.141 RESID 917 (I): N 113.634 113.634 115.525 -1.891 RESID 917 (I): HA 6.028 6.028 4.319 1.709 RESID 917 (I): C 176.584 176.584 173.356 3.228 RESID 917 (I): CA 59.979 59.979 58.303 1.676 RESID 917 (I): CB 41.225 41.225 40.325 0.900 RESID 917 (I): H 8.714 8.714 7.443 1.271 RESID 918 (F): N 115.806 115.806 118.067 -2.261 RESID 918 (F): C 170.959 170.959 172.861 -1.902 RESID 918 (F): CA 55.619 55.619 55.154 0.465 RESID 918 (F): CB 38.622 38.622 40.154 -1.532 RESID 918 (F): H 8.573 8.573 7.722 0.851 RESID 919 (P): HA 4.100 4.100 4.427 -0.327 RESID 919 (P): C 178.655 178.655 177.607 1.048 RESID 919 (P): CA 60.998 60.998 61.936 -0.938 RESID 919 (P): CB 31.210 31.210 31.800 -0.590 RESID 920 (I): N 123.677 123.677 123.667 0.010 RESID 920 (I): HA 3.691 3.691 3.813 -0.122 RESID 920 (I): C 176.798 176.798 177.721 -0.923 RESID 920 (I): CA 63.373 63.373 65.183 -1.810 RESID 920 (I): CB 38.851 38.851 37.563 1.288 RESID 920 (I): H 7.949 7.949 7.884 0.065 RESID 921 (T): N 106.993 106.993 113.949 -6.956 RESID 921 (T): HA 4.294 4.294 4.077 0.217 RESID 921 (T): C 175.639 175.639 176.022 -0.383 RESID 921 (T): CA 62.983 62.983 65.507 -2.524 RESID 921 (T): CB 69.104 69.104 68.347 0.757 RESID 921 (T): H 7.500 7.500 8.495 -0.995 RESID 922 (Y): N 118.600 118.600 120.770 -2.170 RESID 922 (Y): HA 4.640 4.640 4.957 -0.317 RESID 922 (Y): C 175.481 175.481 175.068 0.413 RESID 922 (Y): CA 59.448 59.448 57.536 1.912 RESID 922 (Y): CB 38.600 38.600 38.600 -0.000 RESID 922 (Y): H 7.836 7.836 7.778 0.058 RESID 923 (V): N 109.058 109.058 112.612 -3.554 RESID 923 (V): HA 4.959 4.959 4.858 0.101 RESID 923 (V): C 172.905 172.905 174.164 -1.259 RESID 923 (V): CA 58.490 58.490 59.010 -0.520 RESID 923 (V): CB 35.287 35.287 35.260 0.027 RESID 923 (V): H 7.701 7.701 7.941 -0.240 RESID 924 (D): N 120.115 120.115 122.131 -2.016 RESID 924 (D): HA 4.934 4.934 4.821 0.113 RESID 924 (D): C 175.863 175.863 175.013 0.850 RESID 924 (D): CA 52.934 52.934 51.964 0.970 RESID 924 (D): CB 42.263 42.263 42.831 -0.568 RESID 924 (D): H 8.658 8.658 8.516 0.142 RESID 925 (V): N 125.090 125.090 125.421 -0.331 RESID 925 (V): HA 3.679 3.679 3.905 -0.226 RESID 925 (V): C 175.620 175.620 175.479 0.141 RESID 925 (V): CA 64.215 64.215 62.824 1.391 RESID 925 (V): CB 31.721 31.721 31.849 -0.128 RESID 925 (V): H 8.911 8.911 8.598 0.313 RESID 926 (I): N 129.390 129.390 128.641 0.749 RESID 926 (I): HA 4.037 4.037 4.090 -0.053 RESID 926 (I): C 175.683 175.683 175.696 -0.013 RESID 926 (I): CA 61.578 61.578 62.031 -0.453 RESID 926 (I): CB 38.547 38.547 39.018 -0.471 RESID 926 (I): H 8.519 8.519 8.366 0.153 RESID 927 (K): N 122.060 122.060 120.566 1.494 RESID 927 (K): HA 4.612 4.612 4.495 0.117 RESID 927 (K): C 175.204 175.204 175.199 0.005 RESID 927 (K): CA 55.597 55.597 55.137 0.460 RESID 927 (K): CB 35.633 35.633 34.196 1.437 RESID 927 (K): H 8.017 8.017 7.449 0.568 RESID 928 (R): N 126.441 126.441 126.746 -0.305 RESID 928 (R): HA 4.427 4.427 4.334 0.093 RESID 928 (R): C 173.959 173.959 175.518 -1.559 RESID 928 (R): CA 55.488 55.488 55.190 0.298 RESID 928 (R): CB 29.713 29.713 29.541 0.172 RESID 928 (R): H 8.729 8.729 8.744 -0.015 RESID 929 (P): HA 4.513 4.513 4.599 -0.086 RESID 929 (P): CA 62.718 62.718 64.085 -1.367 RESID 929 (P): CB 31.616 31.616 32.205 -0.589 N HA C CA CB H RESID 791 (S): 3.124 -0.003 -0.969 -1.556 0.424 0.116 RESID 792 (G): 3.008 ----- -1.010 0.781 ----- 0.514 RESID 793 (S): -0.018 0.155 -0.470 -2.056 0.131 0.511 RESID 794 (E): 4.159 0.171 -1.670 -1.031 0.561 0.601 RESID 795 (M): 0.427 0.311 -1.314 -2.091 -0.626 -0.112 RESID 796 (R): 5.536 0.131 0.015 -0.637 -0.953 0.586 RESID 797 (P): ----- -0.094 0.530 -0.069 -0.168 ----- RESID 798 (A): -0.772 -0.148 -1.421 0.526 0.516 0.258 RESID 799 (R): -1.456 0.815 1.522 -0.736 0.696 0.847 RESID 800 (A): 0.409 0.448 1.571 0.525 -1.017 0.599 RESID 801 (K): 2.403 -0.466 -1.141 0.199 -0.539 0.581 RESID 802 (F): -3.544 0.104 -1.064 -3.737 0.888 -0.802 RESID 803 (D): -1.894 -0.097 1.192 1.391 -1.079 -0.180 RESID 804 (F): 4.911 0.420 -0.182 -1.090 -0.833 0.189 RESID 805 (K): 1.107 -0.219 -0.639 -0.166 -0.965 0.281 RESID 806 (A): -0.808 -0.269 0.546 -0.789 0.777 -1.102 RESID 807 (Q): -0.280 -0.001 -0.166 -0.237 0.721 -0.392 RESID 808 (T): -5.386 0.117 1.267 -1.623 0.925 -0.291 RESID 809 (L): -1.830 0.077 -0.221 -0.251 -0.238 0.107 RESID 810 (K): -2.977 0.129 0.716 -0.879 0.761 -0.423 RESID 811 (E): 2.108 0.464 -1.250 -1.622 2.331 -0.674 RESID 812 (L): 1.909 ----- -2.590 -0.760 2.233 0.653 RESID 813 (P): ----- -0.154 1.018 -0.513 -0.318 ----- RESID 814 (L): -5.205 0.058 1.217 -0.381 0.990 0.394 RESID 815 (Q): 3.486 0.214 0.370 -0.136 -0.378 0.440 RESID 816 (K): -4.692 -0.706 0.132 0.292 0.357 -0.097 RESID 817 (G): 0.592 ----- 0.196 0.123 ----- 0.450 RESID 818 (D): 0.410 -0.204 -1.072 0.781 -0.155 0.246 RESID 819 (I): -3.727 0.526 0.020 -0.693 -0.507 0.136 RESID 820 (V): 5.390 -0.352 -1.311 -1.016 -1.051 0.402 RESID 821 (Y): -1.162 0.230 0.537 0.242 0.831 0.122 RESID 822 (I): -0.224 -0.397 1.055 3.160 2.956 0.366 RESID 823 (Y): 0.535 0.490 1.120 -2.264 -1.992 1.409 RESID 824 (K): -2.298 -0.160 -0.369 -0.221 -0.011 0.434 RESID 825 (Q): 1.365 0.360 -0.464 1.056 -0.227 0.354 RESID 826 (I): 0.387 0.007 -1.178 -1.343 -0.029 0.083 RESID 827 (D): 2.847 -0.361 0.550 1.102 -2.838 0.012 RESID 828 (Q): -4.884 -0.140 -0.332 0.132 -0.298 0.238 RESID 829 (N): 0.558 0.002 2.069 0.251 2.452 0.896 RESID 830 (W): 3.030 -0.101 0.184 2.760 1.957 0.736 RESID 831 (Y): -1.132 0.360 0.484 -0.301 -0.589 -0.172 RESID 832 (E): -2.583 0.203 1.348 0.297 -0.088 0.344 RESID 833 (G): 3.966 ----- -3.003 1.125 ----- 0.979 RESID 834 (E): -2.683 0.030 -0.353 -0.667 1.680 -0.019 RESID 835 (H): -3.487 -0.329 -0.414 1.026 -0.064 -0.710 RESID 836 (H): -0.547 0.072 0.669 -1.562 -0.806 -0.002 RESID 837 (G): 1.400 ----- -0.606 0.403 ----- 0.631 RESID 838 (R): 4.209 -0.257 -0.538 0.098 -2.169 -0.433 RESID 839 (V): 2.363 -0.154 2.528 0.069 -0.409 -0.300 RESID 840 (G): 0.020 ----- -0.512 0.773 ----- 0.863 RESID 841 (I): -3.175 1.023 2.484 0.890 -0.980 0.644 RESID 842 (F): 0.746 0.486 -0.646 -0.992 -1.356 0.460 RESID 843 (P): ----- -1.223 -0.173 -1.093 -0.595 ----- RESID 844 (R): -2.353 -0.242 0.374 -0.515 0.937 -0.584 RESID 845 (T): -8.713 -0.081 1.183 -1.094 0.256 -0.387 RESID 846 (Y): 0.998 -0.335 1.238 2.567 -1.529 -0.601 RESID 847 (I): -0.525 0.215 -0.377 -0.803 0.433 0.399 RESID 848 (E): 3.848 -0.009 -0.181 -0.769 -0.221 0.147 RESID 849 (L): 2.967 -0.260 0.812 1.905 -1.156 0.261 RESID 850 (L): -1.702 0.516 0.334 -1.793 -0.273 -0.375 RESID 852 (P): ----- 0.010 0.885 -0.175 -0.356 ----- RESID 853 (A): -1.083 -0.157 -0.004 0.859 -1.423 0.167 RESID 854 (E): -0.695 0.085 0.099 -0.909 1.730 -0.334 RESID 855 (K): 4.185 0.113 -0.303 -0.742 1.161 0.294 RESID 856 (A): 2.887 -0.240 1.562 0.505 -0.887 0.794 RESID 857 (Q): -1.987 ----- 0.421 0.609 -0.656 -0.211 RESID 858 (P): ----- -0.091 -0.577 0.135 -0.469 ----- RESID 859 (K): -0.195 -0.107 -0.845 -1.150 0.540 -0.168 RESID 860 (K): 4.263 0.113 -0.369 -1.989 0.501 0.308 RESID 861 (L): 3.605 -0.112 0.995 0.448 -0.028 0.762 RESID 862 (T): -1.506 -0.003 -0.567 0.041 1.023 -0.266 RESID 863 (P): ----- -0.180 0.816 0.310 -0.405 ----- RESID 864 (V): -0.792 -0.152 -0.157 -0.490 -0.139 -0.134 RESID 865 (Q): 3.764 -0.227 0.288 0.305 0.080 0.414 RESID 866 (V): 4.343 -0.327 -0.350 0.747 0.320 -0.312 RESID 867 (L): 3.817 -0.098 -0.323 0.051 0.848 0.917 RESID 868 (E): -1.443 0.227 0.465 -1.716 3.657 -0.720 RESID 869 (Y): 1.919 -0.293 2.740 -0.302 -2.835 0.578 RESID 870 (G): -8.760 ----- 2.058 -0.223 ----- 0.992 RESID 871 (E): 2.790 -0.082 -0.020 1.503 0.994 1.453 RESID 872 (A): -0.075 -0.049 -0.672 -0.593 1.778 0.304 RESID 873 (I): -1.163 -0.382 0.972 -0.440 -1.592 0.113 RESID 874 (A): -1.188 -0.249 0.782 0.701 2.124 0.283 RESID 875 (K): 1.982 0.182 -2.292 -1.448 1.398 0.961 RESID 876 (F): -3.475 0.323 -1.212 -2.838 2.615 -0.107 RESID 877 (N): -4.654 0.075 0.101 -0.459 -0.681 0.012 RESID 878 (F): -4.609 -0.057 0.132 -0.303 -0.300 -0.548 RESID 879 (N): 2.512 0.011 -1.022 -0.642 0.403 -0.033 RESID 880 (G): 1.650 ----- -0.784 1.099 ----- -0.118 RESID 881 (D): 1.527 -0.031 0.167 0.207 1.696 0.381 RESID 882 (T): -2.713 -0.002 1.645 0.147 0.274 0.229 RESID 883 (Q): -1.216 -0.054 -1.073 0.023 0.219 0.064 RESID 884 (V): -5.064 0.437 0.289 -2.277 -0.130 -0.668 RESID 885 (E): 3.593 0.292 -0.242 0.077 1.841 -0.270 RESID 886 (M): 0.122 -0.084 -2.584 -1.512 1.402 0.365 RESID 887 (S): -1.515 -0.009 1.133 0.743 0.025 -0.415 RESID 888 (F): -0.721 -0.415 1.227 -0.187 -1.145 0.048 RESID 889 (R): 2.194 0.078 -1.095 -0.863 0.212 1.480 RESID 890 (K): -1.381 -0.661 -1.448 0.030 0.609 -0.067 RESID 891 (G): -1.143 ----- -0.087 -0.187 ----- -0.052 RESID 892 (E): -2.145 -0.217 -1.445 3.223 0.023 -0.040 RESID 893 (R): 1.887 -0.176 -1.138 -0.674 -0.548 -0.384 RESID 894 (I): -0.686 -0.459 0.978 0.027 1.325 -0.572 RESID 895 (T): 2.941 -0.350 -0.149 1.290 -0.344 0.170 RESID 896 (L): -5.545 0.011 -1.686 ----- ----- 0.377 RESID 897 (L): -0.318 -0.411 -1.055 0.585 -1.118 0.642 RESID 898 (R): -8.207 -0.104 -0.295 0.001 -2.351 -0.162 RESID 899 (Q): 1.581 -0.408 -0.602 1.128 -1.523 0.528 RESID 900 (V): 3.222 -0.104 -1.336 -0.295 0.645 -0.061 RESID 901 (D): 2.217 -0.369 -0.652 -1.097 -0.835 0.189 RESID 902 (E): -4.186 -0.672 -0.575 1.948 -2.184 0.187 RESID 903 (N): -3.287 0.023 1.527 0.371 2.294 0.783 RESID 904 (W): 1.570 -0.039 0.676 0.283 -1.736 -0.546 RESID 905 (Y): 4.655 -0.158 1.096 -0.111 1.879 -0.010 RESID 906 (E): -2.526 0.240 1.256 0.952 -0.793 0.147 RESID 907 (G): 5.401 ----- -2.494 0.717 ----- 0.762 RESID 908 (R): -1.609 0.194 -0.979 -0.120 0.637 0.230 RESID 909 (I): 2.783 0.522 -1.671 -1.703 -1.423 -0.487 RESID 910 (P): ----- 0.226 -1.396 -11.896 -1.193 ----- RESID 911 (G): 12.560 ----- -0.425 0.714 ----- -0.137 RESID 912 (T): -2.891 0.521 0.133 -3.246 5.757 -0.243 RESID 913 (S): 10.000 0.131 0.734 -1.560 -2.214 -0.756 RESID 914 (R): 3.763 -0.462 0.929 1.274 -3.205 0.940 RESID 915 (Q): 3.169 0.117 0.395 0.711 -1.732 -0.579 RESID 916 (G): 2.189 ----- 1.030 -0.262 ----- 0.141 RESID 917 (I): -1.891 1.709 3.228 1.676 0.900 1.271 RESID 918 (F): -2.261 ----- -1.902 0.465 -1.532 0.851 RESID 919 (P): ----- -0.327 1.048 -0.938 -0.590 ----- RESID 920 (I): 0.010 -0.122 -0.923 -1.810 1.288 0.065 RESID 921 (T): -6.956 0.217 -0.383 -2.524 0.757 -0.995 RESID 922 (Y): -2.170 -0.317 0.413 1.912 -0.000 0.058 RESID 923 (V): -3.554 0.101 -1.259 -0.520 0.027 -0.240 RESID 924 (D): -2.016 0.113 0.850 0.970 -0.568 0.142 RESID 925 (V): -0.331 -0.226 0.141 1.391 -0.128 0.313 RESID 926 (I): 0.749 -0.053 -0.013 -0.453 -0.471 0.153 RESID 927 (K): 1.494 0.117 0.005 0.460 1.437 0.568 RESID 928 (R): -0.305 0.093 -1.559 0.298 0.172 -0.015 RESID 929 (P): ----- -0.086 ----- -1.367 -0.589 ----- DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 129 Average Difference: -0.072 +/- 3.369 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 147 Average Difference: 0.026 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 137 Average Difference: 0.037 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 138 Average Difference: 0.236 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 127 Average Difference: -0.071 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 129 Average Difference: -0.151 +/- 0.508 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.229 0.167 RESID 790 (M): CA 55.378 55.378 56.564 -1.186 RESID 790 (M): CB 32.960 32.960 33.229 -0.269 RESID 791 (S): N 118.373 118.373 114.865 3.508 RESID 791 (S): HA 4.362 4.362 4.614 -0.252 RESID 791 (S): C 175.043 175.043 175.510 -0.467 RESID 791 (S): CA 58.532 58.532 56.669 1.863 RESID 791 (S): CB 63.749 63.749 65.189 -1.440 RESID 791 (S): H 8.657 8.657 8.478 0.179 RESID 792 (G): N 111.254 111.254 111.550 -0.296 RESID 792 (G): C 174.362 174.362 174.675 -0.313 RESID 792 (G): CA 45.539 45.539 45.888 -0.349 RESID 792 (G): H 8.560 8.560 8.519 0.041 RESID 793 (S): N 115.369 115.369 115.560 -0.191 RESID 793 (S): HA 4.409 4.409 4.647 -0.238 RESID 793 (S): C 174.396 174.396 173.227 1.169 RESID 793 (S): CA 58.485 58.485 57.837 0.649 RESID 793 (S): CB 63.845 63.845 63.955 -0.110 RESID 793 (S): H 8.102 8.102 7.790 0.312 RESID 794 (E): N 122.660 122.660 125.777 -3.117 RESID 794 (E): HA 4.210 4.210 4.706 -0.496 RESID 794 (E): C 175.970 175.970 174.958 1.012 RESID 794 (E): CA 56.849 56.849 55.883 0.966 RESID 794 (E): CB 30.261 30.261 32.628 -2.367 RESID 794 (E): H 8.565 8.565 8.666 -0.101 RESID 795 (M): N 119.544 119.544 117.897 1.647 RESID 795 (M): HA 4.653 4.653 5.248 -0.595 RESID 795 (M): C 175.590 175.590 174.999 0.591 RESID 795 (M): CA 55.135 55.135 54.852 0.283 RESID 795 (M): CB 32.378 32.378 36.460 -4.082 RESID 795 (M): H 8.156 8.156 8.502 -0.346 RESID 796 (R): N 122.177 122.177 120.286 1.891 RESID 796 (R): HA 4.911 4.911 4.898 0.013 RESID 796 (R): C 173.378 173.378 173.925 -0.547 RESID 796 (R): CA 52.935 52.935 53.681 -0.746 RESID 796 (R): CB 32.172 32.172 31.342 0.830 RESID 796 (R): H 8.358 8.358 8.524 -0.166 RESID 797 (P): HA 4.696 4.696 4.169 0.527 RESID 797 (P): C 175.805 175.805 175.544 0.261 RESID 797 (P): CA 62.157 62.157 62.967 -0.810 RESID 797 (P): CB 32.377 32.377 32.023 0.354 RESID 798 (A): N 123.383 123.383 124.397 -1.014 RESID 798 (A): HA 4.699 4.699 4.845 -0.146 RESID 798 (A): C 173.534 173.534 174.944 -1.410 RESID 798 (A): CA 50.823 50.823 50.324 0.499 RESID 798 (A): CB 23.723 23.723 23.480 0.243 RESID 798 (A): H 8.820 8.820 8.578 0.242 RESID 799 (R): N 118.968 118.968 120.808 -1.840 RESID 799 (R): HA 5.341 5.341 4.838 0.503 RESID 799 (R): C 176.215 176.215 174.717 1.498 RESID 799 (R): CA 53.122 53.122 53.911 -0.789 RESID 799 (R): CB 34.439 34.439 33.950 0.489 RESID 799 (R): H 8.803 8.803 8.013 0.790 RESID 800 (A): N 128.073 128.073 128.439 -0.366 RESID 800 (A): HA 4.537 4.537 4.071 0.466 RESID 800 (A): C 178.146 178.146 177.340 0.806 RESID 800 (A): CA 52.208 52.208 51.366 0.842 RESID 800 (A): CB 18.654 18.654 19.963 -1.309 RESID 800 (A): H 9.037 9.037 8.790 0.247 RESID 801 (K): N 127.334 127.334 123.883 3.451 RESID 801 (K): HA 3.758 3.758 4.371 -0.613 RESID 801 (K): C 174.213 174.213 175.927 -1.714 RESID 801 (K): CA 57.344 57.344 56.668 0.676 RESID 801 (K): CB 33.647 33.647 33.890 -0.243 RESID 801 (K): H 9.291 9.291 9.047 0.244 RESID 802 (F): N 111.696 111.696 117.375 -5.679 RESID 802 (F): HA 4.741 4.741 4.742 -0.001 RESID 802 (F): C 173.408 173.408 174.418 -1.010 RESID 802 (F): CA 53.369 53.369 57.004 -3.635 RESID 802 (F): CB 43.242 43.242 43.465 -0.223 RESID 802 (F): H 7.069 7.069 7.828 -0.759 RESID 803 (D): N 117.498 117.498 121.110 -3.612 RESID 803 (D): HA 4.524 4.524 4.902 -0.378 RESID 803 (D): C 175.782 175.782 175.135 0.647 RESID 803 (D): CA 54.726 54.726 54.075 0.651 RESID 803 (D): CB 41.154 41.154 41.635 -0.481 RESID 803 (D): H 8.339 8.339 8.628 -0.289 RESID 804 (F): N 123.264 123.264 127.558 -4.294 RESID 804 (F): HA 4.992 4.992 4.752 0.240 RESID 804 (F): C 173.750 173.750 173.733 0.017 RESID 804 (F): CA 56.221 56.221 56.407 -0.186 RESID 804 (F): CB 42.132 42.132 42.007 0.125 RESID 804 (F): H 9.223 9.223 8.885 0.338 RESID 805 (K): N 129.548 129.548 128.290 1.258 RESID 805 (K): HA 4.121 4.121 4.162 -0.041 RESID 805 (K): C 174.042 174.042 174.453 -0.411 RESID 805 (K): CA 54.368 54.368 55.397 -1.029 RESID 805 (K): CB 31.781 31.781 33.594 -1.813 RESID 805 (K): H 8.125 8.125 8.186 -0.061 RESID 806 (A): N 127.231 127.231 126.051 1.180 RESID 806 (A): HA 3.882 3.882 4.050 -0.168 RESID 806 (A): C 178.066 178.066 177.360 0.706 RESID 806 (A): CA 51.598 51.598 51.940 -0.341 RESID 806 (A): CB 20.505 20.505 19.070 1.435 RESID 806 (A): H 7.291 7.291 8.170 -0.879 RESID 807 (Q): N 121.482 121.482 122.204 -0.722 RESID 807 (Q): HA 4.326 4.326 4.392 -0.066 RESID 807 (Q): C 175.927 175.927 176.395 -0.468 RESID 807 (Q): CA 56.206 56.206 56.451 -0.245 RESID 807 (Q): CB 30.942 30.942 29.605 1.337 RESID 807 (Q): H 9.375 9.375 8.938 0.437 RESID 808 (T): N 108.842 108.842 110.186 -1.344 RESID 808 (T): HA 4.661 4.661 4.591 0.070 RESID 808 (T): C 175.262 175.262 175.664 -0.402 RESID 808 (T): CA 59.313 59.313 59.982 -0.669 RESID 808 (T): CB 71.810 71.810 71.587 0.223 RESID 808 (T): H 7.472 7.472 7.664 -0.192 RESID 809 (L): N 119.518 119.518 121.480 -1.962 RESID 809 (L): HA 4.200 4.200 4.065 0.135 RESID 809 (L): C 177.895 177.895 177.446 0.449 RESID 809 (L): CA 57.087 57.087 57.774 -0.687 RESID 809 (L): CB 41.901 41.901 41.728 0.173 RESID 809 (L): H 8.387 8.387 8.576 -0.189 RESID 810 (K): N 115.587 115.587 115.456 0.131 RESID 810 (K): HA 4.230 4.230 4.096 0.134 RESID 810 (K): C 177.172 177.172 176.259 0.913 RESID 810 (K): CA 56.807 56.807 57.328 -0.521 RESID 810 (K): CB 33.059 33.059 32.285 0.774 RESID 810 (K): H 7.707 7.707 8.213 -0.506 RESID 811 (E): N 119.522 119.522 117.395 2.127 RESID 811 (E): HA 4.699 4.699 4.725 -0.026 RESID 811 (E): C 174.240 174.240 175.057 -0.817 RESID 811 (E): CA 55.419 55.419 55.229 0.190 RESID 811 (E): CB 32.354 32.354 32.421 -0.067 RESID 811 (E): H 7.244 7.244 7.592 -0.348 RESID 812 (L): N 126.910 126.910 119.672 7.238 RESID 812 (L): C 172.269 172.269 174.437 -2.168 RESID 812 (L): CA 50.511 50.511 51.043 -0.532 RESID 812 (L): CB 45.092 45.092 42.536 2.556 RESID 812 (L): H 9.168 9.168 8.466 0.702 RESID 813 (P): HA 4.437 4.437 4.784 -0.347 RESID 813 (P): C 176.755 176.755 175.404 1.351 RESID 813 (P): CA 62.546 62.546 62.612 -0.066 RESID 813 (P): CB 31.975 31.975 32.773 -0.798 RESID 814 (L): N 118.726 118.726 121.679 -2.953 RESID 814 (L): HA 4.646 4.646 4.764 -0.118 RESID 814 (L): C 176.452 176.452 175.421 1.031 RESID 814 (L): CA 53.391 53.391 53.823 -0.432 RESID 814 (L): CB 46.896 46.896 47.060 -0.164 RESID 814 (L): H 8.532 8.532 8.843 -0.311 RESID 815 (Q): N 123.473 123.473 121.541 1.932 RESID 815 (Q): HA 4.751 4.751 4.988 -0.237 RESID 815 (Q): C 174.820 174.820 175.012 -0.192 RESID 815 (Q): CA 53.336 53.336 53.281 0.055 RESID 815 (Q): CB 31.094 31.094 32.609 -1.515 RESID 815 (Q): H 8.938 8.938 8.496 0.442 RESID 816 (K): N 122.982 122.982 126.991 -4.009 RESID 816 (K): HA 3.115 3.115 3.872 -0.757 RESID 816 (K): C 177.030 177.030 176.552 0.478 RESID 816 (K): CA 58.676 58.676 58.118 0.558 RESID 816 (K): CB 32.242 32.242 31.133 1.109 RESID 816 (K): H 8.888 8.888 9.008 -0.120 RESID 817 (G): N 115.370 115.370 114.248 1.122 RESID 817 (G): C 174.271 174.271 174.495 -0.224 RESID 817 (G): CA 44.661 44.661 44.655 0.006 RESID 817 (G): H 8.870 8.870 8.985 -0.115 RESID 818 (D): N 123.102 123.102 121.902 1.200 RESID 818 (D): HA 4.329 4.329 4.397 -0.068 RESID 818 (D): C 175.076 175.076 175.526 -0.450 RESID 818 (D): CA 55.595 55.595 54.757 0.838 RESID 818 (D): CB 41.538 41.538 41.578 -0.040 RESID 818 (D): H 8.468 8.468 8.320 0.148 RESID 819 (I): N 121.053 121.053 124.493 -3.440 RESID 819 (I): HA 4.820 4.820 4.535 0.285 RESID 819 (I): C 175.630 175.630 175.444 0.186 RESID 819 (I): CA 58.602 58.602 58.703 -0.101 RESID 819 (I): CB 36.541 36.541 37.412 -0.871 RESID 819 (I): H 8.286 8.286 8.294 -0.008 RESID 820 (V): N 124.554 124.554 121.775 2.779 RESID 820 (V): HA 4.679 4.679 4.885 -0.206 RESID 820 (V): C 172.751 172.751 174.236 -1.485 RESID 820 (V): CA 57.861 57.861 58.899 -1.038 RESID 820 (V): CB 34.372 34.372 34.104 0.268 RESID 820 (V): H 8.717 8.717 8.434 0.283 RESID 821 (Y): N 120.296 120.296 122.327 -2.031 RESID 821 (Y): HA 4.803 4.803 4.597 0.206 RESID 821 (Y): C 175.760 175.760 175.001 0.759 RESID 821 (Y): CA 56.838 56.838 56.775 0.063 RESID 821 (Y): CB 40.132 40.132 40.205 -0.073 RESID 821 (Y): H 8.360 8.360 8.177 0.183 RESID 822 (I): N 123.440 123.440 123.045 0.395 RESID 822 (I): HA 3.865 3.865 4.514 -0.649 RESID 822 (I): C 176.541 176.541 176.102 0.439 RESID 822 (I): CA 62.327 62.327 58.947 3.380 RESID 822 (I): CB 39.429 39.429 37.100 2.329 RESID 822 (I): H 8.991 8.991 8.016 0.975 RESID 823 (Y): N 127.197 127.197 125.586 1.611 RESID 823 (Y): HA 5.068 5.068 4.657 0.411 RESID 823 (Y): C 176.327 176.327 176.048 0.279 RESID 823 (Y): CA 56.331 56.331 58.476 -2.145 RESID 823 (Y): CB 38.285 38.285 40.454 -2.169 RESID 823 (Y): H 9.699 9.699 8.246 1.453 RESID 824 (K): N 113.691 113.691 117.063 -3.372 RESID 824 (K): HA 4.664 4.664 4.534 0.130 RESID 824 (K): C 174.044 174.044 173.578 0.466 RESID 824 (K): CA 55.301 55.301 54.974 0.327 RESID 824 (K): CB 35.104 35.104 34.896 0.208 RESID 824 (K): H 7.904 7.904 7.377 0.527 RESID 825 (Q): N 122.998 122.998 121.169 1.829 RESID 825 (Q): HA 4.614 4.614 3.896 0.718 RESID 825 (Q): C 175.372 175.372 175.756 -0.384 RESID 825 (Q): CA 55.970 55.970 54.656 1.314 RESID 825 (Q): CB 29.014 29.014 29.194 -0.180 RESID 825 (Q): H 9.091 9.091 8.501 0.590 RESID 826 (I): N 126.911 126.911 125.938 0.973 RESID 826 (I): HA 3.950 3.950 3.906 0.044 RESID 826 (I): C 175.447 175.447 176.673 -1.226 RESID 826 (I): CA 62.062 62.062 63.390 -1.328 RESID 826 (I): CB 38.179 38.179 38.157 0.022 RESID 826 (I): H 8.356 8.356 8.102 0.254 RESID 827 (D): N 118.575 118.575 115.907 2.668 RESID 827 (D): HA 4.419 4.419 4.855 -0.436 RESID 827 (D): C 175.673 175.673 175.216 0.457 RESID 827 (D): CA 53.255 53.255 52.541 0.714 RESID 827 (D): CB 40.120 40.120 42.810 -2.690 RESID 827 (D): H 7.952 7.952 8.029 -0.077 RESID 828 (Q): N 113.633 113.633 117.202 -3.569 RESID 828 (Q): HA 3.872 3.872 4.100 -0.228 RESID 828 (Q): C 175.745 175.745 176.726 -0.981 RESID 828 (Q): CA 58.261 58.261 58.996 -0.735 RESID 828 (Q): CB 28.498 28.498 28.782 -0.284 RESID 828 (Q): H 8.468 8.468 8.338 0.130 RESID 829 (N): N 114.412 114.412 115.628 -1.216 RESID 829 (N): HA 4.742 4.742 4.768 -0.026 RESID 829 (N): C 175.652 175.652 173.596 2.056 RESID 829 (N): CA 53.641 53.641 52.502 1.139 RESID 829 (N): CB 41.815 41.815 39.402 2.413 RESID 829 (N): H 8.799 8.799 8.058 0.741 RESID 830 (W): N 121.661 121.661 118.898 2.763 RESID 830 (W): HA 4.810 4.810 5.103 -0.293 RESID 830 (W): C 175.077 175.077 175.391 -0.314 RESID 830 (W): CA 57.290 57.290 54.415 2.875 RESID 830 (W): CB 32.570 32.570 30.238 2.332 RESID 830 (W): H 8.033 8.033 7.528 0.505 RESID 831 (Y): N 120.163 120.163 121.325 -1.162 RESID 831 (Y): HA 5.045 5.045 4.668 0.377 RESID 831 (Y): C 173.672 173.672 173.219 0.453 RESID 831 (Y): CA 56.372 56.372 56.690 -0.317 RESID 831 (Y): CB 42.726 42.726 43.072 -0.346 RESID 831 (Y): H 8.721 8.721 9.274 -0.553 RESID 832 (E): N 117.935 117.935 120.187 -2.252 RESID 832 (E): HA 4.937 4.937 4.594 0.343 RESID 832 (E): C 176.121 176.121 174.818 1.303 RESID 832 (E): CA 54.404 54.404 54.178 0.225 RESID 832 (E): CB 33.955 33.955 33.839 0.116 RESID 832 (E): H 8.696 8.696 8.004 0.692 RESID 833 (G): N 115.171 115.171 111.485 3.686 RESID 833 (G): C 168.962 168.962 172.110 -3.148 RESID 833 (G): CA 46.623 46.623 45.449 1.175 RESID 833 (G): H 9.063 9.063 8.164 0.899 RESID 834 (E): N 117.849 117.849 120.492 -2.643 RESID 834 (E): HA 5.689 5.689 5.647 0.042 RESID 834 (E): C 175.077 175.077 174.855 0.222 RESID 834 (E): CA 53.966 53.966 54.191 -0.225 RESID 834 (E): CB 35.044 35.044 34.004 1.040 RESID 834 (E): H 8.708 8.708 8.829 -0.121 RESID 835 (H): N 120.973 120.973 124.660 -3.687 RESID 835 (H): HA 4.834 4.834 5.092 -0.258 RESID 835 (H): C 174.509 174.509 174.261 0.248 RESID 835 (H): CA 56.249 56.249 56.506 -0.257 RESID 835 (H): CB 33.211 33.211 32.567 0.644 RESID 835 (H): H 8.799 8.799 9.209 -0.410 RESID 836 (H): N 125.728 125.728 126.230 -0.502 RESID 836 (H): HA 4.166 4.166 4.186 -0.020 RESID 836 (H): C 175.012 175.012 174.588 0.424 RESID 836 (H): CA 55.689 55.689 56.796 -1.107 RESID 836 (H): CB 27.994 27.994 28.413 -0.419 RESID 836 (H): H 9.163 9.163 9.274 -0.111 RESID 837 (G): N 104.909 104.909 104.687 0.222 RESID 837 (G): C 173.235 173.235 173.717 -0.482 RESID 837 (G): CA 45.654 45.654 44.971 0.683 RESID 837 (G): H 9.070 9.070 8.415 0.655 RESID 838 (R): N 122.925 122.925 120.533 2.392 RESID 838 (R): HA 4.593 4.593 4.775 -0.182 RESID 838 (R): C 173.682 173.682 174.238 -0.556 RESID 838 (R): CA 54.881 54.881 55.078 -0.197 RESID 838 (R): CB 32.058 32.058 33.144 -1.086 RESID 838 (R): H 7.814 7.814 7.657 0.157 RESID 839 (V): N 123.572 123.572 123.544 0.028 RESID 839 (V): HA 5.134 5.134 5.266 -0.132 RESID 839 (V): C 177.296 177.296 174.559 2.737 RESID 839 (V): CA 60.200 60.200 60.110 0.090 RESID 839 (V): CB 33.994 33.994 35.599 -1.605 RESID 839 (V): H 8.360 8.360 8.507 -0.147 RESID 840 (G): N 114.006 114.006 115.032 -1.026 RESID 840 (G): C 171.246 171.246 172.074 -0.828 RESID 840 (G): CA 45.896 45.896 45.544 0.352 RESID 840 (G): H 8.951 8.951 8.097 0.854 RESID 841 (I): N 112.496 112.496 116.497 -4.001 RESID 841 (I): HA 5.881 5.881 4.880 1.001 RESID 841 (I): C 176.120 176.120 173.692 2.428 RESID 841 (I): CA 59.367 59.367 58.842 0.525 RESID 841 (I): CB 40.917 40.917 41.987 -1.070 RESID 841 (I): H 8.434 8.434 8.241 0.193 RESID 842 (F): N 116.289 116.289 115.092 1.197 RESID 842 (F): HA 4.971 4.971 4.660 0.311 RESID 842 (F): C 171.777 171.777 172.463 -0.686 RESID 842 (F): CA 54.265 54.265 55.653 -1.388 RESID 842 (F): CB 37.515 37.515 39.150 -1.635 RESID 842 (F): H 8.408 8.408 8.162 0.246 RESID 843 (P): HA 3.934 3.934 5.217 -1.283 RESID 843 (P): C 178.228 178.228 178.386 -0.158 RESID 843 (P): CA 61.613 61.613 62.611 -0.998 RESID 843 (P): CB 31.395 31.395 31.941 -0.546 RESID 844 (R): N 122.291 122.291 124.209 -1.918 RESID 844 (R): HA 3.944 3.944 4.011 -0.067 RESID 844 (R): C 178.171 178.171 177.711 0.460 RESID 844 (R): CA 58.618 58.618 59.070 -0.452 RESID 844 (R): CB 30.297 30.297 28.978 1.319 RESID 844 (R): H 7.906 7.906 8.446 -0.540 RESID 845 (T): N 105.068 105.068 110.581 -5.513 RESID 845 (T): HA 4.159 4.159 4.241 -0.082 RESID 845 (T): C 175.363 175.363 175.135 0.228 RESID 845 (T): CA 63.035 63.035 64.334 -1.299 RESID 845 (T): CB 69.022 69.022 69.039 -0.017 RESID 845 (T): H 7.907 7.907 8.084 -0.177 RESID 846 (Y): N 118.977 118.977 120.278 -1.301 RESID 846 (Y): HA 4.535 4.535 4.931 -0.396 RESID 846 (Y): C 174.917 174.917 173.583 1.334 RESID 846 (Y): CA 58.751 58.751 56.553 2.198 RESID 846 (Y): CB 38.055 38.055 39.305 -1.250 RESID 846 (Y): H 7.611 7.611 8.348 -0.737 RESID 847 (I): N 113.230 113.230 113.407 -0.177 RESID 847 (I): HA 5.099 5.099 4.799 0.300 RESID 847 (I): C 174.141 174.141 174.371 -0.230 RESID 847 (I): CA 57.454 57.454 58.250 -0.796 RESID 847 (I): CB 42.191 42.191 41.809 0.382 RESID 847 (I): H 7.390 7.390 6.935 0.455 RESID 848 (E): N 121.909 121.909 118.140 3.769 RESID 848 (E): HA 4.548 4.548 4.545 0.003 RESID 848 (E): C 175.193 175.193 175.322 -0.129 RESID 848 (E): CA 53.664 53.664 54.319 -0.655 RESID 848 (E): CB 32.624 32.624 33.146 -0.522 RESID 848 (E): H 8.786 8.786 8.514 0.272 RESID 849 (L): N 126.431 126.431 123.265 3.166 RESID 849 (L): HA 4.091 4.091 4.383 -0.292 RESID 849 (L): C 177.019 177.019 176.470 0.549 RESID 849 (L): CA 55.667 55.667 53.574 2.093 RESID 849 (L): CB 41.542 41.542 41.766 -0.224 RESID 849 (L): H 8.730 8.730 8.525 0.205 RESID 850 (L): N 123.942 123.942 125.498 -1.556 RESID 850 (L): HA 4.562 4.562 4.004 0.558 RESID 850 (L): C 174.453 174.453 174.586 -0.133 RESID 850 (L): CA 52.805 52.805 54.387 -1.582 RESID 850 (L): CB 40.963 40.963 41.486 -0.523 RESID 850 (L): H 7.846 7.846 8.668 -0.822 RESID 852 (P): HA 4.329 4.329 4.357 -0.028 RESID 852 (P): C 176.580 176.580 176.456 0.124 RESID 852 (P): CA 62.903 62.903 62.663 0.240 RESID 852 (P): CB 31.765 31.765 32.225 -0.460 RESID 853 (A): N 124.102 124.102 125.006 -0.904 RESID 853 (A): HA 4.240 4.240 4.232 0.008 RESID 853 (A): C 177.767 177.767 177.606 0.161 RESID 853 (A): CA 52.258 52.258 51.638 0.620 RESID 853 (A): CB 19.516 19.516 19.773 -0.257 RESID 853 (A): H 8.354 8.354 8.153 0.201 RESID 854 (E): N 120.540 120.540 121.094 -0.554 RESID 854 (E): HA 4.203 4.203 4.057 0.146 RESID 854 (E): C 176.402 176.402 176.472 -0.070 RESID 854 (E): CA 56.380 56.380 56.591 -0.211 RESID 854 (E): CB 30.432 30.432 30.005 0.427 RESID 854 (E): H 8.348 8.348 8.233 0.115 RESID 855 (K): N 122.717 122.717 116.056 6.661 RESID 855 (K): HA 4.215 4.215 3.940 0.275 RESID 855 (K): C 176.078 176.078 175.143 0.935 RESID 855 (K): CA 56.018 56.018 56.526 -0.508 RESID 855 (K): CB 33.187 33.187 30.385 2.802 RESID 855 (K): H 8.305 8.305 8.646 -0.341 RESID 856 (A): N 125.584 125.584 121.841 3.743 RESID 856 (A): HA 4.241 4.241 4.300 -0.059 RESID 856 (A): C 177.276 177.276 177.318 -0.042 RESID 856 (A): CA 52.046 52.046 51.732 0.314 RESID 856 (A): CB 19.294 19.294 19.610 -0.316 RESID 856 (A): H 8.219 8.219 7.897 0.322 RESID 857 (Q): N 121.223 121.223 120.614 0.609 RESID 857 (Q): C 173.964 173.964 174.812 -0.848 RESID 857 (Q): CA 53.490 53.490 54.929 -1.439 RESID 857 (Q): CB 29.040 29.040 28.334 0.706 RESID 857 (Q): H 8.333 8.333 8.350 -0.017 RESID 858 (P): HA 4.338 4.338 4.542 -0.204 RESID 858 (P): C 176.696 176.696 176.865 -0.169 RESID 858 (P): CA 62.910 62.910 62.631 0.279 RESID 858 (P): CB 32.075 32.075 32.607 -0.532 RESID 859 (K): N 121.891 121.891 120.074 1.817 RESID 859 (K): HA 4.190 4.190 4.005 0.185 RESID 859 (K): C 176.382 176.382 176.244 0.138 RESID 859 (K): CA 56.130 56.130 57.196 -1.066 RESID 859 (K): CB 33.070 33.070 32.479 0.591 RESID 859 (K): H 8.355 8.355 8.269 0.086 RESID 860 (K): N 123.002 123.002 119.539 3.463 RESID 860 (K): HA 4.245 4.245 4.210 0.035 RESID 860 (K): C 176.131 176.131 176.082 0.049 RESID 860 (K): CA 55.852 55.852 56.396 -0.544 RESID 860 (K): CB 33.148 33.148 32.468 0.680 RESID 860 (K): H 8.267 8.267 7.758 0.509 RESID 861 (L): N 124.576 124.576 122.188 2.388 RESID 861 (L): HA 4.356 4.356 4.584 -0.228 RESID 861 (L): C 177.069 177.069 176.164 0.905 RESID 861 (L): CA 54.795 54.795 55.278 -0.483 RESID 861 (L): CB 42.350 42.350 42.294 0.056 RESID 861 (L): H 8.316 8.316 8.181 0.135 RESID 862 (T): N 117.878 117.878 111.269 6.609 RESID 862 (T): HA 4.729 4.729 4.201 0.528 RESID 862 (T): C 172.639 172.639 173.103 -0.464 RESID 862 (T): CA 59.644 59.644 61.806 -2.162 RESID 862 (T): CB 69.476 69.476 67.767 1.709 RESID 862 (T): H 8.162 8.162 7.856 0.306 RESID 863 (P): HA 4.368 4.368 4.530 -0.162 RESID 863 (P): C 176.753 176.753 176.423 0.330 RESID 863 (P): CA 63.192 63.192 62.895 0.297 RESID 863 (P): CB 32.058 32.058 32.623 -0.565 RESID 864 (V): N 120.359 120.359 118.534 1.825 RESID 864 (V): HA 3.985 3.985 4.507 -0.522 RESID 864 (V): C 175.964 175.964 175.032 0.932 RESID 864 (V): CA 62.342 62.342 61.406 0.936 RESID 864 (V): CB 32.521 32.521 32.274 0.247 RESID 864 (V): H 8.102 8.102 8.403 -0.301 RESID 865 (Q): N 124.642 124.642 118.872 5.770 RESID 865 (Q): HA 4.286 4.286 4.134 0.152 RESID 865 (Q): C 175.443 175.443 174.872 0.571 RESID 865 (Q): CA 55.595 55.595 56.528 -0.933 RESID 865 (Q): CB 29.739 29.739 28.662 1.077 RESID 865 (Q): H 8.333 8.333 8.470 -0.137 RESID 866 (V): N 123.436 123.436 121.863 1.573 RESID 866 (V): HA 3.969 3.969 3.828 0.141 RESID 866 (V): C 175.685 175.685 175.875 -0.190 RESID 866 (V): CA 62.398 62.398 64.182 -1.784 RESID 866 (V): CB 32.832 32.832 31.665 1.167 RESID 866 (V): H 8.189 8.189 8.717 -0.528 RESID 867 (L): N 127.515 127.515 116.747 10.768 RESID 867 (L): HA 4.262 4.262 3.802 0.460 RESID 867 (L): C 177.037 177.037 175.528 1.509 RESID 867 (L): CA 55.688 55.688 54.846 0.842 RESID 867 (L): CB 42.552 42.552 42.527 0.025 RESID 867 (L): H 8.679 8.679 7.352 1.327 RESID 868 (E): N 120.794 120.794 119.223 1.571 RESID 868 (E): HA 4.219 4.219 3.927 0.292 RESID 868 (E): C 175.353 175.353 175.058 0.295 RESID 868 (E): CA 55.753 55.753 57.011 -1.258 RESID 868 (E): CB 31.419 31.419 29.558 1.861 RESID 868 (E): H 8.272 8.272 8.335 -0.063 RESID 869 (Y): N 121.165 121.165 123.384 -2.219 RESID 869 (Y): HA 4.700 4.700 4.492 0.208 RESID 869 (Y): C 176.824 176.824 176.477 0.347 RESID 869 (Y): CA 56.809 56.809 59.146 -2.337 RESID 869 (Y): CB 38.650 38.650 39.233 -0.583 RESID 869 (Y): H 8.003 8.003 8.412 -0.409 RESID 870 (G): N 104.958 104.958 105.477 -0.519 RESID 870 (G): C 173.846 173.846 173.670 0.176 RESID 870 (G): CA 44.219 44.219 44.417 -0.198 RESID 870 (G): H 8.590 8.590 8.136 0.454 RESID 871 (E): N 122.341 122.341 118.850 3.491 RESID 871 (E): HA 5.222 5.222 5.416 -0.194 RESID 871 (E): C 173.827 173.827 174.572 -0.745 RESID 871 (E): CA 55.859 55.859 54.584 1.275 RESID 871 (E): CB 34.934 34.934 34.352 0.581 RESID 871 (E): H 9.246 9.246 7.871 1.375 RESID 872 (A): N 126.709 126.709 122.909 3.800 RESID 872 (A): HA 5.104 5.104 5.121 -0.017 RESID 872 (A): C 174.022 174.022 174.837 -0.815 RESID 872 (A): CA 50.135 50.135 50.956 -0.821 RESID 872 (A): CB 24.498 24.498 22.891 1.607 RESID 872 (A): H 9.266 9.266 9.143 0.123 RESID 873 (I): N 118.554 118.554 120.750 -2.196 RESID 873 (I): HA 4.614 4.614 4.835 -0.221 RESID 873 (I): C 176.132 176.132 175.523 0.609 RESID 873 (I): CA 58.788 58.788 57.678 1.110 RESID 873 (I): CB 40.630 40.630 40.373 0.257 RESID 873 (I): H 8.522 8.522 8.752 -0.230 RESID 874 (A): N 129.739 129.739 131.588 -1.849 RESID 874 (A): HA 4.037 4.037 4.199 -0.162 RESID 874 (A): C 178.259 178.259 177.513 0.746 RESID 874 (A): CA 53.337 53.337 52.547 0.790 RESID 874 (A): CB 21.278 21.278 19.325 1.953 RESID 874 (A): H 8.608 8.608 8.326 0.282 RESID 875 (K): N 127.308 127.308 125.055 2.253 RESID 875 (K): HA 4.024 4.024 3.949 0.075 RESID 875 (K): C 174.098 174.098 176.235 -2.137 RESID 875 (K): CA 57.099 57.099 58.375 -1.276 RESID 875 (K): CB 33.984 33.984 32.889 1.095 RESID 875 (K): H 9.298 9.298 8.691 0.607 RESID 876 (F): N 113.423 113.423 116.518 -3.095 RESID 876 (F): HA 4.911 4.911 4.789 0.122 RESID 876 (F): C 174.050 174.050 174.870 -0.820 RESID 876 (F): CA 53.845 53.845 56.082 -2.237 RESID 876 (F): CB 43.742 43.742 41.422 2.320 RESID 876 (F): H 7.328 7.328 7.734 -0.406 RESID 877 (N): N 116.437 116.437 119.982 -3.545 RESID 877 (N): HA 4.789 4.789 4.575 0.214 RESID 877 (N): C 174.454 174.454 173.991 0.463 RESID 877 (N): CA 53.535 53.535 53.971 -0.436 RESID 877 (N): CB 38.207 38.207 38.596 -0.390 RESID 877 (N): H 8.666 8.666 8.677 -0.011 RESID 878 (F): N 123.179 123.179 122.022 1.157 RESID 878 (F): HA 4.665 4.665 4.579 0.086 RESID 878 (F): C 173.027 173.027 172.925 0.102 RESID 878 (F): CA 56.104 56.104 57.123 -1.019 RESID 878 (F): CB 42.086 42.086 42.418 -0.332 RESID 878 (F): H 8.433 8.433 8.882 -0.449 RESID 879 (N): N 127.113 127.113 124.646 2.467 RESID 879 (N): HA 4.562 4.562 4.619 -0.057 RESID 879 (N): C 173.174 173.174 173.856 -0.682 RESID 879 (N): CA 50.930 50.930 51.669 -0.739 RESID 879 (N): CB 39.387 39.387 40.014 -0.627 RESID 879 (N): H 8.000 8.000 7.770 0.230 RESID 880 (G): N 110.949 110.949 109.335 1.614 RESID 880 (G): C 173.383 173.383 173.981 -0.598 RESID 880 (G): CA 45.658 45.658 44.601 1.057 RESID 880 (G): H 7.997 7.997 8.349 -0.352 RESID 881 (D): N 122.408 122.408 121.478 0.930 RESID 881 (D): HA 4.633 4.633 4.763 -0.130 RESID 881 (D): C 176.286 176.286 176.129 0.157 RESID 881 (D): CA 55.196 55.196 54.996 0.200 RESID 881 (D): CB 43.140 43.140 41.619 1.521 RESID 881 (D): H 8.796 8.796 8.521 0.275 RESID 882 (T): N 108.354 108.354 109.707 -1.353 RESID 882 (T): HA 4.583 4.583 4.607 -0.024 RESID 882 (T): C 175.948 175.948 174.234 1.714 RESID 882 (T): CA 60.352 60.352 59.796 0.556 RESID 882 (T): CB 71.649 71.649 71.510 0.139 RESID 882 (T): H 7.541 7.541 7.211 0.330 RESID 883 (Q): N 118.622 118.622 119.843 -1.221 RESID 883 (Q): HA 4.152 4.152 4.126 0.026 RESID 883 (Q): C 176.478 176.478 176.900 -0.422 RESID 883 (Q): CA 58.196 58.196 58.423 -0.227 RESID 883 (Q): CB 28.669 28.669 28.656 0.013 RESID 883 (Q): H 8.710 8.710 8.612 0.098 RESID 884 (V): N 111.473 111.473 116.483 -5.010 RESID 884 (V): HA 4.207 4.207 3.777 0.430 RESID 884 (V): C 176.430 176.430 176.118 0.312 RESID 884 (V): CA 62.293 62.293 64.523 -2.230 RESID 884 (V): CB 31.924 31.924 32.050 -0.126 RESID 884 (V): H 7.260 7.260 7.870 -0.610 RESID 885 (E): N 121.794 121.794 118.834 2.960 RESID 885 (E): HA 4.908 4.908 4.718 0.190 RESID 885 (E): C 175.369 175.369 176.118 -0.749 RESID 885 (E): CA 55.310 55.310 55.514 -0.204 RESID 885 (E): CB 31.789 31.789 30.170 1.619 RESID 885 (E): H 7.455 7.455 7.667 -0.212 RESID 886 (M): N 125.473 125.473 124.489 0.984 RESID 886 (M): HA 4.534 4.534 4.600 -0.066 RESID 886 (M): C 172.841 172.841 175.765 -2.924 RESID 886 (M): CA 54.129 54.129 54.174 -0.045 RESID 886 (M): CB 35.157 35.157 33.957 1.200 RESID 886 (M): H 8.996 8.996 8.652 0.344 RESID 887 (S): N 118.425 118.425 115.460 2.965 RESID 887 (S): HA 4.402 4.402 4.652 -0.250 RESID 887 (S): C 174.667 174.667 172.923 1.744 RESID 887 (S): CA 58.612 58.612 57.185 1.427 RESID 887 (S): CB 64.186 64.186 64.883 -0.697 RESID 887 (S): H 7.888 7.888 8.464 -0.576 RESID 888 (F): N 116.363 116.363 115.662 0.701 RESID 888 (F): HA 4.514 4.514 4.960 -0.446 RESID 888 (F): C 174.756 174.756 173.230 1.526 RESID 888 (F): CA 56.536 56.536 56.750 -0.214 RESID 888 (F): CB 39.802 39.802 41.007 -1.205 RESID 888 (F): H 8.780 8.780 8.237 0.543 RESID 889 (R): N 121.944 121.944 120.435 1.509 RESID 889 (R): HA 4.972 4.972 4.690 0.282 RESID 889 (R): C 175.318 175.318 175.329 -0.011 RESID 889 (R): CA 53.298 53.298 54.061 -0.763 RESID 889 (R): CB 32.886 32.886 33.702 -0.816 RESID 889 (R): H 10.187 10.187 8.728 1.459 RESID 890 (K): N 119.991 119.991 123.413 -3.422 RESID 890 (K): HA 3.248 3.248 3.865 -0.617 RESID 890 (K): C 176.504 176.504 177.545 -1.041 RESID 890 (K): CA 58.396 58.396 58.374 0.022 RESID 890 (K): CB 32.829 32.829 32.386 0.443 RESID 890 (K): H 8.360 8.360 8.756 -0.396 RESID 891 (G): N 113.950 113.950 114.741 -0.791 RESID 891 (G): C 174.298 174.298 174.234 0.064 RESID 891 (G): CA 44.668 44.668 45.014 -0.346 RESID 891 (G): H 8.673 8.673 8.706 -0.033 RESID 892 (E): N 119.511 119.511 121.360 -1.849 RESID 892 (E): HA 4.116 4.116 4.397 -0.281 RESID 892 (E): C 174.618 174.618 176.331 -1.713 RESID 892 (E): CA 59.515 59.515 55.844 3.671 RESID 892 (E): CB 30.581 30.581 30.669 -0.088 RESID 892 (E): H 7.856 7.856 7.910 -0.054 RESID 893 (R): N 122.979 122.979 121.706 1.273 RESID 893 (R): HA 4.597 4.597 4.833 -0.236 RESID 893 (R): C 174.836 174.836 176.168 -1.332 RESID 893 (R): CA 55.528 55.528 56.341 -0.813 RESID 893 (R): CB 31.040 31.040 31.455 -0.415 RESID 893 (R): H 8.120 8.120 8.603 -0.483 RESID 894 (I): N 122.659 122.659 122.997 -0.338 RESID 894 (I): HA 4.063 4.063 4.433 -0.370 RESID 894 (I): C 175.789 175.789 174.438 1.351 RESID 894 (I): CA 60.266 60.266 60.169 0.097 RESID 894 (I): CB 43.427 43.427 42.478 0.949 RESID 894 (I): H 8.586 8.586 9.050 -0.464 RESID 895 (T): N 124.709 124.709 121.702 3.007 RESID 895 (T): HA 4.441 4.441 5.014 -0.573 RESID 895 (T): C 174.124 174.124 174.403 -0.279 RESID 895 (T): CA 62.837 62.837 60.920 1.917 RESID 895 (T): CB 69.246 69.246 69.567 -0.320 RESID 895 (T): H 9.078 9.078 8.933 0.145 RESID 896 (L): N 122.648 122.648 127.794 -5.146 RESID 896 (L): HA 4.389 4.389 4.444 -0.055 RESID 896 (L): C 174.836 174.836 176.393 -1.557 RESID 896 (L): H 8.583 8.583 8.331 0.252 RESID 897 (L): N 124.502 124.502 125.586 -1.084 RESID 897 (L): HA 4.332 4.332 4.526 -0.194 RESID 897 (L): C 176.645 176.645 177.196 -0.551 RESID 897 (L): CA 56.226 56.226 55.768 0.458 RESID 897 (L): CB 42.331 42.331 43.554 -1.223 RESID 897 (L): H 8.984 8.984 8.623 0.361 RESID 898 (R): N 108.422 108.422 117.372 -8.950 RESID 898 (R): HA 4.442 4.442 4.544 -0.102 RESID 898 (R): C 173.645 173.645 174.011 -0.366 RESID 898 (R): CA 55.241 55.241 55.221 0.021 RESID 898 (R): CB 31.609 31.609 33.922 -2.313 RESID 898 (R): H 7.413 7.413 7.615 -0.202 RESID 899 (Q): N 124.503 124.503 123.546 0.957 RESID 899 (Q): HA 4.192 4.192 4.573 -0.381 RESID 899 (Q): C 175.142 175.142 175.430 -0.288 RESID 899 (Q): CA 56.296 56.296 55.504 0.792 RESID 899 (Q): CB 28.489 28.489 29.738 -1.249 RESID 899 (Q): H 9.301 9.301 8.769 0.532 RESID 900 (V): N 129.109 129.109 126.427 2.682 RESID 900 (V): HA 3.666 3.666 3.929 -0.263 RESID 900 (V): C 175.298 175.298 176.500 -1.202 RESID 900 (V): CA 64.773 64.773 64.458 0.315 RESID 900 (V): CB 32.821 32.821 32.228 0.593 RESID 900 (V): H 8.475 8.475 8.405 0.070 RESID 901 (D): N 118.573 118.573 116.615 1.958 RESID 901 (D): HA 4.396 4.396 4.945 -0.549 RESID 901 (D): C 175.386 175.386 176.353 -0.967 RESID 901 (D): CA 53.300 53.300 52.631 0.669 RESID 901 (D): CB 40.163 40.163 42.724 -2.561 RESID 901 (D): H 8.038 8.038 8.020 0.018 RESID 902 (E): N 114.492 114.492 119.638 -5.146 RESID 902 (E): HA 3.832 3.832 4.194 -0.362 RESID 902 (E): C 175.973 175.973 176.413 -0.440 RESID 902 (E): CA 59.095 59.095 59.166 -0.071 RESID 902 (E): CB 29.507 29.507 29.820 -0.313 RESID 902 (E): H 8.784 8.784 8.592 0.192 RESID 903 (N): N 113.835 113.835 114.759 -0.924 RESID 903 (N): HA 4.864 4.864 4.874 -0.010 RESID 903 (N): C 175.238 175.238 173.441 1.797 RESID 903 (N): CA 53.800 53.800 52.853 0.947 RESID 903 (N): CB 42.210 42.210 39.187 3.023 RESID 903 (N): H 8.763 8.763 8.381 0.382 RESID 904 (W): N 121.517 121.517 119.189 2.328 RESID 904 (W): HA 4.950 4.950 5.022 -0.072 RESID 904 (W): C 175.223 175.223 174.932 0.291 RESID 904 (W): CA 57.179 57.179 56.752 0.427 RESID 904 (W): CB 31.286 31.286 33.329 -2.043 RESID 904 (W): H 8.141 8.141 7.415 0.726 RESID 905 (Y): N 121.365 121.365 116.797 4.568 RESID 905 (Y): HA 4.916 4.916 5.229 -0.313 RESID 905 (Y): C 173.702 173.702 172.672 1.030 RESID 905 (Y): CA 56.460 56.460 56.326 0.134 RESID 905 (Y): CB 43.401 43.401 41.406 1.995 RESID 905 (Y): H 8.550 8.550 8.532 0.018 RESID 906 (E): N 117.356 117.356 121.244 -3.888 RESID 906 (E): HA 4.885 4.885 4.538 0.347 RESID 906 (E): C 176.159 176.159 175.123 1.036 RESID 906 (E): CA 54.795 54.795 53.965 0.829 RESID 906 (E): CB 32.590 32.590 33.285 -0.695 RESID 906 (E): H 8.707 8.707 8.933 -0.226 RESID 907 (G): N 114.506 114.506 111.545 2.961 RESID 907 (G): C 169.408 169.408 171.767 -2.359 RESID 907 (G): CA 45.734 45.734 45.189 0.545 RESID 907 (G): H 9.334 9.334 8.334 1.000 RESID 908 (R): N 114.660 114.660 116.272 -1.612 RESID 908 (R): HA 5.377 5.377 5.225 0.152 RESID 908 (R): C 173.981 173.981 174.815 -0.834 RESID 908 (R): CA 54.277 54.277 54.556 -0.279 RESID 908 (R): CB 34.589 34.589 34.027 0.562 RESID 908 (R): H 8.694 8.694 8.471 0.223 RESID 909 (I): N 124.579 124.579 122.313 2.266 RESID 909 (I): HA 4.919 4.919 4.506 0.413 RESID 909 (I): C 175.024 175.024 176.733 -1.709 RESID 909 (I): CA 56.699 56.699 59.802 -3.103 RESID 909 (I): CB 35.387 35.387 37.699 -2.312 RESID 909 (I): H 7.757 7.757 8.417 -0.660 RESID 910 (P): HA 4.629 4.629 4.412 0.217 RESID 910 (P): C 176.353 176.353 177.891 -1.538 RESID 910 (P): CA 52.798 52.798 64.580 -11.782 RESID 910 (P): CB 30.408 30.408 31.807 -1.399 RESID 911 (G): N 118.118 118.118 104.815 13.303 RESID 911 (G): C 173.987 173.987 174.218 -0.231 RESID 911 (G): CA 45.332 45.332 44.985 0.347 RESID 911 (G): H 7.869 7.869 8.332 -0.463 RESID 912 (T): N 109.041 109.041 113.590 -4.549 RESID 912 (T): HA 4.469 4.469 4.022 0.447 RESID 912 (T): C 174.144 174.144 174.144 0.000 RESID 912 (T): CA 60.194 60.194 63.404 -3.210 RESID 912 (T): CB 72.812 72.812 67.074 5.738 RESID 912 (T): H 7.743 7.743 7.909 -0.166 RESID 913 (S): N 126.292 126.292 116.909 9.383 RESID 913 (S): HA 4.671 4.671 4.509 0.162 RESID 913 (S): C 174.781 174.781 173.924 0.857 RESID 913 (S): CA 57.411 57.411 59.054 -1.643 RESID 913 (S): CB 63.258 63.258 64.759 -1.501 RESID 913 (S): H 7.896 7.896 8.557 -0.661 RESID 914 (R): N 124.284 124.284 119.890 4.394 RESID 914 (R): HA 4.253 4.253 4.662 -0.409 RESID 914 (R): C 174.712 174.712 173.883 0.829 RESID 914 (R): CA 56.960 56.960 55.532 1.428 RESID 914 (R): CB 30.694 30.694 32.860 -2.166 RESID 914 (R): H 8.631 8.631 7.939 0.692 RESID 915 (Q): N 124.297 124.297 121.584 2.713 RESID 915 (Q): HA 5.381 5.381 5.227 0.154 RESID 915 (Q): C 174.377 174.377 174.247 0.130 RESID 915 (Q): CA 55.566 55.566 54.883 0.683 RESID 915 (Q): CB 31.006 31.006 32.584 -1.578 RESID 915 (Q): H 8.054 8.054 8.665 -0.611 RESID 916 (G): N 112.028 112.028 110.623 1.405 RESID 916 (G): C 172.185 172.185 171.232 0.953 RESID 916 (G): CA 45.247 45.247 45.707 -0.460 RESID 916 (G): H 8.818 8.818 8.658 0.160 RESID 917 (I): N 113.634 113.634 115.821 -2.187 RESID 917 (I): HA 6.028 6.028 4.358 1.670 RESID 917 (I): C 176.584 176.584 173.602 2.982 RESID 917 (I): CA 59.979 59.979 58.194 1.785 RESID 917 (I): CB 41.225 41.225 40.904 0.321 RESID 917 (I): H 8.714 8.714 7.543 1.171 RESID 918 (F): N 115.806 115.806 117.519 -1.713 RESID 918 (F): C 170.959 170.959 172.705 -1.746 RESID 918 (F): CA 55.619 55.619 55.049 0.570 RESID 918 (F): CB 38.622 38.622 39.123 -0.501 RESID 918 (F): H 8.573 8.573 7.331 1.242 RESID 919 (P): HA 4.100 4.100 4.389 -0.289 RESID 919 (P): C 178.655 178.655 177.800 0.855 RESID 919 (P): CA 60.998 60.998 62.030 -1.032 RESID 919 (P): CB 31.210 31.210 31.962 -0.752 RESID 920 (I): N 123.677 123.677 124.217 -0.540 RESID 920 (I): HA 3.691 3.691 3.791 -0.100 RESID 920 (I): C 176.798 176.798 177.701 -0.903 RESID 920 (I): CA 63.373 63.373 65.242 -1.869 RESID 920 (I): CB 38.851 38.851 37.554 1.297 RESID 920 (I): H 7.949 7.949 8.154 -0.205 RESID 921 (T): N 106.993 106.993 113.260 -6.267 RESID 921 (T): HA 4.294 4.294 4.000 0.294 RESID 921 (T): C 175.639 175.639 175.140 0.499 RESID 921 (T): CA 62.983 62.983 65.281 -2.298 RESID 921 (T): CB 69.104 69.104 68.215 0.889 RESID 921 (T): H 7.500 7.500 8.531 -1.031 RESID 922 (Y): N 118.600 118.600 120.218 -1.618 RESID 922 (Y): HA 4.640 4.640 4.902 -0.262 RESID 922 (Y): C 175.481 175.481 174.816 0.665 RESID 922 (Y): CA 59.448 59.448 58.671 0.777 RESID 922 (Y): CB 38.600 38.600 38.808 -0.208 RESID 922 (Y): H 7.836 7.836 7.715 0.121 RESID 923 (V): N 109.058 109.058 113.494 -4.436 RESID 923 (V): HA 4.959 4.959 4.797 0.162 RESID 923 (V): C 172.905 172.905 174.008 -1.103 RESID 923 (V): CA 58.490 58.490 59.561 -1.071 RESID 923 (V): CB 35.287 35.287 35.674 -0.387 RESID 923 (V): H 7.701 7.701 7.981 -0.280 RESID 924 (D): N 120.115 120.115 122.428 -2.313 RESID 924 (D): HA 4.934 4.934 4.817 0.117 RESID 924 (D): C 175.863 175.863 175.222 0.641 RESID 924 (D): CA 52.934 52.934 51.932 1.002 RESID 924 (D): CB 42.263 42.263 43.032 -0.770 RESID 924 (D): H 8.658 8.658 8.890 -0.232 RESID 925 (V): N 125.090 125.090 126.747 -1.657 RESID 925 (V): HA 3.679 3.679 3.890 -0.211 RESID 925 (V): C 175.620 175.620 175.565 0.055 RESID 925 (V): CA 64.215 64.215 62.892 1.323 RESID 925 (V): CB 31.721 31.721 32.029 -0.308 RESID 925 (V): H 8.911 8.911 8.667 0.244 RESID 926 (I): N 129.390 129.390 126.782 2.608 RESID 926 (I): HA 4.037 4.037 4.258 -0.221 RESID 926 (I): C 175.683 175.683 176.462 -0.779 RESID 926 (I): CA 61.578 61.578 61.680 -0.102 RESID 926 (I): CB 38.547 38.547 38.575 -0.028 RESID 926 (I): H 8.519 8.519 8.175 0.344 RESID 927 (K): N 122.060 122.060 119.671 2.389 RESID 927 (K): HA 4.612 4.612 4.514 0.098 RESID 927 (K): C 175.204 175.204 175.510 -0.306 RESID 927 (K): CA 55.597 55.597 54.960 0.637 RESID 927 (K): CB 35.633 35.633 35.052 0.581 RESID 927 (K): H 8.017 8.017 7.541 0.476 RESID 928 (R): N 126.441 126.441 123.032 3.409 RESID 928 (R): HA 4.427 4.427 4.398 0.029 RESID 928 (R): C 173.959 173.959 175.866 -1.907 RESID 928 (R): CA 55.488 55.488 54.768 0.720 RESID 928 (R): CB 29.713 29.713 28.819 0.894 RESID 928 (R): H 8.729 8.729 8.668 0.061 RESID 929 (P): HA 4.513 4.513 4.308 0.205 RESID 929 (P): CA 62.718 62.718 65.231 -2.513 RESID 929 (P): CB 31.616 31.616 32.179 -0.563 N HA C CA CB H RESID 791 (S): 3.508 -0.252 -0.467 1.863 -1.440 0.179 RESID 792 (G): -0.296 ----- -0.313 -0.349 ----- 0.041 RESID 793 (S): -0.191 -0.238 1.169 0.649 -0.110 0.312 RESID 794 (E): -3.117 -0.496 1.012 0.966 -2.367 -0.101 RESID 795 (M): 1.647 -0.595 0.591 0.283 -4.082 -0.346 RESID 796 (R): 1.891 0.013 -0.547 -0.746 0.830 -0.166 RESID 797 (P): ----- 0.527 0.261 -0.810 0.354 ----- RESID 798 (A): -1.014 -0.146 -1.410 0.499 0.243 0.242 RESID 799 (R): -1.840 0.503 1.498 -0.789 0.489 0.790 RESID 800 (A): -0.366 0.466 0.806 0.842 -1.309 0.247 RESID 801 (K): 3.451 -0.613 -1.714 0.676 -0.243 0.244 RESID 802 (F): -5.679 -0.001 -1.010 -3.635 -0.223 -0.759 RESID 803 (D): -3.612 -0.378 0.647 0.651 -0.481 -0.289 RESID 804 (F): -4.294 0.240 0.017 -0.186 0.125 0.338 RESID 805 (K): 1.258 -0.041 -0.411 -1.029 -1.813 -0.061 RESID 806 (A): 1.180 -0.168 0.706 -0.341 1.435 -0.879 RESID 807 (Q): -0.722 -0.066 -0.468 -0.245 1.337 0.437 RESID 808 (T): -1.344 0.070 -0.402 -0.669 0.223 -0.192 RESID 809 (L): -1.962 0.135 0.449 -0.687 0.173 -0.189 RESID 810 (K): 0.131 0.134 0.913 -0.521 0.774 -0.506 RESID 811 (E): 2.127 -0.026 -0.817 0.190 -0.067 -0.348 RESID 812 (L): 7.238 ----- -2.168 -0.532 2.556 0.702 RESID 813 (P): ----- -0.347 1.351 -0.066 -0.798 ----- RESID 814 (L): -2.953 -0.118 1.031 -0.432 -0.164 -0.311 RESID 815 (Q): 1.932 -0.237 -0.192 0.055 -1.515 0.442 RESID 816 (K): -4.009 -0.757 0.478 0.558 1.109 -0.120 RESID 817 (G): 1.122 ----- -0.224 0.006 ----- -0.115 RESID 818 (D): 1.200 -0.068 -0.450 0.838 -0.040 0.148 RESID 819 (I): -3.440 0.285 0.186 -0.101 -0.871 -0.008 RESID 820 (V): 2.779 -0.206 -1.485 -1.038 0.268 0.283 RESID 821 (Y): -2.031 0.206 0.759 0.063 -0.073 0.183 RESID 822 (I): 0.395 -0.649 0.439 3.380 2.329 0.975 RESID 823 (Y): 1.611 0.411 0.279 -2.145 -2.169 1.453 RESID 824 (K): -3.372 0.130 0.466 0.327 0.208 0.527 RESID 825 (Q): 1.829 0.718 -0.384 1.314 -0.180 0.590 RESID 826 (I): 0.973 0.044 -1.226 -1.328 0.022 0.254 RESID 827 (D): 2.668 -0.436 0.457 0.714 -2.690 -0.077 RESID 828 (Q): -3.569 -0.228 -0.981 -0.735 -0.284 0.130 RESID 829 (N): -1.216 -0.026 2.056 1.139 2.413 0.741 RESID 830 (W): 2.763 -0.293 -0.314 2.875 2.332 0.505 RESID 831 (Y): -1.162 0.377 0.453 -0.317 -0.346 -0.553 RESID 832 (E): -2.252 0.343 1.303 0.225 0.116 0.692 RESID 833 (G): 3.686 ----- -3.148 1.175 ----- 0.899 RESID 834 (E): -2.643 0.042 0.222 -0.225 1.040 -0.121 RESID 835 (H): -3.687 -0.258 0.248 -0.257 0.644 -0.410 RESID 836 (H): -0.502 -0.020 0.424 -1.107 -0.419 -0.111 RESID 837 (G): 0.222 ----- -0.482 0.683 ----- 0.655 RESID 838 (R): 2.392 -0.182 -0.556 -0.197 -1.086 0.157 RESID 839 (V): 0.028 -0.132 2.737 0.090 -1.605 -0.147 RESID 840 (G): -1.026 ----- -0.828 0.352 ----- 0.854 RESID 841 (I): -4.001 1.001 2.428 0.525 -1.070 0.193 RESID 842 (F): 1.197 0.311 -0.686 -1.388 -1.635 0.246 RESID 843 (P): ----- -1.283 -0.158 -0.998 -0.546 ----- RESID 844 (R): -1.918 -0.067 0.460 -0.452 1.319 -0.540 RESID 845 (T): -5.513 -0.082 0.228 -1.299 -0.017 -0.177 RESID 846 (Y): -1.301 -0.396 1.334 2.198 -1.250 -0.737 RESID 847 (I): -0.177 0.300 -0.230 -0.796 0.382 0.455 RESID 848 (E): 3.769 0.003 -0.129 -0.655 -0.522 0.272 RESID 849 (L): 3.166 -0.292 0.549 2.093 -0.224 0.205 RESID 850 (L): -1.556 0.558 -0.133 -1.582 -0.523 -0.822 RESID 852 (P): ----- -0.028 0.124 0.240 -0.460 ----- RESID 853 (A): -0.904 0.008 0.161 0.620 -0.257 0.201 RESID 854 (E): -0.554 0.146 -0.070 -0.211 0.427 0.115 RESID 855 (K): 6.661 0.275 0.935 -0.508 2.802 -0.341 RESID 856 (A): 3.743 -0.059 -0.042 0.314 -0.316 0.322 RESID 857 (Q): 0.609 ----- -0.848 -1.439 0.706 -0.017 RESID 858 (P): ----- -0.204 -0.169 0.279 -0.532 ----- RESID 859 (K): 1.817 0.185 0.138 -1.066 0.591 0.086 RESID 860 (K): 3.463 0.035 0.049 -0.544 0.680 0.509 RESID 861 (L): 2.388 -0.228 0.905 -0.483 0.056 0.135 RESID 862 (T): 6.609 0.528 -0.464 -2.162 1.709 0.306 RESID 863 (P): ----- -0.162 0.330 0.297 -0.565 ----- RESID 864 (V): 1.825 -0.522 0.932 0.936 0.247 -0.301 RESID 865 (Q): 5.770 0.152 0.571 -0.933 1.077 -0.137 RESID 866 (V): 1.573 0.141 -0.190 -1.784 1.167 -0.528 RESID 867 (L): 10.768 0.460 1.509 0.842 0.025 1.327 RESID 868 (E): 1.571 0.292 0.295 -1.258 1.861 -0.063 RESID 869 (Y): -2.219 0.208 0.347 -2.337 -0.583 -0.409 RESID 870 (G): -0.519 ----- 0.176 -0.198 ----- 0.454 RESID 871 (E): 3.491 -0.194 -0.745 1.275 0.581 1.375 RESID 872 (A): 3.800 -0.017 -0.815 -0.821 1.607 0.123 RESID 873 (I): -2.196 -0.221 0.609 1.110 0.257 -0.230 RESID 874 (A): -1.849 -0.162 0.746 0.790 1.953 0.282 RESID 875 (K): 2.253 0.075 -2.137 -1.276 1.095 0.607 RESID 876 (F): -3.095 0.122 -0.820 -2.237 2.320 -0.406 RESID 877 (N): -3.545 0.214 0.463 -0.436 -0.390 -0.011 RESID 878 (F): 1.157 0.086 0.102 -1.019 -0.332 -0.449 RESID 879 (N): 2.467 -0.057 -0.682 -0.739 -0.627 0.230 RESID 880 (G): 1.614 ----- -0.598 1.057 ----- -0.352 RESID 881 (D): 0.930 -0.130 0.157 0.200 1.521 0.275 RESID 882 (T): -1.353 -0.024 1.714 0.556 0.139 0.330 RESID 883 (Q): -1.221 0.026 -0.422 -0.227 0.013 0.098 RESID 884 (V): -5.010 0.430 0.312 -2.230 -0.126 -0.610 RESID 885 (E): 2.960 0.190 -0.749 -0.204 1.619 -0.212 RESID 886 (M): 0.984 -0.066 -2.924 -0.045 1.200 0.344 RESID 887 (S): 2.965 -0.250 1.744 1.427 -0.697 -0.576 RESID 888 (F): 0.701 -0.446 1.526 -0.214 -1.205 0.543 RESID 889 (R): 1.509 0.282 -0.011 -0.763 -0.816 1.459 RESID 890 (K): -3.422 -0.617 -1.041 0.022 0.443 -0.396 RESID 891 (G): -0.791 ----- 0.064 -0.346 ----- -0.033 RESID 892 (E): -1.849 -0.281 -1.713 3.671 -0.088 -0.054 RESID 893 (R): 1.273 -0.236 -1.332 -0.813 -0.415 -0.483 RESID 894 (I): -0.338 -0.370 1.351 0.097 0.949 -0.464 RESID 895 (T): 3.007 -0.573 -0.279 1.917 -0.320 0.145 RESID 896 (L): -5.146 -0.055 -1.557 ----- ----- 0.252 RESID 897 (L): -1.084 -0.194 -0.551 0.458 -1.223 0.361 RESID 898 (R): -8.950 -0.102 -0.366 0.021 -2.313 -0.202 RESID 899 (Q): 0.957 -0.381 -0.288 0.792 -1.249 0.532 RESID 900 (V): 2.682 -0.263 -1.202 0.315 0.593 0.070 RESID 901 (D): 1.958 -0.549 -0.967 0.669 -2.561 0.018 RESID 902 (E): -5.146 -0.362 -0.440 -0.071 -0.313 0.192 RESID 903 (N): -0.924 -0.010 1.797 0.947 3.023 0.382 RESID 904 (W): 2.328 -0.072 0.291 0.427 -2.043 0.726 RESID 905 (Y): 4.568 -0.313 1.030 0.134 1.995 0.018 RESID 906 (E): -3.888 0.347 1.036 0.829 -0.695 -0.226 RESID 907 (G): 2.961 ----- -2.359 0.545 ----- 1.000 RESID 908 (R): -1.612 0.152 -0.834 -0.279 0.562 0.223 RESID 909 (I): 2.266 0.413 -1.709 -3.103 -2.312 -0.660 RESID 910 (P): ----- 0.217 -1.538 -11.782 -1.399 ----- RESID 911 (G): 13.303 ----- -0.231 0.347 ----- -0.463 RESID 912 (T): -4.549 0.447 0.000 -3.210 5.738 -0.166 RESID 913 (S): 9.383 0.162 0.857 -1.643 -1.501 -0.661 RESID 914 (R): 4.394 -0.409 0.829 1.428 -2.166 0.692 RESID 915 (Q): 2.713 0.154 0.130 0.683 -1.578 -0.611 RESID 916 (G): 1.405 ----- 0.953 -0.460 ----- 0.160 RESID 917 (I): -2.187 1.670 2.982 1.785 0.321 1.171 RESID 918 (F): -1.713 ----- -1.746 0.570 -0.501 1.242 RESID 919 (P): ----- -0.289 0.855 -1.032 -0.752 ----- RESID 920 (I): -0.540 -0.100 -0.903 -1.869 1.297 -0.205 RESID 921 (T): -6.267 0.294 0.499 -2.298 0.889 -1.031 RESID 922 (Y): -1.618 -0.262 0.665 0.777 -0.208 0.121 RESID 923 (V): -4.436 0.162 -1.103 -1.071 -0.387 -0.280 RESID 924 (D): -2.313 0.117 0.641 1.002 -0.770 -0.232 RESID 925 (V): -1.657 -0.211 0.055 1.323 -0.308 0.244 RESID 926 (I): 2.608 -0.221 -0.779 -0.102 -0.028 0.344 RESID 927 (K): 2.389 0.098 -0.306 0.637 0.581 0.476 RESID 928 (R): 3.409 0.029 -1.907 0.720 0.894 0.061 RESID 929 (P): ----- 0.205 ----- -2.513 -0.563 ----- DATA CS_STAT_INFO N RMS: 3.367 ppm Count: 129 Average Difference: -0.277 +/- 3.368 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 147 Average Difference: 0.031 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 137 Average Difference: 0.017 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.558 ppm Count: 138 Average Difference: 0.183 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 127 Average Difference: -0.005 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 129 Average Difference: -0.101 +/- 0.497 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.469 -0.073 RESID 790 (M): CA 55.378 55.378 55.685 -0.307 RESID 790 (M): CB 32.960 32.960 33.572 -0.612 RESID 791 (S): N 118.373 118.373 115.367 3.006 RESID 791 (S): HA 4.362 4.362 4.203 0.159 RESID 791 (S): C 175.043 175.043 173.808 1.235 RESID 791 (S): CA 58.532 58.532 58.366 0.166 RESID 791 (S): CB 63.749 63.749 62.361 1.388 RESID 791 (S): H 8.657 8.657 8.321 0.336 RESID 792 (G): N 111.254 111.254 107.662 3.592 RESID 792 (G): C 174.362 174.362 173.671 0.691 RESID 792 (G): CA 45.539 45.539 44.444 1.095 RESID 792 (G): H 8.560 8.560 8.239 0.321 RESID 793 (S): N 115.369 115.369 114.453 0.916 RESID 793 (S): HA 4.409 4.409 4.664 -0.255 RESID 793 (S): C 174.396 174.396 173.617 0.779 RESID 793 (S): CA 58.485 58.485 57.810 0.675 RESID 793 (S): CB 63.845 63.845 65.794 -1.949 RESID 793 (S): H 8.102 8.102 8.178 -0.076 RESID 794 (E): N 122.660 122.660 122.484 0.176 RESID 794 (E): HA 4.210 4.210 4.633 -0.423 RESID 794 (E): C 175.970 175.970 175.983 -0.013 RESID 794 (E): CA 56.849 56.849 56.121 0.728 RESID 794 (E): CB 30.261 30.261 30.450 -0.189 RESID 794 (E): H 8.565 8.565 8.603 -0.038 RESID 795 (M): N 119.544 119.544 121.258 -1.714 RESID 795 (M): HA 4.653 4.653 4.918 -0.265 RESID 795 (M): C 175.590 175.590 176.622 -1.032 RESID 795 (M): CA 55.135 55.135 54.785 0.350 RESID 795 (M): CB 32.378 32.378 35.208 -2.830 RESID 795 (M): H 8.156 8.156 8.482 -0.326 RESID 796 (R): N 122.177 122.177 120.963 1.214 RESID 796 (R): HA 4.911 4.911 4.953 -0.042 RESID 796 (R): C 173.378 173.378 174.086 -0.708 RESID 796 (R): CA 52.935 52.935 53.370 -0.435 RESID 796 (R): CB 32.172 32.172 30.611 1.561 RESID 796 (R): H 8.358 8.358 8.667 -0.309 RESID 797 (P): HA 4.696 4.696 4.114 0.582 RESID 797 (P): C 175.805 175.805 175.445 0.360 RESID 797 (P): CA 62.157 62.157 63.206 -1.049 RESID 797 (P): CB 32.377 32.377 31.892 0.485 RESID 798 (A): N 123.383 123.383 125.202 -1.819 RESID 798 (A): HA 4.699 4.699 4.952 -0.253 RESID 798 (A): C 173.534 173.534 175.131 -1.597 RESID 798 (A): CA 50.823 50.823 50.048 0.775 RESID 798 (A): CB 23.723 23.723 23.511 0.212 RESID 798 (A): H 8.820 8.820 9.010 -0.190 RESID 799 (R): N 118.968 118.968 121.742 -2.774 RESID 799 (R): HA 5.341 5.341 4.727 0.614 RESID 799 (R): C 176.215 176.215 174.993 1.222 RESID 799 (R): CA 53.122 53.122 54.158 -1.036 RESID 799 (R): CB 34.439 34.439 33.753 0.686 RESID 799 (R): H 8.803 8.803 8.106 0.697 RESID 800 (A): N 128.073 128.073 129.081 -1.008 RESID 800 (A): HA 4.537 4.537 4.561 -0.024 RESID 800 (A): C 178.146 178.146 176.712 1.434 RESID 800 (A): CA 52.208 52.208 51.776 0.432 RESID 800 (A): CB 18.654 18.654 19.740 -1.086 RESID 800 (A): H 9.037 9.037 8.897 0.140 RESID 801 (K): N 127.334 127.334 125.671 1.663 RESID 801 (K): HA 3.758 3.758 4.263 -0.505 RESID 801 (K): C 174.213 174.213 175.690 -1.477 RESID 801 (K): CA 57.344 57.344 56.995 0.349 RESID 801 (K): CB 33.647 33.647 33.931 -0.284 RESID 801 (K): H 9.291 9.291 8.678 0.613 RESID 802 (F): N 111.696 111.696 114.861 -3.165 RESID 802 (F): HA 4.741 4.741 4.683 0.058 RESID 802 (F): C 173.408 173.408 173.933 -0.525 RESID 802 (F): CA 53.369 53.369 56.623 -3.254 RESID 802 (F): CB 43.242 43.242 43.034 0.208 RESID 802 (F): H 7.069 7.069 7.436 -0.367 RESID 803 (D): N 117.498 117.498 120.232 -2.734 RESID 803 (D): HA 4.524 4.524 4.975 -0.451 RESID 803 (D): C 175.782 175.782 175.053 0.729 RESID 803 (D): CA 54.726 54.726 53.402 1.324 RESID 803 (D): CB 41.154 41.154 40.956 0.198 RESID 803 (D): H 8.339 8.339 8.773 -0.434 RESID 804 (F): N 123.264 123.264 122.901 0.363 RESID 804 (F): HA 4.992 4.992 4.706 0.286 RESID 804 (F): C 173.750 173.750 174.110 -0.360 RESID 804 (F): CA 56.221 56.221 56.429 -0.208 RESID 804 (F): CB 42.132 42.132 42.547 -0.415 RESID 804 (F): H 9.223 9.223 8.975 0.248 RESID 805 (K): N 129.548 129.548 128.117 1.431 RESID 805 (K): HA 4.121 4.121 4.261 -0.140 RESID 805 (K): C 174.042 174.042 174.688 -0.646 RESID 805 (K): CA 54.368 54.368 55.064 -0.696 RESID 805 (K): CB 31.781 31.781 33.535 -1.754 RESID 805 (K): H 8.125 8.125 8.154 -0.029 RESID 806 (A): N 127.231 127.231 127.272 -0.041 RESID 806 (A): HA 3.882 3.882 4.033 -0.151 RESID 806 (A): C 178.066 178.066 176.938 1.128 RESID 806 (A): CA 51.598 51.598 52.367 -0.769 RESID 806 (A): CB 20.505 20.505 19.124 1.381 RESID 806 (A): H 7.291 7.291 8.298 -1.007 RESID 807 (Q): N 121.482 121.482 121.527 -0.045 RESID 807 (Q): HA 4.326 4.326 4.498 -0.172 RESID 807 (Q): C 175.927 175.927 176.395 -0.468 RESID 807 (Q): CA 56.206 56.206 56.328 -0.122 RESID 807 (Q): CB 30.942 30.942 29.964 0.978 RESID 807 (Q): H 9.375 9.375 8.956 0.419 RESID 808 (T): N 108.842 108.842 111.562 -2.720 RESID 808 (T): HA 4.661 4.661 4.639 0.022 RESID 808 (T): C 175.262 175.262 174.598 0.664 RESID 808 (T): CA 59.313 59.313 60.235 -0.922 RESID 808 (T): CB 71.810 71.810 71.124 0.686 RESID 808 (T): H 7.472 7.472 7.725 -0.253 RESID 809 (L): N 119.518 119.518 120.685 -1.167 RESID 809 (L): HA 4.200 4.200 4.165 0.035 RESID 809 (L): C 177.895 177.895 177.724 0.171 RESID 809 (L): CA 57.087 57.087 57.395 -0.308 RESID 809 (L): CB 41.901 41.901 41.886 0.015 RESID 809 (L): H 8.387 8.387 8.391 -0.004 RESID 810 (K): N 115.587 115.587 115.872 -0.285 RESID 810 (K): HA 4.230 4.230 4.073 0.157 RESID 810 (K): C 177.172 177.172 177.117 0.055 RESID 810 (K): CA 56.807 56.807 58.167 -1.360 RESID 810 (K): CB 33.059 33.059 32.488 0.571 RESID 810 (K): H 7.707 7.707 8.058 -0.351 RESID 811 (E): N 119.522 119.522 118.585 0.937 RESID 811 (E): HA 4.699 4.699 4.677 0.022 RESID 811 (E): C 174.240 174.240 175.685 -1.445 RESID 811 (E): CA 55.419 55.419 56.526 -1.107 RESID 811 (E): CB 32.354 32.354 30.443 1.911 RESID 811 (E): H 7.244 7.244 7.464 -0.220 RESID 812 (L): N 126.910 126.910 124.930 1.980 RESID 812 (L): C 172.269 172.269 175.058 -2.789 RESID 812 (L): CA 50.511 50.511 51.214 -0.703 RESID 812 (L): CB 45.092 45.092 42.853 2.239 RESID 812 (L): H 9.168 9.168 8.069 1.099 RESID 813 (P): HA 4.437 4.437 4.746 -0.309 RESID 813 (P): C 176.755 176.755 175.315 1.440 RESID 813 (P): CA 62.546 62.546 62.588 -0.042 RESID 813 (P): CB 31.975 31.975 32.677 -0.702 RESID 814 (L): N 118.726 118.726 122.064 -3.338 RESID 814 (L): HA 4.646 4.646 4.764 -0.118 RESID 814 (L): C 176.452 176.452 175.489 0.963 RESID 814 (L): CA 53.391 53.391 54.197 -0.806 RESID 814 (L): CB 46.896 46.896 46.991 -0.095 RESID 814 (L): H 8.532 8.532 8.713 -0.181 RESID 815 (Q): N 123.473 123.473 122.203 1.270 RESID 815 (Q): HA 4.751 4.751 4.770 -0.019 RESID 815 (Q): C 174.820 174.820 174.503 0.317 RESID 815 (Q): CA 53.336 53.336 53.390 -0.054 RESID 815 (Q): CB 31.094 31.094 31.461 -0.367 RESID 815 (Q): H 8.938 8.938 8.821 0.117 RESID 816 (K): N 122.982 122.982 124.955 -1.973 RESID 816 (K): HA 3.115 3.115 3.795 -0.680 RESID 816 (K): C 177.030 177.030 176.717 0.313 RESID 816 (K): CA 58.676 58.676 58.191 0.485 RESID 816 (K): CB 32.242 32.242 31.148 1.094 RESID 816 (K): H 8.888 8.888 9.022 -0.134 RESID 817 (G): N 115.370 115.370 114.409 0.961 RESID 817 (G): C 174.271 174.271 174.548 -0.277 RESID 817 (G): CA 44.661 44.661 44.702 -0.041 RESID 817 (G): H 8.870 8.870 8.956 -0.086 RESID 818 (D): N 123.102 123.102 122.644 0.458 RESID 818 (D): HA 4.329 4.329 4.622 -0.293 RESID 818 (D): C 175.076 175.076 176.182 -1.106 RESID 818 (D): CA 55.595 55.595 54.656 0.939 RESID 818 (D): CB 41.538 41.538 41.822 -0.284 RESID 818 (D): H 8.468 8.468 8.370 0.098 RESID 819 (I): N 121.053 121.053 124.954 -3.901 RESID 819 (I): HA 4.820 4.820 4.557 0.263 RESID 819 (I): C 175.630 175.630 176.094 -0.464 RESID 819 (I): CA 58.602 58.602 59.687 -1.085 RESID 819 (I): CB 36.541 36.541 37.224 -0.683 RESID 819 (I): H 8.286 8.286 8.172 0.114 RESID 820 (V): N 124.554 124.554 120.162 4.392 RESID 820 (V): HA 4.679 4.679 5.207 -0.528 RESID 820 (V): C 172.751 172.751 174.136 -1.385 RESID 820 (V): CA 57.861 57.861 58.970 -1.109 RESID 820 (V): CB 34.372 34.372 35.736 -1.364 RESID 820 (V): H 8.717 8.717 8.848 -0.131 RESID 821 (Y): N 120.296 120.296 121.486 -1.190 RESID 821 (Y): HA 4.803 4.803 4.880 -0.077 RESID 821 (Y): C 175.760 175.760 175.891 -0.131 RESID 821 (Y): CA 56.838 56.838 56.901 -0.063 RESID 821 (Y): CB 40.132 40.132 39.953 0.179 RESID 821 (Y): H 8.360 8.360 9.017 -0.657 RESID 822 (I): N 123.440 123.440 125.291 -1.851 RESID 822 (I): HA 3.865 3.865 4.513 -0.648 RESID 822 (I): C 176.541 176.541 176.201 0.340 RESID 822 (I): CA 62.327 62.327 62.069 0.258 RESID 822 (I): CB 39.429 39.429 38.267 1.162 RESID 822 (I): H 8.991 8.991 8.436 0.555 RESID 823 (Y): N 127.197 127.197 126.260 0.937 RESID 823 (Y): HA 5.068 5.068 5.022 0.046 RESID 823 (Y): C 176.327 176.327 174.886 1.441 RESID 823 (Y): CA 56.331 56.331 55.956 0.375 RESID 823 (Y): CB 38.285 38.285 40.697 -2.412 RESID 823 (Y): H 9.699 9.699 8.319 1.380 RESID 824 (K): N 113.691 113.691 120.280 -6.589 RESID 824 (K): HA 4.664 4.664 4.195 0.469 RESID 824 (K): C 174.044 174.044 173.477 0.567 RESID 824 (K): CA 55.301 55.301 55.718 -0.417 RESID 824 (K): CB 35.104 35.104 34.576 0.528 RESID 824 (K): H 7.904 7.904 7.150 0.754 RESID 825 (Q): N 122.998 122.998 124.868 -1.870 RESID 825 (Q): HA 4.614 4.614 3.794 0.820 RESID 825 (Q): C 175.372 175.372 174.529 0.843 RESID 825 (Q): CA 55.970 55.970 55.841 0.129 RESID 825 (Q): CB 29.014 29.014 29.063 -0.049 RESID 825 (Q): H 9.091 9.091 8.462 0.629 RESID 826 (I): N 126.911 126.911 125.776 1.135 RESID 826 (I): HA 3.950 3.950 4.082 -0.132 RESID 826 (I): C 175.447 175.447 176.438 -0.991 RESID 826 (I): CA 62.062 62.062 61.561 0.501 RESID 826 (I): CB 38.179 38.179 38.544 -0.365 RESID 826 (I): H 8.356 8.356 8.020 0.336 RESID 827 (D): N 118.575 118.575 117.539 1.036 RESID 827 (D): HA 4.419 4.419 4.956 -0.537 RESID 827 (D): C 175.673 175.673 176.298 -0.625 RESID 827 (D): CA 53.255 53.255 52.625 0.630 RESID 827 (D): CB 40.120 40.120 42.632 -2.512 RESID 827 (D): H 7.952 7.952 8.015 -0.063 RESID 828 (Q): N 113.633 113.633 118.849 -5.216 RESID 828 (Q): HA 3.872 3.872 4.199 -0.327 RESID 828 (Q): C 175.745 175.745 176.186 -0.441 RESID 828 (Q): CA 58.261 58.261 58.503 -0.242 RESID 828 (Q): CB 28.498 28.498 29.075 -0.577 RESID 828 (Q): H 8.468 8.468 8.742 -0.274 RESID 829 (N): N 114.412 114.412 114.009 0.403 RESID 829 (N): HA 4.742 4.742 4.777 -0.035 RESID 829 (N): C 175.652 175.652 173.578 2.074 RESID 829 (N): CA 53.641 53.641 53.143 0.498 RESID 829 (N): CB 41.815 41.815 39.162 2.653 RESID 829 (N): H 8.799 8.799 8.272 0.527 RESID 830 (W): N 121.661 121.661 118.348 3.313 RESID 830 (W): HA 4.810 4.810 5.027 -0.217 RESID 830 (W): C 175.077 175.077 175.058 0.019 RESID 830 (W): CA 57.290 57.290 56.717 0.574 RESID 830 (W): CB 32.570 32.570 32.155 0.415 RESID 830 (W): H 8.033 8.033 7.309 0.724 RESID 831 (Y): N 120.163 120.163 121.212 -1.049 RESID 831 (Y): HA 5.045 5.045 4.685 0.360 RESID 831 (Y): C 173.672 173.672 173.174 0.498 RESID 831 (Y): CA 56.372 56.372 56.928 -0.556 RESID 831 (Y): CB 42.726 42.726 43.602 -0.876 RESID 831 (Y): H 8.721 8.721 9.197 -0.476 RESID 832 (E): N 117.935 117.935 120.109 -2.174 RESID 832 (E): HA 4.937 4.937 4.667 0.270 RESID 832 (E): C 176.121 176.121 174.606 1.515 RESID 832 (E): CA 54.404 54.404 53.980 0.424 RESID 832 (E): CB 33.955 33.955 33.798 0.157 RESID 832 (E): H 8.696 8.696 7.996 0.700 RESID 833 (G): N 115.171 115.171 111.062 4.109 RESID 833 (G): C 168.962 168.962 171.984 -3.022 RESID 833 (G): CA 46.623 46.623 45.586 1.037 RESID 833 (G): H 9.063 9.063 8.042 1.021 RESID 834 (E): N 117.849 117.849 121.213 -3.364 RESID 834 (E): HA 5.689 5.689 5.696 -0.007 RESID 834 (E): C 175.077 175.077 175.599 -0.522 RESID 834 (E): CA 53.966 53.966 54.489 -0.523 RESID 834 (E): CB 35.044 35.044 32.814 2.230 RESID 834 (E): H 8.708 8.708 9.265 -0.557 RESID 835 (H): N 120.973 120.973 124.749 -3.776 RESID 835 (H): HA 4.834 4.834 5.201 -0.367 RESID 835 (H): C 174.509 174.509 175.154 -0.645 RESID 835 (H): CA 56.249 56.249 54.907 1.342 RESID 835 (H): CB 33.211 33.211 32.476 0.735 RESID 835 (H): H 8.799 8.799 9.519 -0.720 RESID 836 (H): N 125.728 125.728 124.689 1.039 RESID 836 (H): HA 4.166 4.166 4.124 0.042 RESID 836 (H): C 175.012 175.012 175.344 -0.332 RESID 836 (H): CA 55.689 55.689 56.993 -1.304 RESID 836 (H): CB 27.994 27.994 27.762 0.232 RESID 836 (H): H 9.163 9.163 9.168 -0.005 RESID 837 (G): N 104.909 104.909 103.457 1.452 RESID 837 (G): C 173.235 173.235 173.643 -0.408 RESID 837 (G): CA 45.654 45.654 45.072 0.582 RESID 837 (G): H 9.070 9.070 8.549 0.521 RESID 838 (R): N 122.925 122.925 119.201 3.724 RESID 838 (R): HA 4.593 4.593 4.734 -0.141 RESID 838 (R): C 173.682 173.682 174.360 -0.678 RESID 838 (R): CA 54.881 54.881 54.770 0.111 RESID 838 (R): CB 32.058 32.058 33.901 -1.843 RESID 838 (R): H 7.814 7.814 7.945 -0.131 RESID 839 (V): N 123.572 123.572 121.300 2.272 RESID 839 (V): HA 5.134 5.134 5.275 -0.141 RESID 839 (V): C 177.296 177.296 175.695 1.601 RESID 839 (V): CA 60.200 60.200 61.490 -1.290 RESID 839 (V): CB 33.994 33.994 34.472 -0.478 RESID 839 (V): H 8.360 8.360 8.738 -0.378 RESID 840 (G): N 114.006 114.006 114.502 -0.496 RESID 840 (G): C 171.246 171.246 171.745 -0.499 RESID 840 (G): CA 45.896 45.896 44.998 0.898 RESID 840 (G): H 8.951 8.951 8.398 0.553 RESID 841 (I): N 112.496 112.496 115.239 -2.743 RESID 841 (I): HA 5.881 5.881 4.762 1.119 RESID 841 (I): C 176.120 176.120 173.838 2.282 RESID 841 (I): CA 59.367 59.367 58.502 0.865 RESID 841 (I): CB 40.917 40.917 41.796 -0.879 RESID 841 (I): H 8.434 8.434 8.220 0.214 RESID 842 (F): N 116.289 116.289 115.759 0.530 RESID 842 (F): HA 4.971 4.971 4.823 0.148 RESID 842 (F): C 171.777 171.777 172.429 -0.652 RESID 842 (F): CA 54.265 54.265 55.556 -1.290 RESID 842 (F): CB 37.515 37.515 39.467 -1.952 RESID 842 (F): H 8.408 8.408 8.224 0.184 RESID 843 (P): HA 3.934 3.934 4.291 -0.357 RESID 843 (P): C 178.228 178.228 177.783 0.445 RESID 843 (P): CA 61.613 61.613 61.968 -0.355 RESID 843 (P): CB 31.395 31.395 31.178 0.217 RESID 844 (R): N 122.291 122.291 124.992 -2.701 RESID 844 (R): HA 3.944 3.944 3.902 0.042 RESID 844 (R): C 178.171 178.171 177.879 0.292 RESID 844 (R): CA 58.618 58.618 59.008 -0.390 RESID 844 (R): CB 30.297 30.297 28.908 1.389 RESID 844 (R): H 7.906 7.906 8.061 -0.155 RESID 845 (T): N 105.068 105.068 110.986 -5.918 RESID 845 (T): HA 4.159 4.159 4.194 -0.035 RESID 845 (T): C 175.363 175.363 175.077 0.286 RESID 845 (T): CA 63.035 63.035 64.554 -1.519 RESID 845 (T): CB 69.022 69.022 68.685 0.337 RESID 845 (T): H 7.907 7.907 7.826 0.081 RESID 846 (Y): N 118.977 118.977 120.160 -1.183 RESID 846 (Y): HA 4.535 4.535 4.711 -0.176 RESID 846 (Y): C 174.917 174.917 174.237 0.680 RESID 846 (Y): CA 58.751 58.751 58.719 0.032 RESID 846 (Y): CB 38.055 38.055 39.670 -1.615 RESID 846 (Y): H 7.611 7.611 8.464 -0.853 RESID 847 (I): N 113.230 113.230 112.153 1.077 RESID 847 (I): HA 5.099 5.099 5.131 -0.032 RESID 847 (I): C 174.141 174.141 174.337 -0.196 RESID 847 (I): CA 57.454 57.454 58.343 -0.889 RESID 847 (I): CB 42.191 42.191 41.887 0.304 RESID 847 (I): H 7.390 7.390 7.121 0.269 RESID 848 (E): N 121.909 121.909 118.252 3.657 RESID 848 (E): HA 4.548 4.548 4.599 -0.051 RESID 848 (E): C 175.193 175.193 175.532 -0.339 RESID 848 (E): CA 53.664 53.664 53.778 -0.114 RESID 848 (E): CB 32.624 32.624 32.594 0.030 RESID 848 (E): H 8.786 8.786 8.677 0.109 RESID 849 (L): N 126.431 126.431 123.117 3.314 RESID 849 (L): HA 4.091 4.091 4.428 -0.337 RESID 849 (L): C 177.019 177.019 176.277 0.742 RESID 849 (L): CA 55.667 55.667 53.689 1.978 RESID 849 (L): CB 41.542 41.542 42.362 -0.820 RESID 849 (L): H 8.730 8.730 8.350 0.380 RESID 850 (L): N 123.942 123.942 126.117 -2.175 RESID 850 (L): HA 4.562 4.562 4.053 0.509 RESID 850 (L): C 174.453 174.453 174.158 0.295 RESID 850 (L): CA 52.805 52.805 54.449 -1.644 RESID 850 (L): CB 40.963 40.963 40.919 0.044 RESID 850 (L): H 7.846 7.846 8.759 -0.913 RESID 852 (P): HA 4.329 4.329 4.281 0.048 RESID 852 (P): C 176.580 176.580 176.811 -0.231 RESID 852 (P): CA 62.903 62.903 63.610 -0.707 RESID 852 (P): CB 31.765 31.765 31.974 -0.208 RESID 853 (A): N 124.102 124.102 125.390 -1.288 RESID 853 (A): HA 4.240 4.240 4.281 -0.041 RESID 853 (A): C 177.767 177.767 177.301 0.466 RESID 853 (A): CA 52.258 52.258 52.699 -0.441 RESID 853 (A): CB 19.516 19.516 19.285 0.231 RESID 853 (A): H 8.354 8.354 8.233 0.121 RESID 854 (E): N 120.540 120.540 122.174 -1.634 RESID 854 (E): HA 4.203 4.203 4.319 -0.116 RESID 854 (E): C 176.402 176.402 175.909 0.493 RESID 854 (E): CA 56.380 56.380 56.171 0.209 RESID 854 (E): CB 30.432 30.432 30.006 0.426 RESID 854 (E): H 8.348 8.348 8.493 -0.145 RESID 855 (K): N 122.717 122.717 121.033 1.684 RESID 855 (K): HA 4.215 4.215 4.170 0.045 RESID 855 (K): C 176.078 176.078 176.508 -0.430 RESID 855 (K): CA 56.018 56.018 56.916 -0.898 RESID 855 (K): CB 33.187 33.187 32.248 0.939 RESID 855 (K): H 8.305 8.305 8.429 -0.124 RESID 856 (A): N 125.584 125.584 122.150 3.434 RESID 856 (A): HA 4.241 4.241 4.098 0.143 RESID 856 (A): C 177.276 177.276 175.910 1.366 RESID 856 (A): CA 52.046 52.046 52.829 -0.783 RESID 856 (A): CB 19.294 19.294 18.864 0.430 RESID 856 (A): H 8.219 8.219 7.609 0.610 RESID 857 (Q): N 121.223 121.223 118.159 3.064 RESID 857 (Q): C 173.964 173.964 174.344 -0.380 RESID 857 (Q): CA 53.490 53.490 54.023 -0.533 RESID 857 (Q): CB 29.040 29.040 28.829 0.211 RESID 857 (Q): H 8.333 8.333 8.299 0.034 RESID 858 (P): HA 4.338 4.338 4.560 -0.222 RESID 858 (P): C 176.696 176.696 176.292 0.404 RESID 858 (P): CA 62.910 62.910 62.809 0.102 RESID 858 (P): CB 32.075 32.075 31.015 1.060 RESID 859 (K): N 121.891 121.891 119.141 2.750 RESID 859 (K): HA 4.190 4.190 4.364 -0.174 RESID 859 (K): C 176.382 176.382 178.069 -1.687 RESID 859 (K): CA 56.130 56.130 56.770 -0.640 RESID 859 (K): CB 33.070 33.070 33.518 -0.448 RESID 859 (K): H 8.355 8.355 8.098 0.257 RESID 860 (K): N 123.002 123.002 118.963 4.039 RESID 860 (K): HA 4.245 4.245 4.129 0.116 RESID 860 (K): C 176.131 176.131 176.383 -0.252 RESID 860 (K): CA 55.852 55.852 58.071 -2.219 RESID 860 (K): CB 33.148 33.148 32.275 0.873 RESID 860 (K): H 8.267 8.267 8.157 0.110 RESID 861 (L): N 124.576 124.576 121.954 2.622 RESID 861 (L): HA 4.356 4.356 4.442 -0.086 RESID 861 (L): C 177.069 177.069 176.059 1.010 RESID 861 (L): CA 54.795 54.795 54.390 0.405 RESID 861 (L): CB 42.350 42.350 41.292 1.058 RESID 861 (L): H 8.316 8.316 7.738 0.578 RESID 862 (T): N 117.878 117.878 116.911 0.967 RESID 862 (T): HA 4.729 4.729 4.793 -0.064 RESID 862 (T): C 172.639 172.639 173.548 -0.909 RESID 862 (T): CA 59.644 59.644 59.749 -0.105 RESID 862 (T): CB 69.476 69.476 69.399 0.077 RESID 862 (T): H 8.162 8.162 7.794 0.368 RESID 863 (P): HA 4.368 4.368 4.420 -0.052 RESID 863 (P): C 176.753 176.753 176.009 0.744 RESID 863 (P): CA 63.192 63.192 64.337 -1.145 RESID 863 (P): CB 32.058 32.058 31.643 0.415 RESID 864 (V): N 120.359 120.359 113.109 7.250 RESID 864 (V): HA 3.985 3.985 4.554 -0.569 RESID 864 (V): C 175.964 175.964 174.101 1.863 RESID 864 (V): CA 62.342 62.342 59.926 2.416 RESID 864 (V): CB 32.521 32.521 35.308 -2.787 RESID 864 (V): H 8.102 8.102 7.496 0.606 RESID 865 (Q): N 124.642 124.642 119.556 5.086 RESID 865 (Q): HA 4.286 4.286 4.739 -0.453 RESID 865 (Q): C 175.443 175.443 175.404 0.039 RESID 865 (Q): CA 55.595 55.595 54.989 0.606 RESID 865 (Q): CB 29.739 29.739 31.654 -1.915 RESID 865 (Q): H 8.333 8.333 8.301 0.032 RESID 866 (V): N 123.436 123.436 121.542 1.894 RESID 866 (V): HA 3.969 3.969 4.355 -0.386 RESID 866 (V): C 175.685 175.685 175.285 0.400 RESID 866 (V): CA 62.398 62.398 61.887 0.511 RESID 866 (V): CB 32.832 32.832 32.770 0.062 RESID 866 (V): H 8.189 8.189 8.293 -0.104 RESID 867 (L): N 127.515 127.515 127.366 0.149 RESID 867 (L): HA 4.262 4.262 4.538 -0.276 RESID 867 (L): C 177.037 177.037 175.681 1.356 RESID 867 (L): CA 55.688 55.688 53.560 2.128 RESID 867 (L): CB 42.552 42.552 43.156 -0.604 RESID 867 (L): H 8.679 8.679 8.463 0.216 RESID 868 (E): N 120.794 120.794 122.003 -1.209 RESID 868 (E): HA 4.219 4.219 4.209 0.010 RESID 868 (E): C 175.353 175.353 174.859 0.494 RESID 868 (E): CA 55.753 55.753 55.971 -0.218 RESID 868 (E): CB 31.419 31.419 30.626 0.793 RESID 868 (E): H 8.272 8.272 8.238 0.034 RESID 869 (Y): N 121.165 121.165 122.789 -1.624 RESID 869 (Y): HA 4.700 4.700 4.747 -0.047 RESID 869 (Y): C 176.824 176.824 176.238 0.586 RESID 869 (Y): CA 56.809 56.809 57.215 -0.406 RESID 869 (Y): CB 38.650 38.650 41.372 -2.722 RESID 869 (Y): H 8.003 8.003 8.284 -0.281 RESID 870 (G): N 104.958 104.958 108.807 -3.849 RESID 870 (G): C 173.846 173.846 173.551 0.295 RESID 870 (G): CA 44.219 44.219 44.790 -0.571 RESID 870 (G): H 8.590 8.590 8.719 -0.129 RESID 871 (E): N 122.341 122.341 119.571 2.770 RESID 871 (E): HA 5.222 5.222 5.167 0.055 RESID 871 (E): C 173.827 173.827 174.650 -0.823 RESID 871 (E): CA 55.859 55.859 55.349 0.510 RESID 871 (E): CB 34.934 34.934 34.387 0.547 RESID 871 (E): H 9.246 9.246 7.895 1.351 RESID 872 (A): N 126.709 126.709 123.672 3.037 RESID 872 (A): HA 5.104 5.104 5.355 -0.251 RESID 872 (A): C 174.022 174.022 174.765 -0.743 RESID 872 (A): CA 50.135 50.135 50.752 -0.617 RESID 872 (A): CB 24.498 24.498 22.938 1.560 RESID 872 (A): H 9.266 9.266 8.864 0.402 RESID 873 (I): N 118.554 118.554 119.636 -1.082 RESID 873 (I): HA 4.614 4.614 4.845 -0.231 RESID 873 (I): C 176.132 176.132 174.890 1.242 RESID 873 (I): CA 58.788 58.788 59.171 -0.383 RESID 873 (I): CB 40.630 40.630 42.456 -1.826 RESID 873 (I): H 8.522 8.522 8.429 0.093 RESID 874 (A): N 129.739 129.739 130.250 -0.511 RESID 874 (A): HA 4.037 4.037 3.421 0.616 RESID 874 (A): C 178.259 178.259 176.445 1.814 RESID 874 (A): CA 53.337 53.337 52.659 0.678 RESID 874 (A): CB 21.278 21.278 18.863 2.415 RESID 874 (A): H 8.608 8.608 8.503 0.105 RESID 875 (K): N 127.308 127.308 125.640 1.668 RESID 875 (K): HA 4.024 4.024 4.183 -0.159 RESID 875 (K): C 174.098 174.098 175.573 -1.475 RESID 875 (K): CA 57.099 57.099 58.337 -1.238 RESID 875 (K): CB 33.984 33.984 34.330 -0.346 RESID 875 (K): H 9.298 9.298 8.332 0.966 RESID 876 (F): N 113.423 113.423 116.148 -2.725 RESID 876 (F): HA 4.911 4.911 4.815 0.096 RESID 876 (F): C 174.050 174.050 173.868 0.182 RESID 876 (F): CA 53.845 53.845 56.487 -2.642 RESID 876 (F): CB 43.742 43.742 41.491 2.251 RESID 876 (F): H 7.328 7.328 7.638 -0.310 RESID 877 (N): N 116.437 116.437 122.414 -5.977 RESID 877 (N): HA 4.789 4.789 4.341 0.448 RESID 877 (N): C 174.454 174.454 174.045 0.409 RESID 877 (N): CA 53.535 53.535 54.728 -1.193 RESID 877 (N): CB 38.207 38.207 38.260 -0.053 RESID 877 (N): H 8.666 8.666 8.570 0.096 RESID 878 (F): N 123.179 123.179 126.699 -3.520 RESID 878 (F): HA 4.665 4.665 4.238 0.427 RESID 878 (F): C 173.027 173.027 173.156 -0.129 RESID 878 (F): CA 56.104 56.104 56.163 -0.058 RESID 878 (F): CB 42.086 42.086 41.461 0.625 RESID 878 (F): H 8.433 8.433 7.931 0.502 RESID 879 (N): N 127.113 127.113 125.312 1.801 RESID 879 (N): HA 4.562 4.562 4.566 -0.004 RESID 879 (N): C 173.174 173.174 173.636 -0.462 RESID 879 (N): CA 50.930 50.930 51.865 -0.936 RESID 879 (N): CB 39.387 39.387 40.259 -0.872 RESID 879 (N): H 8.000 8.000 7.921 0.079 RESID 880 (G): N 110.949 110.949 110.264 0.685 RESID 880 (G): C 173.383 173.383 174.484 -1.101 RESID 880 (G): CA 45.658 45.658 44.550 1.108 RESID 880 (G): H 7.997 7.997 8.508 -0.511 RESID 881 (D): N 122.408 122.408 121.790 0.618 RESID 881 (D): HA 4.633 4.633 4.548 0.085 RESID 881 (D): C 176.286 176.286 176.775 -0.489 RESID 881 (D): CA 55.196 55.196 56.000 -0.804 RESID 881 (D): CB 43.140 43.140 41.210 1.930 RESID 881 (D): H 8.796 8.796 8.559 0.237 RESID 882 (T): N 108.354 108.354 108.817 -0.463 RESID 882 (T): HA 4.583 4.583 4.756 -0.173 RESID 882 (T): C 175.948 175.948 174.942 1.006 RESID 882 (T): CA 60.352 60.352 59.882 0.470 RESID 882 (T): CB 71.649 71.649 71.541 0.108 RESID 882 (T): H 7.541 7.541 7.893 -0.352 RESID 883 (Q): N 118.622 118.622 118.557 0.065 RESID 883 (Q): HA 4.152 4.152 4.067 0.085 RESID 883 (Q): C 176.478 176.478 176.260 0.218 RESID 883 (Q): CA 58.196 58.196 58.323 -0.127 RESID 883 (Q): CB 28.669 28.669 27.968 0.701 RESID 883 (Q): H 8.710 8.710 8.807 -0.097 RESID 884 (V): N 111.473 111.473 117.949 -6.476 RESID 884 (V): HA 4.207 4.207 3.830 0.377 RESID 884 (V): C 176.430 176.430 176.429 0.001 RESID 884 (V): CA 62.293 62.293 65.084 -2.791 RESID 884 (V): CB 31.924 31.924 31.927 -0.003 RESID 884 (V): H 7.260 7.260 7.461 -0.201 RESID 885 (E): N 121.794 121.794 116.751 5.043 RESID 885 (E): HA 4.908 4.908 4.776 0.132 RESID 885 (E): C 175.369 175.369 176.072 -0.703 RESID 885 (E): CA 55.310 55.310 55.829 -0.519 RESID 885 (E): CB 31.789 31.789 30.337 1.452 RESID 885 (E): H 7.455 7.455 7.754 -0.299 RESID 886 (M): N 125.473 125.473 125.115 0.358 RESID 886 (M): HA 4.534 4.534 4.427 0.107 RESID 886 (M): C 172.841 172.841 174.590 -1.749 RESID 886 (M): CA 54.129 54.129 54.799 -0.670 RESID 886 (M): CB 35.157 35.157 33.138 2.019 RESID 886 (M): H 8.996 8.996 8.484 0.512 RESID 887 (S): N 118.425 118.425 119.907 -1.482 RESID 887 (S): HA 4.402 4.402 4.428 -0.026 RESID 887 (S): C 174.667 174.667 173.257 1.410 RESID 887 (S): CA 58.612 58.612 57.070 1.542 RESID 887 (S): CB 64.186 64.186 64.445 -0.259 RESID 887 (S): H 7.888 7.888 8.035 -0.147 RESID 888 (F): N 116.363 116.363 121.579 -5.216 RESID 888 (F): HA 4.514 4.514 4.948 -0.434 RESID 888 (F): C 174.756 174.756 173.240 1.516 RESID 888 (F): CA 56.536 56.536 56.246 0.290 RESID 888 (F): CB 39.802 39.802 40.742 -0.940 RESID 888 (F): H 8.780 8.780 8.416 0.364 RESID 889 (R): N 121.944 121.944 119.833 2.111 RESID 889 (R): HA 4.972 4.972 4.706 0.266 RESID 889 (R): C 175.318 175.318 175.965 -0.647 RESID 889 (R): CA 53.298 53.298 53.967 -0.668 RESID 889 (R): CB 32.886 32.886 33.656 -0.770 RESID 889 (R): H 10.187 10.187 8.642 1.545 RESID 890 (K): N 119.991 119.991 121.815 -1.824 RESID 890 (K): HA 3.248 3.248 3.728 -0.480 RESID 890 (K): C 176.504 176.504 177.834 -1.330 RESID 890 (K): CA 58.396 58.396 58.384 0.012 RESID 890 (K): CB 32.829 32.829 32.505 0.323 RESID 890 (K): H 8.360 8.360 8.658 -0.298 RESID 891 (G): N 113.950 113.950 113.885 0.065 RESID 891 (G): C 174.298 174.298 174.354 -0.056 RESID 891 (G): CA 44.668 44.668 44.971 -0.303 RESID 891 (G): H 8.673 8.673 8.553 0.120 RESID 892 (E): N 119.511 119.511 121.313 -1.802 RESID 892 (E): HA 4.116 4.116 4.329 -0.213 RESID 892 (E): C 174.618 174.618 175.948 -1.330 RESID 892 (E): CA 59.515 59.515 56.017 3.498 RESID 892 (E): CB 30.581 30.581 30.718 -0.137 RESID 892 (E): H 7.856 7.856 7.834 0.022 RESID 893 (R): N 122.979 122.979 121.418 1.561 RESID 893 (R): HA 4.597 4.597 4.825 -0.228 RESID 893 (R): C 174.836 174.836 175.940 -1.104 RESID 893 (R): CA 55.528 55.528 55.970 -0.442 RESID 893 (R): CB 31.040 31.040 31.649 -0.609 RESID 893 (R): H 8.120 8.120 8.540 -0.420 RESID 894 (I): N 122.659 122.659 123.516 -0.857 RESID 894 (I): HA 4.063 4.063 4.336 -0.273 RESID 894 (I): C 175.789 175.789 174.382 1.407 RESID 894 (I): CA 60.266 60.266 60.040 0.226 RESID 894 (I): CB 43.427 43.427 42.124 1.303 RESID 894 (I): H 8.586 8.586 9.038 -0.452 RESID 895 (T): N 124.709 124.709 122.086 2.623 RESID 895 (T): HA 4.441 4.441 4.811 -0.370 RESID 895 (T): C 174.124 174.124 174.387 -0.263 RESID 895 (T): CA 62.837 62.837 61.502 1.335 RESID 895 (T): CB 69.246 69.246 69.281 -0.035 RESID 895 (T): H 9.078 9.078 8.878 0.200 RESID 896 (L): N 122.648 122.648 128.137 -5.489 RESID 896 (L): HA 4.389 4.389 4.517 -0.128 RESID 896 (L): C 174.836 174.836 176.448 -1.612 RESID 896 (L): H 8.583 8.583 8.101 0.482 RESID 897 (L): N 124.502 124.502 124.859 -0.357 RESID 897 (L): HA 4.332 4.332 4.654 -0.322 RESID 897 (L): C 176.645 176.645 177.135 -0.490 RESID 897 (L): CA 56.226 56.226 55.657 0.569 RESID 897 (L): CB 42.331 42.331 43.413 -1.082 RESID 897 (L): H 8.984 8.984 8.502 0.482 RESID 898 (R): N 108.422 108.422 113.985 -5.563 RESID 898 (R): HA 4.442 4.442 4.609 -0.167 RESID 898 (R): C 173.645 173.645 173.016 0.629 RESID 898 (R): CA 55.241 55.241 55.021 0.220 RESID 898 (R): CB 31.609 31.609 31.750 -0.141 RESID 898 (R): H 7.413 7.413 7.553 -0.141 RESID 899 (Q): N 124.503 124.503 120.360 4.143 RESID 899 (Q): HA 4.192 4.192 3.397 0.795 RESID 899 (Q): C 175.142 175.142 175.366 -0.224 RESID 899 (Q): CA 56.296 56.296 54.521 1.775 RESID 899 (Q): CB 28.489 28.489 29.530 -1.041 RESID 899 (Q): H 9.301 9.301 8.381 0.920 RESID 900 (V): N 129.109 129.109 125.855 3.254 RESID 900 (V): HA 3.666 3.666 3.782 -0.116 RESID 900 (V): C 175.298 175.298 176.244 -0.946 RESID 900 (V): CA 64.773 64.773 63.997 0.776 RESID 900 (V): CB 32.821 32.821 32.157 0.664 RESID 900 (V): H 8.475 8.475 8.101 0.374 RESID 901 (D): N 118.573 118.573 116.239 2.334 RESID 901 (D): HA 4.396 4.396 4.886 -0.490 RESID 901 (D): C 175.386 175.386 176.270 -0.884 RESID 901 (D): CA 53.300 53.300 53.041 0.259 RESID 901 (D): CB 40.163 40.163 42.649 -2.486 RESID 901 (D): H 8.038 8.038 7.651 0.387 RESID 902 (E): N 114.492 114.492 119.796 -5.304 RESID 902 (E): HA 3.832 3.832 4.195 -0.363 RESID 902 (E): C 175.973 175.973 176.539 -0.566 RESID 902 (E): CA 59.095 59.095 59.245 -0.150 RESID 902 (E): CB 29.507 29.507 29.918 -0.411 RESID 902 (E): H 8.784 8.784 8.583 0.201 RESID 903 (N): N 113.835 113.835 114.754 -0.919 RESID 903 (N): HA 4.864 4.864 4.956 -0.092 RESID 903 (N): C 175.238 175.238 173.224 2.014 RESID 903 (N): CA 53.800 53.800 52.774 1.026 RESID 903 (N): CB 42.210 42.210 39.329 2.881 RESID 903 (N): H 8.763 8.763 8.417 0.346 RESID 904 (W): N 121.517 121.517 119.161 2.356 RESID 904 (W): HA 4.950 4.950 4.873 0.077 RESID 904 (W): C 175.223 175.223 175.038 0.185 RESID 904 (W): CA 57.179 57.179 56.870 0.309 RESID 904 (W): CB 31.286 31.286 33.036 -1.750 RESID 904 (W): H 8.141 8.141 7.403 0.738 RESID 905 (Y): N 121.365 121.365 120.359 1.006 RESID 905 (Y): HA 4.916 4.916 4.666 0.250 RESID 905 (Y): C 173.702 173.702 172.915 0.787 RESID 905 (Y): CA 56.460 56.460 57.471 -1.011 RESID 905 (Y): CB 43.401 43.401 43.323 0.078 RESID 905 (Y): H 8.550 8.550 8.625 -0.075 RESID 906 (E): N 117.356 117.356 123.744 -6.388 RESID 906 (E): HA 4.885 4.885 4.885 -0.000 RESID 906 (E): C 176.159 176.159 174.945 1.214 RESID 906 (E): CA 54.795 54.795 54.234 0.561 RESID 906 (E): CB 32.590 32.590 33.494 -0.904 RESID 906 (E): H 8.707 8.707 8.447 0.260 RESID 907 (G): N 114.506 114.506 111.922 2.584 RESID 907 (G): C 169.408 169.408 171.882 -2.474 RESID 907 (G): CA 45.734 45.734 45.495 0.239 RESID 907 (G): H 9.334 9.334 8.920 0.414 RESID 908 (R): N 114.660 114.660 116.989 -2.329 RESID 908 (R): HA 5.377 5.377 5.317 0.060 RESID 908 (R): C 173.981 173.981 174.738 -0.757 RESID 908 (R): CA 54.277 54.277 54.517 -0.240 RESID 908 (R): CB 34.589 34.589 34.013 0.576 RESID 908 (R): H 8.694 8.694 8.578 0.116 RESID 909 (I): N 124.579 124.579 122.241 2.338 RESID 909 (I): HA 4.919 4.919 4.634 0.285 RESID 909 (I): C 175.024 175.024 174.847 0.177 RESID 909 (I): CA 56.699 56.699 59.122 -2.423 RESID 909 (I): CB 35.387 35.387 38.449 -3.062 RESID 909 (I): H 7.757 7.757 8.343 -0.586 RESID 910 (P): HA 4.629 4.629 4.349 0.280 RESID 910 (P): C 176.353 176.353 177.824 -1.471 RESID 910 (P): CA 52.798 52.798 64.015 -11.217 RESID 910 (P): CB 30.408 30.408 31.741 -1.333 RESID 911 (G): N 118.118 118.118 110.866 7.252 RESID 911 (G): C 173.987 173.987 174.484 -0.497 RESID 911 (G): CA 45.332 45.332 45.141 0.191 RESID 911 (G): H 7.869 7.869 8.701 -0.832 RESID 912 (T): N 109.041 109.041 113.010 -3.969 RESID 912 (T): HA 4.469 4.469 3.796 0.673 RESID 912 (T): C 174.144 174.144 174.503 -0.359 RESID 912 (T): CA 60.194 60.194 62.663 -2.469 RESID 912 (T): CB 72.812 72.812 67.720 5.092 RESID 912 (T): H 7.743 7.743 8.160 -0.417 RESID 913 (S): N 126.292 126.292 116.170 10.122 RESID 913 (S): HA 4.671 4.671 4.236 0.435 RESID 913 (S): C 174.781 174.781 174.753 0.028 RESID 913 (S): CA 57.411 57.411 60.511 -3.100 RESID 913 (S): CB 63.258 63.258 63.860 -0.602 RESID 913 (S): H 7.896 7.896 8.102 -0.206 RESID 914 (R): N 124.284 124.284 118.230 6.054 RESID 914 (R): HA 4.253 4.253 4.600 -0.347 RESID 914 (R): C 174.712 174.712 173.892 0.820 RESID 914 (R): CA 56.960 56.960 56.310 0.649 RESID 914 (R): CB 30.694 30.694 33.100 -2.406 RESID 914 (R): H 8.631 8.631 7.785 0.846 RESID 915 (Q): N 124.297 124.297 122.561 1.736 RESID 915 (Q): HA 5.381 5.381 5.351 0.030 RESID 915 (Q): C 174.377 174.377 174.016 0.361 RESID 915 (Q): CA 55.566 55.566 54.349 1.217 RESID 915 (Q): CB 31.006 31.006 32.593 -1.587 RESID 915 (Q): H 8.054 8.054 8.501 -0.447 RESID 916 (G): N 112.028 112.028 110.507 1.521 RESID 916 (G): C 172.185 172.185 171.974 0.211 RESID 916 (G): CA 45.247 45.247 45.677 -0.430 RESID 916 (G): H 8.818 8.818 8.845 -0.027 RESID 917 (I): N 113.634 113.634 116.413 -2.779 RESID 917 (I): HA 6.028 6.028 5.364 0.664 RESID 917 (I): C 176.584 176.584 174.508 2.076 RESID 917 (I): CA 59.979 59.979 58.773 1.206 RESID 917 (I): CB 41.225 41.225 41.080 0.145 RESID 917 (I): H 8.714 8.714 7.852 0.862 RESID 918 (F): N 115.806 115.806 116.432 -0.626 RESID 918 (F): C 170.959 170.959 172.472 -1.513 RESID 918 (F): CA 55.619 55.619 55.219 0.399 RESID 918 (F): CB 38.622 38.622 39.176 -0.554 RESID 918 (F): H 8.573 8.573 8.257 0.316 RESID 919 (P): HA 4.100 4.100 4.550 -0.450 RESID 919 (P): C 178.655 178.655 177.853 0.802 RESID 919 (P): CA 60.998 60.998 61.999 -1.002 RESID 919 (P): CB 31.210 31.210 32.303 -1.093 RESID 920 (I): N 123.677 123.677 120.707 2.970 RESID 920 (I): HA 3.691 3.691 3.962 -0.271 RESID 920 (I): C 176.798 176.798 177.603 -0.805 RESID 920 (I): CA 63.373 63.373 63.834 -0.461 RESID 920 (I): CB 38.851 38.851 37.289 1.562 RESID 920 (I): H 7.949 7.949 7.860 0.089 RESID 921 (T): N 106.993 106.993 113.981 -6.988 RESID 921 (T): HA 4.294 4.294 4.139 0.155 RESID 921 (T): C 175.639 175.639 174.124 1.515 RESID 921 (T): CA 62.983 62.983 63.131 -0.148 RESID 921 (T): CB 69.104 69.104 68.194 0.910 RESID 921 (T): H 7.500 7.500 8.457 -0.957 RESID 922 (Y): N 118.600 118.600 120.394 -1.794 RESID 922 (Y): HA 4.640 4.640 5.020 -0.380 RESID 922 (Y): C 175.481 175.481 173.218 2.263 RESID 922 (Y): CA 59.448 59.448 55.874 3.574 RESID 922 (Y): CB 38.600 38.600 40.056 -1.456 RESID 922 (Y): H 7.836 7.836 7.593 0.243 RESID 923 (V): N 109.058 109.058 116.513 -7.455 RESID 923 (V): HA 4.959 4.959 4.361 0.598 RESID 923 (V): C 172.905 172.905 174.646 -1.741 RESID 923 (V): CA 58.490 58.490 58.552 -0.062 RESID 923 (V): CB 35.287 35.287 34.202 1.085 RESID 923 (V): H 7.701 7.701 7.293 0.408 RESID 924 (D): N 120.115 120.115 125.248 -5.133 RESID 924 (D): HA 4.934 4.934 4.779 0.155 RESID 924 (D): C 175.863 175.863 175.275 0.588 RESID 924 (D): CA 52.934 52.934 52.277 0.657 RESID 924 (D): CB 42.263 42.263 42.912 -0.649 RESID 924 (D): H 8.658 8.658 8.612 0.046 RESID 925 (V): N 125.090 125.090 125.928 -0.838 RESID 925 (V): HA 3.679 3.679 3.864 -0.185 RESID 925 (V): C 175.620 175.620 175.746 -0.126 RESID 925 (V): CA 64.215 64.215 62.946 1.269 RESID 925 (V): CB 31.721 31.721 31.620 0.101 RESID 925 (V): H 8.911 8.911 8.687 0.224 RESID 926 (I): N 129.390 129.390 128.120 1.270 RESID 926 (I): HA 4.037 4.037 4.345 -0.308 RESID 926 (I): C 175.683 175.683 175.721 -0.038 RESID 926 (I): CA 61.578 61.578 61.875 -0.297 RESID 926 (I): CB 38.547 38.547 38.711 -0.164 RESID 926 (I): H 8.519 8.519 8.224 0.295 RESID 927 (K): N 122.060 122.060 121.065 0.995 RESID 927 (K): HA 4.612 4.612 4.514 0.098 RESID 927 (K): C 175.204 175.204 175.209 -0.005 RESID 927 (K): CA 55.597 55.597 55.481 0.116 RESID 927 (K): CB 35.633 35.633 34.885 0.748 RESID 927 (K): H 8.017 8.017 7.561 0.456 RESID 928 (R): N 126.441 126.441 126.684 -0.243 RESID 928 (R): HA 4.427 4.427 4.419 0.008 RESID 928 (R): C 173.959 173.959 175.616 -1.657 RESID 928 (R): CA 55.488 55.488 55.264 0.224 RESID 928 (R): CB 29.713 29.713 29.105 0.608 RESID 928 (R): H 8.729 8.729 8.758 -0.029 RESID 929 (P): HA 4.513 4.513 4.230 0.283 RESID 929 (P): CA 62.718 62.718 64.300 -1.582 RESID 929 (P): CB 31.616 31.616 31.898 -0.282 N HA C CA CB H RESID 791 (S): 3.006 0.159 1.235 0.166 1.388 0.336 RESID 792 (G): 3.592 ----- 0.691 1.095 ----- 0.321 RESID 793 (S): 0.916 -0.255 0.779 0.675 -1.949 -0.076 RESID 794 (E): 0.176 -0.423 -0.013 0.728 -0.189 -0.038 RESID 795 (M): -1.714 -0.265 -1.032 0.350 -2.830 -0.326 RESID 796 (R): 1.214 -0.042 -0.708 -0.435 1.561 -0.309 RESID 797 (P): ----- 0.582 0.360 -1.049 0.485 ----- RESID 798 (A): -1.819 -0.253 -1.597 0.775 0.212 -0.190 RESID 799 (R): -2.774 0.614 1.222 -1.036 0.686 0.697 RESID 800 (A): -1.008 -0.024 1.434 0.432 -1.086 0.140 RESID 801 (K): 1.663 -0.505 -1.477 0.349 -0.284 0.613 RESID 802 (F): -3.165 0.058 -0.525 -3.254 0.208 -0.367 RESID 803 (D): -2.734 -0.451 0.729 1.324 0.198 -0.434 RESID 804 (F): 0.363 0.286 -0.360 -0.208 -0.415 0.248 RESID 805 (K): 1.431 -0.140 -0.646 -0.696 -1.754 -0.029 RESID 806 (A): -0.041 -0.151 1.128 -0.769 1.381 -1.007 RESID 807 (Q): -0.045 -0.172 -0.468 -0.122 0.978 0.419 RESID 808 (T): -2.720 0.022 0.664 -0.922 0.686 -0.253 RESID 809 (L): -1.167 0.035 0.171 -0.308 0.015 -0.004 RESID 810 (K): -0.285 0.157 0.055 -1.360 0.571 -0.351 RESID 811 (E): 0.937 0.022 -1.445 -1.107 1.911 -0.220 RESID 812 (L): 1.980 ----- -2.789 -0.703 2.239 1.099 RESID 813 (P): ----- -0.309 1.440 -0.042 -0.702 ----- RESID 814 (L): -3.338 -0.118 0.963 -0.806 -0.095 -0.181 RESID 815 (Q): 1.270 -0.019 0.317 -0.054 -0.367 0.117 RESID 816 (K): -1.973 -0.680 0.313 0.485 1.094 -0.134 RESID 817 (G): 0.961 ----- -0.277 -0.041 ----- -0.086 RESID 818 (D): 0.458 -0.293 -1.106 0.939 -0.284 0.098 RESID 819 (I): -3.901 0.263 -0.464 -1.085 -0.683 0.114 RESID 820 (V): 4.392 -0.528 -1.385 -1.109 -1.364 -0.131 RESID 821 (Y): -1.190 -0.077 -0.131 -0.063 0.179 -0.657 RESID 822 (I): -1.851 -0.648 0.340 0.258 1.162 0.555 RESID 823 (Y): 0.937 0.046 1.441 0.375 -2.412 1.380 RESID 824 (K): -6.589 0.469 0.567 -0.417 0.528 0.754 RESID 825 (Q): -1.870 0.820 0.843 0.129 -0.049 0.629 RESID 826 (I): 1.135 -0.132 -0.991 0.501 -0.365 0.336 RESID 827 (D): 1.036 -0.537 -0.625 0.630 -2.512 -0.063 RESID 828 (Q): -5.216 -0.327 -0.441 -0.242 -0.577 -0.274 RESID 829 (N): 0.403 -0.035 2.074 0.498 2.653 0.527 RESID 830 (W): 3.313 -0.217 0.019 0.574 0.415 0.724 RESID 831 (Y): -1.049 0.360 0.498 -0.556 -0.876 -0.476 RESID 832 (E): -2.174 0.270 1.515 0.424 0.157 0.700 RESID 833 (G): 4.109 ----- -3.022 1.037 ----- 1.021 RESID 834 (E): -3.364 -0.007 -0.522 -0.523 2.230 -0.557 RESID 835 (H): -3.776 -0.367 -0.645 1.342 0.735 -0.720 RESID 836 (H): 1.039 0.042 -0.332 -1.304 0.232 -0.005 RESID 837 (G): 1.452 ----- -0.408 0.582 ----- 0.521 RESID 838 (R): 3.724 -0.141 -0.678 0.111 -1.843 -0.131 RESID 839 (V): 2.272 -0.141 1.601 -1.290 -0.478 -0.378 RESID 840 (G): -0.496 ----- -0.499 0.898 ----- 0.553 RESID 841 (I): -2.743 1.119 2.282 0.865 -0.879 0.214 RESID 842 (F): 0.530 0.148 -0.652 -1.290 -1.952 0.184 RESID 843 (P): ----- -0.357 0.445 -0.355 0.217 ----- RESID 844 (R): -2.701 0.042 0.292 -0.390 1.389 -0.155 RESID 845 (T): -5.918 -0.035 0.286 -1.519 0.337 0.081 RESID 846 (Y): -1.183 -0.176 0.680 0.032 -1.615 -0.853 RESID 847 (I): 1.077 -0.032 -0.196 -0.889 0.304 0.269 RESID 848 (E): 3.657 -0.051 -0.339 -0.114 0.030 0.109 RESID 849 (L): 3.314 -0.337 0.742 1.978 -0.820 0.380 RESID 850 (L): -2.175 0.509 0.295 -1.644 0.044 -0.913 RESID 852 (P): ----- 0.048 -0.231 -0.707 -0.208 ----- RESID 853 (A): -1.288 -0.041 0.466 -0.441 0.231 0.121 RESID 854 (E): -1.634 -0.116 0.493 0.209 0.426 -0.145 RESID 855 (K): 1.684 0.045 -0.430 -0.898 0.939 -0.124 RESID 856 (A): 3.434 0.143 1.366 -0.783 0.430 0.610 RESID 857 (Q): 3.064 ----- -0.380 -0.533 0.211 0.034 RESID 858 (P): ----- -0.222 0.404 0.102 1.060 ----- RESID 859 (K): 2.750 -0.174 -1.687 -0.640 -0.448 0.257 RESID 860 (K): 4.039 0.116 -0.252 -2.219 0.873 0.110 RESID 861 (L): 2.622 -0.086 1.010 0.405 1.058 0.578 RESID 862 (T): 0.967 -0.064 -0.909 -0.105 0.077 0.368 RESID 863 (P): ----- -0.052 0.744 -1.145 0.415 ----- RESID 864 (V): 7.250 -0.569 1.863 2.416 -2.787 0.606 RESID 865 (Q): 5.086 -0.453 0.039 0.606 -1.915 0.032 RESID 866 (V): 1.894 -0.386 0.400 0.511 0.062 -0.104 RESID 867 (L): 0.149 -0.276 1.356 2.128 -0.604 0.216 RESID 868 (E): -1.209 0.010 0.494 -0.218 0.793 0.034 RESID 869 (Y): -1.624 -0.047 0.586 -0.406 -2.722 -0.281 RESID 870 (G): -3.849 ----- 0.295 -0.571 ----- -0.129 RESID 871 (E): 2.770 0.055 -0.823 0.510 0.547 1.351 RESID 872 (A): 3.037 -0.251 -0.743 -0.617 1.560 0.402 RESID 873 (I): -1.082 -0.231 1.242 -0.383 -1.826 0.093 RESID 874 (A): -0.511 0.616 1.814 0.678 2.415 0.105 RESID 875 (K): 1.668 -0.159 -1.475 -1.238 -0.346 0.966 RESID 876 (F): -2.725 0.096 0.182 -2.642 2.251 -0.310 RESID 877 (N): -5.977 0.448 0.409 -1.193 -0.053 0.096 RESID 878 (F): -3.520 0.427 -0.129 -0.058 0.625 0.502 RESID 879 (N): 1.801 -0.004 -0.462 -0.936 -0.872 0.079 RESID 880 (G): 0.685 ----- -1.101 1.108 ----- -0.511 RESID 881 (D): 0.618 0.085 -0.489 -0.804 1.930 0.237 RESID 882 (T): -0.463 -0.173 1.006 0.470 0.108 -0.352 RESID 883 (Q): 0.065 0.085 0.218 -0.127 0.701 -0.097 RESID 884 (V): -6.476 0.377 0.001 -2.791 -0.003 -0.201 RESID 885 (E): 5.043 0.132 -0.703 -0.519 1.452 -0.299 RESID 886 (M): 0.358 0.107 -1.749 -0.670 2.019 0.512 RESID 887 (S): -1.482 -0.026 1.410 1.542 -0.259 -0.147 RESID 888 (F): -5.216 -0.434 1.516 0.290 -0.940 0.364 RESID 889 (R): 2.111 0.266 -0.647 -0.668 -0.770 1.545 RESID 890 (K): -1.824 -0.480 -1.330 0.012 0.323 -0.298 RESID 891 (G): 0.065 ----- -0.056 -0.303 ----- 0.120 RESID 892 (E): -1.802 -0.213 -1.330 3.498 -0.137 0.022 RESID 893 (R): 1.561 -0.228 -1.104 -0.442 -0.609 -0.420 RESID 894 (I): -0.857 -0.273 1.407 0.226 1.303 -0.452 RESID 895 (T): 2.623 -0.370 -0.263 1.335 -0.035 0.200 RESID 896 (L): -5.489 -0.128 -1.612 ----- ----- 0.482 RESID 897 (L): -0.357 -0.322 -0.490 0.569 -1.082 0.482 RESID 898 (R): -5.563 -0.167 0.629 0.220 -0.141 -0.141 RESID 899 (Q): 4.143 0.795 -0.224 1.775 -1.041 0.920 RESID 900 (V): 3.254 -0.116 -0.946 0.776 0.664 0.374 RESID 901 (D): 2.334 -0.490 -0.884 0.259 -2.486 0.387 RESID 902 (E): -5.304 -0.363 -0.566 -0.150 -0.411 0.201 RESID 903 (N): -0.919 -0.092 2.014 1.026 2.881 0.346 RESID 904 (W): 2.356 0.077 0.185 0.309 -1.750 0.738 RESID 905 (Y): 1.006 0.250 0.787 -1.011 0.078 -0.075 RESID 906 (E): -6.388 -0.000 1.214 0.561 -0.904 0.260 RESID 907 (G): 2.584 ----- -2.474 0.239 ----- 0.414 RESID 908 (R): -2.329 0.060 -0.757 -0.240 0.576 0.116 RESID 909 (I): 2.338 0.285 0.177 -2.423 -3.062 -0.586 RESID 910 (P): ----- 0.280 -1.471 -11.217 -1.333 ----- RESID 911 (G): 7.252 ----- -0.497 0.191 ----- -0.832 RESID 912 (T): -3.969 0.673 -0.359 -2.469 5.092 -0.417 RESID 913 (S): 10.122 0.435 0.028 -3.100 -0.602 -0.206 RESID 914 (R): 6.054 -0.347 0.820 0.649 -2.406 0.846 RESID 915 (Q): 1.736 0.030 0.361 1.217 -1.587 -0.447 RESID 916 (G): 1.521 ----- 0.211 -0.430 ----- -0.027 RESID 917 (I): -2.779 0.664 2.076 1.206 0.145 0.862 RESID 918 (F): -0.626 ----- -1.513 0.399 -0.554 0.316 RESID 919 (P): ----- -0.450 0.802 -1.002 -1.093 ----- RESID 920 (I): 2.970 -0.271 -0.805 -0.461 1.562 0.089 RESID 921 (T): -6.988 0.155 1.515 -0.148 0.910 -0.957 RESID 922 (Y): -1.794 -0.380 2.263 3.574 -1.456 0.243 RESID 923 (V): -7.455 0.598 -1.741 -0.062 1.085 0.408 RESID 924 (D): -5.133 0.155 0.588 0.657 -0.649 0.046 RESID 925 (V): -0.838 -0.185 -0.126 1.269 0.101 0.224 RESID 926 (I): 1.270 -0.308 -0.038 -0.297 -0.164 0.295 RESID 927 (K): 0.995 0.098 -0.005 0.116 0.748 0.456 RESID 928 (R): -0.243 0.008 -1.657 0.224 0.608 -0.029 RESID 929 (P): ----- 0.283 ----- -1.582 -0.282 ----- DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 129 Average Difference: 0.086 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 147 Average Difference: 0.042 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 137 Average Difference: -0.012 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 138 Average Difference: 0.173 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 127 Average Difference: 0.016 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 129 Average Difference: -0.111 +/- 0.472 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.638 -0.242 RESID 790 (M): CA 55.378 55.378 55.339 0.039 RESID 790 (M): CB 32.960 32.960 33.931 -0.971 RESID 791 (S): N 118.373 118.373 120.434 -2.061 RESID 791 (S): HA 4.362 4.362 4.706 -0.344 RESID 791 (S): C 175.043 175.043 174.785 0.258 RESID 791 (S): CA 58.532 58.532 57.617 0.915 RESID 791 (S): CB 63.749 63.749 65.124 -1.375 RESID 791 (S): H 8.657 8.657 8.447 0.210 RESID 792 (G): N 111.254 111.254 112.238 -0.984 RESID 792 (G): C 174.362 174.362 175.251 -0.889 RESID 792 (G): CA 45.539 45.539 46.569 -1.030 RESID 792 (G): H 8.560 8.560 8.822 -0.262 RESID 793 (S): N 115.369 115.369 115.588 -0.219 RESID 793 (S): HA 4.409 4.409 4.316 0.093 RESID 793 (S): C 174.396 174.396 175.377 -0.981 RESID 793 (S): CA 58.485 58.485 60.214 -1.729 RESID 793 (S): CB 63.845 63.845 63.357 0.488 RESID 793 (S): H 8.102 8.102 7.982 0.120 RESID 794 (E): N 122.660 122.660 120.790 1.870 RESID 794 (E): HA 4.210 4.210 4.403 -0.193 RESID 794 (E): C 175.970 175.970 175.541 0.429 RESID 794 (E): CA 56.849 56.849 56.821 0.028 RESID 794 (E): CB 30.261 30.261 30.468 -0.207 RESID 794 (E): H 8.565 8.565 7.913 0.652 RESID 795 (M): N 119.544 119.544 116.978 2.566 RESID 795 (M): HA 4.653 4.653 5.367 -0.714 RESID 795 (M): C 175.590 175.590 175.368 0.222 RESID 795 (M): CA 55.135 55.135 54.082 1.053 RESID 795 (M): CB 32.378 32.378 36.571 -4.193 RESID 795 (M): H 8.156 8.156 8.299 -0.143 RESID 796 (R): N 122.177 122.177 119.034 3.143 RESID 796 (R): HA 4.911 4.911 5.043 -0.132 RESID 796 (R): C 173.378 173.378 173.848 -0.470 RESID 796 (R): CA 52.935 52.935 52.881 0.054 RESID 796 (R): CB 32.172 32.172 32.877 -0.705 RESID 796 (R): H 8.358 8.358 8.422 -0.064 RESID 797 (P): HA 4.696 4.696 4.464 0.232 RESID 797 (P): C 175.805 175.805 175.173 0.632 RESID 797 (P): CA 62.157 62.157 62.515 -0.358 RESID 797 (P): CB 32.377 32.377 32.052 0.325 RESID 798 (A): N 123.383 123.383 125.827 -2.444 RESID 798 (A): HA 4.699 4.699 4.870 -0.171 RESID 798 (A): C 173.534 173.534 175.158 -1.624 RESID 798 (A): CA 50.823 50.823 49.863 0.960 RESID 798 (A): CB 23.723 23.723 22.992 0.731 RESID 798 (A): H 8.820 8.820 8.912 -0.092 RESID 799 (R): N 118.968 118.968 122.382 -3.414 RESID 799 (R): HA 5.341 5.341 4.839 0.502 RESID 799 (R): C 176.215 176.215 174.767 1.448 RESID 799 (R): CA 53.122 53.122 54.111 -0.989 RESID 799 (R): CB 34.439 34.439 33.747 0.692 RESID 799 (R): H 8.803 8.803 7.938 0.865 RESID 800 (A): N 128.073 128.073 129.170 -1.097 RESID 800 (A): HA 4.537 4.537 4.773 -0.236 RESID 800 (A): C 178.146 178.146 176.852 1.294 RESID 800 (A): CA 52.208 52.208 50.822 1.386 RESID 800 (A): CB 18.654 18.654 19.719 -1.065 RESID 800 (A): H 9.037 9.037 8.773 0.264 RESID 801 (K): N 127.334 127.334 125.483 1.851 RESID 801 (K): HA 3.758 3.758 3.930 -0.172 RESID 801 (K): C 174.213 174.213 175.657 -1.444 RESID 801 (K): CA 57.344 57.344 58.290 -0.946 RESID 801 (K): CB 33.647 33.647 33.084 0.563 RESID 801 (K): H 9.291 9.291 8.130 1.161 RESID 802 (F): N 111.696 111.696 114.375 -2.679 RESID 802 (F): HA 4.741 4.741 4.613 0.128 RESID 802 (F): C 173.408 173.408 173.950 -0.542 RESID 802 (F): CA 53.369 53.369 56.267 -2.898 RESID 802 (F): CB 43.242 43.242 42.648 0.594 RESID 802 (F): H 7.069 7.069 7.350 -0.281 RESID 803 (D): N 117.498 117.498 120.385 -2.887 RESID 803 (D): HA 4.524 4.524 4.794 -0.270 RESID 803 (D): C 175.782 175.782 175.056 0.726 RESID 803 (D): CA 54.726 54.726 53.526 1.200 RESID 803 (D): CB 41.154 41.154 40.607 0.547 RESID 803 (D): H 8.339 8.339 8.648 -0.309 RESID 804 (F): N 123.264 123.264 122.588 0.676 RESID 804 (F): HA 4.992 4.992 4.741 0.251 RESID 804 (F): C 173.750 173.750 174.678 -0.928 RESID 804 (F): CA 56.221 56.221 56.711 -0.490 RESID 804 (F): CB 42.132 42.132 42.278 -0.146 RESID 804 (F): H 9.223 9.223 9.094 0.129 RESID 805 (K): N 129.548 129.548 128.724 0.824 RESID 805 (K): HA 4.121 4.121 4.293 -0.172 RESID 805 (K): C 174.042 174.042 174.627 -0.585 RESID 805 (K): CA 54.368 54.368 54.670 -0.302 RESID 805 (K): CB 31.781 31.781 32.937 -1.156 RESID 805 (K): H 8.125 8.125 8.031 0.094 RESID 806 (A): N 127.231 127.231 128.250 -1.019 RESID 806 (A): HA 3.882 3.882 4.185 -0.303 RESID 806 (A): C 178.066 178.066 177.753 0.313 RESID 806 (A): CA 51.598 51.598 52.497 -0.899 RESID 806 (A): CB 20.505 20.505 19.455 1.050 RESID 806 (A): H 7.291 7.291 8.439 -1.148 RESID 807 (Q): N 121.482 121.482 122.748 -1.266 RESID 807 (Q): HA 4.326 4.326 4.205 0.121 RESID 807 (Q): C 175.927 175.927 176.378 -0.451 RESID 807 (Q): CA 56.206 56.206 56.992 -0.786 RESID 807 (Q): CB 30.942 30.942 29.627 1.315 RESID 807 (Q): H 9.375 9.375 9.648 -0.273 RESID 808 (T): N 108.842 108.842 108.980 -0.138 RESID 808 (T): HA 4.661 4.661 4.566 0.095 RESID 808 (T): C 175.262 175.262 174.810 0.452 RESID 808 (T): CA 59.313 59.313 59.803 -0.490 RESID 808 (T): CB 71.810 71.810 71.763 0.047 RESID 808 (T): H 7.472 7.472 7.616 -0.144 RESID 809 (L): N 119.518 119.518 119.009 0.509 RESID 809 (L): HA 4.200 4.200 4.094 0.106 RESID 809 (L): C 177.895 177.895 177.216 0.679 RESID 809 (L): CA 57.087 57.087 57.318 -0.231 RESID 809 (L): CB 41.901 41.901 41.472 0.429 RESID 809 (L): H 8.387 8.387 8.455 -0.068 RESID 810 (K): N 115.587 115.587 118.799 -3.212 RESID 810 (K): HA 4.230 4.230 4.024 0.206 RESID 810 (K): C 177.172 177.172 176.987 0.185 RESID 810 (K): CA 56.807 56.807 57.699 -0.892 RESID 810 (K): CB 33.059 33.059 32.528 0.531 RESID 810 (K): H 7.707 7.707 8.001 -0.294 RESID 811 (E): N 119.522 119.522 117.950 1.572 RESID 811 (E): HA 4.699 4.699 4.073 0.626 RESID 811 (E): C 174.240 174.240 175.041 -0.801 RESID 811 (E): CA 55.419 55.419 56.770 -1.351 RESID 811 (E): CB 32.354 32.354 30.211 2.143 RESID 811 (E): H 7.244 7.244 7.397 -0.153 RESID 812 (L): N 126.910 126.910 125.178 1.732 RESID 812 (L): C 172.269 172.269 175.053 -2.784 RESID 812 (L): CA 50.511 50.511 51.212 -0.701 RESID 812 (L): CB 45.092 45.092 44.462 0.630 RESID 812 (L): H 9.168 9.168 8.248 0.920 RESID 813 (P): HA 4.437 4.437 4.856 -0.419 RESID 813 (P): C 176.755 176.755 175.433 1.322 RESID 813 (P): CA 62.546 62.546 62.851 -0.305 RESID 813 (P): CB 31.975 31.975 32.808 -0.833 RESID 814 (L): N 118.726 118.726 121.290 -2.564 RESID 814 (L): HA 4.646 4.646 4.627 0.019 RESID 814 (L): C 176.452 176.452 176.399 0.053 RESID 814 (L): CA 53.391 53.391 53.429 -0.038 RESID 814 (L): CB 46.896 46.896 44.624 2.272 RESID 814 (L): H 8.532 8.532 8.346 0.186 RESID 815 (Q): N 123.473 123.473 119.520 3.953 RESID 815 (Q): HA 4.751 4.751 4.515 0.236 RESID 815 (Q): C 174.820 174.820 174.748 0.072 RESID 815 (Q): CA 53.336 53.336 53.863 -0.527 RESID 815 (Q): CB 31.094 31.094 31.652 -0.558 RESID 815 (Q): H 8.938 8.938 8.384 0.554 RESID 816 (K): N 122.982 122.982 125.788 -2.806 RESID 816 (K): HA 3.115 3.115 3.726 -0.611 RESID 816 (K): C 177.030 177.030 177.440 -0.410 RESID 816 (K): CA 58.676 58.676 58.151 0.525 RESID 816 (K): CB 32.242 32.242 31.802 0.440 RESID 816 (K): H 8.888 8.888 8.953 -0.065 RESID 817 (G): N 115.370 115.370 115.535 -0.165 RESID 817 (G): C 174.271 174.271 174.463 -0.192 RESID 817 (G): CA 44.661 44.661 44.448 0.213 RESID 817 (G): H 8.870 8.870 9.019 -0.149 RESID 818 (D): N 123.102 123.102 121.956 1.146 RESID 818 (D): HA 4.329 4.329 4.510 -0.181 RESID 818 (D): C 175.076 175.076 175.466 -0.390 RESID 818 (D): CA 55.595 55.595 54.666 0.929 RESID 818 (D): CB 41.538 41.538 41.918 -0.380 RESID 818 (D): H 8.468 8.468 8.264 0.204 RESID 819 (I): N 121.053 121.053 124.044 -2.991 RESID 819 (I): HA 4.820 4.820 4.690 0.130 RESID 819 (I): C 175.630 175.630 175.184 0.446 RESID 819 (I): CA 58.602 58.602 59.254 -0.652 RESID 819 (I): CB 36.541 36.541 38.015 -1.474 RESID 819 (I): H 8.286 8.286 8.265 0.021 RESID 820 (V): N 124.554 124.554 121.303 3.251 RESID 820 (V): HA 4.679 4.679 4.906 -0.227 RESID 820 (V): C 172.751 172.751 173.739 -0.988 RESID 820 (V): CA 57.861 57.861 58.108 -0.246 RESID 820 (V): CB 34.372 34.372 34.569 -0.197 RESID 820 (V): H 8.717 8.717 8.808 -0.091 RESID 821 (Y): N 120.296 120.296 122.089 -1.793 RESID 821 (Y): HA 4.803 4.803 5.082 -0.279 RESID 821 (Y): C 175.760 175.760 175.856 -0.096 RESID 821 (Y): CA 56.838 56.838 56.051 0.787 RESID 821 (Y): CB 40.132 40.132 39.630 0.502 RESID 821 (Y): H 8.360 8.360 8.602 -0.242 RESID 822 (I): N 123.440 123.440 123.626 -0.186 RESID 822 (I): HA 3.865 3.865 4.379 -0.514 RESID 822 (I): C 176.541 176.541 176.195 0.346 RESID 822 (I): CA 62.327 62.327 59.270 3.057 RESID 822 (I): CB 39.429 39.429 36.072 3.357 RESID 822 (I): H 8.991 8.991 8.211 0.780 RESID 823 (Y): N 127.197 127.197 126.229 0.968 RESID 823 (Y): HA 5.068 5.068 4.618 0.450 RESID 823 (Y): C 176.327 176.327 175.981 0.346 RESID 823 (Y): CA 56.331 56.331 59.359 -3.028 RESID 823 (Y): CB 38.285 38.285 40.346 -2.061 RESID 823 (Y): H 9.699 9.699 8.850 0.849 RESID 824 (K): N 113.691 113.691 114.970 -1.279 RESID 824 (K): HA 4.664 4.664 4.772 -0.108 RESID 824 (K): C 174.044 174.044 174.294 -0.250 RESID 824 (K): CA 55.301 55.301 55.334 -0.033 RESID 824 (K): CB 35.104 35.104 34.959 0.145 RESID 824 (K): H 7.904 7.904 7.520 0.384 RESID 825 (Q): N 122.998 122.998 122.800 0.198 RESID 825 (Q): HA 4.614 4.614 4.526 0.088 RESID 825 (Q): C 175.372 175.372 175.909 -0.537 RESID 825 (Q): CA 55.970 55.970 55.680 0.290 RESID 825 (Q): CB 29.014 29.014 29.042 -0.028 RESID 825 (Q): H 9.091 9.091 8.735 0.356 RESID 826 (I): N 126.911 126.911 126.040 0.871 RESID 826 (I): HA 3.950 3.950 4.021 -0.071 RESID 826 (I): C 175.447 175.447 176.421 -0.974 RESID 826 (I): CA 62.062 62.062 63.435 -1.373 RESID 826 (I): CB 38.179 38.179 38.198 -0.019 RESID 826 (I): H 8.356 8.356 8.542 -0.186 RESID 827 (D): N 118.575 118.575 115.758 2.817 RESID 827 (D): HA 4.419 4.419 4.998 -0.579 RESID 827 (D): C 175.673 175.673 177.241 -1.568 RESID 827 (D): CA 53.255 53.255 52.892 0.363 RESID 827 (D): CB 40.120 40.120 43.073 -2.953 RESID 827 (D): H 7.952 7.952 8.165 -0.213 RESID 828 (Q): N 113.633 113.633 119.217 -5.584 RESID 828 (Q): HA 3.872 3.872 4.146 -0.274 RESID 828 (Q): C 175.745 175.745 176.604 -0.859 RESID 828 (Q): CA 58.261 58.261 59.081 -0.820 RESID 828 (Q): CB 28.498 28.498 28.869 -0.371 RESID 828 (Q): H 8.468 8.468 8.756 -0.288 RESID 829 (N): N 114.412 114.412 114.829 -0.417 RESID 829 (N): HA 4.742 4.742 4.833 -0.091 RESID 829 (N): C 175.652 175.652 173.563 2.089 RESID 829 (N): CA 53.641 53.641 52.187 1.454 RESID 829 (N): CB 41.815 41.815 38.691 3.124 RESID 829 (N): H 8.799 8.799 8.586 0.213 RESID 830 (W): N 121.661 121.661 118.933 2.728 RESID 830 (W): HA 4.810 4.810 5.122 -0.312 RESID 830 (W): C 175.077 175.077 175.129 -0.052 RESID 830 (W): CA 57.290 57.290 56.806 0.484 RESID 830 (W): CB 32.570 32.570 33.387 -0.817 RESID 830 (W): H 8.033 8.033 7.768 0.265 RESID 831 (Y): N 120.163 120.163 116.570 3.593 RESID 831 (Y): HA 5.045 5.045 5.234 -0.189 RESID 831 (Y): C 173.672 173.672 172.936 0.736 RESID 831 (Y): CA 56.372 56.372 56.311 0.061 RESID 831 (Y): CB 42.726 42.726 41.911 0.815 RESID 831 (Y): H 8.721 8.721 9.140 -0.419 RESID 832 (E): N 117.935 117.935 120.666 -2.731 RESID 832 (E): HA 4.937 4.937 5.179 -0.242 RESID 832 (E): C 176.121 176.121 175.460 0.661 RESID 832 (E): CA 54.404 54.404 54.194 0.210 RESID 832 (E): CB 33.955 33.955 34.005 -0.050 RESID 832 (E): H 8.696 8.696 8.443 0.253 RESID 833 (G): N 115.171 115.171 111.706 3.465 RESID 833 (G): C 168.962 168.962 171.906 -2.944 RESID 833 (G): CA 46.623 46.623 45.558 1.065 RESID 833 (G): H 9.063 9.063 8.343 0.720 RESID 834 (E): N 117.849 117.849 120.347 -2.498 RESID 834 (E): HA 5.689 5.689 5.632 0.057 RESID 834 (E): C 175.077 175.077 175.052 0.025 RESID 834 (E): CA 53.966 53.966 54.146 -0.180 RESID 834 (E): CB 35.044 35.044 33.673 1.371 RESID 834 (E): H 8.708 8.708 8.642 0.066 RESID 835 (H): N 120.973 120.973 124.943 -3.970 RESID 835 (H): HA 4.834 4.834 5.057 -0.223 RESID 835 (H): C 174.509 174.509 174.444 0.065 RESID 835 (H): CA 56.249 56.249 56.440 -0.191 RESID 835 (H): CB 33.211 33.211 32.762 0.449 RESID 835 (H): H 8.799 8.799 9.234 -0.435 RESID 836 (H): N 125.728 125.728 126.822 -1.094 RESID 836 (H): HA 4.166 4.166 4.079 0.087 RESID 836 (H): C 175.012 175.012 174.380 0.632 RESID 836 (H): CA 55.689 55.689 57.224 -1.535 RESID 836 (H): CB 27.994 27.994 28.988 -0.994 RESID 836 (H): H 9.163 9.163 9.242 -0.079 RESID 837 (G): N 104.909 104.909 105.161 -0.252 RESID 837 (G): C 173.235 173.235 173.792 -0.557 RESID 837 (G): CA 45.654 45.654 45.482 0.172 RESID 837 (G): H 9.070 9.070 8.640 0.430 RESID 838 (R): N 122.925 122.925 118.876 4.049 RESID 838 (R): HA 4.593 4.593 4.769 -0.176 RESID 838 (R): C 173.682 173.682 174.604 -0.922 RESID 838 (R): CA 54.881 54.881 54.794 0.087 RESID 838 (R): CB 32.058 32.058 33.893 -1.835 RESID 838 (R): H 7.814 7.814 7.790 0.024 RESID 839 (V): N 123.572 123.572 120.914 2.658 RESID 839 (V): HA 5.134 5.134 5.205 -0.071 RESID 839 (V): C 177.296 177.296 175.867 1.429 RESID 839 (V): CA 60.200 60.200 60.878 -0.678 RESID 839 (V): CB 33.994 33.994 33.995 -0.001 RESID 839 (V): H 8.360 8.360 8.622 -0.262 RESID 840 (G): N 114.006 114.006 110.982 3.024 RESID 840 (G): C 171.246 171.246 171.222 0.024 RESID 840 (G): CA 45.896 45.896 44.719 1.177 RESID 840 (G): H 8.951 8.951 8.104 0.847 RESID 841 (I): N 112.496 112.496 115.402 -2.906 RESID 841 (I): HA 5.881 5.881 4.628 1.253 RESID 841 (I): C 176.120 176.120 172.767 3.353 RESID 841 (I): CA 59.367 59.367 58.178 1.189 RESID 841 (I): CB 40.917 40.917 41.379 -0.462 RESID 841 (I): H 8.434 8.434 7.829 0.605 RESID 842 (F): N 116.289 116.289 118.252 -1.963 RESID 842 (F): HA 4.971 4.971 4.712 0.259 RESID 842 (F): C 171.777 171.777 172.189 -0.412 RESID 842 (F): CA 54.265 54.265 53.973 0.292 RESID 842 (F): CB 37.515 37.515 38.239 -0.724 RESID 842 (F): H 8.408 8.408 8.184 0.224 RESID 843 (P): HA 3.934 3.934 4.192 -0.258 RESID 843 (P): C 178.228 178.228 177.616 0.612 RESID 843 (P): CA 61.613 61.613 61.809 -0.196 RESID 843 (P): CB 31.395 31.395 31.764 -0.369 RESID 844 (R): N 122.291 122.291 125.987 -3.696 RESID 844 (R): HA 3.944 3.944 4.073 -0.129 RESID 844 (R): C 178.171 178.171 177.843 0.328 RESID 844 (R): CA 58.618 58.618 60.132 -1.514 RESID 844 (R): CB 30.297 30.297 30.170 0.127 RESID 844 (R): H 7.906 7.906 8.024 -0.118 RESID 845 (T): N 105.068 105.068 112.317 -7.249 RESID 845 (T): HA 4.159 4.159 4.161 -0.002 RESID 845 (T): C 175.363 175.363 175.090 0.273 RESID 845 (T): CA 63.035 63.035 64.667 -1.632 RESID 845 (T): CB 69.022 69.022 68.495 0.527 RESID 845 (T): H 7.907 7.907 8.367 -0.460 RESID 846 (Y): N 118.977 118.977 118.455 0.522 RESID 846 (Y): HA 4.535 4.535 4.716 -0.181 RESID 846 (Y): C 174.917 174.917 174.468 0.449 RESID 846 (Y): CA 58.751 58.751 57.957 0.794 RESID 846 (Y): CB 38.055 38.055 39.819 -1.764 RESID 846 (Y): H 7.611 7.611 7.622 -0.011 RESID 847 (I): N 113.230 113.230 113.724 -0.494 RESID 847 (I): HA 5.099 5.099 5.027 0.072 RESID 847 (I): C 174.141 174.141 173.943 0.198 RESID 847 (I): CA 57.454 57.454 58.517 -1.063 RESID 847 (I): CB 42.191 42.191 41.540 0.651 RESID 847 (I): H 7.390 7.390 7.835 -0.445 RESID 848 (E): N 121.909 121.909 118.428 3.481 RESID 848 (E): HA 4.548 4.548 4.578 -0.030 RESID 848 (E): C 175.193 175.193 175.020 0.173 RESID 848 (E): CA 53.664 53.664 54.084 -0.420 RESID 848 (E): CB 32.624 32.624 33.481 -0.857 RESID 848 (E): H 8.786 8.786 8.704 0.082 RESID 849 (L): N 126.431 126.431 125.006 1.425 RESID 849 (L): HA 4.091 4.091 4.450 -0.359 RESID 849 (L): C 177.019 177.019 175.797 1.222 RESID 849 (L): CA 55.667 55.667 53.614 2.053 RESID 849 (L): CB 41.542 41.542 42.668 -1.126 RESID 849 (L): H 8.730 8.730 8.452 0.278 RESID 850 (L): N 123.942 123.942 125.191 -1.249 RESID 850 (L): HA 4.562 4.562 4.038 0.524 RESID 850 (L): C 174.453 174.453 174.299 0.154 RESID 850 (L): CA 52.805 52.805 54.556 -1.751 RESID 850 (L): CB 40.963 40.963 41.277 -0.314 RESID 850 (L): H 7.846 7.846 8.098 -0.252 RESID 852 (P): HA 4.329 4.329 4.381 -0.052 RESID 852 (P): C 176.580 176.580 176.474 0.106 RESID 852 (P): CA 62.903 62.903 63.072 -0.169 RESID 852 (P): CB 31.765 31.765 32.386 -0.621 RESID 853 (A): N 124.102 124.102 125.739 -1.637 RESID 853 (A): HA 4.240 4.240 4.015 0.225 RESID 853 (A): C 177.767 177.767 176.299 1.468 RESID 853 (A): CA 52.258 52.258 53.124 -0.866 RESID 853 (A): CB 19.516 19.516 18.944 0.572 RESID 853 (A): H 8.354 8.354 8.301 0.053 RESID 854 (E): N 120.540 120.540 118.233 2.307 RESID 854 (E): HA 4.203 4.203 4.374 -0.171 RESID 854 (E): C 176.402 176.402 174.876 1.526 RESID 854 (E): CA 56.380 56.380 55.687 0.693 RESID 854 (E): CB 30.432 30.432 31.337 -0.905 RESID 854 (E): H 8.348 8.348 8.285 0.063 RESID 855 (K): N 122.717 122.717 121.638 1.079 RESID 855 (K): HA 4.215 4.215 4.663 -0.448 RESID 855 (K): C 176.078 176.078 175.860 0.218 RESID 855 (K): CA 56.018 56.018 55.036 0.982 RESID 855 (K): CB 33.187 33.187 33.514 -0.327 RESID 855 (K): H 8.305 8.305 8.499 -0.194 RESID 856 (A): N 125.584 125.584 126.128 -0.544 RESID 856 (A): HA 4.241 4.241 3.935 0.306 RESID 856 (A): C 177.276 177.276 176.225 1.051 RESID 856 (A): CA 52.046 52.046 52.387 -0.341 RESID 856 (A): CB 19.294 19.294 19.180 0.114 RESID 856 (A): H 8.219 8.219 8.236 -0.017 RESID 857 (Q): N 121.223 121.223 120.367 0.856 RESID 857 (Q): C 173.964 173.964 174.579 -0.615 RESID 857 (Q): CA 53.490 53.490 53.811 -0.321 RESID 857 (Q): CB 29.040 29.040 30.018 -0.978 RESID 857 (Q): H 8.333 8.333 8.263 0.070 RESID 858 (P): HA 4.338 4.338 4.327 0.011 RESID 858 (P): C 176.696 176.696 176.588 0.108 RESID 858 (P): CA 62.910 62.910 64.017 -1.107 RESID 858 (P): CB 32.075 32.075 32.447 -0.372 RESID 859 (K): N 121.891 121.891 119.546 2.345 RESID 859 (K): HA 4.190 4.190 4.419 -0.229 RESID 859 (K): C 176.382 176.382 175.274 1.108 RESID 859 (K): CA 56.130 56.130 56.336 -0.205 RESID 859 (K): CB 33.070 33.070 33.801 -0.731 RESID 859 (K): H 8.355 8.355 7.566 0.789 RESID 860 (K): N 123.002 123.002 124.497 -1.495 RESID 860 (K): HA 4.245 4.245 4.466 -0.221 RESID 860 (K): C 176.131 176.131 175.971 0.160 RESID 860 (K): CA 55.852 55.852 56.359 -0.507 RESID 860 (K): CB 33.148 33.148 32.822 0.326 RESID 860 (K): H 8.267 8.267 8.570 -0.303 RESID 861 (L): N 124.576 124.576 119.715 4.861 RESID 861 (L): HA 4.356 4.356 4.426 -0.070 RESID 861 (L): C 177.069 177.069 177.077 -0.008 RESID 861 (L): CA 54.795 54.795 55.618 -0.823 RESID 861 (L): CB 42.350 42.350 41.856 0.494 RESID 861 (L): H 8.316 8.316 8.045 0.271 RESID 862 (T): N 117.878 117.878 114.431 3.447 RESID 862 (T): HA 4.729 4.729 4.309 0.420 RESID 862 (T): C 172.639 172.639 174.176 -1.537 RESID 862 (T): CA 59.644 59.644 64.901 -5.257 RESID 862 (T): CB 69.476 69.476 67.990 1.486 RESID 862 (T): H 8.162 8.162 7.874 0.288 RESID 863 (P): HA 4.368 4.368 4.600 -0.232 RESID 863 (P): C 176.753 176.753 176.211 0.542 RESID 863 (P): CA 63.192 63.192 62.574 0.618 RESID 863 (P): CB 32.058 32.058 30.344 1.714 RESID 864 (V): N 120.359 120.359 117.628 2.731 RESID 864 (V): HA 3.985 3.985 4.189 -0.204 RESID 864 (V): C 175.964 175.964 176.713 -0.749 RESID 864 (V): CA 62.342 62.342 62.141 0.201 RESID 864 (V): CB 32.521 32.521 31.964 0.557 RESID 864 (V): H 8.102 8.102 7.656 0.446 RESID 865 (Q): N 124.642 124.642 120.397 4.245 RESID 865 (Q): HA 4.286 4.286 4.460 -0.174 RESID 865 (Q): C 175.443 175.443 176.013 -0.570 RESID 865 (Q): CA 55.595 55.595 55.236 0.359 RESID 865 (Q): CB 29.739 29.739 29.338 0.401 RESID 865 (Q): H 8.333 8.333 8.390 -0.057 RESID 866 (V): N 123.436 123.436 119.815 3.621 RESID 866 (V): HA 3.969 3.969 4.477 -0.508 RESID 866 (V): C 175.685 175.685 175.066 0.619 RESID 866 (V): CA 62.398 62.398 61.817 0.581 RESID 866 (V): CB 32.832 32.832 30.815 2.017 RESID 866 (V): H 8.189 8.189 8.391 -0.202 RESID 867 (L): N 127.515 127.515 124.751 2.764 RESID 867 (L): HA 4.262 4.262 4.405 -0.143 RESID 867 (L): C 177.037 177.037 177.462 -0.425 RESID 867 (L): CA 55.688 55.688 55.108 0.579 RESID 867 (L): CB 42.552 42.552 42.734 -0.183 RESID 867 (L): H 8.679 8.679 7.917 0.762 RESID 868 (E): N 120.794 120.794 115.205 5.589 RESID 868 (E): HA 4.219 4.219 3.965 0.254 RESID 868 (E): C 175.353 175.353 175.737 -0.384 RESID 868 (E): CA 55.753 55.753 57.032 -1.279 RESID 868 (E): CB 31.419 31.419 28.117 3.302 RESID 868 (E): H 8.272 8.272 8.586 -0.314 RESID 869 (Y): N 121.165 121.165 114.834 6.331 RESID 869 (Y): HA 4.700 4.700 4.070 0.630 RESID 869 (Y): C 176.824 176.824 176.491 0.333 RESID 869 (Y): CA 56.809 56.809 60.221 -3.412 RESID 869 (Y): CB 38.650 38.650 37.251 1.399 RESID 869 (Y): H 8.003 8.003 7.824 0.179 RESID 870 (G): N 104.958 104.958 105.181 -0.223 RESID 870 (G): C 173.846 173.846 172.388 1.458 RESID 870 (G): CA 44.219 44.219 44.477 -0.258 RESID 870 (G): H 8.590 8.590 8.069 0.521 RESID 871 (E): N 122.341 122.341 118.705 3.636 RESID 871 (E): HA 5.222 5.222 5.392 -0.170 RESID 871 (E): C 173.827 173.827 174.484 -0.657 RESID 871 (E): CA 55.859 55.859 54.464 1.395 RESID 871 (E): CB 34.934 34.934 34.312 0.622 RESID 871 (E): H 9.246 9.246 8.150 1.096 RESID 872 (A): N 126.709 126.709 123.312 3.397 RESID 872 (A): HA 5.104 5.104 5.241 -0.137 RESID 872 (A): C 174.022 174.022 174.748 -0.726 RESID 872 (A): CA 50.135 50.135 51.205 -1.070 RESID 872 (A): CB 24.498 24.498 22.745 1.753 RESID 872 (A): H 9.266 9.266 8.818 0.448 RESID 873 (I): N 118.554 118.554 120.968 -2.414 RESID 873 (I): HA 4.614 4.614 4.976 -0.362 RESID 873 (I): C 176.132 176.132 175.236 0.896 RESID 873 (I): CA 58.788 58.788 59.288 -0.500 RESID 873 (I): CB 40.630 40.630 42.259 -1.629 RESID 873 (I): H 8.522 8.522 8.548 -0.026 RESID 874 (A): N 129.739 129.739 131.147 -1.408 RESID 874 (A): HA 4.037 4.037 4.252 -0.215 RESID 874 (A): C 178.259 178.259 177.436 0.823 RESID 874 (A): CA 53.337 53.337 52.673 0.664 RESID 874 (A): CB 21.278 21.278 19.099 2.179 RESID 874 (A): H 8.608 8.608 8.310 0.298 RESID 875 (K): N 127.308 127.308 124.741 2.567 RESID 875 (K): HA 4.024 4.024 3.811 0.213 RESID 875 (K): C 174.098 174.098 175.979 -1.881 RESID 875 (K): CA 57.099 57.099 58.639 -1.540 RESID 875 (K): CB 33.984 33.984 32.620 1.363 RESID 875 (K): H 9.298 9.298 8.142 1.156 RESID 876 (F): N 113.423 113.423 115.759 -2.336 RESID 876 (F): HA 4.911 4.911 4.643 0.268 RESID 876 (F): C 174.050 174.050 175.219 -1.169 RESID 876 (F): CA 53.845 53.845 56.256 -2.411 RESID 876 (F): CB 43.742 43.742 41.353 2.389 RESID 876 (F): H 7.328 7.328 7.316 0.012 RESID 877 (N): N 116.437 116.437 120.148 -3.711 RESID 877 (N): HA 4.789 4.789 4.716 0.073 RESID 877 (N): C 174.454 174.454 174.517 -0.063 RESID 877 (N): CA 53.535 53.535 54.119 -0.584 RESID 877 (N): CB 38.207 38.207 38.725 -0.518 RESID 877 (N): H 8.666 8.666 8.652 0.014 RESID 878 (F): N 123.179 123.179 125.040 -1.861 RESID 878 (F): HA 4.665 4.665 4.776 -0.111 RESID 878 (F): C 173.027 173.027 172.677 0.350 RESID 878 (F): CA 56.104 56.104 56.943 -0.839 RESID 878 (F): CB 42.086 42.086 42.885 -0.799 RESID 878 (F): H 8.433 8.433 8.847 -0.414 RESID 879 (N): N 127.113 127.113 124.953 2.160 RESID 879 (N): HA 4.562 4.562 4.603 -0.041 RESID 879 (N): C 173.174 173.174 173.962 -0.788 RESID 879 (N): CA 50.930 50.930 51.477 -0.547 RESID 879 (N): CB 39.387 39.387 39.689 -0.302 RESID 879 (N): H 8.000 8.000 8.019 -0.019 RESID 880 (G): N 110.949 110.949 109.551 1.398 RESID 880 (G): C 173.383 173.383 173.256 0.127 RESID 880 (G): CA 45.658 45.658 44.545 1.113 RESID 880 (G): H 7.997 7.997 8.297 -0.300 RESID 881 (D): N 122.408 122.408 122.693 -0.285 RESID 881 (D): HA 4.633 4.633 4.771 -0.138 RESID 881 (D): C 176.286 176.286 177.177 -0.891 RESID 881 (D): CA 55.196 55.196 54.710 0.486 RESID 881 (D): CB 43.140 43.140 42.641 0.499 RESID 881 (D): H 8.796 8.796 8.498 0.298 RESID 882 (T): N 108.354 108.354 113.668 -5.314 RESID 882 (T): HA 4.583 4.583 4.467 0.116 RESID 882 (T): C 175.948 175.948 175.749 0.199 RESID 882 (T): CA 60.352 60.352 61.430 -1.078 RESID 882 (T): CB 71.649 71.649 70.115 1.534 RESID 882 (T): H 7.541 7.541 7.713 -0.172 RESID 883 (Q): N 118.622 118.622 119.142 -0.520 RESID 883 (Q): HA 4.152 4.152 4.103 0.049 RESID 883 (Q): C 176.478 176.478 176.859 -0.381 RESID 883 (Q): CA 58.196 58.196 58.344 -0.148 RESID 883 (Q): CB 28.669 28.669 28.593 0.076 RESID 883 (Q): H 8.710 8.710 8.702 0.008 RESID 884 (V): N 111.473 111.473 111.314 0.159 RESID 884 (V): HA 4.207 4.207 3.923 0.284 RESID 884 (V): C 176.430 176.430 175.561 0.869 RESID 884 (V): CA 62.293 62.293 63.336 -1.043 RESID 884 (V): CB 31.924 31.924 31.259 0.665 RESID 884 (V): H 7.260 7.260 7.855 -0.595 RESID 885 (E): N 121.794 121.794 119.231 2.563 RESID 885 (E): HA 4.908 4.908 4.696 0.212 RESID 885 (E): C 175.369 175.369 175.595 -0.226 RESID 885 (E): CA 55.310 55.310 55.460 -0.150 RESID 885 (E): CB 31.789 31.789 30.857 0.932 RESID 885 (E): H 7.455 7.455 7.468 -0.013 RESID 886 (M): N 125.473 125.473 121.362 4.111 RESID 886 (M): HA 4.534 4.534 4.763 -0.229 RESID 886 (M): C 172.841 172.841 175.791 -2.950 RESID 886 (M): CA 54.129 54.129 54.121 0.008 RESID 886 (M): CB 35.157 35.157 35.144 0.013 RESID 886 (M): H 8.996 8.996 8.824 0.172 RESID 887 (S): N 118.425 118.425 114.598 3.827 RESID 887 (S): HA 4.402 4.402 4.626 -0.224 RESID 887 (S): C 174.667 174.667 173.193 1.474 RESID 887 (S): CA 58.612 58.612 57.070 1.542 RESID 887 (S): CB 64.186 64.186 65.736 -1.550 RESID 887 (S): H 7.888 7.888 8.357 -0.469 RESID 888 (F): N 116.363 116.363 117.435 -1.072 RESID 888 (F): HA 4.514 4.514 4.977 -0.463 RESID 888 (F): C 174.756 174.756 173.404 1.352 RESID 888 (F): CA 56.536 56.536 56.971 -0.435 RESID 888 (F): CB 39.802 39.802 40.814 -1.012 RESID 888 (F): H 8.780 8.780 8.501 0.279 RESID 889 (R): N 121.944 121.944 118.898 3.046 RESID 889 (R): HA 4.972 4.972 4.623 0.349 RESID 889 (R): C 175.318 175.318 175.816 -0.498 RESID 889 (R): CA 53.298 53.298 54.465 -1.167 RESID 889 (R): CB 32.886 32.886 32.637 0.249 RESID 889 (R): H 10.187 10.187 8.688 1.499 RESID 890 (K): N 119.991 119.991 121.587 -1.596 RESID 890 (K): HA 3.248 3.248 3.916 -0.668 RESID 890 (K): C 176.504 176.504 177.708 -1.204 RESID 890 (K): CA 58.396 58.396 58.188 0.208 RESID 890 (K): CB 32.829 32.829 32.529 0.300 RESID 890 (K): H 8.360 8.360 9.235 -0.875 RESID 891 (G): N 113.950 113.950 115.015 -1.065 RESID 891 (G): C 174.298 174.298 174.376 -0.078 RESID 891 (G): CA 44.668 44.668 44.882 -0.214 RESID 891 (G): H 8.673 8.673 8.758 -0.085 RESID 892 (E): N 119.511 119.511 121.606 -2.095 RESID 892 (E): HA 4.116 4.116 4.337 -0.221 RESID 892 (E): C 174.618 174.618 176.173 -1.555 RESID 892 (E): CA 59.515 59.515 56.216 3.299 RESID 892 (E): CB 30.581 30.581 30.492 0.089 RESID 892 (E): H 7.856 7.856 7.863 -0.007 RESID 893 (R): N 122.979 122.979 121.559 1.420 RESID 893 (R): HA 4.597 4.597 4.764 -0.167 RESID 893 (R): C 174.836 174.836 176.038 -1.202 RESID 893 (R): CA 55.528 55.528 56.286 -0.758 RESID 893 (R): CB 31.040 31.040 31.531 -0.491 RESID 893 (R): H 8.120 8.120 8.557 -0.437 RESID 894 (I): N 122.659 122.659 122.489 0.170 RESID 894 (I): HA 4.063 4.063 4.419 -0.356 RESID 894 (I): C 175.789 175.789 174.651 1.138 RESID 894 (I): CA 60.266 60.266 60.131 0.135 RESID 894 (I): CB 43.427 43.427 42.645 0.782 RESID 894 (I): H 8.586 8.586 9.013 -0.427 RESID 895 (T): N 124.709 124.709 121.251 3.458 RESID 895 (T): HA 4.441 4.441 4.925 -0.484 RESID 895 (T): C 174.124 174.124 174.189 -0.065 RESID 895 (T): CA 62.837 62.837 61.803 1.034 RESID 895 (T): CB 69.246 69.246 69.777 -0.531 RESID 895 (T): H 9.078 9.078 8.775 0.303 RESID 896 (L): N 122.648 122.648 127.716 -5.068 RESID 896 (L): HA 4.389 4.389 4.416 -0.027 RESID 896 (L): C 174.836 174.836 176.439 -1.603 RESID 896 (L): H 8.583 8.583 8.229 0.354 RESID 897 (L): N 124.502 124.502 125.161 -0.659 RESID 897 (L): HA 4.332 4.332 4.202 0.130 RESID 897 (L): C 176.645 176.645 176.977 -0.332 RESID 897 (L): CA 56.226 56.226 55.809 0.416 RESID 897 (L): CB 42.331 42.331 43.156 -0.825 RESID 897 (L): H 8.984 8.984 8.479 0.505 RESID 898 (R): N 108.422 108.422 115.269 -6.847 RESID 898 (R): HA 4.442 4.442 4.602 -0.160 RESID 898 (R): C 173.645 173.645 173.472 0.173 RESID 898 (R): CA 55.241 55.241 55.012 0.229 RESID 898 (R): CB 31.609 31.609 32.003 -0.394 RESID 898 (R): H 7.413 7.413 7.568 -0.155 RESID 899 (Q): N 124.503 124.503 120.624 3.879 RESID 899 (Q): HA 4.192 4.192 4.620 -0.428 RESID 899 (Q): C 175.142 175.142 175.689 -0.547 RESID 899 (Q): CA 56.296 56.296 54.865 1.431 RESID 899 (Q): CB 28.489 28.489 30.407 -1.918 RESID 899 (Q): H 9.301 9.301 8.673 0.628 RESID 900 (V): N 129.109 129.109 126.641 2.468 RESID 900 (V): HA 3.666 3.666 3.799 -0.133 RESID 900 (V): C 175.298 175.298 176.389 -1.091 RESID 900 (V): CA 64.773 64.773 64.880 -0.107 RESID 900 (V): CB 32.821 32.821 32.135 0.686 RESID 900 (V): H 8.475 8.475 8.536 -0.061 RESID 901 (D): N 118.573 118.573 118.109 0.464 RESID 901 (D): HA 4.396 4.396 4.932 -0.536 RESID 901 (D): C 175.386 175.386 176.225 -0.839 RESID 901 (D): CA 53.300 53.300 54.340 -1.040 RESID 901 (D): CB 40.163 40.163 42.157 -1.994 RESID 901 (D): H 8.038 8.038 7.713 0.325 RESID 902 (E): N 114.492 114.492 118.276 -3.784 RESID 902 (E): HA 3.832 3.832 4.571 -0.739 RESID 902 (E): C 175.973 175.973 175.960 0.013 RESID 902 (E): CA 59.095 59.095 57.143 1.952 RESID 902 (E): CB 29.507 29.507 31.279 -1.772 RESID 902 (E): H 8.784 8.784 8.512 0.272 RESID 903 (N): N 113.835 113.835 116.316 -2.481 RESID 903 (N): HA 4.864 4.864 4.820 0.044 RESID 903 (N): C 175.238 175.238 173.766 1.472 RESID 903 (N): CA 53.800 53.800 53.085 0.715 RESID 903 (N): CB 42.210 42.210 39.522 2.688 RESID 903 (N): H 8.763 8.763 8.378 0.385 RESID 904 (W): N 121.517 121.517 118.961 2.556 RESID 904 (W): HA 4.950 4.950 4.888 0.062 RESID 904 (W): C 175.223 175.223 174.826 0.397 RESID 904 (W): CA 57.179 57.179 56.628 0.551 RESID 904 (W): CB 31.286 31.286 32.605 -1.319 RESID 904 (W): H 8.141 8.141 7.640 0.501 RESID 905 (Y): N 121.365 121.365 116.495 4.870 RESID 905 (Y): HA 4.916 4.916 5.101 -0.185 RESID 905 (Y): C 173.702 173.702 172.550 1.152 RESID 905 (Y): CA 56.460 56.460 56.397 0.063 RESID 905 (Y): CB 43.401 43.401 41.338 2.063 RESID 905 (Y): H 8.550 8.550 8.348 0.202 RESID 906 (E): N 117.356 117.356 121.111 -3.755 RESID 906 (E): HA 4.885 4.885 4.546 0.339 RESID 906 (E): C 176.159 176.159 175.161 0.998 RESID 906 (E): CA 54.795 54.795 53.938 0.857 RESID 906 (E): CB 32.590 32.590 33.348 -0.758 RESID 906 (E): H 8.707 8.707 8.561 0.146 RESID 907 (G): N 114.506 114.506 111.401 3.105 RESID 907 (G): C 169.408 169.408 171.795 -2.387 RESID 907 (G): CA 45.734 45.734 45.138 0.596 RESID 907 (G): H 9.334 9.334 8.158 1.176 RESID 908 (R): N 114.660 114.660 117.232 -2.572 RESID 908 (R): HA 5.377 5.377 5.325 0.052 RESID 908 (R): C 173.981 173.981 174.935 -0.954 RESID 908 (R): CA 54.277 54.277 54.312 -0.035 RESID 908 (R): CB 34.589 34.589 34.104 0.485 RESID 908 (R): H 8.694 8.694 8.332 0.362 RESID 909 (I): N 124.579 124.579 122.451 2.128 RESID 909 (I): HA 4.919 4.919 4.477 0.442 RESID 909 (I): C 175.024 175.024 175.026 -0.002 RESID 909 (I): CA 56.699 56.699 59.657 -2.958 RESID 909 (I): CB 35.387 35.387 38.060 -2.673 RESID 909 (I): H 7.757 7.757 8.043 -0.286 RESID 910 (P): HA 4.629 4.629 4.260 0.369 RESID 910 (P): C 176.353 176.353 177.546 -1.193 RESID 910 (P): CA 52.798 52.798 64.287 -11.489 RESID 910 (P): CB 30.408 30.408 31.752 -1.343 RESID 911 (G): N 118.118 118.118 111.717 6.401 RESID 911 (G): C 173.987 173.987 174.002 -0.015 RESID 911 (G): CA 45.332 45.332 44.821 0.512 RESID 911 (G): H 7.869 7.869 8.614 -0.745 RESID 912 (T): N 109.041 109.041 113.474 -4.433 RESID 912 (T): HA 4.469 4.469 3.937 0.532 RESID 912 (T): C 174.144 174.144 173.949 0.195 RESID 912 (T): CA 60.194 60.194 63.119 -2.925 RESID 912 (T): CB 72.812 72.812 67.522 5.290 RESID 912 (T): H 7.743 7.743 8.011 -0.268 RESID 913 (S): N 126.292 126.292 117.728 8.564 RESID 913 (S): HA 4.671 4.671 4.448 0.223 RESID 913 (S): C 174.781 174.781 173.805 0.976 RESID 913 (S): CA 57.411 57.411 59.042 -1.631 RESID 913 (S): CB 63.258 63.258 64.337 -1.079 RESID 913 (S): H 7.896 7.896 8.611 -0.715 RESID 914 (R): N 124.284 124.284 120.915 3.369 RESID 914 (R): HA 4.253 4.253 4.701 -0.448 RESID 914 (R): C 174.712 174.712 174.219 0.493 RESID 914 (R): CA 56.960 56.960 54.853 2.107 RESID 914 (R): CB 30.694 30.694 32.731 -2.037 RESID 914 (R): H 8.631 8.631 8.212 0.419 RESID 915 (Q): N 124.297 124.297 121.803 2.494 RESID 915 (Q): HA 5.381 5.381 5.281 0.100 RESID 915 (Q): C 174.377 174.377 174.281 0.096 RESID 915 (Q): CA 55.566 55.566 54.644 0.922 RESID 915 (Q): CB 31.006 31.006 32.286 -1.280 RESID 915 (Q): H 8.054 8.054 8.573 -0.519 RESID 916 (G): N 112.028 112.028 109.982 2.046 RESID 916 (G): C 172.185 172.185 171.554 0.631 RESID 916 (G): CA 45.247 45.247 45.712 -0.465 RESID 916 (G): H 8.818 8.818 8.488 0.330 RESID 917 (I): N 113.634 113.634 115.790 -2.156 RESID 917 (I): HA 6.028 6.028 4.498 1.530 RESID 917 (I): C 176.584 176.584 173.825 2.759 RESID 917 (I): CA 59.979 59.979 58.352 1.627 RESID 917 (I): CB 41.225 41.225 40.773 0.452 RESID 917 (I): H 8.714 8.714 7.668 1.046 RESID 918 (F): N 115.806 115.806 117.518 -1.712 RESID 918 (F): C 170.959 170.959 172.534 -1.575 RESID 918 (F): CA 55.619 55.619 55.107 0.512 RESID 918 (F): CB 38.622 38.622 39.200 -0.578 RESID 918 (F): H 8.573 8.573 7.278 1.295 RESID 919 (P): HA 4.100 4.100 4.291 -0.191 RESID 919 (P): C 178.655 178.655 177.502 1.153 RESID 919 (P): CA 60.998 60.998 61.843 -0.845 RESID 919 (P): CB 31.210 31.210 31.802 -0.592 RESID 920 (I): N 123.677 123.677 123.675 0.002 RESID 920 (I): HA 3.691 3.691 3.854 -0.163 RESID 920 (I): C 176.798 176.798 178.056 -1.258 RESID 920 (I): CA 63.373 63.373 65.122 -1.749 RESID 920 (I): CB 38.851 38.851 37.682 1.169 RESID 920 (I): H 7.949 7.949 8.242 -0.293 RESID 921 (T): N 106.993 106.993 115.866 -8.873 RESID 921 (T): HA 4.294 4.294 4.043 0.251 RESID 921 (T): C 175.639 175.639 175.880 -0.241 RESID 921 (T): CA 62.983 62.983 66.764 -3.781 RESID 921 (T): CB 69.104 69.104 68.567 0.537 RESID 921 (T): H 7.500 7.500 8.382 -0.882 RESID 922 (Y): N 118.600 118.600 118.712 -0.112 RESID 922 (Y): HA 4.640 4.640 4.740 -0.100 RESID 922 (Y): C 175.481 175.481 175.488 -0.007 RESID 922 (Y): CA 59.448 59.448 57.415 2.033 RESID 922 (Y): CB 38.600 38.600 38.086 0.514 RESID 922 (Y): H 7.836 7.836 7.785 0.051 RESID 923 (V): N 109.058 109.058 112.045 -2.987 RESID 923 (V): HA 4.959 4.959 4.788 0.171 RESID 923 (V): C 172.905 172.905 173.870 -0.965 RESID 923 (V): CA 58.490 58.490 59.071 -0.581 RESID 923 (V): CB 35.287 35.287 35.555 -0.268 RESID 923 (V): H 7.701 7.701 7.839 -0.138 RESID 924 (D): N 120.115 120.115 121.720 -1.605 RESID 924 (D): HA 4.934 4.934 4.847 0.087 RESID 924 (D): C 175.863 175.863 174.823 1.040 RESID 924 (D): CA 52.934 52.934 51.981 0.953 RESID 924 (D): CB 42.263 42.263 42.960 -0.697 RESID 924 (D): H 8.658 8.658 8.384 0.274 RESID 925 (V): N 125.090 125.090 126.126 -1.036 RESID 925 (V): HA 3.679 3.679 4.037 -0.358 RESID 925 (V): C 175.620 175.620 175.696 -0.076 RESID 925 (V): CA 64.215 64.215 61.916 2.299 RESID 925 (V): CB 31.721 31.721 31.383 0.338 RESID 925 (V): H 8.911 8.911 8.489 0.422 RESID 926 (I): N 129.390 129.390 128.386 1.004 RESID 926 (I): HA 4.037 4.037 3.883 0.154 RESID 926 (I): C 175.683 175.683 176.244 -0.561 RESID 926 (I): CA 61.578 61.578 63.087 -1.509 RESID 926 (I): CB 38.547 38.547 38.479 0.068 RESID 926 (I): H 8.519 8.519 8.285 0.234 RESID 927 (K): N 122.060 122.060 117.343 4.717 RESID 927 (K): HA 4.612 4.612 4.610 0.002 RESID 927 (K): C 175.204 175.204 174.554 0.650 RESID 927 (K): CA 55.597 55.597 55.188 0.409 RESID 927 (K): CB 35.633 35.633 35.237 0.396 RESID 927 (K): H 8.017 8.017 7.463 0.554 RESID 928 (R): N 126.441 126.441 119.548 6.893 RESID 928 (R): HA 4.427 4.427 4.651 -0.224 RESID 928 (R): C 173.959 173.959 175.433 -1.474 RESID 928 (R): CA 55.488 55.488 53.998 1.490 RESID 928 (R): CB 29.713 29.713 29.570 0.143 RESID 928 (R): H 8.729 8.729 8.509 0.220 RESID 929 (P): HA 4.513 4.513 4.475 0.038 RESID 929 (P): CA 62.718 62.718 64.450 -1.732 RESID 929 (P): CB 31.616 31.616 32.061 -0.445 N HA C CA CB H RESID 791 (S): -2.061 -0.344 0.258 0.915 -1.375 0.210 RESID 792 (G): -0.984 ----- -0.889 -1.030 ----- -0.262 RESID 793 (S): -0.219 0.093 -0.981 -1.729 0.488 0.120 RESID 794 (E): 1.870 -0.193 0.429 0.028 -0.207 0.652 RESID 795 (M): 2.566 -0.714 0.222 1.053 -4.193 -0.143 RESID 796 (R): 3.143 -0.132 -0.470 0.054 -0.705 -0.064 RESID 797 (P): ----- 0.232 0.632 -0.358 0.325 ----- RESID 798 (A): -2.444 -0.171 -1.624 0.960 0.731 -0.092 RESID 799 (R): -3.414 0.502 1.448 -0.989 0.692 0.865 RESID 800 (A): -1.097 -0.236 1.294 1.386 -1.065 0.264 RESID 801 (K): 1.851 -0.172 -1.444 -0.946 0.563 1.161 RESID 802 (F): -2.679 0.128 -0.542 -2.898 0.594 -0.281 RESID 803 (D): -2.887 -0.270 0.726 1.200 0.547 -0.309 RESID 804 (F): 0.676 0.251 -0.928 -0.490 -0.146 0.129 RESID 805 (K): 0.824 -0.172 -0.585 -0.302 -1.156 0.094 RESID 806 (A): -1.019 -0.303 0.313 -0.899 1.050 -1.148 RESID 807 (Q): -1.266 0.121 -0.451 -0.786 1.315 -0.273 RESID 808 (T): -0.138 0.095 0.452 -0.490 0.047 -0.144 RESID 809 (L): 0.509 0.106 0.679 -0.231 0.429 -0.068 RESID 810 (K): -3.212 0.206 0.185 -0.892 0.531 -0.294 RESID 811 (E): 1.572 0.626 -0.801 -1.351 2.143 -0.153 RESID 812 (L): 1.732 ----- -2.784 -0.701 0.630 0.920 RESID 813 (P): ----- -0.419 1.322 -0.305 -0.833 ----- RESID 814 (L): -2.564 0.019 0.053 -0.038 2.272 0.186 RESID 815 (Q): 3.953 0.236 0.072 -0.527 -0.558 0.554 RESID 816 (K): -2.806 -0.611 -0.410 0.525 0.440 -0.065 RESID 817 (G): -0.165 ----- -0.192 0.213 ----- -0.149 RESID 818 (D): 1.146 -0.181 -0.390 0.929 -0.380 0.204 RESID 819 (I): -2.991 0.130 0.446 -0.652 -1.474 0.021 RESID 820 (V): 3.251 -0.227 -0.988 -0.246 -0.197 -0.091 RESID 821 (Y): -1.793 -0.279 -0.096 0.787 0.502 -0.242 RESID 822 (I): -0.186 -0.514 0.346 3.057 3.357 0.780 RESID 823 (Y): 0.968 0.450 0.346 -3.028 -2.061 0.849 RESID 824 (K): -1.279 -0.108 -0.250 -0.033 0.145 0.384 RESID 825 (Q): 0.198 0.088 -0.537 0.290 -0.028 0.356 RESID 826 (I): 0.871 -0.071 -0.974 -1.373 -0.019 -0.186 RESID 827 (D): 2.817 -0.579 -1.568 0.363 -2.953 -0.213 RESID 828 (Q): -5.584 -0.274 -0.859 -0.820 -0.371 -0.288 RESID 829 (N): -0.417 -0.091 2.089 1.454 3.124 0.213 RESID 830 (W): 2.728 -0.312 -0.052 0.484 -0.817 0.265 RESID 831 (Y): 3.593 -0.189 0.736 0.061 0.815 -0.419 RESID 832 (E): -2.731 -0.242 0.661 0.210 -0.050 0.253 RESID 833 (G): 3.465 ----- -2.944 1.065 ----- 0.720 RESID 834 (E): -2.498 0.057 0.025 -0.180 1.371 0.066 RESID 835 (H): -3.970 -0.223 0.065 -0.191 0.449 -0.435 RESID 836 (H): -1.094 0.087 0.632 -1.535 -0.994 -0.079 RESID 837 (G): -0.252 ----- -0.557 0.172 ----- 0.430 RESID 838 (R): 4.049 -0.176 -0.922 0.087 -1.835 0.024 RESID 839 (V): 2.658 -0.071 1.429 -0.678 -0.001 -0.262 RESID 840 (G): 3.024 ----- 0.024 1.177 ----- 0.847 RESID 841 (I): -2.906 1.253 3.353 1.189 -0.462 0.605 RESID 842 (F): -1.963 0.259 -0.412 0.292 -0.724 0.224 RESID 843 (P): ----- -0.258 0.612 -0.196 -0.369 ----- RESID 844 (R): -3.696 -0.129 0.328 -1.514 0.127 -0.118 RESID 845 (T): -7.249 -0.002 0.273 -1.632 0.527 -0.460 RESID 846 (Y): 0.522 -0.181 0.449 0.794 -1.764 -0.011 RESID 847 (I): -0.494 0.072 0.198 -1.063 0.651 -0.445 RESID 848 (E): 3.481 -0.030 0.173 -0.420 -0.857 0.082 RESID 849 (L): 1.425 -0.359 1.222 2.053 -1.126 0.278 RESID 850 (L): -1.249 0.524 0.154 -1.751 -0.314 -0.252 RESID 852 (P): ----- -0.052 0.106 -0.169 -0.621 ----- RESID 853 (A): -1.637 0.225 1.468 -0.866 0.572 0.053 RESID 854 (E): 2.307 -0.171 1.526 0.693 -0.905 0.063 RESID 855 (K): 1.079 -0.448 0.218 0.982 -0.327 -0.194 RESID 856 (A): -0.544 0.306 1.051 -0.341 0.114 -0.017 RESID 857 (Q): 0.856 ----- -0.615 -0.321 -0.978 0.070 RESID 858 (P): ----- 0.011 0.108 -1.107 -0.372 ----- RESID 859 (K): 2.345 -0.229 1.108 -0.205 -0.731 0.789 RESID 860 (K): -1.495 -0.221 0.160 -0.507 0.326 -0.303 RESID 861 (L): 4.861 -0.070 -0.008 -0.823 0.494 0.271 RESID 862 (T): 3.447 0.420 -1.537 -5.257 1.486 0.288 RESID 863 (P): ----- -0.232 0.542 0.618 1.714 ----- RESID 864 (V): 2.731 -0.204 -0.749 0.201 0.557 0.446 RESID 865 (Q): 4.245 -0.174 -0.570 0.359 0.401 -0.057 RESID 866 (V): 3.621 -0.508 0.619 0.581 2.017 -0.202 RESID 867 (L): 2.764 -0.143 -0.425 0.579 -0.183 0.762 RESID 868 (E): 5.589 0.254 -0.384 -1.279 3.302 -0.314 RESID 869 (Y): 6.331 0.630 0.333 -3.412 1.399 0.179 RESID 870 (G): -0.223 ----- 1.458 -0.258 ----- 0.521 RESID 871 (E): 3.636 -0.170 -0.657 1.395 0.622 1.096 RESID 872 (A): 3.397 -0.137 -0.726 -1.070 1.753 0.448 RESID 873 (I): -2.414 -0.362 0.896 -0.500 -1.629 -0.026 RESID 874 (A): -1.408 -0.215 0.823 0.664 2.179 0.298 RESID 875 (K): 2.567 0.213 -1.881 -1.540 1.363 1.156 RESID 876 (F): -2.336 0.268 -1.169 -2.411 2.389 0.012 RESID 877 (N): -3.711 0.073 -0.063 -0.584 -0.518 0.014 RESID 878 (F): -1.861 -0.111 0.350 -0.839 -0.799 -0.414 RESID 879 (N): 2.160 -0.041 -0.788 -0.547 -0.302 -0.019 RESID 880 (G): 1.398 ----- 0.127 1.113 ----- -0.300 RESID 881 (D): -0.285 -0.138 -0.891 0.486 0.499 0.298 RESID 882 (T): -5.314 0.116 0.199 -1.078 1.534 -0.172 RESID 883 (Q): -0.520 0.049 -0.381 -0.148 0.076 0.008 RESID 884 (V): 0.159 0.284 0.869 -1.043 0.665 -0.595 RESID 885 (E): 2.563 0.212 -0.226 -0.150 0.932 -0.013 RESID 886 (M): 4.111 -0.229 -2.950 0.008 0.013 0.172 RESID 887 (S): 3.827 -0.224 1.474 1.542 -1.550 -0.469 RESID 888 (F): -1.072 -0.463 1.352 -0.435 -1.012 0.279 RESID 889 (R): 3.046 0.349 -0.498 -1.167 0.249 1.499 RESID 890 (K): -1.596 -0.668 -1.204 0.208 0.300 -0.875 RESID 891 (G): -1.065 ----- -0.078 -0.214 ----- -0.085 RESID 892 (E): -2.095 -0.221 -1.555 3.299 0.089 -0.007 RESID 893 (R): 1.420 -0.167 -1.202 -0.758 -0.491 -0.437 RESID 894 (I): 0.170 -0.356 1.138 0.135 0.782 -0.427 RESID 895 (T): 3.458 -0.484 -0.065 1.034 -0.531 0.303 RESID 896 (L): -5.068 -0.027 -1.603 ----- ----- 0.354 RESID 897 (L): -0.659 0.130 -0.332 0.416 -0.825 0.505 RESID 898 (R): -6.847 -0.160 0.173 0.229 -0.394 -0.155 RESID 899 (Q): 3.879 -0.428 -0.547 1.431 -1.918 0.628 RESID 900 (V): 2.468 -0.133 -1.091 -0.107 0.686 -0.061 RESID 901 (D): 0.464 -0.536 -0.839 -1.040 -1.994 0.325 RESID 902 (E): -3.784 -0.739 0.013 1.952 -1.772 0.272 RESID 903 (N): -2.481 0.044 1.472 0.715 2.688 0.385 RESID 904 (W): 2.556 0.062 0.397 0.551 -1.319 0.501 RESID 905 (Y): 4.870 -0.185 1.152 0.063 2.063 0.202 RESID 906 (E): -3.755 0.339 0.998 0.857 -0.758 0.146 RESID 907 (G): 3.105 ----- -2.387 0.596 ----- 1.176 RESID 908 (R): -2.572 0.052 -0.954 -0.035 0.485 0.362 RESID 909 (I): 2.128 0.442 -0.002 -2.958 -2.673 -0.286 RESID 910 (P): ----- 0.369 -1.193 -11.489 -1.343 ----- RESID 911 (G): 6.401 ----- -0.015 0.512 ----- -0.745 RESID 912 (T): -4.433 0.532 0.195 -2.925 5.290 -0.268 RESID 913 (S): 8.564 0.223 0.976 -1.631 -1.079 -0.715 RESID 914 (R): 3.369 -0.448 0.493 2.107 -2.037 0.419 RESID 915 (Q): 2.494 0.100 0.096 0.922 -1.280 -0.519 RESID 916 (G): 2.046 ----- 0.631 -0.465 ----- 0.330 RESID 917 (I): -2.156 1.530 2.759 1.627 0.452 1.046 RESID 918 (F): -1.712 ----- -1.575 0.512 -0.578 1.295 RESID 919 (P): ----- -0.191 1.153 -0.845 -0.592 ----- RESID 920 (I): 0.002 -0.163 -1.258 -1.749 1.169 -0.293 RESID 921 (T): -8.873 0.251 -0.241 -3.781 0.537 -0.882 RESID 922 (Y): -0.112 -0.100 -0.007 2.033 0.514 0.051 RESID 923 (V): -2.987 0.171 -0.965 -0.581 -0.268 -0.138 RESID 924 (D): -1.605 0.087 1.040 0.953 -0.697 0.274 RESID 925 (V): -1.036 -0.358 -0.076 2.299 0.338 0.422 RESID 926 (I): 1.004 0.154 -0.561 -1.509 0.068 0.234 RESID 927 (K): 4.717 0.002 0.650 0.409 0.396 0.554 RESID 928 (R): 6.893 -0.224 -1.474 1.490 0.143 0.220 RESID 929 (P): ----- 0.038 ----- -1.732 -0.445 ----- DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 129 Average Difference: -0.287 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 147 Average Difference: 0.044 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 137 Average Difference: 0.048 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 138 Average Difference: 0.244 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 127 Average Difference: -0.044 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 129 Average Difference: -0.113 +/- 0.464 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.078 0.318 RESID 790 (M): CA 55.378 55.378 55.371 0.007 RESID 790 (M): CB 32.960 32.960 31.379 1.581 RESID 791 (S): N 118.373 118.373 114.105 4.268 RESID 791 (S): HA 4.362 4.362 4.322 0.040 RESID 791 (S): C 175.043 175.043 175.854 -0.811 RESID 791 (S): CA 58.532 58.532 59.759 -1.227 RESID 791 (S): CB 63.749 63.749 63.395 0.354 RESID 791 (S): H 8.657 8.657 7.581 1.076 RESID 792 (G): N 111.254 111.254 114.082 -2.828 RESID 792 (G): C 174.362 174.362 175.139 -0.777 RESID 792 (G): CA 45.539 45.539 45.747 -0.208 RESID 792 (G): H 8.560 8.560 8.738 -0.178 RESID 793 (S): N 115.369 115.369 115.777 -0.408 RESID 793 (S): HA 4.409 4.409 4.258 0.151 RESID 793 (S): C 174.396 174.396 174.350 0.046 RESID 793 (S): CA 58.485 58.485 60.629 -2.144 RESID 793 (S): CB 63.845 63.845 63.589 0.256 RESID 793 (S): H 8.102 8.102 8.087 0.015 RESID 794 (E): N 122.660 122.660 119.269 3.391 RESID 794 (E): HA 4.210 4.210 4.537 -0.327 RESID 794 (E): C 175.970 175.970 174.370 1.600 RESID 794 (E): CA 56.849 56.849 56.156 0.693 RESID 794 (E): CB 30.261 30.261 31.235 -0.974 RESID 794 (E): H 8.565 8.565 8.288 0.277 RESID 795 (M): N 119.544 119.544 119.247 0.297 RESID 795 (M): HA 4.653 4.653 5.590 -0.937 RESID 795 (M): C 175.590 175.590 174.935 0.655 RESID 795 (M): CA 55.135 55.135 54.586 0.549 RESID 795 (M): CB 32.378 32.378 36.534 -4.156 RESID 795 (M): H 8.156 8.156 8.482 -0.326 RESID 796 (R): N 122.177 122.177 120.170 2.007 RESID 796 (R): HA 4.911 4.911 4.986 -0.075 RESID 796 (R): C 173.378 173.378 173.822 -0.444 RESID 796 (R): CA 52.935 52.935 53.016 -0.081 RESID 796 (R): CB 32.172 32.172 32.873 -0.701 RESID 796 (R): H 8.358 8.358 8.772 -0.414 RESID 797 (P): HA 4.696 4.696 4.450 0.246 RESID 797 (P): C 175.805 175.805 175.264 0.541 RESID 797 (P): CA 62.157 62.157 62.441 -0.284 RESID 797 (P): CB 32.377 32.377 31.371 1.006 RESID 798 (A): N 123.383 123.383 127.667 -4.284 RESID 798 (A): HA 4.699 4.699 5.068 -0.369 RESID 798 (A): C 173.534 173.534 175.426 -1.892 RESID 798 (A): CA 50.823 50.823 49.630 1.193 RESID 798 (A): CB 23.723 23.723 22.433 1.290 RESID 798 (A): H 8.820 8.820 9.091 -0.271 RESID 799 (R): N 118.968 118.968 122.897 -3.929 RESID 799 (R): HA 5.341 5.341 4.680 0.661 RESID 799 (R): C 176.215 176.215 174.979 1.236 RESID 799 (R): CA 53.122 53.122 54.017 -0.895 RESID 799 (R): CB 34.439 34.439 33.774 0.665 RESID 799 (R): H 8.803 8.803 8.620 0.183 RESID 800 (A): N 128.073 128.073 129.657 -1.584 RESID 800 (A): HA 4.537 4.537 4.661 -0.124 RESID 800 (A): C 178.146 178.146 176.668 1.478 RESID 800 (A): CA 52.208 52.208 51.795 0.413 RESID 800 (A): CB 18.654 18.654 19.630 -0.976 RESID 800 (A): H 9.037 9.037 8.610 0.427 RESID 801 (K): N 127.334 127.334 125.437 1.897 RESID 801 (K): HA 3.758 3.758 4.058 -0.300 RESID 801 (K): C 174.213 174.213 175.234 -1.021 RESID 801 (K): CA 57.344 57.344 57.590 -0.246 RESID 801 (K): CB 33.647 33.647 33.663 -0.016 RESID 801 (K): H 9.291 9.291 8.321 0.970 RESID 802 (F): N 111.696 111.696 115.521 -3.825 RESID 802 (F): HA 4.741 4.741 4.667 0.074 RESID 802 (F): C 173.408 173.408 174.425 -1.017 RESID 802 (F): CA 53.369 53.369 55.895 -2.526 RESID 802 (F): CB 43.242 43.242 42.309 0.933 RESID 802 (F): H 7.069 7.069 7.422 -0.353 RESID 803 (D): N 117.498 117.498 120.604 -3.106 RESID 803 (D): HA 4.524 4.524 4.853 -0.329 RESID 803 (D): C 175.782 175.782 175.000 0.782 RESID 803 (D): CA 54.726 54.726 53.708 1.018 RESID 803 (D): CB 41.154 41.154 41.251 -0.097 RESID 803 (D): H 8.339 8.339 8.697 -0.358 RESID 804 (F): N 123.264 123.264 121.607 1.657 RESID 804 (F): HA 4.992 4.992 4.776 0.216 RESID 804 (F): C 173.750 173.750 173.780 -0.030 RESID 804 (F): CA 56.221 56.221 56.946 -0.725 RESID 804 (F): CB 42.132 42.132 43.211 -1.079 RESID 804 (F): H 9.223 9.223 9.197 0.026 RESID 805 (K): N 129.548 129.548 127.960 1.588 RESID 805 (K): HA 4.121 4.121 4.289 -0.168 RESID 805 (K): C 174.042 174.042 174.326 -0.284 RESID 805 (K): CA 54.368 54.368 54.426 -0.058 RESID 805 (K): CB 31.781 31.781 33.579 -1.798 RESID 805 (K): H 8.125 8.125 7.889 0.236 RESID 806 (A): N 127.231 127.231 126.831 0.400 RESID 806 (A): HA 3.882 3.882 3.940 -0.058 RESID 806 (A): C 178.066 178.066 177.512 0.554 RESID 806 (A): CA 51.598 51.598 52.289 -0.691 RESID 806 (A): CB 20.505 20.505 19.395 1.110 RESID 806 (A): H 7.291 7.291 8.176 -0.885 RESID 807 (Q): N 121.482 121.482 121.140 0.342 RESID 807 (Q): HA 4.326 4.326 4.289 0.037 RESID 807 (Q): C 175.927 175.927 176.281 -0.354 RESID 807 (Q): CA 56.206 56.206 56.696 -0.490 RESID 807 (Q): CB 30.942 30.942 29.594 1.348 RESID 807 (Q): H 9.375 9.375 8.848 0.527 RESID 808 (T): N 108.842 108.842 108.014 0.828 RESID 808 (T): HA 4.661 4.661 4.617 0.044 RESID 808 (T): C 175.262 175.262 174.221 1.041 RESID 808 (T): CA 59.313 59.313 59.693 -0.380 RESID 808 (T): CB 71.810 71.810 71.431 0.379 RESID 808 (T): H 7.472 7.472 7.173 0.299 RESID 809 (L): N 119.518 119.518 119.187 0.331 RESID 809 (L): HA 4.200 4.200 4.132 0.068 RESID 809 (L): C 177.895 177.895 178.116 -0.221 RESID 809 (L): CA 57.087 57.087 57.144 -0.057 RESID 809 (L): CB 41.901 41.901 41.839 0.062 RESID 809 (L): H 8.387 8.387 8.412 -0.025 RESID 810 (K): N 115.587 115.587 116.458 -0.871 RESID 810 (K): HA 4.230 4.230 4.064 0.166 RESID 810 (K): C 177.172 177.172 176.497 0.675 RESID 810 (K): CA 56.807 56.807 57.655 -0.848 RESID 810 (K): CB 33.059 33.059 32.755 0.303 RESID 810 (K): H 7.707 7.707 7.884 -0.177 RESID 811 (E): N 119.522 119.522 117.197 2.325 RESID 811 (E): HA 4.699 4.699 4.054 0.645 RESID 811 (E): C 174.240 174.240 175.226 -0.986 RESID 811 (E): CA 55.419 55.419 56.043 -0.624 RESID 811 (E): CB 32.354 32.354 30.331 2.023 RESID 811 (E): H 7.244 7.244 7.362 -0.118 RESID 812 (L): N 126.910 126.910 122.602 4.308 RESID 812 (L): C 172.269 172.269 175.009 -2.740 RESID 812 (L): CA 50.511 50.511 51.512 -1.001 RESID 812 (L): CB 45.092 45.092 43.730 1.362 RESID 812 (L): H 9.168 9.168 7.878 1.290 RESID 813 (P): HA 4.437 4.437 4.707 -0.270 RESID 813 (P): C 176.755 176.755 175.646 1.109 RESID 813 (P): CA 62.546 62.546 62.466 0.080 RESID 813 (P): CB 31.975 31.975 32.548 -0.573 RESID 814 (L): N 118.726 118.726 122.459 -3.733 RESID 814 (L): HA 4.646 4.646 4.647 -0.001 RESID 814 (L): C 176.452 176.452 175.498 0.954 RESID 814 (L): CA 53.391 53.391 54.065 -0.673 RESID 814 (L): CB 46.896 46.896 46.824 0.072 RESID 814 (L): H 8.532 8.532 9.079 -0.547 RESID 815 (Q): N 123.473 123.473 121.045 2.428 RESID 815 (Q): HA 4.751 4.751 4.624 0.127 RESID 815 (Q): C 174.820 174.820 174.579 0.241 RESID 815 (Q): CA 53.336 53.336 53.644 -0.308 RESID 815 (Q): CB 31.094 31.094 32.110 -1.016 RESID 815 (Q): H 8.938 8.938 8.559 0.379 RESID 816 (K): N 122.982 122.982 125.585 -2.603 RESID 816 (K): HA 3.115 3.115 3.769 -0.654 RESID 816 (K): C 177.030 177.030 177.431 -0.401 RESID 816 (K): CA 58.676 58.676 58.174 0.502 RESID 816 (K): CB 32.242 32.242 31.951 0.291 RESID 816 (K): H 8.888 8.888 8.978 -0.090 RESID 817 (G): N 115.370 115.370 115.056 0.314 RESID 817 (G): C 174.271 174.271 173.991 0.280 RESID 817 (G): CA 44.661 44.661 44.657 0.004 RESID 817 (G): H 8.870 8.870 9.221 -0.351 RESID 818 (D): N 123.102 123.102 122.865 0.237 RESID 818 (D): HA 4.329 4.329 4.612 -0.283 RESID 818 (D): C 175.076 175.076 176.117 -1.041 RESID 818 (D): CA 55.595 55.595 54.208 1.387 RESID 818 (D): CB 41.538 41.538 41.526 0.012 RESID 818 (D): H 8.468 8.468 8.271 0.197 RESID 819 (I): N 121.053 121.053 125.685 -4.632 RESID 819 (I): HA 4.820 4.820 4.564 0.256 RESID 819 (I): C 175.630 175.630 175.711 -0.081 RESID 819 (I): CA 58.602 58.602 59.609 -1.007 RESID 819 (I): CB 36.541 36.541 37.114 -0.573 RESID 819 (I): H 8.286 8.286 8.350 -0.064 RESID 820 (V): N 124.554 124.554 119.094 5.460 RESID 820 (V): HA 4.679 4.679 5.033 -0.354 RESID 820 (V): C 172.751 172.751 173.914 -1.163 RESID 820 (V): CA 57.861 57.861 58.850 -0.989 RESID 820 (V): CB 34.372 34.372 35.652 -1.280 RESID 820 (V): H 8.717 8.717 8.861 -0.144 RESID 821 (Y): N 120.296 120.296 121.003 -0.707 RESID 821 (Y): HA 4.803 4.803 5.261 -0.458 RESID 821 (Y): C 175.760 175.760 176.357 -0.597 RESID 821 (Y): CA 56.838 56.838 55.824 1.014 RESID 821 (Y): CB 40.132 40.132 39.414 0.718 RESID 821 (Y): H 8.360 8.360 8.356 0.004 RESID 822 (I): N 123.440 123.440 123.882 -0.442 RESID 822 (I): HA 3.865 3.865 4.213 -0.348 RESID 822 (I): C 176.541 176.541 175.749 0.792 RESID 822 (I): CA 62.327 62.327 62.724 -0.397 RESID 822 (I): CB 39.429 39.429 37.897 1.532 RESID 822 (I): H 8.991 8.991 8.104 0.887 RESID 823 (Y): N 127.197 127.197 125.886 1.311 RESID 823 (Y): HA 5.068 5.068 4.699 0.369 RESID 823 (Y): C 176.327 176.327 175.844 0.483 RESID 823 (Y): CA 56.331 56.331 58.976 -2.645 RESID 823 (Y): CB 38.285 38.285 40.734 -2.449 RESID 823 (Y): H 9.699 9.699 9.250 0.449 RESID 824 (K): N 113.691 113.691 115.783 -2.092 RESID 824 (K): HA 4.664 4.664 4.677 -0.013 RESID 824 (K): C 174.044 174.044 174.166 -0.122 RESID 824 (K): CA 55.301 55.301 55.135 0.166 RESID 824 (K): CB 35.104 35.104 34.723 0.381 RESID 824 (K): H 7.904 7.904 7.592 0.312 RESID 825 (Q): N 122.998 122.998 122.063 0.935 RESID 825 (Q): HA 4.614 4.614 4.422 0.192 RESID 825 (Q): C 175.372 175.372 175.602 -0.230 RESID 825 (Q): CA 55.970 55.970 55.995 -0.025 RESID 825 (Q): CB 29.014 29.014 28.831 0.183 RESID 825 (Q): H 9.091 9.091 8.773 0.318 RESID 826 (I): N 126.911 126.911 126.427 0.484 RESID 826 (I): HA 3.950 3.950 4.029 -0.079 RESID 826 (I): C 175.447 175.447 176.767 -1.320 RESID 826 (I): CA 62.062 62.062 63.027 -0.965 RESID 826 (I): CB 38.179 38.179 38.226 -0.047 RESID 826 (I): H 8.356 8.356 8.643 -0.287 RESID 827 (D): N 118.575 118.575 116.013 2.562 RESID 827 (D): HA 4.419 4.419 4.865 -0.446 RESID 827 (D): C 175.673 175.673 175.280 0.393 RESID 827 (D): CA 53.255 53.255 52.334 0.921 RESID 827 (D): CB 40.120 40.120 43.301 -3.181 RESID 827 (D): H 7.952 7.952 7.596 0.356 RESID 828 (Q): N 113.633 113.633 117.722 -4.089 RESID 828 (Q): HA 3.872 3.872 3.928 -0.056 RESID 828 (Q): C 175.745 175.745 175.668 0.077 RESID 828 (Q): CA 58.261 58.261 58.160 0.101 RESID 828 (Q): CB 28.498 28.498 28.751 -0.253 RESID 828 (Q): H 8.468 8.468 8.331 0.137 RESID 829 (N): N 114.412 114.412 114.041 0.371 RESID 829 (N): HA 4.742 4.742 4.939 -0.197 RESID 829 (N): C 175.652 175.652 174.863 0.789 RESID 829 (N): CA 53.641 53.641 53.092 0.549 RESID 829 (N): CB 41.815 41.815 39.417 2.398 RESID 829 (N): H 8.799 8.799 7.918 0.881 RESID 830 (W): N 121.661 121.661 119.683 1.978 RESID 830 (W): HA 4.810 4.810 4.770 0.040 RESID 830 (W): C 175.077 175.077 177.161 -2.084 RESID 830 (W): CA 57.290 57.290 56.096 1.194 RESID 830 (W): CB 32.570 32.570 29.869 2.700 RESID 830 (W): H 8.033 8.033 7.417 0.616 RESID 831 (Y): N 120.163 120.163 113.586 6.577 RESID 831 (Y): HA 5.045 5.045 5.093 -0.048 RESID 831 (Y): C 173.672 173.672 172.939 0.733 RESID 831 (Y): CA 56.372 56.372 56.631 -0.259 RESID 831 (Y): CB 42.726 42.726 41.513 1.213 RESID 831 (Y): H 8.721 8.721 8.555 0.166 RESID 832 (E): N 117.935 117.935 120.679 -2.744 RESID 832 (E): HA 4.937 4.937 5.054 -0.117 RESID 832 (E): C 176.121 176.121 175.141 0.980 RESID 832 (E): CA 54.404 54.404 54.418 -0.014 RESID 832 (E): CB 33.955 33.955 34.020 -0.065 RESID 832 (E): H 8.696 8.696 8.482 0.214 RESID 833 (G): N 115.171 115.171 111.787 3.384 RESID 833 (G): C 168.962 168.962 171.769 -2.807 RESID 833 (G): CA 46.623 46.623 45.398 1.225 RESID 833 (G): H 9.063 9.063 8.475 0.588 RESID 834 (E): N 117.849 117.849 120.960 -3.111 RESID 834 (E): HA 5.689 5.689 5.650 0.039 RESID 834 (E): C 175.077 175.077 175.512 -0.435 RESID 834 (E): CA 53.966 53.966 54.560 -0.594 RESID 834 (E): CB 35.044 35.044 32.876 2.168 RESID 834 (E): H 8.708 8.708 8.647 0.061 RESID 835 (H): N 120.973 120.973 124.935 -3.962 RESID 835 (H): HA 4.834 4.834 5.180 -0.346 RESID 835 (H): C 174.509 174.509 175.163 -0.654 RESID 835 (H): CA 56.249 56.249 54.910 1.339 RESID 835 (H): CB 33.211 33.211 33.081 0.130 RESID 835 (H): H 8.799 8.799 9.522 -0.723 RESID 836 (H): N 125.728 125.728 126.612 -0.884 RESID 836 (H): HA 4.166 4.166 4.119 0.047 RESID 836 (H): C 175.012 175.012 174.725 0.287 RESID 836 (H): CA 55.689 55.689 57.606 -1.917 RESID 836 (H): CB 27.994 27.994 28.704 -0.710 RESID 836 (H): H 9.163 9.163 9.298 -0.135 RESID 837 (G): N 104.909 104.909 102.751 2.158 RESID 837 (G): C 173.235 173.235 174.236 -1.001 RESID 837 (G): CA 45.654 45.654 45.058 0.596 RESID 837 (G): H 9.070 9.070 8.557 0.513 RESID 838 (R): N 122.925 122.925 119.194 3.731 RESID 838 (R): HA 4.593 4.593 4.783 -0.190 RESID 838 (R): C 173.682 173.682 174.423 -0.741 RESID 838 (R): CA 54.881 54.881 54.379 0.502 RESID 838 (R): CB 32.058 32.058 33.401 -1.343 RESID 838 (R): H 7.814 7.814 8.096 -0.282 RESID 839 (V): N 123.572 123.572 120.375 3.197 RESID 839 (V): HA 5.134 5.134 5.465 -0.331 RESID 839 (V): C 177.296 177.296 175.332 1.964 RESID 839 (V): CA 60.200 60.200 60.301 -0.101 RESID 839 (V): CB 33.994 33.994 35.253 -1.259 RESID 839 (V): H 8.360 8.360 8.366 -0.006 RESID 840 (G): N 114.006 114.006 113.802 0.204 RESID 840 (G): C 171.246 171.246 171.210 0.036 RESID 840 (G): CA 45.896 45.896 45.520 0.376 RESID 840 (G): H 8.951 8.951 8.119 0.832 RESID 841 (I): N 112.496 112.496 115.810 -3.314 RESID 841 (I): HA 5.881 5.881 4.556 1.325 RESID 841 (I): C 176.120 176.120 172.712 3.408 RESID 841 (I): CA 59.367 59.367 58.416 0.951 RESID 841 (I): CB 40.917 40.917 40.907 0.010 RESID 841 (I): H 8.434 8.434 7.134 1.300 RESID 842 (F): N 116.289 116.289 119.773 -3.484 RESID 842 (F): HA 4.971 4.971 4.395 0.576 RESID 842 (F): C 171.777 171.777 172.699 -0.922 RESID 842 (F): CA 54.265 54.265 54.529 -0.264 RESID 842 (F): CB 37.515 37.515 40.947 -3.432 RESID 842 (F): H 8.408 8.408 7.885 0.523 RESID 843 (P): HA 3.934 3.934 4.623 -0.689 RESID 843 (P): C 178.228 178.228 177.458 0.770 RESID 843 (P): CA 61.613 61.613 62.578 -0.965 RESID 843 (P): CB 31.395 31.395 32.056 -0.661 RESID 844 (R): N 122.291 122.291 126.219 -3.928 RESID 844 (R): HA 3.944 3.944 4.111 -0.167 RESID 844 (R): C 178.171 178.171 178.124 0.047 RESID 844 (R): CA 58.618 58.618 60.569 -1.952 RESID 844 (R): CB 30.297 30.297 30.346 -0.049 RESID 844 (R): H 7.906 7.906 8.752 -0.846 RESID 845 (T): N 105.068 105.068 111.271 -6.203 RESID 845 (T): HA 4.159 4.159 4.237 -0.078 RESID 845 (T): C 175.363 175.363 175.436 -0.073 RESID 845 (T): CA 63.035 63.035 65.003 -1.968 RESID 845 (T): CB 69.022 69.022 68.084 0.938 RESID 845 (T): H 7.907 7.907 8.620 -0.713 RESID 846 (Y): N 118.977 118.977 119.984 -1.007 RESID 846 (Y): HA 4.535 4.535 4.747 -0.212 RESID 846 (Y): C 174.917 174.917 174.733 0.184 RESID 846 (Y): CA 58.751 58.751 59.101 -0.350 RESID 846 (Y): CB 38.055 38.055 39.175 -1.120 RESID 846 (Y): H 7.611 7.611 7.776 -0.165 RESID 847 (I): N 113.230 113.230 112.692 0.538 RESID 847 (I): HA 5.099 5.099 5.152 -0.053 RESID 847 (I): C 174.141 174.141 174.625 -0.484 RESID 847 (I): CA 57.454 57.454 58.308 -0.854 RESID 847 (I): CB 42.191 42.191 42.370 -0.179 RESID 847 (I): H 7.390 7.390 7.831 -0.441 RESID 848 (E): N 121.909 121.909 120.523 1.386 RESID 848 (E): HA 4.548 4.548 4.675 -0.127 RESID 848 (E): C 175.193 175.193 175.621 -0.428 RESID 848 (E): CA 53.664 53.664 54.438 -0.774 RESID 848 (E): CB 32.624 32.624 32.707 -0.083 RESID 848 (E): H 8.786 8.786 8.724 0.062 RESID 849 (L): N 126.431 126.431 126.714 -0.283 RESID 849 (L): HA 4.091 4.091 4.059 0.032 RESID 849 (L): C 177.019 177.019 176.832 0.187 RESID 849 (L): CA 55.667 55.667 55.068 0.599 RESID 849 (L): CB 41.542 41.542 41.234 0.308 RESID 849 (L): H 8.730 8.730 8.724 0.006 RESID 850 (L): N 123.942 123.942 124.028 -0.086 RESID 850 (L): HA 4.562 4.562 3.998 0.564 RESID 850 (L): C 174.453 174.453 174.381 0.072 RESID 850 (L): CA 52.805 52.805 54.115 -1.310 RESID 850 (L): CB 40.963 40.963 41.674 -0.711 RESID 850 (L): H 7.846 7.846 8.262 -0.416 RESID 852 (P): HA 4.329 4.329 4.243 0.086 RESID 852 (P): C 176.580 176.580 176.655 -0.075 RESID 852 (P): CA 62.903 62.903 63.053 -0.150 RESID 852 (P): CB 31.765 31.765 32.043 -0.278 RESID 853 (A): N 124.102 124.102 122.869 1.233 RESID 853 (A): HA 4.240 4.240 4.224 0.016 RESID 853 (A): C 177.767 177.767 177.243 0.524 RESID 853 (A): CA 52.258 52.258 52.076 0.182 RESID 853 (A): CB 19.516 19.516 17.585 1.931 RESID 853 (A): H 8.354 8.354 8.202 0.152 RESID 854 (E): N 120.540 120.540 120.535 0.005 RESID 854 (E): HA 4.203 4.203 4.175 0.028 RESID 854 (E): C 176.402 176.402 176.671 -0.269 RESID 854 (E): CA 56.380 56.380 56.436 -0.056 RESID 854 (E): CB 30.432 30.432 30.509 -0.077 RESID 854 (E): H 8.348 8.348 8.514 -0.166 RESID 855 (K): N 122.717 122.717 119.103 3.614 RESID 855 (K): HA 4.215 4.215 4.667 -0.452 RESID 855 (K): C 176.078 176.078 175.310 0.768 RESID 855 (K): CA 56.018 56.018 55.346 0.672 RESID 855 (K): CB 33.187 33.187 33.810 -0.623 RESID 855 (K): H 8.305 8.305 8.234 0.071 RESID 856 (A): N 125.584 125.584 126.327 -0.743 RESID 856 (A): HA 4.241 4.241 4.356 -0.115 RESID 856 (A): C 177.276 177.276 176.923 0.353 RESID 856 (A): CA 52.046 52.046 51.913 0.133 RESID 856 (A): CB 19.294 19.294 19.282 0.012 RESID 856 (A): H 8.219 8.219 8.504 -0.285 RESID 857 (Q): N 121.223 121.223 121.786 -0.563 RESID 857 (Q): C 173.964 173.964 173.933 0.031 RESID 857 (Q): CA 53.490 53.490 53.546 -0.056 RESID 857 (Q): CB 29.040 29.040 27.331 1.709 RESID 857 (Q): H 8.333 8.333 8.365 -0.032 RESID 858 (P): HA 4.338 4.338 4.285 0.053 RESID 858 (P): C 176.696 176.696 176.139 0.557 RESID 858 (P): CA 62.910 62.910 63.102 -0.192 RESID 858 (P): CB 32.075 32.075 32.194 -0.119 RESID 859 (K): N 121.891 121.891 122.077 -0.186 RESID 859 (K): HA 4.190 4.190 4.504 -0.314 RESID 859 (K): C 176.382 176.382 176.658 -0.276 RESID 859 (K): CA 56.130 56.130 54.883 1.247 RESID 859 (K): CB 33.070 33.070 34.584 -1.514 RESID 859 (K): H 8.355 8.355 8.207 0.148 RESID 860 (K): N 123.002 123.002 122.618 0.384 RESID 860 (K): HA 4.245 4.245 4.303 -0.058 RESID 860 (K): C 176.131 176.131 175.836 0.295 RESID 860 (K): CA 55.852 55.852 56.591 -0.739 RESID 860 (K): CB 33.148 33.148 32.890 0.258 RESID 860 (K): H 8.267 8.267 8.348 -0.081 RESID 861 (L): N 124.576 124.576 121.089 3.487 RESID 861 (L): HA 4.356 4.356 4.573 -0.217 RESID 861 (L): C 177.069 177.069 176.966 0.103 RESID 861 (L): CA 54.795 54.795 55.006 -0.211 RESID 861 (L): CB 42.350 42.350 43.134 -0.784 RESID 861 (L): H 8.316 8.316 8.498 -0.182 RESID 862 (T): N 117.878 117.878 113.980 3.898 RESID 862 (T): HA 4.729 4.729 4.616 0.113 RESID 862 (T): C 172.639 172.639 172.976 -0.337 RESID 862 (T): CA 59.644 59.644 58.712 0.932 RESID 862 (T): CB 69.476 69.476 68.867 0.609 RESID 862 (T): H 8.162 8.162 8.261 -0.099 RESID 863 (P): HA 4.368 4.368 4.471 -0.103 RESID 863 (P): C 176.753 176.753 176.393 0.360 RESID 863 (P): CA 63.192 63.192 63.190 0.003 RESID 863 (P): CB 32.058 32.058 32.265 -0.207 RESID 864 (V): N 120.359 120.359 120.600 -0.241 RESID 864 (V): HA 3.985 3.985 4.179 -0.194 RESID 864 (V): C 175.964 175.964 175.462 0.502 RESID 864 (V): CA 62.342 62.342 60.788 1.554 RESID 864 (V): CB 32.521 32.521 32.873 -0.352 RESID 864 (V): H 8.102 8.102 7.958 0.144 RESID 865 (Q): N 124.642 124.642 119.445 5.197 RESID 865 (Q): HA 4.286 4.286 4.098 0.188 RESID 865 (Q): C 175.443 175.443 175.775 -0.332 RESID 865 (Q): CA 55.595 55.595 56.098 -0.503 RESID 865 (Q): CB 29.739 29.739 27.733 2.006 RESID 865 (Q): H 8.333 8.333 8.486 -0.153 RESID 866 (V): N 123.436 123.436 112.976 10.460 RESID 866 (V): HA 3.969 3.969 3.972 -0.003 RESID 866 (V): C 175.685 175.685 176.120 -0.435 RESID 866 (V): CA 62.398 62.398 62.261 0.137 RESID 866 (V): CB 32.832 32.832 32.378 0.454 RESID 866 (V): H 8.189 8.189 7.606 0.583 RESID 867 (L): N 127.515 127.515 121.892 5.623 RESID 867 (L): HA 4.262 4.262 4.454 -0.192 RESID 867 (L): C 177.037 177.037 177.211 -0.174 RESID 867 (L): CA 55.688 55.688 54.291 1.397 RESID 867 (L): CB 42.552 42.552 40.380 2.172 RESID 867 (L): H 8.679 8.679 8.315 0.364 RESID 868 (E): N 120.794 120.794 125.396 -4.602 RESID 868 (E): HA 4.219 4.219 4.020 0.199 RESID 868 (E): C 175.353 175.353 175.749 -0.396 RESID 868 (E): CA 55.753 55.753 57.948 -2.195 RESID 868 (E): CB 31.419 31.419 29.818 1.601 RESID 868 (E): H 8.272 8.272 8.310 -0.038 RESID 869 (Y): N 121.165 121.165 117.390 3.775 RESID 869 (Y): HA 4.700 4.700 4.434 0.266 RESID 869 (Y): C 176.824 176.824 176.845 -0.021 RESID 869 (Y): CA 56.809 56.809 58.837 -2.028 RESID 869 (Y): CB 38.650 38.650 39.036 -0.386 RESID 869 (Y): H 8.003 8.003 7.893 0.110 RESID 870 (G): N 104.958 104.958 109.439 -4.481 RESID 870 (G): C 173.846 173.846 173.514 0.332 RESID 870 (G): CA 44.219 44.219 44.637 -0.418 RESID 870 (G): H 8.590 8.590 8.559 0.031 RESID 871 (E): N 122.341 122.341 118.173 4.168 RESID 871 (E): HA 5.222 5.222 5.343 -0.121 RESID 871 (E): C 173.827 173.827 174.548 -0.721 RESID 871 (E): CA 55.859 55.859 54.615 1.244 RESID 871 (E): CB 34.934 34.934 34.448 0.486 RESID 871 (E): H 9.246 9.246 7.861 1.385 RESID 872 (A): N 126.709 126.709 122.448 4.261 RESID 872 (A): HA 5.104 5.104 4.966 0.138 RESID 872 (A): C 174.022 174.022 174.676 -0.654 RESID 872 (A): CA 50.135 50.135 51.186 -1.051 RESID 872 (A): CB 24.498 24.498 22.831 1.667 RESID 872 (A): H 9.266 9.266 9.244 0.022 RESID 873 (I): N 118.554 118.554 120.350 -1.796 RESID 873 (I): HA 4.614 4.614 5.106 -0.492 RESID 873 (I): C 176.132 176.132 175.953 0.179 RESID 873 (I): CA 58.788 58.788 57.438 1.350 RESID 873 (I): CB 40.630 40.630 40.037 0.593 RESID 873 (I): H 8.522 8.522 8.785 -0.263 RESID 874 (A): N 129.739 129.739 131.197 -1.458 RESID 874 (A): HA 4.037 4.037 3.947 0.090 RESID 874 (A): C 178.259 178.259 176.908 1.351 RESID 874 (A): CA 53.337 53.337 52.919 0.418 RESID 874 (A): CB 21.278 21.278 19.038 2.240 RESID 874 (A): H 8.608 8.608 8.329 0.279 RESID 875 (K): N 127.308 127.308 124.548 2.760 RESID 875 (K): HA 4.024 4.024 3.979 0.045 RESID 875 (K): C 174.098 174.098 175.839 -1.741 RESID 875 (K): CA 57.099 57.099 58.221 -1.122 RESID 875 (K): CB 33.984 33.984 33.267 0.717 RESID 875 (K): H 9.298 9.298 8.658 0.640 RESID 876 (F): N 113.423 113.423 116.166 -2.743 RESID 876 (F): HA 4.911 4.911 4.647 0.264 RESID 876 (F): C 174.050 174.050 175.222 -1.172 RESID 876 (F): CA 53.845 53.845 56.031 -2.186 RESID 876 (F): CB 43.742 43.742 41.476 2.266 RESID 876 (F): H 7.328 7.328 7.571 -0.243 RESID 877 (N): N 116.437 116.437 120.129 -3.692 RESID 877 (N): HA 4.789 4.789 4.675 0.114 RESID 877 (N): C 174.454 174.454 174.069 0.385 RESID 877 (N): CA 53.535 53.535 53.622 -0.087 RESID 877 (N): CB 38.207 38.207 38.880 -0.673 RESID 877 (N): H 8.666 8.666 8.649 0.017 RESID 878 (F): N 123.179 123.179 122.254 0.925 RESID 878 (F): HA 4.665 4.665 4.619 0.046 RESID 878 (F): C 173.027 173.027 172.920 0.107 RESID 878 (F): CA 56.104 56.104 57.423 -1.319 RESID 878 (F): CB 42.086 42.086 42.258 -0.172 RESID 878 (F): H 8.433 8.433 8.934 -0.501 RESID 879 (N): N 127.113 127.113 124.442 2.671 RESID 879 (N): HA 4.562 4.562 4.583 -0.021 RESID 879 (N): C 173.174 173.174 173.960 -0.786 RESID 879 (N): CA 50.930 50.930 51.786 -0.856 RESID 879 (N): CB 39.387 39.387 39.558 -0.171 RESID 879 (N): H 8.000 8.000 8.088 -0.088 RESID 880 (G): N 110.949 110.949 109.324 1.625 RESID 880 (G): C 173.383 173.383 173.813 -0.430 RESID 880 (G): CA 45.658 45.658 44.861 0.797 RESID 880 (G): H 7.997 7.997 7.956 0.041 RESID 881 (D): N 122.408 122.408 117.069 5.339 RESID 881 (D): HA 4.633 4.633 4.610 0.023 RESID 881 (D): C 176.286 176.286 176.512 -0.226 RESID 881 (D): CA 55.196 55.196 54.469 0.727 RESID 881 (D): CB 43.140 43.140 42.009 1.131 RESID 881 (D): H 8.796 8.796 8.434 0.362 RESID 882 (T): N 108.354 108.354 112.857 -4.503 RESID 882 (T): HA 4.583 4.583 4.545 0.038 RESID 882 (T): C 175.948 175.948 176.300 -0.352 RESID 882 (T): CA 60.352 60.352 61.234 -0.882 RESID 882 (T): CB 71.649 71.649 69.840 1.810 RESID 882 (T): H 7.541 7.541 7.736 -0.195 RESID 883 (Q): N 118.622 118.622 121.039 -2.417 RESID 883 (Q): HA 4.152 4.152 4.112 0.040 RESID 883 (Q): C 176.478 176.478 176.798 -0.320 RESID 883 (Q): CA 58.196 58.196 58.185 0.011 RESID 883 (Q): CB 28.669 28.669 28.112 0.557 RESID 883 (Q): H 8.710 8.710 8.790 -0.080 RESID 884 (V): N 111.473 111.473 110.209 1.264 RESID 884 (V): HA 4.207 4.207 4.042 0.165 RESID 884 (V): C 176.430 176.430 175.330 1.100 RESID 884 (V): CA 62.293 62.293 63.385 -1.092 RESID 884 (V): CB 31.924 31.924 31.307 0.617 RESID 884 (V): H 7.260 7.260 7.917 -0.657 RESID 885 (E): N 121.794 121.794 119.043 2.751 RESID 885 (E): HA 4.908 4.908 4.807 0.101 RESID 885 (E): C 175.369 175.369 175.149 0.220 RESID 885 (E): CA 55.310 55.310 54.900 0.410 RESID 885 (E): CB 31.789 31.789 31.975 -0.186 RESID 885 (E): H 7.455 7.455 7.524 -0.069 RESID 886 (M): N 125.473 125.473 124.271 1.202 RESID 886 (M): HA 4.534 4.534 4.779 -0.245 RESID 886 (M): C 172.841 172.841 175.257 -2.416 RESID 886 (M): CA 54.129 54.129 54.258 -0.129 RESID 886 (M): CB 35.157 35.157 33.323 1.834 RESID 886 (M): H 8.996 8.996 8.913 0.083 RESID 887 (S): N 118.425 118.425 122.806 -4.381 RESID 887 (S): HA 4.402 4.402 4.172 0.230 RESID 887 (S): C 174.667 174.667 174.192 0.475 RESID 887 (S): CA 58.612 58.612 58.890 -0.278 RESID 887 (S): CB 64.186 64.186 63.403 0.783 RESID 887 (S): H 7.888 7.888 8.506 -0.618 RESID 888 (F): N 116.363 116.363 119.444 -3.081 RESID 888 (F): HA 4.514 4.514 4.914 -0.400 RESID 888 (F): C 174.756 174.756 172.921 1.835 RESID 888 (F): CA 56.536 56.536 56.307 0.229 RESID 888 (F): CB 39.802 39.802 41.426 -1.624 RESID 888 (F): H 8.780 8.780 8.093 0.687 RESID 889 (R): N 121.944 121.944 120.894 1.050 RESID 889 (R): HA 4.972 4.972 4.702 0.270 RESID 889 (R): C 175.318 175.318 175.876 -0.558 RESID 889 (R): CA 53.298 53.298 53.821 -0.523 RESID 889 (R): CB 32.886 32.886 33.792 -0.906 RESID 889 (R): H 10.187 10.187 8.797 1.390 RESID 890 (K): N 119.991 119.991 123.887 -3.896 RESID 890 (K): HA 3.248 3.248 3.871 -0.623 RESID 890 (K): C 176.504 176.504 177.569 -1.065 RESID 890 (K): CA 58.396 58.396 58.637 -0.241 RESID 890 (K): CB 32.829 32.829 32.514 0.315 RESID 890 (K): H 8.360 8.360 8.728 -0.368 RESID 891 (G): N 113.950 113.950 113.639 0.311 RESID 891 (G): C 174.298 174.298 174.703 -0.405 RESID 891 (G): CA 44.668 44.668 45.105 -0.437 RESID 891 (G): H 8.673 8.673 8.492 0.181 RESID 892 (E): N 119.511 119.511 120.777 -1.266 RESID 892 (E): HA 4.116 4.116 4.351 -0.235 RESID 892 (E): C 174.618 174.618 175.441 -0.823 RESID 892 (E): CA 59.515 59.515 55.929 3.586 RESID 892 (E): CB 30.581 30.581 30.861 -0.281 RESID 892 (E): H 7.856 7.856 7.890 -0.034 RESID 893 (R): N 122.979 122.979 123.292 -0.313 RESID 893 (R): HA 4.597 4.597 4.728 -0.131 RESID 893 (R): C 174.836 174.836 175.656 -0.820 RESID 893 (R): CA 55.528 55.528 56.032 -0.504 RESID 893 (R): CB 31.040 31.040 31.216 -0.176 RESID 893 (R): H 8.120 8.120 8.596 -0.476 RESID 894 (I): N 122.659 122.659 127.115 -4.456 RESID 894 (I): HA 4.063 4.063 4.426 -0.363 RESID 894 (I): C 175.789 175.789 174.327 1.462 RESID 894 (I): CA 60.266 60.266 60.091 0.175 RESID 894 (I): CB 43.427 43.427 42.486 0.941 RESID 894 (I): H 8.586 8.586 9.144 -0.558 RESID 895 (T): N 124.709 124.709 121.580 3.129 RESID 895 (T): HA 4.441 4.441 5.048 -0.607 RESID 895 (T): C 174.124 174.124 174.267 -0.143 RESID 895 (T): CA 62.837 62.837 61.047 1.790 RESID 895 (T): CB 69.246 69.246 69.478 -0.232 RESID 895 (T): H 9.078 9.078 8.721 0.357 RESID 896 (L): N 122.648 122.648 127.989 -5.341 RESID 896 (L): HA 4.389 4.389 4.432 -0.043 RESID 896 (L): C 174.836 174.836 176.586 -1.750 RESID 896 (L): H 8.583 8.583 8.279 0.304 RESID 897 (L): N 124.502 124.502 124.160 0.342 RESID 897 (L): HA 4.332 4.332 4.663 -0.331 RESID 897 (L): C 176.645 176.645 177.262 -0.617 RESID 897 (L): CA 56.226 56.226 56.206 0.020 RESID 897 (L): CB 42.331 42.331 43.189 -0.858 RESID 897 (L): H 8.984 8.984 8.627 0.357 RESID 898 (R): N 108.422 108.422 114.876 -6.454 RESID 898 (R): HA 4.442 4.442 4.604 -0.162 RESID 898 (R): C 173.645 173.645 173.628 0.017 RESID 898 (R): CA 55.241 55.241 55.282 -0.041 RESID 898 (R): CB 31.609 31.609 31.849 -0.241 RESID 898 (R): H 7.413 7.413 7.519 -0.106 RESID 899 (Q): N 124.503 124.503 119.656 4.847 RESID 899 (Q): HA 4.192 4.192 4.663 -0.471 RESID 899 (Q): C 175.142 175.142 176.032 -0.890 RESID 899 (Q): CA 56.296 56.296 55.233 1.063 RESID 899 (Q): CB 28.489 28.489 28.972 -0.483 RESID 899 (Q): H 9.301 9.301 8.693 0.608 RESID 900 (V): N 129.109 129.109 126.849 2.260 RESID 900 (V): HA 3.666 3.666 3.837 -0.171 RESID 900 (V): C 175.298 175.298 176.399 -1.101 RESID 900 (V): CA 64.773 64.773 64.434 0.339 RESID 900 (V): CB 32.821 32.821 32.388 0.433 RESID 900 (V): H 8.475 8.475 8.563 -0.088 RESID 901 (D): N 118.573 118.573 115.687 2.886 RESID 901 (D): HA 4.396 4.396 4.863 -0.467 RESID 901 (D): C 175.386 175.386 176.385 -0.999 RESID 901 (D): CA 53.300 53.300 52.951 0.349 RESID 901 (D): CB 40.163 40.163 42.557 -2.394 RESID 901 (D): H 8.038 8.038 7.934 0.104 RESID 902 (E): N 114.492 114.492 119.389 -4.897 RESID 902 (E): HA 3.832 3.832 4.164 -0.332 RESID 902 (E): C 175.973 175.973 176.795 -0.822 RESID 902 (E): CA 59.095 59.095 59.252 -0.157 RESID 902 (E): CB 29.507 29.507 29.561 -0.053 RESID 902 (E): H 8.784 8.784 8.502 0.282 RESID 903 (N): N 113.835 113.835 115.767 -1.932 RESID 903 (N): HA 4.864 4.864 4.842 0.022 RESID 903 (N): C 175.238 175.238 172.889 2.349 RESID 903 (N): CA 53.800 53.800 52.474 1.327 RESID 903 (N): CB 42.210 42.210 38.902 3.308 RESID 903 (N): H 8.763 8.763 8.407 0.356 RESID 904 (W): N 121.517 121.517 118.145 3.372 RESID 904 (W): HA 4.950 4.950 5.000 -0.050 RESID 904 (W): C 175.223 175.223 174.904 0.319 RESID 904 (W): CA 57.179 57.179 56.521 0.658 RESID 904 (W): CB 31.286 31.286 33.245 -1.959 RESID 904 (W): H 8.141 8.141 7.226 0.915 RESID 905 (Y): N 121.365 121.365 116.976 4.389 RESID 905 (Y): HA 4.916 4.916 5.159 -0.243 RESID 905 (Y): C 173.702 173.702 172.672 1.030 RESID 905 (Y): CA 56.460 56.460 56.407 0.053 RESID 905 (Y): CB 43.401 43.401 41.485 1.916 RESID 905 (Y): H 8.550 8.550 8.528 0.022 RESID 906 (E): N 117.356 117.356 121.297 -3.941 RESID 906 (E): HA 4.885 4.885 4.588 0.297 RESID 906 (E): C 176.159 176.159 175.122 1.037 RESID 906 (E): CA 54.795 54.795 54.069 0.726 RESID 906 (E): CB 32.590 32.590 33.310 -0.720 RESID 906 (E): H 8.707 8.707 8.422 0.285 RESID 907 (G): N 114.506 114.506 111.772 2.734 RESID 907 (G): C 169.408 169.408 171.798 -2.390 RESID 907 (G): CA 45.734 45.734 44.750 0.984 RESID 907 (G): H 9.334 9.334 8.582 0.752 RESID 908 (R): N 114.660 114.660 117.354 -2.694 RESID 908 (R): HA 5.377 5.377 5.303 0.074 RESID 908 (R): C 173.981 173.981 174.995 -1.014 RESID 908 (R): CA 54.277 54.277 54.199 0.078 RESID 908 (R): CB 34.589 34.589 33.662 0.927 RESID 908 (R): H 8.694 8.694 8.516 0.178 RESID 909 (I): N 124.579 124.579 121.827 2.752 RESID 909 (I): HA 4.919 4.919 4.596 0.323 RESID 909 (I): C 175.024 175.024 174.767 0.257 RESID 909 (I): CA 56.699 56.699 58.124 -1.425 RESID 909 (I): CB 35.387 35.387 37.492 -2.105 RESID 909 (I): H 7.757 7.757 8.304 -0.547 RESID 910 (P): HA 4.629 4.629 4.216 0.413 RESID 910 (P): C 176.353 176.353 177.402 -1.049 RESID 910 (P): CA 52.798 52.798 64.380 -11.582 RESID 910 (P): CB 30.408 30.408 32.002 -1.594 RESID 911 (G): N 118.118 118.118 110.080 8.038 RESID 911 (G): C 173.987 173.987 174.159 -0.172 RESID 911 (G): CA 45.332 45.332 45.319 0.013 RESID 911 (G): H 7.869 7.869 8.542 -0.673 RESID 912 (T): N 109.041 109.041 110.732 -1.691 RESID 912 (T): HA 4.469 4.469 3.855 0.614 RESID 912 (T): C 174.144 174.144 174.800 -0.656 RESID 912 (T): CA 60.194 60.194 63.093 -2.900 RESID 912 (T): CB 72.812 72.812 67.921 4.891 RESID 912 (T): H 7.743 7.743 7.986 -0.243 RESID 913 (S): N 126.292 126.292 116.448 9.844 RESID 913 (S): HA 4.671 4.671 4.260 0.411 RESID 913 (S): C 174.781 174.781 174.901 -0.120 RESID 913 (S): CA 57.411 57.411 61.302 -3.891 RESID 913 (S): CB 63.258 63.258 63.689 -0.431 RESID 913 (S): H 7.896 7.896 8.182 -0.286 RESID 914 (R): N 124.284 124.284 117.390 6.894 RESID 914 (R): HA 4.253 4.253 4.562 -0.309 RESID 914 (R): C 174.712 174.712 173.463 1.249 RESID 914 (R): CA 56.960 56.960 56.161 0.799 RESID 914 (R): CB 30.694 30.694 33.339 -2.645 RESID 914 (R): H 8.631 8.631 7.810 0.821 RESID 915 (Q): N 124.297 124.297 123.082 1.215 RESID 915 (Q): HA 5.381 5.381 5.288 0.093 RESID 915 (Q): C 174.377 174.377 174.107 0.270 RESID 915 (Q): CA 55.566 55.566 54.226 1.340 RESID 915 (Q): CB 31.006 31.006 32.963 -1.957 RESID 915 (Q): H 8.054 8.054 8.716 -0.662 RESID 916 (G): N 112.028 112.028 110.086 1.942 RESID 916 (G): C 172.185 172.185 171.502 0.683 RESID 916 (G): CA 45.247 45.247 45.307 -0.060 RESID 916 (G): H 8.818 8.818 8.869 -0.051 RESID 917 (I): N 113.634 113.634 115.241 -1.607 RESID 917 (I): HA 6.028 6.028 4.450 1.578 RESID 917 (I): C 176.584 176.584 173.263 3.321 RESID 917 (I): CA 59.979 59.979 58.216 1.763 RESID 917 (I): CB 41.225 41.225 40.908 0.317 RESID 917 (I): H 8.714 8.714 7.431 1.283 RESID 918 (F): N 115.806 115.806 117.513 -1.707 RESID 918 (F): C 170.959 170.959 172.606 -1.647 RESID 918 (F): CA 55.619 55.619 55.262 0.357 RESID 918 (F): CB 38.622 38.622 39.373 -0.751 RESID 918 (F): H 8.573 8.573 7.432 1.141 RESID 919 (P): HA 4.100 4.100 4.389 -0.289 RESID 919 (P): C 178.655 178.655 177.830 0.825 RESID 919 (P): CA 60.998 60.998 61.947 -0.949 RESID 919 (P): CB 31.210 31.210 31.841 -0.631 RESID 920 (I): N 123.677 123.677 123.005 0.672 RESID 920 (I): HA 3.691 3.691 3.782 -0.091 RESID 920 (I): C 176.798 176.798 177.777 -0.979 RESID 920 (I): CA 63.373 63.373 64.963 -1.590 RESID 920 (I): CB 38.851 38.851 37.490 1.361 RESID 920 (I): H 7.949 7.949 7.997 -0.048 RESID 921 (T): N 106.993 106.993 113.887 -6.894 RESID 921 (T): HA 4.294 4.294 4.136 0.158 RESID 921 (T): C 175.639 175.639 175.453 0.186 RESID 921 (T): CA 62.983 62.983 65.049 -2.066 RESID 921 (T): CB 69.104 69.104 68.454 0.650 RESID 921 (T): H 7.500 7.500 8.016 -0.516 RESID 922 (Y): N 118.600 118.600 119.879 -1.279 RESID 922 (Y): HA 4.640 4.640 4.859 -0.219 RESID 922 (Y): C 175.481 175.481 174.793 0.688 RESID 922 (Y): CA 59.448 59.448 57.503 1.945 RESID 922 (Y): CB 38.600 38.600 38.865 -0.265 RESID 922 (Y): H 7.836 7.836 7.794 0.042 RESID 923 (V): N 109.058 109.058 113.886 -4.828 RESID 923 (V): HA 4.959 4.959 4.690 0.269 RESID 923 (V): C 172.905 172.905 174.371 -1.466 RESID 923 (V): CA 58.490 58.490 58.793 -0.303 RESID 923 (V): CB 35.287 35.287 35.198 0.089 RESID 923 (V): H 7.701 7.701 7.623 0.078 RESID 924 (D): N 120.115 120.115 122.040 -1.925 RESID 924 (D): HA 4.934 4.934 4.837 0.097 RESID 924 (D): C 175.863 175.863 175.032 0.831 RESID 924 (D): CA 52.934 52.934 51.926 1.008 RESID 924 (D): CB 42.263 42.263 43.652 -1.389 RESID 924 (D): H 8.658 8.658 8.543 0.115 RESID 925 (V): N 125.090 125.090 120.130 4.960 RESID 925 (V): HA 3.679 3.679 4.266 -0.587 RESID 925 (V): C 175.620 175.620 174.809 0.811 RESID 925 (V): CA 64.215 64.215 60.408 3.807 RESID 925 (V): CB 31.721 31.721 32.645 -0.924 RESID 925 (V): H 8.911 8.911 8.386 0.525 RESID 926 (I): N 129.390 129.390 123.937 5.453 RESID 926 (I): HA 4.037 4.037 4.248 -0.211 RESID 926 (I): C 175.683 175.683 175.490 0.193 RESID 926 (I): CA 61.578 61.578 61.693 -0.115 RESID 926 (I): CB 38.547 38.547 39.698 -1.151 RESID 926 (I): H 8.519 8.519 8.335 0.184 RESID 927 (K): N 122.060 122.060 120.864 1.196 RESID 927 (K): HA 4.612 4.612 4.538 0.074 RESID 927 (K): C 175.204 175.204 174.554 0.650 RESID 927 (K): CA 55.597 55.597 55.536 0.061 RESID 927 (K): CB 35.633 35.633 34.753 0.880 RESID 927 (K): H 8.017 8.017 7.490 0.527 RESID 928 (R): N 126.441 126.441 124.462 1.979 RESID 928 (R): HA 4.427 4.427 4.505 -0.078 RESID 928 (R): C 173.959 173.959 174.565 -0.606 RESID 928 (R): CA 55.488 55.488 54.476 1.012 RESID 928 (R): CB 29.713 29.713 28.767 0.946 RESID 928 (R): H 8.729 8.729 8.500 0.229 RESID 929 (P): HA 4.513 4.513 4.182 0.331 RESID 929 (P): CA 62.718 62.718 63.238 -0.520 RESID 929 (P): CB 31.616 31.616 31.954 -0.338 N HA C CA CB H RESID 791 (S): 4.268 0.040 -0.811 -1.227 0.354 1.076 RESID 792 (G): -2.828 ----- -0.777 -0.208 ----- -0.178 RESID 793 (S): -0.408 0.151 0.046 -2.144 0.256 0.015 RESID 794 (E): 3.391 -0.327 1.600 0.693 -0.974 0.277 RESID 795 (M): 0.297 -0.937 0.655 0.549 -4.156 -0.326 RESID 796 (R): 2.007 -0.075 -0.444 -0.081 -0.701 -0.414 RESID 797 (P): ----- 0.246 0.541 -0.284 1.006 ----- RESID 798 (A): -4.284 -0.369 -1.892 1.193 1.290 -0.271 RESID 799 (R): -3.929 0.661 1.236 -0.895 0.665 0.183 RESID 800 (A): -1.584 -0.124 1.478 0.413 -0.976 0.427 RESID 801 (K): 1.897 -0.300 -1.021 -0.246 -0.016 0.970 RESID 802 (F): -3.825 0.074 -1.017 -2.526 0.933 -0.353 RESID 803 (D): -3.106 -0.329 0.782 1.018 -0.097 -0.358 RESID 804 (F): 1.657 0.216 -0.030 -0.725 -1.079 0.026 RESID 805 (K): 1.588 -0.168 -0.284 -0.058 -1.798 0.236 RESID 806 (A): 0.400 -0.058 0.554 -0.691 1.110 -0.885 RESID 807 (Q): 0.342 0.037 -0.354 -0.490 1.348 0.527 RESID 808 (T): 0.828 0.044 1.041 -0.380 0.379 0.299 RESID 809 (L): 0.331 0.068 -0.221 -0.057 0.062 -0.025 RESID 810 (K): -0.871 0.166 0.675 -0.848 0.303 -0.177 RESID 811 (E): 2.325 0.645 -0.986 -0.624 2.023 -0.118 RESID 812 (L): 4.308 ----- -2.740 -1.001 1.362 1.290 RESID 813 (P): ----- -0.270 1.109 0.080 -0.573 ----- RESID 814 (L): -3.733 -0.001 0.954 -0.673 0.072 -0.547 RESID 815 (Q): 2.428 0.127 0.241 -0.308 -1.016 0.379 RESID 816 (K): -2.603 -0.654 -0.401 0.502 0.291 -0.090 RESID 817 (G): 0.314 ----- 0.280 0.004 ----- -0.351 RESID 818 (D): 0.237 -0.283 -1.041 1.387 0.012 0.197 RESID 819 (I): -4.632 0.256 -0.081 -1.007 -0.573 -0.064 RESID 820 (V): 5.460 -0.354 -1.163 -0.989 -1.280 -0.144 RESID 821 (Y): -0.707 -0.458 -0.597 1.014 0.718 0.004 RESID 822 (I): -0.442 -0.348 0.792 -0.397 1.532 0.887 RESID 823 (Y): 1.311 0.369 0.483 -2.645 -2.449 0.449 RESID 824 (K): -2.092 -0.013 -0.122 0.166 0.381 0.312 RESID 825 (Q): 0.935 0.192 -0.230 -0.025 0.183 0.318 RESID 826 (I): 0.484 -0.079 -1.320 -0.965 -0.047 -0.287 RESID 827 (D): 2.562 -0.446 0.393 0.921 -3.181 0.356 RESID 828 (Q): -4.089 -0.056 0.077 0.101 -0.253 0.137 RESID 829 (N): 0.371 -0.197 0.789 0.549 2.398 0.881 RESID 830 (W): 1.978 0.040 -2.084 1.194 2.700 0.616 RESID 831 (Y): 6.577 -0.048 0.733 -0.259 1.213 0.166 RESID 832 (E): -2.744 -0.117 0.980 -0.014 -0.065 0.214 RESID 833 (G): 3.384 ----- -2.807 1.225 ----- 0.588 RESID 834 (E): -3.111 0.039 -0.435 -0.594 2.168 0.061 RESID 835 (H): -3.962 -0.346 -0.654 1.339 0.130 -0.723 RESID 836 (H): -0.884 0.047 0.287 -1.917 -0.710 -0.135 RESID 837 (G): 2.158 ----- -1.001 0.596 ----- 0.513 RESID 838 (R): 3.731 -0.190 -0.741 0.502 -1.343 -0.282 RESID 839 (V): 3.197 -0.331 1.964 -0.101 -1.259 -0.006 RESID 840 (G): 0.204 ----- 0.036 0.376 ----- 0.832 RESID 841 (I): -3.314 1.325 3.408 0.951 0.010 1.300 RESID 842 (F): -3.484 0.576 -0.922 -0.264 -3.432 0.523 RESID 843 (P): ----- -0.689 0.770 -0.965 -0.661 ----- RESID 844 (R): -3.928 -0.167 0.047 -1.952 -0.049 -0.846 RESID 845 (T): -6.203 -0.078 -0.073 -1.968 0.938 -0.713 RESID 846 (Y): -1.007 -0.212 0.184 -0.350 -1.120 -0.165 RESID 847 (I): 0.538 -0.053 -0.484 -0.854 -0.179 -0.441 RESID 848 (E): 1.386 -0.127 -0.428 -0.774 -0.083 0.062 RESID 849 (L): -0.283 0.032 0.187 0.599 0.308 0.006 RESID 850 (L): -0.086 0.564 0.072 -1.310 -0.711 -0.416 RESID 852 (P): ----- 0.086 -0.075 -0.150 -0.278 ----- RESID 853 (A): 1.233 0.016 0.524 0.182 1.931 0.152 RESID 854 (E): 0.005 0.028 -0.269 -0.056 -0.077 -0.166 RESID 855 (K): 3.614 -0.452 0.768 0.672 -0.623 0.071 RESID 856 (A): -0.743 -0.115 0.353 0.133 0.012 -0.285 RESID 857 (Q): -0.563 ----- 0.031 -0.056 1.709 -0.032 RESID 858 (P): ----- 0.053 0.557 -0.192 -0.119 ----- RESID 859 (K): -0.186 -0.314 -0.276 1.247 -1.514 0.148 RESID 860 (K): 0.384 -0.058 0.295 -0.739 0.258 -0.081 RESID 861 (L): 3.487 -0.217 0.103 -0.211 -0.784 -0.182 RESID 862 (T): 3.898 0.113 -0.337 0.932 0.609 -0.099 RESID 863 (P): ----- -0.103 0.360 0.003 -0.207 ----- RESID 864 (V): -0.241 -0.194 0.502 1.554 -0.352 0.144 RESID 865 (Q): 5.197 0.188 -0.332 -0.503 2.006 -0.153 RESID 866 (V): 10.460 -0.003 -0.435 0.137 0.454 0.583 RESID 867 (L): 5.623 -0.192 -0.174 1.397 2.172 0.364 RESID 868 (E): -4.602 0.199 -0.396 -2.195 1.601 -0.038 RESID 869 (Y): 3.775 0.266 -0.021 -2.028 -0.386 0.110 RESID 870 (G): -4.481 ----- 0.332 -0.418 ----- 0.031 RESID 871 (E): 4.168 -0.121 -0.721 1.244 0.486 1.385 RESID 872 (A): 4.261 0.138 -0.654 -1.051 1.667 0.022 RESID 873 (I): -1.796 -0.492 0.179 1.350 0.593 -0.263 RESID 874 (A): -1.458 0.090 1.351 0.418 2.240 0.279 RESID 875 (K): 2.760 0.045 -1.741 -1.122 0.717 0.640 RESID 876 (F): -2.743 0.264 -1.172 -2.186 2.266 -0.243 RESID 877 (N): -3.692 0.114 0.385 -0.087 -0.673 0.017 RESID 878 (F): 0.925 0.046 0.107 -1.319 -0.172 -0.501 RESID 879 (N): 2.671 -0.021 -0.786 -0.856 -0.171 -0.088 RESID 880 (G): 1.625 ----- -0.430 0.797 ----- 0.041 RESID 881 (D): 5.339 0.023 -0.226 0.727 1.131 0.362 RESID 882 (T): -4.503 0.038 -0.352 -0.882 1.810 -0.195 RESID 883 (Q): -2.417 0.040 -0.320 0.011 0.557 -0.080 RESID 884 (V): 1.264 0.165 1.100 -1.092 0.617 -0.657 RESID 885 (E): 2.751 0.101 0.220 0.410 -0.186 -0.069 RESID 886 (M): 1.202 -0.245 -2.416 -0.129 1.834 0.083 RESID 887 (S): -4.381 0.230 0.475 -0.278 0.783 -0.618 RESID 888 (F): -3.081 -0.400 1.835 0.229 -1.624 0.687 RESID 889 (R): 1.050 0.270 -0.558 -0.523 -0.906 1.390 RESID 890 (K): -3.896 -0.623 -1.065 -0.241 0.315 -0.368 RESID 891 (G): 0.311 ----- -0.405 -0.437 ----- 0.181 RESID 892 (E): -1.266 -0.235 -0.823 3.586 -0.281 -0.034 RESID 893 (R): -0.313 -0.131 -0.820 -0.504 -0.176 -0.476 RESID 894 (I): -4.456 -0.363 1.462 0.175 0.941 -0.558 RESID 895 (T): 3.129 -0.607 -0.143 1.790 -0.232 0.357 RESID 896 (L): -5.341 -0.043 -1.750 ----- ----- 0.304 RESID 897 (L): 0.342 -0.331 -0.617 0.020 -0.858 0.357 RESID 898 (R): -6.454 -0.162 0.017 -0.041 -0.241 -0.106 RESID 899 (Q): 4.847 -0.471 -0.890 1.063 -0.483 0.608 RESID 900 (V): 2.260 -0.171 -1.101 0.339 0.433 -0.088 RESID 901 (D): 2.886 -0.467 -0.999 0.349 -2.394 0.104 RESID 902 (E): -4.897 -0.332 -0.822 -0.157 -0.053 0.282 RESID 903 (N): -1.932 0.022 2.349 1.327 3.308 0.356 RESID 904 (W): 3.372 -0.050 0.319 0.658 -1.959 0.915 RESID 905 (Y): 4.389 -0.243 1.030 0.053 1.916 0.022 RESID 906 (E): -3.941 0.297 1.037 0.726 -0.720 0.285 RESID 907 (G): 2.734 ----- -2.390 0.984 ----- 0.752 RESID 908 (R): -2.694 0.074 -1.014 0.078 0.927 0.178 RESID 909 (I): 2.752 0.323 0.257 -1.425 -2.105 -0.547 RESID 910 (P): ----- 0.413 -1.049 -11.582 -1.594 ----- RESID 911 (G): 8.038 ----- -0.172 0.013 ----- -0.673 RESID 912 (T): -1.691 0.614 -0.656 -2.900 4.891 -0.243 RESID 913 (S): 9.844 0.411 -0.120 -3.891 -0.431 -0.286 RESID 914 (R): 6.894 -0.309 1.249 0.799 -2.645 0.821 RESID 915 (Q): 1.215 0.093 0.270 1.340 -1.957 -0.662 RESID 916 (G): 1.942 ----- 0.683 -0.060 ----- -0.051 RESID 917 (I): -1.607 1.578 3.321 1.763 0.317 1.283 RESID 918 (F): -1.707 ----- -1.647 0.357 -0.751 1.141 RESID 919 (P): ----- -0.289 0.825 -0.949 -0.631 ----- RESID 920 (I): 0.672 -0.091 -0.979 -1.590 1.361 -0.048 RESID 921 (T): -6.894 0.158 0.186 -2.066 0.650 -0.516 RESID 922 (Y): -1.279 -0.219 0.688 1.945 -0.265 0.042 RESID 923 (V): -4.828 0.269 -1.466 -0.303 0.089 0.078 RESID 924 (D): -1.925 0.097 0.831 1.008 -1.389 0.115 RESID 925 (V): 4.960 -0.587 0.811 3.807 -0.924 0.525 RESID 926 (I): 5.453 -0.211 0.193 -0.115 -1.151 0.184 RESID 927 (K): 1.196 0.074 0.650 0.061 0.880 0.527 RESID 928 (R): 1.979 -0.078 -0.606 1.012 0.946 0.229 RESID 929 (P): ----- 0.331 ----- -0.520 -0.338 ----- DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 129 Average Difference: -0.292 +/- 3.410 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 147 Average Difference: 0.030 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 137 Average Difference: 0.061 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 138 Average Difference: 0.171 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 127 Average Difference: -0.077 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 129 Average Difference: -0.105 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.081 0.315 RESID 790 (M): CA 55.378 55.378 56.989 -1.611 RESID 790 (M): CB 32.960 32.960 31.141 1.819 RESID 791 (S): N 118.373 118.373 115.703 2.670 RESID 791 (S): HA 4.362 4.362 4.191 0.171 RESID 791 (S): C 175.043 175.043 174.661 0.382 RESID 791 (S): CA 58.532 58.532 58.927 -0.395 RESID 791 (S): CB 63.749 63.749 63.135 0.614 RESID 791 (S): H 8.657 8.657 8.311 0.346 RESID 792 (G): N 111.254 111.254 107.930 3.324 RESID 792 (G): C 174.362 174.362 173.502 0.860 RESID 792 (G): CA 45.539 45.539 44.874 0.665 RESID 792 (G): H 8.560 8.560 8.525 0.035 RESID 793 (S): N 115.369 115.369 114.467 0.902 RESID 793 (S): HA 4.409 4.409 4.572 -0.163 RESID 793 (S): C 174.396 174.396 174.412 -0.016 RESID 793 (S): CA 58.485 58.485 58.463 0.022 RESID 793 (S): CB 63.845 63.845 64.480 -0.635 RESID 793 (S): H 8.102 8.102 8.629 -0.527 RESID 794 (E): N 122.660 122.660 122.934 -0.274 RESID 794 (E): HA 4.210 4.210 4.666 -0.456 RESID 794 (E): C 175.970 175.970 174.789 1.181 RESID 794 (E): CA 56.849 56.849 56.083 0.766 RESID 794 (E): CB 30.261 30.261 30.767 -0.506 RESID 794 (E): H 8.565 8.565 8.503 0.062 RESID 795 (M): N 119.544 119.544 123.445 -3.901 RESID 795 (M): HA 4.653 4.653 5.412 -0.759 RESID 795 (M): C 175.590 175.590 175.361 0.229 RESID 795 (M): CA 55.135 55.135 54.963 0.172 RESID 795 (M): CB 32.378 32.378 35.751 -3.373 RESID 795 (M): H 8.156 8.156 8.739 -0.583 RESID 796 (R): N 122.177 122.177 123.826 -1.649 RESID 796 (R): HA 4.911 4.911 5.130 -0.219 RESID 796 (R): C 173.378 173.378 173.861 -0.483 RESID 796 (R): CA 52.935 52.935 53.086 -0.151 RESID 796 (R): CB 32.172 32.172 33.477 -1.304 RESID 796 (R): H 8.358 8.358 8.639 -0.281 RESID 797 (P): HA 4.696 4.696 4.551 0.145 RESID 797 (P): C 175.805 175.805 175.552 0.253 RESID 797 (P): CA 62.157 62.157 62.254 -0.097 RESID 797 (P): CB 32.377 32.377 32.647 -0.270 RESID 798 (A): N 123.383 123.383 121.169 2.214 RESID 798 (A): HA 4.699 4.699 4.860 -0.161 RESID 798 (A): C 173.534 173.534 174.973 -1.439 RESID 798 (A): CA 50.823 50.823 51.038 -0.215 RESID 798 (A): CB 23.723 23.723 23.249 0.474 RESID 798 (A): H 8.820 8.820 8.063 0.757 RESID 799 (R): N 118.968 118.968 120.297 -1.329 RESID 799 (R): HA 5.341 5.341 5.089 0.252 RESID 799 (R): C 176.215 176.215 174.443 1.772 RESID 799 (R): CA 53.122 53.122 54.283 -1.161 RESID 799 (R): CB 34.439 34.439 34.656 -0.217 RESID 799 (R): H 8.803 8.803 8.579 0.224 RESID 800 (A): N 128.073 128.073 129.724 -1.651 RESID 800 (A): HA 4.537 4.537 4.534 0.003 RESID 800 (A): C 178.146 178.146 177.104 1.042 RESID 800 (A): CA 52.208 52.208 51.691 0.517 RESID 800 (A): CB 18.654 18.654 19.237 -0.583 RESID 800 (A): H 9.037 9.037 8.889 0.148 RESID 801 (K): N 127.334 127.334 125.798 1.536 RESID 801 (K): HA 3.758 3.758 3.741 0.017 RESID 801 (K): C 174.213 174.213 176.112 -1.899 RESID 801 (K): CA 57.344 57.344 58.843 -1.500 RESID 801 (K): CB 33.647 33.647 32.732 0.915 RESID 801 (K): H 9.291 9.291 8.525 0.766 RESID 802 (F): N 111.696 111.696 115.036 -3.340 RESID 802 (F): HA 4.741 4.741 4.584 0.157 RESID 802 (F): C 173.408 173.408 173.812 -0.404 RESID 802 (F): CA 53.369 53.369 56.476 -3.107 RESID 802 (F): CB 43.242 43.242 42.329 0.913 RESID 802 (F): H 7.069 7.069 7.544 -0.475 RESID 803 (D): N 117.498 117.498 121.693 -4.195 RESID 803 (D): HA 4.524 4.524 4.753 -0.229 RESID 803 (D): C 175.782 175.782 175.602 0.180 RESID 803 (D): CA 54.726 54.726 53.689 1.037 RESID 803 (D): CB 41.154 41.154 40.707 0.447 RESID 803 (D): H 8.339 8.339 8.531 -0.192 RESID 804 (F): N 123.264 123.264 126.391 -3.127 RESID 804 (F): HA 4.992 4.992 4.555 0.437 RESID 804 (F): C 173.750 173.750 174.740 -0.990 RESID 804 (F): CA 56.221 56.221 55.978 0.243 RESID 804 (F): CB 42.132 42.132 40.404 1.728 RESID 804 (F): H 9.223 9.223 7.572 1.651 RESID 805 (K): N 129.548 129.548 128.722 0.826 RESID 805 (K): HA 4.121 4.121 4.428 -0.307 RESID 805 (K): C 174.042 174.042 175.332 -1.290 RESID 805 (K): CA 54.368 54.368 55.124 -0.756 RESID 805 (K): CB 31.781 31.781 32.942 -1.161 RESID 805 (K): H 8.125 8.125 8.846 -0.721 RESID 806 (A): N 127.231 127.231 128.827 -1.596 RESID 806 (A): HA 3.882 3.882 3.748 0.134 RESID 806 (A): C 178.066 178.066 177.353 0.713 RESID 806 (A): CA 51.598 51.598 52.700 -1.102 RESID 806 (A): CB 20.505 20.505 19.272 1.233 RESID 806 (A): H 7.291 7.291 8.552 -1.261 RESID 807 (Q): N 121.482 121.482 121.367 0.115 RESID 807 (Q): HA 4.326 4.326 4.431 -0.105 RESID 807 (Q): C 175.927 175.927 176.128 -0.201 RESID 807 (Q): CA 56.206 56.206 56.420 -0.214 RESID 807 (Q): CB 30.942 30.942 29.836 1.106 RESID 807 (Q): H 9.375 9.375 9.049 0.326 RESID 808 (T): N 108.842 108.842 110.042 -1.200 RESID 808 (T): HA 4.661 4.661 4.628 0.033 RESID 808 (T): C 175.262 175.262 175.141 0.121 RESID 808 (T): CA 59.313 59.313 60.150 -0.837 RESID 808 (T): CB 71.810 71.810 71.740 0.070 RESID 808 (T): H 7.472 7.472 7.279 0.193 RESID 809 (L): N 119.518 119.518 118.968 0.550 RESID 809 (L): HA 4.200 4.200 4.140 0.060 RESID 809 (L): C 177.895 177.895 177.139 0.756 RESID 809 (L): CA 57.087 57.087 57.111 -0.024 RESID 809 (L): CB 41.901 41.901 41.608 0.293 RESID 809 (L): H 8.387 8.387 8.463 -0.076 RESID 810 (K): N 115.587 115.587 117.076 -1.489 RESID 810 (K): HA 4.230 4.230 4.063 0.167 RESID 810 (K): C 177.172 177.172 176.858 0.314 RESID 810 (K): CA 56.807 56.807 58.268 -1.461 RESID 810 (K): CB 33.059 33.059 32.524 0.535 RESID 810 (K): H 7.707 7.707 8.020 -0.313 RESID 811 (E): N 119.522 119.522 117.890 1.632 RESID 811 (E): HA 4.699 4.699 4.407 0.292 RESID 811 (E): C 174.240 174.240 175.144 -0.904 RESID 811 (E): CA 55.419 55.419 55.566 -0.147 RESID 811 (E): CB 32.354 32.354 30.735 1.619 RESID 811 (E): H 7.244 7.244 7.403 -0.159 RESID 812 (L): N 126.910 126.910 123.978 2.932 RESID 812 (L): C 172.269 172.269 175.383 -3.114 RESID 812 (L): CA 50.511 50.511 51.318 -0.807 RESID 812 (L): CB 45.092 45.092 42.393 2.699 RESID 812 (L): H 9.168 9.168 8.552 0.616 RESID 813 (P): HA 4.437 4.437 4.572 -0.135 RESID 813 (P): C 176.755 176.755 175.275 1.480 RESID 813 (P): CA 62.546 62.546 62.491 0.055 RESID 813 (P): CB 31.975 31.975 32.434 -0.459 RESID 814 (L): N 118.726 118.726 122.313 -3.587 RESID 814 (L): HA 4.646 4.646 4.400 0.246 RESID 814 (L): C 176.452 176.452 175.458 0.994 RESID 814 (L): CA 53.391 53.391 52.602 0.789 RESID 814 (L): CB 46.896 46.896 45.789 1.107 RESID 814 (L): H 8.532 8.532 7.958 0.574 RESID 815 (Q): N 123.473 123.473 119.584 3.889 RESID 815 (Q): HA 4.751 4.751 4.517 0.234 RESID 815 (Q): C 174.820 174.820 174.792 0.028 RESID 815 (Q): CA 53.336 53.336 53.838 -0.502 RESID 815 (Q): CB 31.094 31.094 32.315 -1.221 RESID 815 (Q): H 8.938 8.938 8.341 0.597 RESID 816 (K): N 122.982 122.982 127.862 -4.880 RESID 816 (K): HA 3.115 3.115 3.762 -0.647 RESID 816 (K): C 177.030 177.030 177.272 -0.242 RESID 816 (K): CA 58.676 58.676 58.017 0.659 RESID 816 (K): CB 32.242 32.242 31.833 0.409 RESID 816 (K): H 8.888 8.888 8.946 -0.058 RESID 817 (G): N 115.370 115.370 115.889 -0.519 RESID 817 (G): C 174.271 174.271 174.519 -0.248 RESID 817 (G): CA 44.661 44.661 44.552 0.109 RESID 817 (G): H 8.870 8.870 8.909 -0.039 RESID 818 (D): N 123.102 123.102 122.305 0.797 RESID 818 (D): HA 4.329 4.329 4.551 -0.222 RESID 818 (D): C 175.076 175.076 175.593 -0.517 RESID 818 (D): CA 55.595 55.595 54.710 0.885 RESID 818 (D): CB 41.538 41.538 41.633 -0.095 RESID 818 (D): H 8.468 8.468 8.052 0.416 RESID 819 (I): N 121.053 121.053 124.819 -3.766 RESID 819 (I): HA 4.820 4.820 4.585 0.235 RESID 819 (I): C 175.630 175.630 176.029 -0.399 RESID 819 (I): CA 58.602 58.602 59.866 -1.264 RESID 819 (I): CB 36.541 36.541 37.885 -1.344 RESID 819 (I): H 8.286 8.286 8.155 0.131 RESID 820 (V): N 124.554 124.554 119.701 4.853 RESID 820 (V): HA 4.679 4.679 4.666 0.013 RESID 820 (V): C 172.751 172.751 173.670 -0.919 RESID 820 (V): CA 57.861 57.861 58.987 -1.126 RESID 820 (V): CB 34.372 34.372 35.186 -0.814 RESID 820 (V): H 8.717 8.717 8.306 0.411 RESID 821 (Y): N 120.296 120.296 120.322 -0.026 RESID 821 (Y): HA 4.803 4.803 5.089 -0.286 RESID 821 (Y): C 175.760 175.760 176.064 -0.304 RESID 821 (Y): CA 56.838 56.838 56.802 0.036 RESID 821 (Y): CB 40.132 40.132 40.666 -0.534 RESID 821 (Y): H 8.360 8.360 7.913 0.447 RESID 822 (I): N 123.440 123.440 123.975 -0.535 RESID 822 (I): HA 3.865 3.865 4.630 -0.765 RESID 822 (I): C 176.541 176.541 176.093 0.448 RESID 822 (I): CA 62.327 62.327 61.505 0.822 RESID 822 (I): CB 39.429 39.429 38.593 0.836 RESID 822 (I): H 8.991 8.991 8.831 0.160 RESID 823 (Y): N 127.197 127.197 125.500 1.697 RESID 823 (Y): HA 5.068 5.068 5.335 -0.267 RESID 823 (Y): C 176.327 176.327 174.415 1.912 RESID 823 (Y): CA 56.331 56.331 55.852 0.479 RESID 823 (Y): CB 38.285 38.285 40.624 -2.339 RESID 823 (Y): H 9.699 9.699 8.218 1.481 RESID 824 (K): N 113.691 113.691 119.285 -5.594 RESID 824 (K): HA 4.664 4.664 4.312 0.352 RESID 824 (K): C 174.044 174.044 173.565 0.479 RESID 824 (K): CA 55.301 55.301 55.914 -0.613 RESID 824 (K): CB 35.104 35.104 34.805 0.299 RESID 824 (K): H 7.904 7.904 7.003 0.901 RESID 825 (Q): N 122.998 122.998 125.170 -2.172 RESID 825 (Q): HA 4.614 4.614 4.188 0.426 RESID 825 (Q): C 175.372 175.372 175.087 0.285 RESID 825 (Q): CA 55.970 55.970 55.322 0.648 RESID 825 (Q): CB 29.014 29.014 29.341 -0.327 RESID 825 (Q): H 9.091 9.091 8.656 0.435 RESID 826 (I): N 126.911 126.911 127.100 -0.189 RESID 826 (I): HA 3.950 3.950 4.065 -0.115 RESID 826 (I): C 175.447 175.447 176.433 -0.986 RESID 826 (I): CA 62.062 62.062 62.026 0.036 RESID 826 (I): CB 38.179 38.179 38.209 -0.030 RESID 826 (I): H 8.356 8.356 8.375 -0.019 RESID 827 (D): N 118.575 118.575 116.763 1.812 RESID 827 (D): HA 4.419 4.419 4.788 -0.369 RESID 827 (D): C 175.673 175.673 174.787 0.886 RESID 827 (D): CA 53.255 53.255 52.679 0.576 RESID 827 (D): CB 40.120 40.120 42.693 -2.573 RESID 827 (D): H 7.952 7.952 7.654 0.298 RESID 828 (Q): N 113.633 113.633 118.181 -4.548 RESID 828 (Q): HA 3.872 3.872 3.979 -0.107 RESID 828 (Q): C 175.745 175.745 176.699 -0.954 RESID 828 (Q): CA 58.261 58.261 59.451 -1.190 RESID 828 (Q): CB 28.498 28.498 28.968 -0.470 RESID 828 (Q): H 8.468 8.468 8.498 -0.030 RESID 829 (N): N 114.412 114.412 113.499 0.913 RESID 829 (N): HA 4.742 4.742 4.868 -0.126 RESID 829 (N): C 175.652 175.652 173.834 1.818 RESID 829 (N): CA 53.641 53.641 53.178 0.463 RESID 829 (N): CB 41.815 41.815 39.132 2.683 RESID 829 (N): H 8.799 8.799 8.454 0.345 RESID 830 (W): N 121.661 121.661 118.766 2.895 RESID 830 (W): HA 4.810 4.810 5.148 -0.338 RESID 830 (W): C 175.077 175.077 175.741 -0.664 RESID 830 (W): CA 57.290 57.290 56.835 0.455 RESID 830 (W): CB 32.570 32.570 31.321 1.249 RESID 830 (W): H 8.033 8.033 7.705 0.328 RESID 831 (Y): N 120.163 120.163 120.674 -0.511 RESID 831 (Y): HA 5.045 5.045 4.758 0.287 RESID 831 (Y): C 173.672 173.672 173.455 0.217 RESID 831 (Y): CA 56.372 56.372 57.386 -1.014 RESID 831 (Y): CB 42.726 42.726 43.108 -0.382 RESID 831 (Y): H 8.721 8.721 9.376 -0.655 RESID 832 (E): N 117.935 117.935 121.160 -3.225 RESID 832 (E): HA 4.937 4.937 5.118 -0.181 RESID 832 (E): C 176.121 176.121 174.886 1.235 RESID 832 (E): CA 54.404 54.404 53.989 0.415 RESID 832 (E): CB 33.955 33.955 33.962 -0.007 RESID 832 (E): H 8.696 8.696 8.218 0.478 RESID 833 (G): N 115.171 115.171 110.662 4.509 RESID 833 (G): C 168.962 168.962 172.108 -3.146 RESID 833 (G): CA 46.623 46.623 45.470 1.153 RESID 833 (G): H 9.063 9.063 8.106 0.957 RESID 834 (E): N 117.849 117.849 121.048 -3.199 RESID 834 (E): HA 5.689 5.689 5.546 0.143 RESID 834 (E): C 175.077 175.077 175.340 -0.263 RESID 834 (E): CA 53.966 53.966 54.522 -0.556 RESID 834 (E): CB 35.044 35.044 32.900 2.144 RESID 834 (E): H 8.708 8.708 8.605 0.103 RESID 835 (H): N 120.973 120.973 124.774 -3.801 RESID 835 (H): HA 4.834 4.834 5.185 -0.351 RESID 835 (H): C 174.509 174.509 174.905 -0.396 RESID 835 (H): CA 56.249 56.249 54.729 1.520 RESID 835 (H): CB 33.211 33.211 32.767 0.444 RESID 835 (H): H 8.799 8.799 9.486 -0.687 RESID 836 (H): N 125.728 125.728 123.598 2.130 RESID 836 (H): HA 4.166 4.166 4.043 0.123 RESID 836 (H): C 175.012 175.012 175.411 -0.399 RESID 836 (H): CA 55.689 55.689 56.255 -0.566 RESID 836 (H): CB 27.994 27.994 28.392 -0.398 RESID 836 (H): H 9.163 9.163 9.584 -0.421 RESID 837 (G): N 104.909 104.909 103.774 1.135 RESID 837 (G): C 173.235 173.235 173.932 -0.697 RESID 837 (G): CA 45.654 45.654 45.524 0.130 RESID 837 (G): H 9.070 9.070 9.114 -0.044 RESID 838 (R): N 122.925 122.925 119.779 3.146 RESID 838 (R): HA 4.593 4.593 4.735 -0.142 RESID 838 (R): C 173.682 173.682 174.623 -0.941 RESID 838 (R): CA 54.881 54.881 53.888 0.994 RESID 838 (R): CB 32.058 32.058 33.182 -1.124 RESID 838 (R): H 7.814 7.814 8.064 -0.250 RESID 839 (V): N 123.572 123.572 122.557 1.015 RESID 839 (V): HA 5.134 5.134 5.302 -0.168 RESID 839 (V): C 177.296 177.296 175.370 1.926 RESID 839 (V): CA 60.200 60.200 61.086 -0.885 RESID 839 (V): CB 33.994 33.994 34.511 -0.517 RESID 839 (V): H 8.360 8.360 8.671 -0.311 RESID 840 (G): N 114.006 114.006 113.874 0.132 RESID 840 (G): C 171.246 171.246 171.463 -0.217 RESID 840 (G): CA 45.896 45.896 44.092 1.804 RESID 840 (G): H 8.951 8.951 8.296 0.655 RESID 841 (I): N 112.496 112.496 115.185 -2.689 RESID 841 (I): HA 5.881 5.881 4.689 1.192 RESID 841 (I): C 176.120 176.120 173.646 2.474 RESID 841 (I): CA 59.367 59.367 58.492 0.875 RESID 841 (I): CB 40.917 40.917 41.114 -0.197 RESID 841 (I): H 8.434 8.434 7.613 0.821 RESID 842 (F): N 116.289 116.289 119.790 -3.501 RESID 842 (F): HA 4.971 4.971 5.407 -0.436 RESID 842 (F): C 171.777 171.777 172.876 -1.099 RESID 842 (F): CA 54.265 54.265 54.890 -0.625 RESID 842 (F): CB 37.515 37.515 40.636 -3.121 RESID 842 (F): H 8.408 8.408 8.685 -0.277 RESID 843 (P): HA 3.934 3.934 3.956 -0.022 RESID 843 (P): C 178.228 178.228 177.685 0.543 RESID 843 (P): CA 61.613 61.613 61.867 -0.254 RESID 843 (P): CB 31.395 31.395 31.909 -0.514 RESID 844 (R): N 122.291 122.291 124.039 -1.748 RESID 844 (R): HA 3.944 3.944 3.921 0.023 RESID 844 (R): C 178.171 178.171 176.370 1.801 RESID 844 (R): CA 58.618 58.618 58.423 0.195 RESID 844 (R): CB 30.297 30.297 30.089 0.208 RESID 844 (R): H 7.906 7.906 8.953 -1.047 RESID 845 (T): N 105.068 105.068 110.961 -5.893 RESID 845 (T): HA 4.159 4.159 4.307 -0.148 RESID 845 (T): C 175.363 175.363 174.802 0.561 RESID 845 (T): CA 63.035 63.035 64.179 -1.144 RESID 845 (T): CB 69.022 69.022 68.665 0.357 RESID 845 (T): H 7.907 7.907 7.729 0.178 RESID 846 (Y): N 118.977 118.977 120.761 -1.784 RESID 846 (Y): HA 4.535 4.535 4.641 -0.106 RESID 846 (Y): C 174.917 174.917 174.437 0.480 RESID 846 (Y): CA 58.751 58.751 59.328 -0.577 RESID 846 (Y): CB 38.055 38.055 40.136 -2.081 RESID 846 (Y): H 7.611 7.611 8.198 -0.587 RESID 847 (I): N 113.230 113.230 112.401 0.829 RESID 847 (I): HA 5.099 5.099 5.071 0.028 RESID 847 (I): C 174.141 174.141 173.696 0.445 RESID 847 (I): CA 57.454 57.454 58.369 -0.915 RESID 847 (I): CB 42.191 42.191 42.224 -0.032 RESID 847 (I): H 7.390 7.390 7.168 0.222 RESID 848 (E): N 121.909 121.909 119.665 2.244 RESID 848 (E): HA 4.548 4.548 4.542 0.006 RESID 848 (E): C 175.193 175.193 174.340 0.853 RESID 848 (E): CA 53.664 53.664 53.875 -0.211 RESID 848 (E): CB 32.624 32.624 33.965 -1.341 RESID 848 (E): H 8.786 8.786 8.521 0.265 RESID 849 (L): N 126.431 126.431 126.344 0.087 RESID 849 (L): HA 4.091 4.091 4.396 -0.305 RESID 849 (L): C 177.019 177.019 176.389 0.630 RESID 849 (L): CA 55.667 55.667 54.113 1.554 RESID 849 (L): CB 41.542 41.542 42.484 -0.942 RESID 849 (L): H 8.730 8.730 8.434 0.296 RESID 850 (L): N 123.942 123.942 126.169 -2.227 RESID 850 (L): HA 4.562 4.562 4.021 0.541 RESID 850 (L): C 174.453 174.453 174.480 -0.027 RESID 850 (L): CA 52.805 52.805 54.280 -1.475 RESID 850 (L): CB 40.963 40.963 41.468 -0.505 RESID 850 (L): H 7.846 7.846 7.984 -0.138 RESID 852 (P): HA 4.329 4.329 4.374 -0.045 RESID 852 (P): C 176.580 176.580 175.671 0.909 RESID 852 (P): CA 62.903 62.903 62.889 0.014 RESID 852 (P): CB 31.765 31.765 32.609 -0.845 RESID 853 (A): N 124.102 124.102 125.490 -1.388 RESID 853 (A): HA 4.240 4.240 4.628 -0.388 RESID 853 (A): C 177.767 177.767 176.826 0.941 RESID 853 (A): CA 52.258 52.258 51.216 1.042 RESID 853 (A): CB 19.516 19.516 20.765 -1.249 RESID 853 (A): H 8.354 8.354 8.204 0.150 RESID 854 (E): N 120.540 120.540 122.027 -1.487 RESID 854 (E): HA 4.203 4.203 4.436 -0.233 RESID 854 (E): C 176.402 176.402 177.008 -0.606 RESID 854 (E): CA 56.380 56.380 56.059 0.321 RESID 854 (E): CB 30.432 30.432 30.557 -0.125 RESID 854 (E): H 8.348 8.348 8.655 -0.307 RESID 855 (K): N 122.717 122.717 124.737 -2.020 RESID 855 (K): HA 4.215 4.215 4.457 -0.242 RESID 855 (K): C 176.078 176.078 176.915 -0.837 RESID 855 (K): CA 56.018 56.018 56.883 -0.865 RESID 855 (K): CB 33.187 33.187 32.667 0.520 RESID 855 (K): H 8.305 8.305 8.738 -0.433 RESID 856 (A): N 125.584 125.584 122.077 3.507 RESID 856 (A): HA 4.241 4.241 4.370 -0.129 RESID 856 (A): C 177.276 177.276 177.391 -0.115 RESID 856 (A): CA 52.046 52.046 52.280 -0.234 RESID 856 (A): CB 19.294 19.294 18.790 0.504 RESID 856 (A): H 8.219 8.219 7.764 0.455 RESID 857 (Q): N 121.223 121.223 119.976 1.247 RESID 857 (Q): C 173.964 173.964 174.541 -0.577 RESID 857 (Q): CA 53.490 53.490 54.138 -0.648 RESID 857 (Q): CB 29.040 29.040 28.252 0.788 RESID 857 (Q): H 8.333 8.333 7.908 0.425 RESID 858 (P): HA 4.338 4.338 4.326 0.012 RESID 858 (P): C 176.696 176.696 176.633 0.063 RESID 858 (P): CA 62.910 62.910 63.430 -0.520 RESID 858 (P): CB 32.075 32.075 32.167 -0.092 RESID 859 (K): N 121.891 121.891 124.965 -3.074 RESID 859 (K): HA 4.190 4.190 4.168 0.022 RESID 859 (K): C 176.382 176.382 176.959 -0.577 RESID 859 (K): CA 56.130 56.130 56.510 -0.380 RESID 859 (K): CB 33.070 33.070 33.163 -0.094 RESID 859 (K): H 8.355 8.355 8.419 -0.064 RESID 860 (K): N 123.002 123.002 123.835 -0.833 RESID 860 (K): HA 4.245 4.245 4.182 0.063 RESID 860 (K): C 176.131 176.131 177.071 -0.940 RESID 860 (K): CA 55.852 55.852 56.428 -0.576 RESID 860 (K): CB 33.148 33.148 32.912 0.236 RESID 860 (K): H 8.267 8.267 8.311 -0.044 RESID 861 (L): N 124.576 124.576 122.245 2.331 RESID 861 (L): HA 4.356 4.356 4.245 0.111 RESID 861 (L): C 177.069 177.069 176.894 0.175 RESID 861 (L): CA 54.795 54.795 56.604 -1.809 RESID 861 (L): CB 42.350 42.350 42.135 0.215 RESID 861 (L): H 8.316 8.316 8.315 0.001 RESID 862 (T): N 117.878 117.878 118.844 -0.966 RESID 862 (T): HA 4.729 4.729 4.635 0.094 RESID 862 (T): C 172.639 172.639 172.704 -0.065 RESID 862 (T): CA 59.644 59.644 59.682 -0.038 RESID 862 (T): CB 69.476 69.476 68.810 0.666 RESID 862 (T): H 8.162 8.162 7.879 0.283 RESID 863 (P): HA 4.368 4.368 4.627 -0.259 RESID 863 (P): C 176.753 176.753 175.572 1.181 RESID 863 (P): CA 63.192 63.192 62.889 0.303 RESID 863 (P): CB 32.058 32.058 32.358 -0.300 RESID 864 (V): N 120.359 120.359 119.744 0.615 RESID 864 (V): HA 3.985 3.985 4.533 -0.548 RESID 864 (V): C 175.964 175.964 174.718 1.246 RESID 864 (V): CA 62.342 62.342 60.567 1.775 RESID 864 (V): CB 32.521 32.521 33.727 -1.206 RESID 864 (V): H 8.102 8.102 8.340 -0.238 RESID 865 (Q): N 124.642 124.642 122.575 2.067 RESID 865 (Q): HA 4.286 4.286 4.542 -0.256 RESID 865 (Q): C 175.443 175.443 174.513 0.930 RESID 865 (Q): CA 55.595 55.595 55.193 0.402 RESID 865 (Q): CB 29.739 29.739 30.656 -0.917 RESID 865 (Q): H 8.333 8.333 8.291 0.042 RESID 866 (V): N 123.436 123.436 121.389 2.047 RESID 866 (V): HA 3.969 3.969 4.331 -0.362 RESID 866 (V): C 175.685 175.685 175.039 0.646 RESID 866 (V): CA 62.398 62.398 62.091 0.307 RESID 866 (V): CB 32.832 32.832 31.918 0.914 RESID 866 (V): H 8.189 8.189 8.402 -0.213 RESID 867 (L): N 127.515 127.515 129.156 -1.641 RESID 867 (L): HA 4.262 4.262 4.566 -0.304 RESID 867 (L): C 177.037 177.037 175.295 1.742 RESID 867 (L): CA 55.688 55.688 54.820 0.868 RESID 867 (L): CB 42.552 42.552 44.349 -1.797 RESID 867 (L): H 8.679 8.679 8.390 0.289 RESID 868 (E): N 120.794 120.794 124.983 -4.189 RESID 868 (E): HA 4.219 4.219 4.728 -0.509 RESID 868 (E): C 175.353 175.353 174.682 0.671 RESID 868 (E): CA 55.753 55.753 55.722 0.031 RESID 868 (E): CB 31.419 31.419 31.356 0.063 RESID 868 (E): H 8.272 8.272 8.487 -0.215 RESID 869 (Y): N 121.165 121.165 123.770 -2.605 RESID 869 (Y): HA 4.700 4.700 4.694 0.006 RESID 869 (Y): C 176.824 176.824 175.318 1.506 RESID 869 (Y): CA 56.809 56.809 57.644 -0.835 RESID 869 (Y): CB 38.650 38.650 39.614 -0.964 RESID 869 (Y): H 8.003 8.003 8.741 -0.738 RESID 870 (G): N 104.958 104.958 108.774 -3.816 RESID 870 (G): C 173.846 173.846 172.560 1.286 RESID 870 (G): CA 44.219 44.219 44.772 -0.553 RESID 870 (G): H 8.590 8.590 7.823 0.767 RESID 871 (E): N 122.341 122.341 119.189 3.152 RESID 871 (E): HA 5.222 5.222 5.326 -0.104 RESID 871 (E): C 173.827 173.827 174.253 -0.426 RESID 871 (E): CA 55.859 55.859 54.961 0.898 RESID 871 (E): CB 34.934 34.934 33.751 1.183 RESID 871 (E): H 9.246 9.246 8.211 1.035 RESID 872 (A): N 126.709 126.709 125.508 1.201 RESID 872 (A): HA 5.104 5.104 5.213 -0.109 RESID 872 (A): C 174.022 174.022 174.916 -0.894 RESID 872 (A): CA 50.135 50.135 50.227 -0.092 RESID 872 (A): CB 24.498 24.498 22.993 1.505 RESID 872 (A): H 9.266 9.266 9.106 0.160 RESID 873 (I): N 118.554 118.554 120.579 -2.025 RESID 873 (I): HA 4.614 4.614 4.826 -0.212 RESID 873 (I): C 176.132 176.132 175.682 0.450 RESID 873 (I): CA 58.788 58.788 57.600 1.188 RESID 873 (I): CB 40.630 40.630 39.887 0.743 RESID 873 (I): H 8.522 8.522 8.751 -0.229 RESID 874 (A): N 129.739 129.739 132.084 -2.345 RESID 874 (A): HA 4.037 4.037 4.189 -0.152 RESID 874 (A): C 178.259 178.259 177.657 0.602 RESID 874 (A): CA 53.337 53.337 52.655 0.682 RESID 874 (A): CB 21.278 21.278 18.832 2.446 RESID 874 (A): H 8.608 8.608 8.441 0.167 RESID 875 (K): N 127.308 127.308 125.680 1.628 RESID 875 (K): HA 4.024 4.024 3.850 0.174 RESID 875 (K): C 174.098 174.098 176.331 -2.233 RESID 875 (K): CA 57.099 57.099 58.517 -1.418 RESID 875 (K): CB 33.984 33.984 32.611 1.373 RESID 875 (K): H 9.298 9.298 8.654 0.644 RESID 876 (F): N 113.423 113.423 116.735 -3.312 RESID 876 (F): HA 4.911 4.911 4.614 0.297 RESID 876 (F): C 174.050 174.050 175.282 -1.232 RESID 876 (F): CA 53.845 53.845 56.667 -2.822 RESID 876 (F): CB 43.742 43.742 41.313 2.429 RESID 876 (F): H 7.328 7.328 7.527 -0.199 RESID 877 (N): N 116.437 116.437 120.778 -4.341 RESID 877 (N): HA 4.789 4.789 4.682 0.107 RESID 877 (N): C 174.454 174.454 174.308 0.146 RESID 877 (N): CA 53.535 53.535 54.045 -0.510 RESID 877 (N): CB 38.207 38.207 38.889 -0.682 RESID 877 (N): H 8.666 8.666 8.662 0.004 RESID 878 (F): N 123.179 123.179 127.089 -3.910 RESID 878 (F): HA 4.665 4.665 4.614 0.051 RESID 878 (F): C 173.027 173.027 172.946 0.081 RESID 878 (F): CA 56.104 56.104 56.562 -0.458 RESID 878 (F): CB 42.086 42.086 41.978 0.108 RESID 878 (F): H 8.433 8.433 8.943 -0.510 RESID 879 (N): N 127.113 127.113 125.166 1.947 RESID 879 (N): HA 4.562 4.562 4.673 -0.111 RESID 879 (N): C 173.174 173.174 174.170 -0.996 RESID 879 (N): CA 50.930 50.930 50.977 -0.047 RESID 879 (N): CB 39.387 39.387 40.037 -0.650 RESID 879 (N): H 8.000 8.000 7.682 0.318 RESID 880 (G): N 110.949 110.949 107.752 3.197 RESID 880 (G): C 173.383 173.383 174.418 -1.035 RESID 880 (G): CA 45.658 45.658 44.976 0.682 RESID 880 (G): H 7.997 7.997 8.202 -0.205 RESID 881 (D): N 122.408 122.408 121.406 1.002 RESID 881 (D): HA 4.633 4.633 4.865 -0.232 RESID 881 (D): C 176.286 176.286 176.078 0.208 RESID 881 (D): CA 55.196 55.196 54.588 0.608 RESID 881 (D): CB 43.140 43.140 41.556 1.584 RESID 881 (D): H 8.796 8.796 8.660 0.136 RESID 882 (T): N 108.354 108.354 111.069 -2.715 RESID 882 (T): HA 4.583 4.583 4.617 -0.034 RESID 882 (T): C 175.948 175.948 173.948 2.000 RESID 882 (T): CA 60.352 60.352 59.980 0.372 RESID 882 (T): CB 71.649 71.649 71.770 -0.121 RESID 882 (T): H 7.541 7.541 7.292 0.249 RESID 883 (Q): N 118.622 118.622 120.392 -1.770 RESID 883 (Q): HA 4.152 4.152 4.184 -0.032 RESID 883 (Q): C 176.478 176.478 177.636 -1.158 RESID 883 (Q): CA 58.196 58.196 59.154 -0.958 RESID 883 (Q): CB 28.669 28.669 28.768 -0.099 RESID 883 (Q): H 8.710 8.710 8.702 0.008 RESID 884 (V): N 111.473 111.473 111.756 -0.283 RESID 884 (V): HA 4.207 4.207 3.958 0.249 RESID 884 (V): C 176.430 176.430 176.000 0.430 RESID 884 (V): CA 62.293 62.293 63.255 -0.962 RESID 884 (V): CB 31.924 31.924 31.089 0.835 RESID 884 (V): H 7.260 7.260 7.976 -0.716 RESID 885 (E): N 121.794 121.794 120.367 1.427 RESID 885 (E): HA 4.908 4.908 4.759 0.149 RESID 885 (E): C 175.369 175.369 175.767 -0.398 RESID 885 (E): CA 55.310 55.310 54.963 0.347 RESID 885 (E): CB 31.789 31.789 30.091 1.698 RESID 885 (E): H 7.455 7.455 7.585 -0.130 RESID 886 (M): N 125.473 125.473 125.604 -0.131 RESID 886 (M): HA 4.534 4.534 4.723 -0.189 RESID 886 (M): C 172.841 172.841 175.111 -2.270 RESID 886 (M): CA 54.129 54.129 55.293 -1.164 RESID 886 (M): CB 35.157 35.157 33.803 1.354 RESID 886 (M): H 8.996 8.996 8.870 0.126 RESID 887 (S): N 118.425 118.425 120.593 -2.168 RESID 887 (S): HA 4.402 4.402 4.759 -0.357 RESID 887 (S): C 174.667 174.667 173.461 1.206 RESID 887 (S): CA 58.612 58.612 58.091 0.521 RESID 887 (S): CB 64.186 64.186 63.655 0.531 RESID 887 (S): H 7.888 7.888 8.390 -0.502 RESID 888 (F): N 116.363 116.363 124.076 -7.713 RESID 888 (F): HA 4.514 4.514 5.041 -0.527 RESID 888 (F): C 174.756 174.756 173.528 1.228 RESID 888 (F): CA 56.536 56.536 56.072 0.464 RESID 888 (F): CB 39.802 39.802 41.584 -1.782 RESID 888 (F): H 8.780 8.780 8.209 0.571 RESID 889 (R): N 121.944 121.944 120.375 1.569 RESID 889 (R): HA 4.972 4.972 4.825 0.147 RESID 889 (R): C 175.318 175.318 176.461 -1.143 RESID 889 (R): CA 53.298 53.298 54.157 -0.860 RESID 889 (R): CB 32.886 32.886 32.512 0.374 RESID 889 (R): H 10.187 10.187 8.741 1.446 RESID 890 (K): N 119.991 119.991 121.685 -1.694 RESID 890 (K): HA 3.248 3.248 3.896 -0.648 RESID 890 (K): C 176.504 176.504 177.849 -1.345 RESID 890 (K): CA 58.396 58.396 58.416 -0.020 RESID 890 (K): CB 32.829 32.829 32.099 0.730 RESID 890 (K): H 8.360 8.360 8.455 -0.095 RESID 891 (G): N 113.950 113.950 115.286 -1.336 RESID 891 (G): C 174.298 174.298 174.233 0.065 RESID 891 (G): CA 44.668 44.668 44.875 -0.207 RESID 891 (G): H 8.673 8.673 8.958 -0.285 RESID 892 (E): N 119.511 119.511 121.861 -2.350 RESID 892 (E): HA 4.116 4.116 4.300 -0.184 RESID 892 (E): C 174.618 174.618 176.249 -1.631 RESID 892 (E): CA 59.515 59.515 56.252 3.263 RESID 892 (E): CB 30.581 30.581 30.433 0.148 RESID 892 (E): H 7.856 7.856 7.897 -0.041 RESID 893 (R): N 122.979 122.979 123.207 -0.228 RESID 893 (R): HA 4.597 4.597 4.739 -0.142 RESID 893 (R): C 174.836 174.836 175.734 -0.898 RESID 893 (R): CA 55.528 55.528 56.247 -0.719 RESID 893 (R): CB 31.040 31.040 30.899 0.141 RESID 893 (R): H 8.120 8.120 8.597 -0.477 RESID 894 (I): N 122.659 122.659 125.158 -2.499 RESID 894 (I): HA 4.063 4.063 4.419 -0.356 RESID 894 (I): C 175.789 175.789 175.335 0.454 RESID 894 (I): CA 60.266 60.266 58.144 2.122 RESID 894 (I): CB 43.427 43.427 39.707 3.720 RESID 894 (I): H 8.586 8.586 9.067 -0.481 RESID 895 (T): N 124.709 124.709 122.386 2.323 RESID 895 (T): HA 4.441 4.441 4.641 -0.200 RESID 895 (T): C 174.124 174.124 174.228 -0.104 RESID 895 (T): CA 62.837 62.837 61.904 0.933 RESID 895 (T): CB 69.246 69.246 69.663 -0.417 RESID 895 (T): H 9.078 9.078 8.855 0.223 RESID 896 (L): N 122.648 122.648 128.333 -5.685 RESID 896 (L): HA 4.389 4.389 4.309 0.080 RESID 896 (L): C 174.836 174.836 176.013 -1.177 RESID 896 (L): H 8.583 8.583 8.755 -0.172 RESID 897 (L): N 124.502 124.502 124.970 -0.468 RESID 897 (L): HA 4.332 4.332 4.450 -0.118 RESID 897 (L): C 176.645 176.645 177.571 -0.926 RESID 897 (L): CA 56.226 56.226 56.082 0.144 RESID 897 (L): CB 42.331 42.331 43.209 -0.878 RESID 897 (L): H 8.984 8.984 8.488 0.496 RESID 898 (R): N 108.422 108.422 117.114 -8.692 RESID 898 (R): HA 4.442 4.442 4.618 -0.176 RESID 898 (R): C 173.645 173.645 174.029 -0.384 RESID 898 (R): CA 55.241 55.241 55.144 0.097 RESID 898 (R): CB 31.609 31.609 33.836 -2.227 RESID 898 (R): H 7.413 7.413 7.611 -0.198 RESID 899 (Q): N 124.503 124.503 123.456 1.047 RESID 899 (Q): HA 4.192 4.192 4.478 -0.286 RESID 899 (Q): C 175.142 175.142 175.552 -0.410 RESID 899 (Q): CA 56.296 56.296 55.274 1.022 RESID 899 (Q): CB 28.489 28.489 29.342 -0.853 RESID 899 (Q): H 9.301 9.301 8.732 0.569 RESID 900 (V): N 129.109 129.109 126.927 2.182 RESID 900 (V): HA 3.666 3.666 3.791 -0.125 RESID 900 (V): C 175.298 175.298 176.453 -1.155 RESID 900 (V): CA 64.773 64.773 64.621 0.152 RESID 900 (V): CB 32.821 32.821 32.125 0.696 RESID 900 (V): H 8.475 8.475 8.521 -0.046 RESID 901 (D): N 118.573 118.573 116.978 1.595 RESID 901 (D): HA 4.396 4.396 4.889 -0.493 RESID 901 (D): C 175.386 175.386 175.955 -0.569 RESID 901 (D): CA 53.300 53.300 54.331 -1.031 RESID 901 (D): CB 40.163 40.163 42.163 -2.000 RESID 901 (D): H 8.038 8.038 7.740 0.298 RESID 902 (E): N 114.492 114.492 118.524 -4.032 RESID 902 (E): HA 3.832 3.832 4.529 -0.697 RESID 902 (E): C 175.973 175.973 176.059 -0.086 RESID 902 (E): CA 59.095 59.095 57.326 1.769 RESID 902 (E): CB 29.507 29.507 31.341 -1.834 RESID 902 (E): H 8.784 8.784 8.428 0.356 RESID 903 (N): N 113.835 113.835 116.598 -2.763 RESID 903 (N): HA 4.864 4.864 4.778 0.086 RESID 903 (N): C 175.238 175.238 173.438 1.800 RESID 903 (N): CA 53.800 53.800 53.423 0.377 RESID 903 (N): CB 42.210 42.210 39.369 2.841 RESID 903 (N): H 8.763 8.763 8.293 0.470 RESID 904 (W): N 121.517 121.517 118.766 2.751 RESID 904 (W): HA 4.950 4.950 4.907 0.043 RESID 904 (W): C 175.223 175.223 174.794 0.429 RESID 904 (W): CA 57.179 57.179 56.596 0.583 RESID 904 (W): CB 31.286 31.286 32.567 -1.281 RESID 904 (W): H 8.141 8.141 7.620 0.521 RESID 905 (Y): N 121.365 121.365 116.570 4.795 RESID 905 (Y): HA 4.916 4.916 5.176 -0.260 RESID 905 (Y): C 173.702 173.702 172.674 1.028 RESID 905 (Y): CA 56.460 56.460 56.328 0.132 RESID 905 (Y): CB 43.401 43.401 41.310 2.091 RESID 905 (Y): H 8.550 8.550 8.454 0.096 RESID 906 (E): N 117.356 117.356 121.189 -3.833 RESID 906 (E): HA 4.885 4.885 4.593 0.292 RESID 906 (E): C 176.159 176.159 175.202 0.957 RESID 906 (E): CA 54.795 54.795 53.940 0.855 RESID 906 (E): CB 32.590 32.590 33.357 -0.767 RESID 906 (E): H 8.707 8.707 8.909 -0.202 RESID 907 (G): N 114.506 114.506 111.616 2.890 RESID 907 (G): C 169.408 169.408 171.780 -2.372 RESID 907 (G): CA 45.734 45.734 45.021 0.713 RESID 907 (G): H 9.334 9.334 8.399 0.935 RESID 908 (R): N 114.660 114.660 116.548 -1.888 RESID 908 (R): HA 5.377 5.377 5.314 0.063 RESID 908 (R): C 173.981 173.981 174.950 -0.969 RESID 908 (R): CA 54.277 54.277 54.310 -0.033 RESID 908 (R): CB 34.589 34.589 34.009 0.580 RESID 908 (R): H 8.694 8.694 8.392 0.302 RESID 909 (I): N 124.579 124.579 122.224 2.355 RESID 909 (I): HA 4.919 4.919 4.689 0.230 RESID 909 (I): C 175.024 175.024 174.968 0.056 RESID 909 (I): CA 56.699 56.699 58.661 -1.962 RESID 909 (I): CB 35.387 35.387 37.184 -1.797 RESID 909 (I): H 7.757 7.757 8.103 -0.346 RESID 910 (P): HA 4.629 4.629 4.269 0.360 RESID 910 (P): C 176.353 176.353 177.477 -1.124 RESID 910 (P): CA 52.798 52.798 64.374 -11.576 RESID 910 (P): CB 30.408 30.408 31.774 -1.367 RESID 911 (G): N 118.118 118.118 112.270 5.848 RESID 911 (G): C 173.987 173.987 173.966 0.021 RESID 911 (G): CA 45.332 45.332 45.035 0.297 RESID 911 (G): H 7.869 7.869 8.647 -0.778 RESID 912 (T): N 109.041 109.041 112.663 -3.622 RESID 912 (T): HA 4.469 4.469 4.030 0.439 RESID 912 (T): C 174.144 174.144 174.005 0.139 RESID 912 (T): CA 60.194 60.194 63.326 -3.132 RESID 912 (T): CB 72.812 72.812 67.272 5.540 RESID 912 (T): H 7.743 7.743 7.888 -0.145 RESID 913 (S): N 126.292 126.292 119.340 6.952 RESID 913 (S): HA 4.671 4.671 4.445 0.226 RESID 913 (S): C 174.781 174.781 173.608 1.173 RESID 913 (S): CA 57.411 57.411 59.035 -1.624 RESID 913 (S): CB 63.258 63.258 64.500 -1.242 RESID 913 (S): H 7.896 7.896 8.853 -0.957 RESID 914 (R): N 124.284 124.284 120.795 3.489 RESID 914 (R): HA 4.253 4.253 4.577 -0.324 RESID 914 (R): C 174.712 174.712 173.570 1.142 RESID 914 (R): CA 56.960 56.960 56.397 0.563 RESID 914 (R): CB 30.694 30.694 32.670 -1.976 RESID 914 (R): H 8.631 8.631 7.715 0.916 RESID 915 (Q): N 124.297 124.297 123.490 0.807 RESID 915 (Q): HA 5.381 5.381 5.400 -0.019 RESID 915 (Q): C 174.377 174.377 173.964 0.413 RESID 915 (Q): CA 55.566 55.566 54.480 1.086 RESID 915 (Q): CB 31.006 31.006 32.841 -1.835 RESID 915 (Q): H 8.054 8.054 8.666 -0.612 RESID 916 (G): N 112.028 112.028 109.572 2.456 RESID 916 (G): C 172.185 172.185 171.153 1.032 RESID 916 (G): CA 45.247 45.247 45.553 -0.306 RESID 916 (G): H 8.818 8.818 8.595 0.223 RESID 917 (I): N 113.634 113.634 115.421 -1.787 RESID 917 (I): HA 6.028 6.028 4.401 1.627 RESID 917 (I): C 176.584 176.584 173.290 3.294 RESID 917 (I): CA 59.979 59.979 58.222 1.757 RESID 917 (I): CB 41.225 41.225 40.205 1.020 RESID 917 (I): H 8.714 8.714 7.363 1.351 RESID 918 (F): N 115.806 115.806 119.320 -3.514 RESID 918 (F): C 170.959 170.959 172.807 -1.848 RESID 918 (F): CA 55.619 55.619 54.915 0.704 RESID 918 (F): CB 38.622 38.622 39.954 -1.332 RESID 918 (F): H 8.573 8.573 7.389 1.184 RESID 919 (P): HA 4.100 4.100 4.457 -0.357 RESID 919 (P): C 178.655 178.655 177.673 0.982 RESID 919 (P): CA 60.998 60.998 61.965 -0.967 RESID 919 (P): CB 31.210 31.210 31.819 -0.609 RESID 920 (I): N 123.677 123.677 123.872 -0.195 RESID 920 (I): HA 3.691 3.691 3.740 -0.050 RESID 920 (I): C 176.798 176.798 177.906 -1.108 RESID 920 (I): CA 63.373 63.373 65.035 -1.662 RESID 920 (I): CB 38.851 38.851 37.522 1.329 RESID 920 (I): H 7.949 7.949 8.002 -0.053 RESID 921 (T): N 106.993 106.993 113.163 -6.170 RESID 921 (T): HA 4.294 4.294 4.023 0.271 RESID 921 (T): C 175.639 175.639 176.116 -0.477 RESID 921 (T): CA 62.983 62.983 65.978 -2.995 RESID 921 (T): CB 69.104 69.104 68.785 0.319 RESID 921 (T): H 7.500 7.500 8.357 -0.857 RESID 922 (Y): N 118.600 118.600 119.486 -0.886 RESID 922 (Y): HA 4.640 4.640 4.922 -0.282 RESID 922 (Y): C 175.481 175.481 174.671 0.810 RESID 922 (Y): CA 59.448 59.448 58.279 1.169 RESID 922 (Y): CB 38.600 38.600 38.830 -0.230 RESID 922 (Y): H 7.836 7.836 7.796 0.040 RESID 923 (V): N 109.058 109.058 118.552 -9.494 RESID 923 (V): HA 4.959 4.959 4.663 0.296 RESID 923 (V): C 172.905 172.905 174.780 -1.875 RESID 923 (V): CA 58.490 58.490 59.757 -1.267 RESID 923 (V): CB 35.287 35.287 35.051 0.236 RESID 923 (V): H 7.701 7.701 7.911 -0.210 RESID 924 (D): N 120.115 120.115 124.735 -4.620 RESID 924 (D): HA 4.934 4.934 4.756 0.178 RESID 924 (D): C 175.863 175.863 175.251 0.612 RESID 924 (D): CA 52.934 52.934 51.742 1.192 RESID 924 (D): CB 42.263 42.263 42.430 -0.167 RESID 924 (D): H 8.658 8.658 8.962 -0.304 RESID 925 (V): N 125.090 125.090 126.007 -0.917 RESID 925 (V): HA 3.679 3.679 3.850 -0.171 RESID 925 (V): C 175.620 175.620 175.578 0.042 RESID 925 (V): CA 64.215 64.215 63.337 0.878 RESID 925 (V): CB 31.721 31.721 31.646 0.075 RESID 925 (V): H 8.911 8.911 8.645 0.267 RESID 926 (I): N 129.390 129.390 128.274 1.116 RESID 926 (I): HA 4.037 4.037 4.094 -0.057 RESID 926 (I): C 175.683 175.683 175.869 -0.186 RESID 926 (I): CA 61.578 61.578 61.624 -0.046 RESID 926 (I): CB 38.547 38.547 38.969 -0.422 RESID 926 (I): H 8.519 8.519 8.274 0.245 RESID 927 (K): N 122.060 122.060 120.380 1.680 RESID 927 (K): HA 4.612 4.612 4.500 0.112 RESID 927 (K): C 175.204 175.204 174.995 0.209 RESID 927 (K): CA 55.597 55.597 54.946 0.651 RESID 927 (K): CB 35.633 35.633 34.648 0.985 RESID 927 (K): H 8.017 8.017 7.430 0.587 RESID 928 (R): N 126.441 126.441 124.879 1.562 RESID 928 (R): HA 4.427 4.427 4.722 -0.295 RESID 928 (R): C 173.959 173.959 174.452 -0.493 RESID 928 (R): CA 55.488 55.488 53.366 2.122 RESID 928 (R): CB 29.713 29.713 30.379 -0.666 RESID 928 (R): H 8.729 8.729 8.629 0.100 RESID 929 (P): HA 4.513 4.513 4.450 0.063 RESID 929 (P): CA 62.718 62.718 62.965 -0.247 RESID 929 (P): CB 31.616 31.616 32.345 -0.729 N HA C CA CB H RESID 791 (S): 2.670 0.171 0.382 -0.395 0.614 0.346 RESID 792 (G): 3.324 ----- 0.860 0.665 ----- 0.035 RESID 793 (S): 0.902 -0.163 -0.016 0.022 -0.635 -0.527 RESID 794 (E): -0.274 -0.456 1.181 0.766 -0.506 0.062 RESID 795 (M): -3.901 -0.759 0.229 0.172 -3.373 -0.583 RESID 796 (R): -1.649 -0.219 -0.483 -0.151 -1.304 -0.281 RESID 797 (P): ----- 0.145 0.253 -0.097 -0.270 ----- RESID 798 (A): 2.214 -0.161 -1.439 -0.215 0.474 0.757 RESID 799 (R): -1.329 0.252 1.772 -1.161 -0.217 0.224 RESID 800 (A): -1.651 0.003 1.042 0.517 -0.583 0.148 RESID 801 (K): 1.536 0.017 -1.899 -1.500 0.915 0.766 RESID 802 (F): -3.340 0.157 -0.404 -3.107 0.913 -0.475 RESID 803 (D): -4.195 -0.229 0.180 1.037 0.447 -0.192 RESID 804 (F): -3.127 0.437 -0.990 0.243 1.728 1.651 RESID 805 (K): 0.826 -0.307 -1.290 -0.756 -1.161 -0.721 RESID 806 (A): -1.596 0.134 0.713 -1.102 1.233 -1.261 RESID 807 (Q): 0.115 -0.105 -0.201 -0.214 1.106 0.326 RESID 808 (T): -1.200 0.033 0.121 -0.837 0.070 0.193 RESID 809 (L): 0.550 0.060 0.756 -0.024 0.293 -0.076 RESID 810 (K): -1.489 0.167 0.314 -1.461 0.535 -0.313 RESID 811 (E): 1.632 0.292 -0.904 -0.147 1.619 -0.159 RESID 812 (L): 2.932 ----- -3.114 -0.807 2.699 0.616 RESID 813 (P): ----- -0.135 1.480 0.055 -0.459 ----- RESID 814 (L): -3.587 0.246 0.994 0.789 1.107 0.574 RESID 815 (Q): 3.889 0.234 0.028 -0.502 -1.221 0.597 RESID 816 (K): -4.880 -0.647 -0.242 0.659 0.409 -0.058 RESID 817 (G): -0.519 ----- -0.248 0.109 ----- -0.039 RESID 818 (D): 0.797 -0.222 -0.517 0.885 -0.095 0.416 RESID 819 (I): -3.766 0.235 -0.399 -1.264 -1.344 0.131 RESID 820 (V): 4.853 0.013 -0.919 -1.126 -0.814 0.411 RESID 821 (Y): -0.026 -0.286 -0.304 0.036 -0.534 0.447 RESID 822 (I): -0.535 -0.765 0.448 0.822 0.836 0.160 RESID 823 (Y): 1.697 -0.267 1.912 0.479 -2.339 1.481 RESID 824 (K): -5.594 0.352 0.479 -0.613 0.299 0.901 RESID 825 (Q): -2.172 0.426 0.285 0.648 -0.327 0.435 RESID 826 (I): -0.189 -0.115 -0.986 0.036 -0.030 -0.019 RESID 827 (D): 1.812 -0.369 0.886 0.576 -2.573 0.298 RESID 828 (Q): -4.548 -0.107 -0.954 -1.190 -0.470 -0.030 RESID 829 (N): 0.913 -0.126 1.818 0.463 2.683 0.345 RESID 830 (W): 2.895 -0.338 -0.664 0.455 1.249 0.328 RESID 831 (Y): -0.511 0.287 0.217 -1.014 -0.382 -0.655 RESID 832 (E): -3.225 -0.181 1.235 0.415 -0.007 0.478 RESID 833 (G): 4.509 ----- -3.146 1.153 ----- 0.957 RESID 834 (E): -3.199 0.143 -0.263 -0.556 2.144 0.103 RESID 835 (H): -3.801 -0.351 -0.396 1.520 0.444 -0.687 RESID 836 (H): 2.130 0.123 -0.399 -0.566 -0.398 -0.421 RESID 837 (G): 1.135 ----- -0.697 0.130 ----- -0.044 RESID 838 (R): 3.146 -0.142 -0.941 0.994 -1.124 -0.250 RESID 839 (V): 1.015 -0.168 1.926 -0.885 -0.517 -0.311 RESID 840 (G): 0.132 ----- -0.217 1.804 ----- 0.655 RESID 841 (I): -2.689 1.192 2.474 0.875 -0.197 0.821 RESID 842 (F): -3.501 -0.436 -1.099 -0.625 -3.121 -0.277 RESID 843 (P): ----- -0.022 0.543 -0.254 -0.514 ----- RESID 844 (R): -1.748 0.023 1.801 0.195 0.208 -1.047 RESID 845 (T): -5.893 -0.148 0.561 -1.144 0.357 0.178 RESID 846 (Y): -1.784 -0.106 0.480 -0.577 -2.081 -0.587 RESID 847 (I): 0.829 0.028 0.445 -0.915 -0.032 0.222 RESID 848 (E): 2.244 0.006 0.853 -0.211 -1.341 0.265 RESID 849 (L): 0.087 -0.305 0.630 1.554 -0.942 0.296 RESID 850 (L): -2.227 0.541 -0.027 -1.475 -0.505 -0.138 RESID 852 (P): ----- -0.045 0.909 0.014 -0.845 ----- RESID 853 (A): -1.388 -0.388 0.941 1.042 -1.249 0.150 RESID 854 (E): -1.487 -0.233 -0.606 0.321 -0.125 -0.307 RESID 855 (K): -2.020 -0.242 -0.837 -0.865 0.520 -0.433 RESID 856 (A): 3.507 -0.129 -0.115 -0.234 0.504 0.455 RESID 857 (Q): 1.247 ----- -0.577 -0.648 0.788 0.425 RESID 858 (P): ----- 0.012 0.063 -0.520 -0.092 ----- RESID 859 (K): -3.074 0.022 -0.577 -0.380 -0.094 -0.064 RESID 860 (K): -0.833 0.063 -0.940 -0.576 0.236 -0.044 RESID 861 (L): 2.331 0.111 0.175 -1.809 0.215 0.001 RESID 862 (T): -0.966 0.094 -0.065 -0.038 0.666 0.283 RESID 863 (P): ----- -0.259 1.181 0.303 -0.300 ----- RESID 864 (V): 0.615 -0.548 1.246 1.775 -1.206 -0.238 RESID 865 (Q): 2.067 -0.256 0.930 0.402 -0.917 0.042 RESID 866 (V): 2.047 -0.362 0.646 0.307 0.914 -0.213 RESID 867 (L): -1.641 -0.304 1.742 0.868 -1.797 0.289 RESID 868 (E): -4.189 -0.509 0.671 0.031 0.063 -0.215 RESID 869 (Y): -2.605 0.006 1.506 -0.835 -0.964 -0.738 RESID 870 (G): -3.816 ----- 1.286 -0.553 ----- 0.767 RESID 871 (E): 3.152 -0.104 -0.426 0.898 1.183 1.035 RESID 872 (A): 1.201 -0.109 -0.894 -0.092 1.505 0.160 RESID 873 (I): -2.025 -0.212 0.450 1.188 0.743 -0.229 RESID 874 (A): -2.345 -0.152 0.602 0.682 2.446 0.167 RESID 875 (K): 1.628 0.174 -2.233 -1.418 1.373 0.644 RESID 876 (F): -3.312 0.297 -1.232 -2.822 2.429 -0.199 RESID 877 (N): -4.341 0.107 0.146 -0.510 -0.682 0.004 RESID 878 (F): -3.910 0.051 0.081 -0.458 0.108 -0.510 RESID 879 (N): 1.947 -0.111 -0.996 -0.047 -0.650 0.318 RESID 880 (G): 3.197 ----- -1.035 0.682 ----- -0.205 RESID 881 (D): 1.002 -0.232 0.208 0.608 1.584 0.136 RESID 882 (T): -2.715 -0.034 2.000 0.372 -0.121 0.249 RESID 883 (Q): -1.770 -0.032 -1.158 -0.958 -0.099 0.008 RESID 884 (V): -0.283 0.249 0.430 -0.962 0.835 -0.716 RESID 885 (E): 1.427 0.149 -0.398 0.347 1.698 -0.130 RESID 886 (M): -0.131 -0.189 -2.270 -1.164 1.354 0.126 RESID 887 (S): -2.168 -0.357 1.206 0.521 0.531 -0.502 RESID 888 (F): -7.713 -0.527 1.228 0.464 -1.782 0.571 RESID 889 (R): 1.569 0.147 -1.143 -0.860 0.374 1.446 RESID 890 (K): -1.694 -0.648 -1.345 -0.020 0.730 -0.095 RESID 891 (G): -1.336 ----- 0.065 -0.207 ----- -0.285 RESID 892 (E): -2.350 -0.184 -1.631 3.263 0.148 -0.041 RESID 893 (R): -0.228 -0.142 -0.898 -0.719 0.141 -0.477 RESID 894 (I): -2.499 -0.356 0.454 2.122 3.720 -0.481 RESID 895 (T): 2.323 -0.200 -0.104 0.933 -0.417 0.223 RESID 896 (L): -5.685 0.080 -1.177 ----- ----- -0.172 RESID 897 (L): -0.468 -0.118 -0.926 0.144 -0.878 0.496 RESID 898 (R): -8.692 -0.176 -0.384 0.097 -2.227 -0.198 RESID 899 (Q): 1.047 -0.286 -0.410 1.022 -0.853 0.569 RESID 900 (V): 2.182 -0.125 -1.155 0.152 0.696 -0.046 RESID 901 (D): 1.595 -0.493 -0.569 -1.031 -2.000 0.298 RESID 902 (E): -4.032 -0.697 -0.086 1.769 -1.834 0.356 RESID 903 (N): -2.763 0.086 1.800 0.377 2.841 0.470 RESID 904 (W): 2.751 0.043 0.429 0.583 -1.281 0.521 RESID 905 (Y): 4.795 -0.260 1.028 0.132 2.091 0.096 RESID 906 (E): -3.833 0.292 0.957 0.855 -0.767 -0.202 RESID 907 (G): 2.890 ----- -2.372 0.713 ----- 0.935 RESID 908 (R): -1.888 0.063 -0.969 -0.033 0.580 0.302 RESID 909 (I): 2.355 0.230 0.056 -1.962 -1.797 -0.346 RESID 910 (P): ----- 0.360 -1.124 -11.576 -1.367 ----- RESID 911 (G): 5.848 ----- 0.021 0.297 ----- -0.778 RESID 912 (T): -3.622 0.439 0.139 -3.132 5.540 -0.145 RESID 913 (S): 6.952 0.226 1.173 -1.624 -1.242 -0.957 RESID 914 (R): 3.489 -0.324 1.142 0.563 -1.976 0.916 RESID 915 (Q): 0.807 -0.019 0.413 1.086 -1.835 -0.612 RESID 916 (G): 2.456 ----- 1.032 -0.306 ----- 0.223 RESID 917 (I): -1.787 1.627 3.294 1.757 1.020 1.351 RESID 918 (F): -3.514 ----- -1.848 0.704 -1.332 1.184 RESID 919 (P): ----- -0.357 0.982 -0.967 -0.609 ----- RESID 920 (I): -0.195 -0.050 -1.108 -1.662 1.329 -0.053 RESID 921 (T): -6.170 0.271 -0.477 -2.995 0.319 -0.857 RESID 922 (Y): -0.886 -0.282 0.810 1.169 -0.230 0.040 RESID 923 (V): -9.494 0.296 -1.875 -1.267 0.236 -0.210 RESID 924 (D): -4.620 0.178 0.612 1.192 -0.167 -0.304 RESID 925 (V): -0.917 -0.171 0.042 0.878 0.075 0.267 RESID 926 (I): 1.116 -0.057 -0.186 -0.046 -0.422 0.245 RESID 927 (K): 1.680 0.112 0.209 0.651 0.985 0.587 RESID 928 (R): 1.562 -0.295 -0.493 2.122 -0.666 0.100 RESID 929 (P): ----- 0.063 ----- -0.247 -0.729 ----- DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 129 Average Difference: 0.605 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 147 Average Difference: 0.058 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 137 Average Difference: -0.013 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 138 Average Difference: 0.135 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 127 Average Difference: -0.014 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 129 Average Difference: -0.092 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.816 -0.420 RESID 790 (M): CA 55.378 55.378 54.931 0.447 RESID 790 (M): CB 32.960 32.960 35.411 -2.451 RESID 791 (S): N 118.373 118.373 115.608 2.765 RESID 791 (S): HA 4.362 4.362 4.601 -0.239 RESID 791 (S): C 175.043 175.043 174.676 0.367 RESID 791 (S): CA 58.532 58.532 58.696 -0.164 RESID 791 (S): CB 63.749 63.749 65.451 -1.702 RESID 791 (S): H 8.657 8.657 8.542 0.115 RESID 792 (G): N 111.254 111.254 109.175 2.079 RESID 792 (G): C 174.362 174.362 174.194 0.168 RESID 792 (G): CA 45.539 45.539 44.814 0.725 RESID 792 (G): H 8.560 8.560 8.397 0.163 RESID 793 (S): N 115.369 115.369 115.650 -0.281 RESID 793 (S): HA 4.409 4.409 4.349 0.060 RESID 793 (S): C 174.396 174.396 174.118 0.278 RESID 793 (S): CA 58.485 58.485 58.619 -0.134 RESID 793 (S): CB 63.845 63.845 63.033 0.812 RESID 793 (S): H 8.102 8.102 8.266 -0.164 RESID 794 (E): N 122.660 122.660 121.475 1.185 RESID 794 (E): HA 4.210 4.210 4.282 -0.072 RESID 794 (E): C 175.970 175.970 175.585 0.385 RESID 794 (E): CA 56.849 56.849 57.114 -0.265 RESID 794 (E): CB 30.261 30.261 30.479 -0.218 RESID 794 (E): H 8.565 8.565 8.378 0.187 RESID 795 (M): N 119.544 119.544 121.355 -1.811 RESID 795 (M): HA 4.653 4.653 5.393 -0.740 RESID 795 (M): C 175.590 175.590 176.433 -0.843 RESID 795 (M): CA 55.135 55.135 54.187 0.948 RESID 795 (M): CB 32.378 32.378 35.654 -3.276 RESID 795 (M): H 8.156 8.156 8.421 -0.265 RESID 796 (R): N 122.177 122.177 120.029 2.148 RESID 796 (R): HA 4.911 4.911 5.072 -0.161 RESID 796 (R): C 173.378 173.378 174.009 -0.631 RESID 796 (R): CA 52.935 52.935 53.172 -0.237 RESID 796 (R): CB 32.172 32.172 32.557 -0.385 RESID 796 (R): H 8.358 8.358 8.646 -0.288 RESID 797 (P): HA 4.696 4.696 4.410 0.286 RESID 797 (P): C 175.805 175.805 175.699 0.106 RESID 797 (P): CA 62.157 62.157 62.616 -0.459 RESID 797 (P): CB 32.377 32.377 32.356 0.021 RESID 798 (A): N 123.383 123.383 121.104 2.279 RESID 798 (A): HA 4.699 4.699 4.910 -0.211 RESID 798 (A): C 173.534 173.534 174.711 -1.177 RESID 798 (A): CA 50.823 50.823 51.670 -0.847 RESID 798 (A): CB 23.723 23.723 22.737 0.986 RESID 798 (A): H 8.820 8.820 7.803 1.017 RESID 799 (R): N 118.968 118.968 121.381 -2.413 RESID 799 (R): HA 5.341 5.341 4.597 0.744 RESID 799 (R): C 176.215 176.215 174.477 1.738 RESID 799 (R): CA 53.122 53.122 54.597 -1.475 RESID 799 (R): CB 34.439 34.439 34.205 0.234 RESID 799 (R): H 8.803 8.803 8.214 0.589 RESID 800 (A): N 128.073 128.073 129.477 -1.404 RESID 800 (A): HA 4.537 4.537 4.587 -0.050 RESID 800 (A): C 178.146 178.146 176.083 2.063 RESID 800 (A): CA 52.208 52.208 51.730 0.478 RESID 800 (A): CB 18.654 18.654 19.601 -0.947 RESID 800 (A): H 9.037 9.037 8.260 0.777 RESID 801 (K): N 127.334 127.334 124.439 2.895 RESID 801 (K): HA 3.758 3.758 3.923 -0.165 RESID 801 (K): C 174.213 174.213 175.037 -0.824 RESID 801 (K): CA 57.344 57.344 56.570 0.774 RESID 801 (K): CB 33.647 33.647 33.108 0.540 RESID 801 (K): H 9.291 9.291 8.151 1.140 RESID 802 (F): N 111.696 111.696 117.683 -5.987 RESID 802 (F): HA 4.741 4.741 4.423 0.318 RESID 802 (F): C 173.408 173.408 174.839 -1.431 RESID 802 (F): CA 53.369 53.369 56.418 -3.049 RESID 802 (F): CB 43.242 43.242 41.668 1.574 RESID 802 (F): H 7.069 7.069 7.268 -0.199 RESID 803 (D): N 117.498 117.498 121.525 -4.027 RESID 803 (D): HA 4.524 4.524 4.477 0.047 RESID 803 (D): C 175.782 175.782 174.798 0.984 RESID 803 (D): CA 54.726 54.726 54.459 0.267 RESID 803 (D): CB 41.154 41.154 41.668 -0.514 RESID 803 (D): H 8.339 8.339 8.497 -0.158 RESID 804 (F): N 123.264 123.264 121.341 1.923 RESID 804 (F): HA 4.992 4.992 4.951 0.041 RESID 804 (F): C 173.750 173.750 174.166 -0.416 RESID 804 (F): CA 56.221 56.221 57.146 -0.925 RESID 804 (F): CB 42.132 42.132 43.090 -0.959 RESID 804 (F): H 9.223 9.223 9.116 0.107 RESID 805 (K): N 129.548 129.548 127.789 1.759 RESID 805 (K): HA 4.121 4.121 4.529 -0.408 RESID 805 (K): C 174.042 174.042 175.358 -1.316 RESID 805 (K): CA 54.368 54.368 54.994 -0.626 RESID 805 (K): CB 31.781 31.781 33.033 -1.252 RESID 805 (K): H 8.125 8.125 8.145 -0.019 RESID 806 (A): N 127.231 127.231 129.041 -1.810 RESID 806 (A): HA 3.882 3.882 4.716 -0.834 RESID 806 (A): C 178.066 178.066 177.839 0.227 RESID 806 (A): CA 51.598 51.598 53.034 -1.436 RESID 806 (A): CB 20.505 20.505 19.594 0.911 RESID 806 (A): H 7.291 7.291 8.737 -1.446 RESID 807 (Q): N 121.482 121.482 121.008 0.474 RESID 807 (Q): HA 4.326 4.326 4.475 -0.149 RESID 807 (Q): C 175.927 175.927 176.190 -0.263 RESID 807 (Q): CA 56.206 56.206 56.682 -0.476 RESID 807 (Q): CB 30.942 30.942 29.668 1.274 RESID 807 (Q): H 9.375 9.375 9.107 0.268 RESID 808 (T): N 108.842 108.842 109.725 -0.883 RESID 808 (T): HA 4.661 4.661 4.681 -0.020 RESID 808 (T): C 175.262 175.262 174.830 0.432 RESID 808 (T): CA 59.313 59.313 59.907 -0.595 RESID 808 (T): CB 71.810 71.810 71.877 -0.067 RESID 808 (T): H 7.472 7.472 7.421 0.051 RESID 809 (L): N 119.518 119.518 121.602 -2.084 RESID 809 (L): HA 4.200 4.200 4.154 0.046 RESID 809 (L): C 177.895 177.895 177.330 0.565 RESID 809 (L): CA 57.087 57.087 57.109 -0.022 RESID 809 (L): CB 41.901 41.901 41.592 0.309 RESID 809 (L): H 8.387 8.387 8.682 -0.295 RESID 810 (K): N 115.587 115.587 115.592 -0.005 RESID 810 (K): HA 4.230 4.230 4.054 0.176 RESID 810 (K): C 177.172 177.172 177.085 0.087 RESID 810 (K): CA 56.807 56.807 58.137 -1.330 RESID 810 (K): CB 33.059 33.059 32.555 0.504 RESID 810 (K): H 7.707 7.707 7.832 -0.125 RESID 811 (E): N 119.522 119.522 118.334 1.188 RESID 811 (E): HA 4.699 4.699 4.371 0.328 RESID 811 (E): C 174.240 174.240 175.226 -0.986 RESID 811 (E): CA 55.419 55.419 55.374 0.045 RESID 811 (E): CB 32.354 32.354 30.123 2.231 RESID 811 (E): H 7.244 7.244 7.511 -0.267 RESID 812 (L): N 126.910 126.910 126.373 0.537 RESID 812 (L): C 172.269 172.269 175.734 -3.465 RESID 812 (L): CA 50.511 50.511 51.331 -0.820 RESID 812 (L): CB 45.092 45.092 41.911 3.181 RESID 812 (L): H 9.168 9.168 8.291 0.877 RESID 813 (P): HA 4.437 4.437 4.943 -0.506 RESID 813 (P): C 176.755 176.755 175.645 1.110 RESID 813 (P): CA 62.546 62.546 62.679 -0.133 RESID 813 (P): CB 31.975 31.975 32.602 -0.628 RESID 814 (L): N 118.726 118.726 122.553 -3.827 RESID 814 (L): HA 4.646 4.646 4.398 0.248 RESID 814 (L): C 176.452 176.452 175.583 0.869 RESID 814 (L): CA 53.391 53.391 53.543 -0.152 RESID 814 (L): CB 46.896 46.896 46.753 0.143 RESID 814 (L): H 8.532 8.532 8.613 -0.081 RESID 815 (Q): N 123.473 123.473 120.743 2.730 RESID 815 (Q): HA 4.751 4.751 4.537 0.214 RESID 815 (Q): C 174.820 174.820 175.684 -0.864 RESID 815 (Q): CA 53.336 53.336 54.165 -0.829 RESID 815 (Q): CB 31.094 31.094 30.890 0.204 RESID 815 (Q): H 8.938 8.938 8.498 0.440 RESID 816 (K): N 122.982 122.982 124.318 -1.336 RESID 816 (K): HA 3.115 3.115 4.125 -1.010 RESID 816 (K): C 177.030 177.030 175.879 1.151 RESID 816 (K): CA 58.676 58.676 56.842 1.834 RESID 816 (K): CB 32.242 32.242 30.534 1.708 RESID 816 (K): H 8.888 8.888 8.935 -0.047 RESID 817 (G): N 115.370 115.370 107.258 8.112 RESID 817 (G): C 174.271 174.271 172.801 1.470 RESID 817 (G): CA 44.661 44.661 44.861 -0.200 RESID 817 (G): H 8.870 8.870 8.292 0.578 RESID 818 (D): N 123.102 123.102 121.719 1.383 RESID 818 (D): HA 4.329 4.329 4.817 -0.488 RESID 818 (D): C 175.076 175.076 175.897 -0.821 RESID 818 (D): CA 55.595 55.595 51.785 3.810 RESID 818 (D): CB 41.538 41.538 41.245 0.293 RESID 818 (D): H 8.468 8.468 7.824 0.644 RESID 819 (I): N 121.053 121.053 126.598 -5.545 RESID 819 (I): HA 4.820 4.820 4.240 0.580 RESID 819 (I): C 175.630 175.630 175.659 -0.029 RESID 819 (I): CA 58.602 58.602 60.737 -2.135 RESID 819 (I): CB 36.541 36.541 36.583 -0.042 RESID 819 (I): H 8.286 8.286 8.470 -0.184 RESID 820 (V): N 124.554 124.554 120.389 4.165 RESID 820 (V): HA 4.679 4.679 4.744 -0.065 RESID 820 (V): C 172.751 172.751 173.531 -0.780 RESID 820 (V): CA 57.861 57.861 58.375 -0.514 RESID 820 (V): CB 34.372 34.372 34.696 -0.324 RESID 820 (V): H 8.717 8.717 8.578 0.139 RESID 821 (Y): N 120.296 120.296 119.771 0.525 RESID 821 (Y): HA 4.803 4.803 4.897 -0.094 RESID 821 (Y): C 175.760 175.760 176.101 -0.341 RESID 821 (Y): CA 56.838 56.838 56.287 0.551 RESID 821 (Y): CB 40.132 40.132 39.672 0.460 RESID 821 (Y): H 8.360 8.360 8.129 0.231 RESID 822 (I): N 123.440 123.440 123.327 0.113 RESID 822 (I): HA 3.865 3.865 4.337 -0.472 RESID 822 (I): C 176.541 176.541 176.414 0.127 RESID 822 (I): CA 62.327 62.327 59.501 2.826 RESID 822 (I): CB 39.429 39.429 36.786 2.643 RESID 822 (I): H 8.991 8.991 8.691 0.300 RESID 823 (Y): N 127.197 127.197 126.067 1.130 RESID 823 (Y): HA 5.068 5.068 4.606 0.462 RESID 823 (Y): C 176.327 176.327 175.828 0.499 RESID 823 (Y): CA 56.331 56.331 59.389 -3.058 RESID 823 (Y): CB 38.285 38.285 40.251 -1.966 RESID 823 (Y): H 9.699 9.699 8.731 0.968 RESID 824 (K): N 113.691 113.691 114.733 -1.042 RESID 824 (K): HA 4.664 4.664 4.718 -0.054 RESID 824 (K): C 174.044 174.044 174.392 -0.348 RESID 824 (K): CA 55.301 55.301 55.445 -0.144 RESID 824 (K): CB 35.104 35.104 34.551 0.553 RESID 824 (K): H 7.904 7.904 7.479 0.425 RESID 825 (Q): N 122.998 122.998 120.992 2.006 RESID 825 (Q): HA 4.614 4.614 4.076 0.538 RESID 825 (Q): C 175.372 175.372 175.701 -0.329 RESID 825 (Q): CA 55.970 55.970 55.217 0.753 RESID 825 (Q): CB 29.014 29.014 29.119 -0.105 RESID 825 (Q): H 9.091 9.091 8.624 0.467 RESID 826 (I): N 126.911 126.911 126.658 0.253 RESID 826 (I): HA 3.950 3.950 3.868 0.082 RESID 826 (I): C 175.447 175.447 176.444 -0.997 RESID 826 (I): CA 62.062 62.062 62.993 -0.931 RESID 826 (I): CB 38.179 38.179 37.912 0.267 RESID 826 (I): H 8.356 8.356 8.312 0.044 RESID 827 (D): N 118.575 118.575 115.872 2.703 RESID 827 (D): HA 4.419 4.419 4.952 -0.533 RESID 827 (D): C 175.673 175.673 176.978 -1.305 RESID 827 (D): CA 53.255 53.255 52.732 0.523 RESID 827 (D): CB 40.120 40.120 42.444 -2.324 RESID 827 (D): H 7.952 7.952 7.666 0.286 RESID 828 (Q): N 113.633 113.633 118.425 -4.792 RESID 828 (Q): HA 3.872 3.872 4.008 -0.136 RESID 828 (Q): C 175.745 175.745 176.197 -0.452 RESID 828 (Q): CA 58.261 58.261 59.315 -1.054 RESID 828 (Q): CB 28.498 28.498 28.955 -0.457 RESID 828 (Q): H 8.468 8.468 8.695 -0.227 RESID 829 (N): N 114.412 114.412 114.298 0.114 RESID 829 (N): HA 4.742 4.742 4.947 -0.205 RESID 829 (N): C 175.652 175.652 173.620 2.032 RESID 829 (N): CA 53.641 53.641 52.273 1.368 RESID 829 (N): CB 41.815 41.815 39.078 2.737 RESID 829 (N): H 8.799 8.799 8.359 0.440 RESID 830 (W): N 121.661 121.661 118.998 2.663 RESID 830 (W): HA 4.810 4.810 5.067 -0.257 RESID 830 (W): C 175.077 175.077 174.861 0.216 RESID 830 (W): CA 57.290 57.290 56.771 0.519 RESID 830 (W): CB 32.570 32.570 33.036 -0.466 RESID 830 (W): H 8.033 8.033 7.629 0.404 RESID 831 (Y): N 120.163 120.163 119.722 0.441 RESID 831 (Y): HA 5.045 5.045 4.863 0.182 RESID 831 (Y): C 173.672 173.672 173.637 0.035 RESID 831 (Y): CA 56.372 56.372 57.302 -0.930 RESID 831 (Y): CB 42.726 42.726 43.610 -0.884 RESID 831 (Y): H 8.721 8.721 9.359 -0.638 RESID 832 (E): N 117.935 117.935 121.549 -3.614 RESID 832 (E): HA 4.937 4.937 5.146 -0.209 RESID 832 (E): C 176.121 176.121 175.003 1.118 RESID 832 (E): CA 54.404 54.404 54.390 0.014 RESID 832 (E): CB 33.955 33.955 33.799 0.156 RESID 832 (E): H 8.696 8.696 8.376 0.320 RESID 833 (G): N 115.171 115.171 112.158 3.013 RESID 833 (G): C 168.962 168.962 171.944 -2.982 RESID 833 (G): CA 46.623 46.623 45.211 1.412 RESID 833 (G): H 9.063 9.063 8.274 0.789 RESID 834 (E): N 117.849 117.849 120.521 -2.672 RESID 834 (E): HA 5.689 5.689 5.693 -0.004 RESID 834 (E): C 175.077 175.077 175.210 -0.133 RESID 834 (E): CA 53.966 53.966 54.205 -0.239 RESID 834 (E): CB 35.044 35.044 33.509 1.535 RESID 834 (E): H 8.708 8.708 8.559 0.149 RESID 835 (H): N 120.973 120.973 124.142 -3.169 RESID 835 (H): HA 4.834 4.834 5.182 -0.348 RESID 835 (H): C 174.509 174.509 174.728 -0.219 RESID 835 (H): CA 56.249 56.249 55.645 0.604 RESID 835 (H): CB 33.211 33.211 32.593 0.618 RESID 835 (H): H 8.799 8.799 9.379 -0.580 RESID 836 (H): N 125.728 125.728 127.094 -1.366 RESID 836 (H): HA 4.166 4.166 4.123 0.043 RESID 836 (H): C 175.012 175.012 174.589 0.423 RESID 836 (H): CA 55.689 55.689 56.780 -1.091 RESID 836 (H): CB 27.994 27.994 28.921 -0.927 RESID 836 (H): H 9.163 9.163 9.178 -0.015 RESID 837 (G): N 104.909 104.909 102.942 1.967 RESID 837 (G): C 173.235 173.235 174.120 -0.885 RESID 837 (G): CA 45.654 45.654 45.211 0.443 RESID 837 (G): H 9.070 9.070 8.469 0.601 RESID 838 (R): N 122.925 122.925 120.465 2.460 RESID 838 (R): HA 4.593 4.593 4.779 -0.186 RESID 838 (R): C 173.682 173.682 174.488 -0.806 RESID 838 (R): CA 54.881 54.881 54.887 -0.006 RESID 838 (R): CB 32.058 32.058 32.766 -0.708 RESID 838 (R): H 7.814 7.814 8.074 -0.260 RESID 839 (V): N 123.572 123.572 121.925 1.647 RESID 839 (V): HA 5.134 5.134 5.415 -0.281 RESID 839 (V): C 177.296 177.296 174.135 3.161 RESID 839 (V): CA 60.200 60.200 60.057 0.143 RESID 839 (V): CB 33.994 33.994 34.771 -0.777 RESID 839 (V): H 8.360 8.360 8.635 -0.275 RESID 840 (G): N 114.006 114.006 114.243 -0.237 RESID 840 (G): C 171.246 171.246 171.561 -0.315 RESID 840 (G): CA 45.896 45.896 44.277 1.619 RESID 840 (G): H 8.951 8.951 8.056 0.895 RESID 841 (I): N 112.496 112.496 115.487 -2.991 RESID 841 (I): HA 5.881 5.881 4.451 1.430 RESID 841 (I): C 176.120 176.120 172.591 3.529 RESID 841 (I): CA 59.367 59.367 59.064 0.303 RESID 841 (I): CB 40.917 40.917 41.741 -0.824 RESID 841 (I): H 8.434 8.434 7.560 0.874 RESID 842 (F): N 116.289 116.289 120.041 -3.752 RESID 842 (F): HA 4.971 4.971 4.748 0.223 RESID 842 (F): C 171.777 171.777 172.778 -1.001 RESID 842 (F): CA 54.265 54.265 54.841 -0.576 RESID 842 (F): CB 37.515 37.515 41.210 -3.695 RESID 842 (F): H 8.408 8.408 9.036 -0.627 RESID 843 (P): HA 3.934 3.934 3.773 0.161 RESID 843 (P): C 178.228 178.228 177.711 0.517 RESID 843 (P): CA 61.613 61.613 62.447 -0.834 RESID 843 (P): CB 31.395 31.395 31.773 -0.378 RESID 844 (R): N 122.291 122.291 124.870 -2.579 RESID 844 (R): HA 3.944 3.944 3.996 -0.052 RESID 844 (R): C 178.171 178.171 178.307 -0.136 RESID 844 (R): CA 58.618 58.618 60.327 -1.709 RESID 844 (R): CB 30.297 30.297 30.413 -0.116 RESID 844 (R): H 7.906 7.906 8.711 -0.805 RESID 845 (T): N 105.068 105.068 113.293 -8.225 RESID 845 (T): HA 4.159 4.159 4.191 -0.032 RESID 845 (T): C 175.363 175.363 175.372 -0.009 RESID 845 (T): CA 63.035 63.035 65.324 -2.289 RESID 845 (T): CB 69.022 69.022 68.607 0.415 RESID 845 (T): H 7.907 7.907 8.225 -0.318 RESID 846 (Y): N 118.977 118.977 118.392 0.585 RESID 846 (Y): HA 4.535 4.535 4.784 -0.249 RESID 846 (Y): C 174.917 174.917 174.669 0.248 RESID 846 (Y): CA 58.751 58.751 57.670 1.081 RESID 846 (Y): CB 38.055 38.055 39.194 -1.139 RESID 846 (Y): H 7.611 7.611 7.716 -0.105 RESID 847 (I): N 113.230 113.230 112.680 0.550 RESID 847 (I): HA 5.099 5.099 5.049 0.050 RESID 847 (I): C 174.141 174.141 174.489 -0.348 RESID 847 (I): CA 57.454 57.454 58.343 -0.889 RESID 847 (I): CB 42.191 42.191 42.605 -0.414 RESID 847 (I): H 7.390 7.390 7.435 -0.045 RESID 848 (E): N 121.909 121.909 120.348 1.561 RESID 848 (E): HA 4.548 4.548 4.602 -0.054 RESID 848 (E): C 175.193 175.193 174.966 0.227 RESID 848 (E): CA 53.664 53.664 54.600 -0.936 RESID 848 (E): CB 32.624 32.624 33.078 -0.454 RESID 848 (E): H 8.786 8.786 8.162 0.624 RESID 849 (L): N 126.431 126.431 127.241 -0.810 RESID 849 (L): HA 4.091 4.091 4.212 -0.121 RESID 849 (L): C 177.019 177.019 176.748 0.271 RESID 849 (L): CA 55.667 55.667 54.678 0.989 RESID 849 (L): CB 41.542 41.542 42.249 -0.707 RESID 849 (L): H 8.730 8.730 8.609 0.121 RESID 850 (L): N 123.942 123.942 125.656 -1.714 RESID 850 (L): HA 4.562 4.562 4.081 0.481 RESID 850 (L): C 174.453 174.453 174.196 0.257 RESID 850 (L): CA 52.805 52.805 54.177 -1.372 RESID 850 (L): CB 40.963 40.963 41.323 -0.360 RESID 850 (L): H 7.846 7.846 7.982 -0.136 RESID 852 (P): HA 4.329 4.329 4.344 -0.015 RESID 852 (P): C 176.580 176.580 176.559 0.021 RESID 852 (P): CA 62.903 62.903 62.580 0.323 RESID 852 (P): CB 31.765 31.765 32.195 -0.430 RESID 853 (A): N 124.102 124.102 123.477 0.625 RESID 853 (A): HA 4.240 4.240 4.212 0.028 RESID 853 (A): C 177.767 177.767 177.425 0.342 RESID 853 (A): CA 52.258 52.258 52.301 -0.043 RESID 853 (A): CB 19.516 19.516 19.450 0.066 RESID 853 (A): H 8.354 8.354 8.116 0.238 RESID 854 (E): N 120.540 120.540 120.819 -0.279 RESID 854 (E): HA 4.203 4.203 4.525 -0.322 RESID 854 (E): C 176.402 176.402 175.728 0.674 RESID 854 (E): CA 56.380 56.380 55.546 0.834 RESID 854 (E): CB 30.432 30.432 30.925 -0.494 RESID 854 (E): H 8.348 8.348 8.375 -0.027 RESID 855 (K): N 122.717 122.717 122.430 0.287 RESID 855 (K): HA 4.215 4.215 4.371 -0.156 RESID 855 (K): C 176.078 176.078 176.203 -0.125 RESID 855 (K): CA 56.018 56.018 55.953 0.065 RESID 855 (K): CB 33.187 33.187 33.071 0.116 RESID 855 (K): H 8.305 8.305 8.493 -0.188 RESID 856 (A): N 125.584 125.584 125.138 0.446 RESID 856 (A): HA 4.241 4.241 4.497 -0.256 RESID 856 (A): C 177.276 177.276 176.861 0.415 RESID 856 (A): CA 52.046 52.046 51.804 0.242 RESID 856 (A): CB 19.294 19.294 19.271 0.023 RESID 856 (A): H 8.219 8.219 8.334 -0.115 RESID 857 (Q): N 121.223 121.223 123.973 -2.750 RESID 857 (Q): C 173.964 173.964 173.916 0.048 RESID 857 (Q): CA 53.490 53.490 53.997 -0.507 RESID 857 (Q): CB 29.040 29.040 29.688 -0.648 RESID 857 (Q): H 8.333 8.333 8.684 -0.351 RESID 858 (P): HA 4.338 4.338 4.523 -0.185 RESID 858 (P): C 176.696 176.696 175.674 1.022 RESID 858 (P): CA 62.910 62.910 62.575 0.335 RESID 858 (P): CB 32.075 32.075 30.278 1.797 RESID 859 (K): N 121.891 121.891 124.127 -2.236 RESID 859 (K): HA 4.190 4.190 4.349 -0.159 RESID 859 (K): C 176.382 176.382 175.761 0.621 RESID 859 (K): CA 56.130 56.130 56.456 -0.327 RESID 859 (K): CB 33.070 33.070 32.709 0.361 RESID 859 (K): H 8.355 8.355 8.078 0.277 RESID 860 (K): N 123.002 123.002 123.277 -0.275 RESID 860 (K): HA 4.245 4.245 4.464 -0.219 RESID 860 (K): C 176.131 176.131 174.918 1.213 RESID 860 (K): CA 55.852 55.852 55.171 0.681 RESID 860 (K): CB 33.148 33.148 33.501 -0.353 RESID 860 (K): H 8.267 8.267 8.513 -0.246 RESID 861 (L): N 124.576 124.576 123.360 1.216 RESID 861 (L): HA 4.356 4.356 4.378 -0.022 RESID 861 (L): C 177.069 177.069 177.116 -0.047 RESID 861 (L): CA 54.795 54.795 54.688 0.107 RESID 861 (L): CB 42.350 42.350 41.157 1.193 RESID 861 (L): H 8.316 8.316 8.404 -0.088 RESID 862 (T): N 117.878 117.878 121.241 -3.363 RESID 862 (T): HA 4.729 4.729 4.417 0.312 RESID 862 (T): C 172.639 172.639 173.200 -0.561 RESID 862 (T): CA 59.644 59.644 60.742 -1.098 RESID 862 (T): CB 69.476 69.476 69.572 -0.096 RESID 862 (T): H 8.162 8.162 8.147 0.015 RESID 863 (P): HA 4.368 4.368 4.574 -0.206 RESID 863 (P): C 176.753 176.753 175.160 1.593 RESID 863 (P): CA 63.192 63.192 62.740 0.452 RESID 863 (P): CB 32.058 32.058 32.436 -0.378 RESID 864 (V): N 120.359 120.359 118.966 1.393 RESID 864 (V): HA 3.985 3.985 4.423 -0.438 RESID 864 (V): C 175.964 175.964 174.779 1.185 RESID 864 (V): CA 62.342 62.342 60.535 1.807 RESID 864 (V): CB 32.521 32.521 33.612 -1.091 RESID 864 (V): H 8.102 8.102 7.799 0.303 RESID 865 (Q): N 124.642 124.642 120.335 4.307 RESID 865 (Q): HA 4.286 4.286 4.731 -0.445 RESID 865 (Q): C 175.443 175.443 175.031 0.412 RESID 865 (Q): CA 55.595 55.595 55.230 0.365 RESID 865 (Q): CB 29.739 29.739 30.676 -0.937 RESID 865 (Q): H 8.333 8.333 8.242 0.091 RESID 866 (V): N 123.436 123.436 121.839 1.597 RESID 866 (V): HA 3.969 3.969 4.310 -0.341 RESID 866 (V): C 175.685 175.685 175.118 0.567 RESID 866 (V): CA 62.398 62.398 62.449 -0.051 RESID 866 (V): CB 32.832 32.832 32.198 0.634 RESID 866 (V): H 8.189 8.189 8.520 -0.331 RESID 867 (L): N 127.515 127.515 126.205 1.310 RESID 867 (L): HA 4.262 4.262 4.425 -0.163 RESID 867 (L): C 177.037 177.037 175.789 1.248 RESID 867 (L): CA 55.688 55.688 54.790 0.898 RESID 867 (L): CB 42.552 42.552 43.511 -0.960 RESID 867 (L): H 8.679 8.679 8.487 0.192 RESID 868 (E): N 120.794 120.794 118.855 1.939 RESID 868 (E): HA 4.219 4.219 4.420 -0.201 RESID 868 (E): C 175.353 175.353 175.007 0.346 RESID 868 (E): CA 55.753 55.753 55.753 0.000 RESID 868 (E): CB 31.419 31.419 31.258 0.161 RESID 868 (E): H 8.272 8.272 7.741 0.531 RESID 869 (Y): N 121.165 121.165 121.356 -0.191 RESID 869 (Y): HA 4.700 4.700 4.703 -0.003 RESID 869 (Y): C 176.824 176.824 175.587 1.237 RESID 869 (Y): CA 56.809 56.809 58.823 -2.014 RESID 869 (Y): CB 38.650 38.650 40.092 -1.442 RESID 869 (Y): H 8.003 8.003 9.011 -1.008 RESID 870 (G): N 104.958 104.958 102.776 2.182 RESID 870 (G): C 173.846 173.846 172.343 1.503 RESID 870 (G): CA 44.219 44.219 44.599 -0.380 RESID 870 (G): H 8.590 8.590 7.526 1.064 RESID 871 (E): N 122.341 122.341 118.682 3.659 RESID 871 (E): HA 5.222 5.222 5.359 -0.137 RESID 871 (E): C 173.827 173.827 174.614 -0.787 RESID 871 (E): CA 55.859 55.859 54.447 1.412 RESID 871 (E): CB 34.934 34.934 34.154 0.780 RESID 871 (E): H 9.246 9.246 8.012 1.234 RESID 872 (A): N 126.709 126.709 123.373 3.336 RESID 872 (A): HA 5.104 5.104 5.028 0.076 RESID 872 (A): C 174.022 174.022 174.759 -0.737 RESID 872 (A): CA 50.135 50.135 51.121 -0.986 RESID 872 (A): CB 24.498 24.498 22.829 1.669 RESID 872 (A): H 9.266 9.266 8.702 0.564 RESID 873 (I): N 118.554 118.554 120.761 -2.207 RESID 873 (I): HA 4.614 4.614 4.947 -0.333 RESID 873 (I): C 176.132 176.132 175.986 0.146 RESID 873 (I): CA 58.788 58.788 58.284 0.504 RESID 873 (I): CB 40.630 40.630 41.011 -0.381 RESID 873 (I): H 8.522 8.522 8.119 0.403 RESID 874 (A): N 129.739 129.739 130.724 -0.985 RESID 874 (A): HA 4.037 4.037 3.998 0.039 RESID 874 (A): C 178.259 178.259 177.194 1.065 RESID 874 (A): CA 53.337 53.337 53.132 0.205 RESID 874 (A): CB 21.278 21.278 18.988 2.290 RESID 874 (A): H 8.608 8.608 8.025 0.583 RESID 875 (K): N 127.308 127.308 126.140 1.168 RESID 875 (K): HA 4.024 4.024 4.245 -0.221 RESID 875 (K): C 174.098 174.098 176.659 -2.561 RESID 875 (K): CA 57.099 57.099 58.585 -1.486 RESID 875 (K): CB 33.984 33.984 33.834 0.150 RESID 875 (K): H 9.298 9.298 8.531 0.767 RESID 876 (F): N 113.423 113.423 115.540 -2.117 RESID 876 (F): HA 4.911 4.911 4.833 0.078 RESID 876 (F): C 174.050 174.050 173.084 0.966 RESID 876 (F): CA 53.845 53.845 55.500 -1.655 RESID 876 (F): CB 43.742 43.742 41.212 2.530 RESID 876 (F): H 7.328 7.328 7.887 -0.559 RESID 877 (N): N 116.437 116.437 119.798 -3.361 RESID 877 (N): HA 4.789 4.789 4.346 0.443 RESID 877 (N): C 174.454 174.454 172.997 1.457 RESID 877 (N): CA 53.535 53.535 54.249 -0.714 RESID 877 (N): CB 38.207 38.207 37.893 0.314 RESID 877 (N): H 8.666 8.666 8.177 0.489 RESID 878 (F): N 123.179 123.179 127.082 -3.903 RESID 878 (F): HA 4.665 4.665 4.077 0.588 RESID 878 (F): C 173.027 173.027 172.706 0.321 RESID 878 (F): CA 56.104 56.104 55.752 0.352 RESID 878 (F): CB 42.086 42.086 41.787 0.299 RESID 878 (F): H 8.433 8.433 7.981 0.452 RESID 879 (N): N 127.113 127.113 125.762 1.351 RESID 879 (N): HA 4.562 4.562 4.291 0.271 RESID 879 (N): C 173.174 173.174 174.604 -1.430 RESID 879 (N): CA 50.930 50.930 51.456 -0.526 RESID 879 (N): CB 39.387 39.387 39.551 -0.164 RESID 879 (N): H 8.000 8.000 8.061 -0.061 RESID 880 (G): N 110.949 110.949 112.627 -1.678 RESID 880 (G): C 173.383 173.383 174.237 -0.854 RESID 880 (G): CA 45.658 45.658 44.703 0.955 RESID 880 (G): H 7.997 7.997 8.389 -0.392 RESID 881 (D): N 122.408 122.408 121.569 0.839 RESID 881 (D): HA 4.633 4.633 4.705 -0.072 RESID 881 (D): C 176.286 176.286 176.753 -0.467 RESID 881 (D): CA 55.196 55.196 55.343 -0.147 RESID 881 (D): CB 43.140 43.140 41.527 1.613 RESID 881 (D): H 8.796 8.796 8.406 0.390 RESID 882 (T): N 108.354 108.354 110.313 -1.959 RESID 882 (T): HA 4.583 4.583 4.687 -0.104 RESID 882 (T): C 175.948 175.948 175.471 0.477 RESID 882 (T): CA 60.352 60.352 59.956 0.396 RESID 882 (T): CB 71.649 71.649 72.131 -0.482 RESID 882 (T): H 7.541 7.541 7.340 0.201 RESID 883 (Q): N 118.622 118.622 119.145 -0.523 RESID 883 (Q): HA 4.152 4.152 4.040 0.112 RESID 883 (Q): C 176.478 176.478 176.804 -0.326 RESID 883 (Q): CA 58.196 58.196 58.632 -0.436 RESID 883 (Q): CB 28.669 28.669 27.619 1.050 RESID 883 (Q): H 8.710 8.710 8.874 -0.164 RESID 884 (V): N 111.473 111.473 118.723 -7.250 RESID 884 (V): HA 4.207 4.207 3.884 0.323 RESID 884 (V): C 176.430 176.430 177.012 -0.582 RESID 884 (V): CA 62.293 62.293 63.914 -1.621 RESID 884 (V): CB 31.924 31.924 31.615 0.309 RESID 884 (V): H 7.260 7.260 8.072 -0.812 RESID 885 (E): N 121.794 121.794 117.749 4.045 RESID 885 (E): HA 4.908 4.908 4.886 0.022 RESID 885 (E): C 175.369 175.369 175.808 -0.439 RESID 885 (E): CA 55.310 55.310 56.426 -1.116 RESID 885 (E): CB 31.789 31.789 30.686 1.103 RESID 885 (E): H 7.455 7.455 7.639 -0.184 RESID 886 (M): N 125.473 125.473 124.144 1.329 RESID 886 (M): HA 4.534 4.534 4.736 -0.202 RESID 886 (M): C 172.841 172.841 175.117 -2.276 RESID 886 (M): CA 54.129 54.129 54.526 -0.397 RESID 886 (M): CB 35.157 35.157 34.529 0.628 RESID 886 (M): H 8.996 8.996 8.958 0.038 RESID 887 (S): N 118.425 118.425 120.644 -2.219 RESID 887 (S): HA 4.402 4.402 4.387 0.015 RESID 887 (S): C 174.667 174.667 173.473 1.194 RESID 887 (S): CA 58.612 58.612 57.860 0.752 RESID 887 (S): CB 64.186 64.186 63.871 0.315 RESID 887 (S): H 7.888 7.888 8.442 -0.554 RESID 888 (F): N 116.363 116.363 119.156 -2.793 RESID 888 (F): HA 4.514 4.514 4.924 -0.410 RESID 888 (F): C 174.756 174.756 173.008 1.748 RESID 888 (F): CA 56.536 56.536 56.110 0.426 RESID 888 (F): CB 39.802 39.802 40.534 -0.732 RESID 888 (F): H 8.780 8.780 8.251 0.529 RESID 889 (R): N 121.944 121.944 120.380 1.564 RESID 889 (R): HA 4.972 4.972 4.419 0.553 RESID 889 (R): C 175.318 175.318 176.643 -1.325 RESID 889 (R): CA 53.298 53.298 54.490 -1.192 RESID 889 (R): CB 32.886 32.886 32.516 0.370 RESID 889 (R): H 10.187 10.187 8.972 1.215 RESID 890 (K): N 119.991 119.991 125.035 -5.044 RESID 890 (K): HA 3.248 3.248 4.198 -0.950 RESID 890 (K): C 176.504 176.504 176.249 0.255 RESID 890 (K): CA 58.396 58.396 57.256 1.140 RESID 890 (K): CB 32.829 32.829 30.415 2.414 RESID 890 (K): H 8.360 8.360 8.796 -0.436 RESID 891 (G): N 113.950 113.950 109.007 4.943 RESID 891 (G): C 174.298 174.298 173.955 0.343 RESID 891 (G): CA 44.668 44.668 45.280 -0.612 RESID 891 (G): H 8.673 8.673 8.608 0.065 RESID 892 (E): N 119.511 119.511 121.282 -1.771 RESID 892 (E): HA 4.116 4.116 4.463 -0.347 RESID 892 (E): C 174.618 174.618 175.214 -0.596 RESID 892 (E): CA 59.515 59.515 55.559 3.956 RESID 892 (E): CB 30.581 30.581 31.436 -0.855 RESID 892 (E): H 7.856 7.856 7.841 0.015 RESID 893 (R): N 122.979 122.979 123.491 -0.512 RESID 893 (R): HA 4.597 4.597 4.897 -0.300 RESID 893 (R): C 174.836 174.836 175.556 -0.720 RESID 893 (R): CA 55.528 55.528 55.726 -0.198 RESID 893 (R): CB 31.040 31.040 31.363 -0.322 RESID 893 (R): H 8.120 8.120 8.577 -0.457 RESID 894 (I): N 122.659 122.659 126.915 -4.256 RESID 894 (I): HA 4.063 4.063 4.318 -0.255 RESID 894 (I): C 175.789 175.789 174.500 1.289 RESID 894 (I): CA 60.266 60.266 60.170 0.096 RESID 894 (I): CB 43.427 43.427 41.555 1.872 RESID 894 (I): H 8.586 8.586 9.037 -0.451 RESID 895 (T): N 124.709 124.709 121.208 3.501 RESID 895 (T): HA 4.441 4.441 4.876 -0.435 RESID 895 (T): C 174.124 174.124 174.153 -0.029 RESID 895 (T): CA 62.837 62.837 61.584 1.253 RESID 895 (T): CB 69.246 69.246 69.726 -0.480 RESID 895 (T): H 9.078 9.078 8.574 0.504 RESID 896 (L): N 122.648 122.648 127.923 -5.275 RESID 896 (L): HA 4.389 4.389 4.340 0.049 RESID 896 (L): C 174.836 174.836 176.195 -1.359 RESID 896 (L): H 8.583 8.583 8.163 0.420 RESID 897 (L): N 124.502 124.502 124.694 -0.192 RESID 897 (L): HA 4.332 4.332 4.506 -0.174 RESID 897 (L): C 176.645 176.645 177.153 -0.508 RESID 897 (L): CA 56.226 56.226 55.780 0.446 RESID 897 (L): CB 42.331 42.331 43.560 -1.229 RESID 897 (L): H 8.984 8.984 8.601 0.383 RESID 898 (R): N 108.422 108.422 116.786 -8.364 RESID 898 (R): HA 4.442 4.442 4.665 -0.223 RESID 898 (R): C 173.645 173.645 173.806 -0.161 RESID 898 (R): CA 55.241 55.241 55.354 -0.113 RESID 898 (R): CB 31.609 31.609 33.642 -2.034 RESID 898 (R): H 7.413 7.413 7.705 -0.292 RESID 899 (Q): N 124.503 124.503 124.089 0.414 RESID 899 (Q): HA 4.192 4.192 3.904 0.288 RESID 899 (Q): C 175.142 175.142 175.530 -0.388 RESID 899 (Q): CA 56.296 56.296 55.143 1.153 RESID 899 (Q): CB 28.489 28.489 28.944 -0.455 RESID 899 (Q): H 9.301 9.301 8.771 0.530 RESID 900 (V): N 129.109 129.109 126.384 2.725 RESID 900 (V): HA 3.666 3.666 3.800 -0.134 RESID 900 (V): C 175.298 175.298 176.472 -1.174 RESID 900 (V): CA 64.773 64.773 64.559 0.214 RESID 900 (V): CB 32.821 32.821 32.103 0.718 RESID 900 (V): H 8.475 8.475 8.529 -0.054 RESID 901 (D): N 118.573 118.573 114.912 3.661 RESID 901 (D): HA 4.396 4.396 4.781 -0.385 RESID 901 (D): C 175.386 175.386 176.443 -1.057 RESID 901 (D): CA 53.300 53.300 52.824 0.476 RESID 901 (D): CB 40.163 40.163 42.543 -2.380 RESID 901 (D): H 8.038 8.038 7.660 0.378 RESID 902 (E): N 114.492 114.492 120.243 -5.751 RESID 902 (E): HA 3.832 3.832 4.095 -0.263 RESID 902 (E): C 175.973 175.973 176.203 -0.230 RESID 902 (E): CA 59.095 59.095 59.040 0.055 RESID 902 (E): CB 29.507 29.507 29.554 -0.047 RESID 902 (E): H 8.784 8.784 8.589 0.195 RESID 903 (N): N 113.835 113.835 115.676 -1.841 RESID 903 (N): HA 4.864 4.864 4.839 0.025 RESID 903 (N): C 175.238 175.238 173.251 1.987 RESID 903 (N): CA 53.800 53.800 52.708 1.092 RESID 903 (N): CB 42.210 42.210 38.672 3.538 RESID 903 (N): H 8.763 8.763 8.383 0.380 RESID 904 (W): N 121.517 121.517 118.970 2.547 RESID 904 (W): HA 4.950 4.950 5.038 -0.088 RESID 904 (W): C 175.223 175.223 174.758 0.465 RESID 904 (W): CA 57.179 57.179 56.952 0.227 RESID 904 (W): CB 31.286 31.286 33.594 -2.308 RESID 904 (W): H 8.141 8.141 7.772 0.369 RESID 905 (Y): N 121.365 121.365 120.341 1.024 RESID 905 (Y): HA 4.916 4.916 4.801 0.115 RESID 905 (Y): C 173.702 173.702 173.378 0.324 RESID 905 (Y): CA 56.460 56.460 57.390 -0.930 RESID 905 (Y): CB 43.401 43.401 43.538 -0.137 RESID 905 (Y): H 8.550 8.550 8.574 -0.024 RESID 906 (E): N 117.356 117.356 124.059 -6.703 RESID 906 (E): HA 4.885 4.885 4.824 0.061 RESID 906 (E): C 176.159 176.159 174.969 1.190 RESID 906 (E): CA 54.795 54.795 54.462 0.333 RESID 906 (E): CB 32.590 32.590 33.173 -0.583 RESID 906 (E): H 8.707 8.707 8.932 -0.225 RESID 907 (G): N 114.506 114.506 112.019 2.487 RESID 907 (G): C 169.408 169.408 171.739 -2.331 RESID 907 (G): CA 45.734 45.734 45.369 0.365 RESID 907 (G): H 9.334 9.334 8.597 0.737 RESID 908 (R): N 114.660 114.660 117.163 -2.503 RESID 908 (R): HA 5.377 5.377 5.345 0.032 RESID 908 (R): C 173.981 173.981 174.968 -0.987 RESID 908 (R): CA 54.277 54.277 54.489 -0.212 RESID 908 (R): CB 34.589 34.589 34.049 0.540 RESID 908 (R): H 8.694 8.694 8.511 0.183 RESID 909 (I): N 124.579 124.579 122.247 2.332 RESID 909 (I): HA 4.919 4.919 4.510 0.409 RESID 909 (I): C 175.024 175.024 174.912 0.112 RESID 909 (I): CA 56.699 56.699 59.552 -2.853 RESID 909 (I): CB 35.387 35.387 38.229 -2.842 RESID 909 (I): H 7.757 7.757 8.194 -0.437 RESID 910 (P): HA 4.629 4.629 4.309 0.320 RESID 910 (P): C 176.353 176.353 177.845 -1.492 RESID 910 (P): CA 52.798 52.798 64.004 -11.206 RESID 910 (P): CB 30.408 30.408 31.733 -1.325 RESID 911 (G): N 118.118 118.118 110.945 7.173 RESID 911 (G): C 173.987 173.987 174.555 -0.568 RESID 911 (G): CA 45.332 45.332 45.090 0.242 RESID 911 (G): H 7.869 7.869 8.778 -0.909 RESID 912 (T): N 109.041 109.041 110.941 -1.900 RESID 912 (T): HA 4.469 4.469 3.843 0.626 RESID 912 (T): C 174.144 174.144 174.187 -0.043 RESID 912 (T): CA 60.194 60.194 62.875 -2.681 RESID 912 (T): CB 72.812 72.812 67.542 5.270 RESID 912 (T): H 7.743 7.743 8.120 -0.377 RESID 913 (S): N 126.292 126.292 117.196 9.096 RESID 913 (S): HA 4.671 4.671 4.223 0.448 RESID 913 (S): C 174.781 174.781 174.531 0.250 RESID 913 (S): CA 57.411 57.411 60.990 -3.579 RESID 913 (S): CB 63.258 63.258 63.746 -0.488 RESID 913 (S): H 7.896 7.896 8.169 -0.273 RESID 914 (R): N 124.284 124.284 117.344 6.940 RESID 914 (R): HA 4.253 4.253 4.579 -0.326 RESID 914 (R): C 174.712 174.712 173.947 0.765 RESID 914 (R): CA 56.960 56.960 55.959 1.001 RESID 914 (R): CB 30.694 30.694 32.871 -2.177 RESID 914 (R): H 8.631 8.631 7.963 0.668 RESID 915 (Q): N 124.297 124.297 123.328 0.969 RESID 915 (Q): HA 5.381 5.381 5.351 0.030 RESID 915 (Q): C 174.377 174.377 174.274 0.103 RESID 915 (Q): CA 55.566 55.566 54.330 1.236 RESID 915 (Q): CB 31.006 31.006 32.639 -1.633 RESID 915 (Q): H 8.054 8.054 8.510 -0.456 RESID 916 (G): N 112.028 112.028 109.442 2.586 RESID 916 (G): C 172.185 172.185 171.727 0.458 RESID 916 (G): CA 45.247 45.247 45.822 -0.575 RESID 916 (G): H 8.818 8.818 8.841 -0.023 RESID 917 (I): N 113.634 113.634 115.394 -1.760 RESID 917 (I): HA 6.028 6.028 4.945 1.083 RESID 917 (I): C 176.584 176.584 173.941 2.643 RESID 917 (I): CA 59.979 59.979 58.360 1.619 RESID 917 (I): CB 41.225 41.225 41.825 -0.601 RESID 917 (I): H 8.714 8.714 7.894 0.820 RESID 918 (F): N 115.806 115.806 115.801 0.005 RESID 918 (F): C 170.959 170.959 172.256 -1.297 RESID 918 (F): CA 55.619 55.619 55.759 -0.140 RESID 918 (F): CB 38.622 38.622 38.548 0.074 RESID 918 (F): H 8.573 8.573 7.675 0.898 RESID 919 (P): HA 4.100 4.100 4.118 -0.018 RESID 919 (P): C 178.655 178.655 177.718 0.937 RESID 919 (P): CA 60.998 60.998 62.143 -1.145 RESID 919 (P): CB 31.210 31.210 31.857 -0.647 RESID 920 (I): N 123.677 123.677 121.038 2.639 RESID 920 (I): HA 3.691 3.691 4.012 -0.321 RESID 920 (I): C 176.798 176.798 177.611 -0.813 RESID 920 (I): CA 63.373 63.373 63.614 -0.241 RESID 920 (I): CB 38.851 38.851 37.518 1.333 RESID 920 (I): H 7.949 7.949 7.891 0.058 RESID 921 (T): N 106.993 106.993 111.428 -4.435 RESID 921 (T): HA 4.294 4.294 4.006 0.288 RESID 921 (T): C 175.639 175.639 174.634 1.005 RESID 921 (T): CA 62.983 62.983 64.322 -1.339 RESID 921 (T): CB 69.104 69.104 68.221 0.883 RESID 921 (T): H 7.500 7.500 8.089 -0.589 RESID 922 (Y): N 118.600 118.600 120.108 -1.508 RESID 922 (Y): HA 4.640 4.640 4.829 -0.189 RESID 922 (Y): C 175.481 175.481 174.499 0.982 RESID 922 (Y): CA 59.448 59.448 56.692 2.756 RESID 922 (Y): CB 38.600 38.600 38.906 -0.306 RESID 922 (Y): H 7.836 7.836 7.539 0.297 RESID 923 (V): N 109.058 109.058 113.639 -4.581 RESID 923 (V): HA 4.959 4.959 4.642 0.317 RESID 923 (V): C 172.905 172.905 174.400 -1.495 RESID 923 (V): CA 58.490 58.490 59.808 -1.318 RESID 923 (V): CB 35.287 35.287 35.489 -0.202 RESID 923 (V): H 7.701 7.701 7.397 0.304 RESID 924 (D): N 120.115 120.115 123.154 -3.039 RESID 924 (D): HA 4.934 4.934 4.947 -0.013 RESID 924 (D): C 175.863 175.863 175.034 0.829 RESID 924 (D): CA 52.934 52.934 52.335 0.599 RESID 924 (D): CB 42.263 42.263 43.908 -1.645 RESID 924 (D): H 8.658 8.658 8.242 0.416 RESID 925 (V): N 125.090 125.090 125.300 -0.210 RESID 925 (V): HA 3.679 3.679 4.094 -0.415 RESID 925 (V): C 175.620 175.620 175.927 -0.307 RESID 925 (V): CA 64.215 64.215 61.228 2.987 RESID 925 (V): CB 31.721 31.721 31.260 0.461 RESID 925 (V): H 8.911 8.911 8.660 0.251 RESID 926 (I): N 129.390 129.390 127.249 2.141 RESID 926 (I): HA 4.037 4.037 3.986 0.051 RESID 926 (I): C 175.683 175.683 176.578 -0.895 RESID 926 (I): CA 61.578 61.578 62.957 -1.379 RESID 926 (I): CB 38.547 38.547 38.075 0.472 RESID 926 (I): H 8.519 8.519 8.601 -0.082 RESID 927 (K): N 122.060 122.060 119.134 2.926 RESID 927 (K): HA 4.612 4.612 4.558 0.054 RESID 927 (K): C 175.204 175.204 175.000 0.204 RESID 927 (K): CA 55.597 55.597 54.896 0.701 RESID 927 (K): CB 35.633 35.633 35.054 0.579 RESID 927 (K): H 8.017 8.017 7.689 0.328 RESID 928 (R): N 126.441 126.441 121.927 4.514 RESID 928 (R): HA 4.427 4.427 4.549 -0.122 RESID 928 (R): C 173.959 173.959 175.010 -1.051 RESID 928 (R): CA 55.488 55.488 54.444 1.044 RESID 928 (R): CB 29.713 29.713 29.194 0.519 RESID 928 (R): H 8.729 8.729 8.547 0.182 RESID 929 (P): HA 4.513 4.513 4.642 -0.129 RESID 929 (P): CA 62.718 62.718 62.723 -0.005 RESID 929 (P): CB 31.616 31.616 30.042 1.574 N HA C CA CB H RESID 791 (S): 2.765 -0.239 0.367 -0.164 -1.702 0.115 RESID 792 (G): 2.079 ----- 0.168 0.725 ----- 0.163 RESID 793 (S): -0.281 0.060 0.278 -0.134 0.812 -0.164 RESID 794 (E): 1.185 -0.072 0.385 -0.265 -0.218 0.187 RESID 795 (M): -1.811 -0.740 -0.843 0.948 -3.276 -0.265 RESID 796 (R): 2.148 -0.161 -0.631 -0.237 -0.385 -0.288 RESID 797 (P): ----- 0.286 0.106 -0.459 0.021 ----- RESID 798 (A): 2.279 -0.211 -1.177 -0.847 0.986 1.017 RESID 799 (R): -2.413 0.744 1.738 -1.475 0.234 0.589 RESID 800 (A): -1.404 -0.050 2.063 0.478 -0.947 0.777 RESID 801 (K): 2.895 -0.165 -0.824 0.774 0.540 1.140 RESID 802 (F): -5.987 0.318 -1.431 -3.049 1.574 -0.199 RESID 803 (D): -4.027 0.047 0.984 0.267 -0.514 -0.158 RESID 804 (F): 1.923 0.041 -0.416 -0.925 -0.959 0.107 RESID 805 (K): 1.759 -0.408 -1.316 -0.626 -1.252 -0.019 RESID 806 (A): -1.810 -0.834 0.227 -1.436 0.911 -1.446 RESID 807 (Q): 0.474 -0.149 -0.263 -0.476 1.274 0.268 RESID 808 (T): -0.883 -0.020 0.432 -0.595 -0.067 0.051 RESID 809 (L): -2.084 0.046 0.565 -0.022 0.309 -0.295 RESID 810 (K): -0.005 0.176 0.087 -1.330 0.504 -0.125 RESID 811 (E): 1.188 0.328 -0.986 0.045 2.231 -0.267 RESID 812 (L): 0.537 ----- -3.465 -0.820 3.181 0.877 RESID 813 (P): ----- -0.506 1.110 -0.133 -0.628 ----- RESID 814 (L): -3.827 0.248 0.869 -0.152 0.143 -0.081 RESID 815 (Q): 2.730 0.214 -0.864 -0.829 0.204 0.440 RESID 816 (K): -1.336 -1.010 1.151 1.834 1.708 -0.047 RESID 817 (G): 8.112 ----- 1.470 -0.200 ----- 0.578 RESID 818 (D): 1.383 -0.488 -0.821 3.810 0.293 0.644 RESID 819 (I): -5.545 0.580 -0.029 -2.135 -0.042 -0.184 RESID 820 (V): 4.165 -0.065 -0.780 -0.514 -0.324 0.139 RESID 821 (Y): 0.525 -0.094 -0.341 0.551 0.460 0.231 RESID 822 (I): 0.113 -0.472 0.127 2.826 2.643 0.300 RESID 823 (Y): 1.130 0.462 0.499 -3.058 -1.966 0.968 RESID 824 (K): -1.042 -0.054 -0.348 -0.144 0.553 0.425 RESID 825 (Q): 2.006 0.538 -0.329 0.753 -0.105 0.467 RESID 826 (I): 0.253 0.082 -0.997 -0.931 0.267 0.044 RESID 827 (D): 2.703 -0.533 -1.305 0.523 -2.324 0.286 RESID 828 (Q): -4.792 -0.136 -0.452 -1.054 -0.457 -0.227 RESID 829 (N): 0.114 -0.205 2.032 1.368 2.737 0.440 RESID 830 (W): 2.663 -0.257 0.216 0.519 -0.466 0.404 RESID 831 (Y): 0.441 0.182 0.035 -0.930 -0.884 -0.638 RESID 832 (E): -3.614 -0.209 1.118 0.014 0.156 0.320 RESID 833 (G): 3.013 ----- -2.982 1.412 ----- 0.789 RESID 834 (E): -2.672 -0.004 -0.133 -0.239 1.535 0.149 RESID 835 (H): -3.169 -0.348 -0.219 0.604 0.618 -0.580 RESID 836 (H): -1.366 0.043 0.423 -1.091 -0.927 -0.015 RESID 837 (G): 1.967 ----- -0.885 0.443 ----- 0.601 RESID 838 (R): 2.460 -0.186 -0.806 -0.006 -0.708 -0.260 RESID 839 (V): 1.647 -0.281 3.161 0.143 -0.777 -0.275 RESID 840 (G): -0.237 ----- -0.315 1.619 ----- 0.895 RESID 841 (I): -2.991 1.430 3.529 0.303 -0.824 0.874 RESID 842 (F): -3.752 0.223 -1.001 -0.576 -3.695 -0.627 RESID 843 (P): ----- 0.161 0.517 -0.834 -0.378 ----- RESID 844 (R): -2.579 -0.052 -0.136 -1.709 -0.116 -0.805 RESID 845 (T): -8.225 -0.032 -0.009 -2.289 0.415 -0.318 RESID 846 (Y): 0.585 -0.249 0.248 1.081 -1.139 -0.105 RESID 847 (I): 0.550 0.050 -0.348 -0.889 -0.414 -0.045 RESID 848 (E): 1.561 -0.054 0.227 -0.936 -0.454 0.624 RESID 849 (L): -0.810 -0.121 0.271 0.989 -0.707 0.121 RESID 850 (L): -1.714 0.481 0.257 -1.372 -0.360 -0.136 RESID 852 (P): ----- -0.015 0.021 0.323 -0.430 ----- RESID 853 (A): 0.625 0.028 0.342 -0.043 0.066 0.238 RESID 854 (E): -0.279 -0.322 0.674 0.834 -0.494 -0.027 RESID 855 (K): 0.287 -0.156 -0.125 0.065 0.116 -0.188 RESID 856 (A): 0.446 -0.256 0.415 0.242 0.023 -0.115 RESID 857 (Q): -2.750 ----- 0.048 -0.507 -0.648 -0.351 RESID 858 (P): ----- -0.185 1.022 0.335 1.797 ----- RESID 859 (K): -2.236 -0.159 0.621 -0.327 0.361 0.277 RESID 860 (K): -0.275 -0.219 1.213 0.681 -0.353 -0.246 RESID 861 (L): 1.216 -0.022 -0.047 0.107 1.193 -0.088 RESID 862 (T): -3.363 0.312 -0.561 -1.098 -0.096 0.015 RESID 863 (P): ----- -0.206 1.593 0.452 -0.378 ----- RESID 864 (V): 1.393 -0.438 1.185 1.807 -1.091 0.303 RESID 865 (Q): 4.307 -0.445 0.412 0.365 -0.937 0.091 RESID 866 (V): 1.597 -0.341 0.567 -0.051 0.634 -0.331 RESID 867 (L): 1.310 -0.163 1.248 0.898 -0.960 0.192 RESID 868 (E): 1.939 -0.201 0.346 0.000 0.161 0.531 RESID 869 (Y): -0.191 -0.003 1.237 -2.014 -1.442 -1.008 RESID 870 (G): 2.182 ----- 1.503 -0.380 ----- 1.064 RESID 871 (E): 3.659 -0.137 -0.787 1.412 0.780 1.234 RESID 872 (A): 3.336 0.076 -0.737 -0.986 1.669 0.564 RESID 873 (I): -2.207 -0.333 0.146 0.504 -0.381 0.403 RESID 874 (A): -0.985 0.039 1.065 0.205 2.290 0.583 RESID 875 (K): 1.168 -0.221 -2.561 -1.486 0.150 0.767 RESID 876 (F): -2.117 0.078 0.966 -1.655 2.530 -0.559 RESID 877 (N): -3.361 0.443 1.457 -0.714 0.314 0.489 RESID 878 (F): -3.903 0.588 0.321 0.352 0.299 0.452 RESID 879 (N): 1.351 0.271 -1.430 -0.526 -0.164 -0.061 RESID 880 (G): -1.678 ----- -0.854 0.955 ----- -0.392 RESID 881 (D): 0.839 -0.072 -0.467 -0.147 1.613 0.390 RESID 882 (T): -1.959 -0.104 0.477 0.396 -0.482 0.201 RESID 883 (Q): -0.523 0.112 -0.326 -0.436 1.050 -0.164 RESID 884 (V): -7.250 0.323 -0.582 -1.621 0.309 -0.812 RESID 885 (E): 4.045 0.022 -0.439 -1.116 1.103 -0.184 RESID 886 (M): 1.329 -0.202 -2.276 -0.397 0.628 0.038 RESID 887 (S): -2.219 0.015 1.194 0.752 0.315 -0.554 RESID 888 (F): -2.793 -0.410 1.748 0.426 -0.732 0.529 RESID 889 (R): 1.564 0.553 -1.325 -1.192 0.370 1.215 RESID 890 (K): -5.044 -0.950 0.255 1.140 2.414 -0.436 RESID 891 (G): 4.943 ----- 0.343 -0.612 ----- 0.065 RESID 892 (E): -1.771 -0.347 -0.596 3.956 -0.855 0.015 RESID 893 (R): -0.512 -0.300 -0.720 -0.198 -0.322 -0.457 RESID 894 (I): -4.256 -0.255 1.289 0.096 1.872 -0.451 RESID 895 (T): 3.501 -0.435 -0.029 1.253 -0.480 0.504 RESID 896 (L): -5.275 0.049 -1.359 ----- ----- 0.420 RESID 897 (L): -0.192 -0.174 -0.508 0.446 -1.229 0.383 RESID 898 (R): -8.364 -0.223 -0.161 -0.113 -2.034 -0.292 RESID 899 (Q): 0.414 0.288 -0.388 1.153 -0.455 0.530 RESID 900 (V): 2.725 -0.134 -1.174 0.214 0.718 -0.054 RESID 901 (D): 3.661 -0.385 -1.057 0.476 -2.380 0.378 RESID 902 (E): -5.751 -0.263 -0.230 0.055 -0.047 0.195 RESID 903 (N): -1.841 0.025 1.987 1.092 3.538 0.380 RESID 904 (W): 2.547 -0.088 0.465 0.227 -2.308 0.369 RESID 905 (Y): 1.024 0.115 0.324 -0.930 -0.137 -0.024 RESID 906 (E): -6.703 0.061 1.190 0.333 -0.583 -0.225 RESID 907 (G): 2.487 ----- -2.331 0.365 ----- 0.737 RESID 908 (R): -2.503 0.032 -0.987 -0.212 0.540 0.183 RESID 909 (I): 2.332 0.409 0.112 -2.853 -2.842 -0.437 RESID 910 (P): ----- 0.320 -1.492 -11.206 -1.325 ----- RESID 911 (G): 7.173 ----- -0.568 0.242 ----- -0.909 RESID 912 (T): -1.900 0.626 -0.043 -2.681 5.270 -0.377 RESID 913 (S): 9.096 0.448 0.250 -3.579 -0.488 -0.273 RESID 914 (R): 6.940 -0.326 0.765 1.001 -2.177 0.668 RESID 915 (Q): 0.969 0.030 0.103 1.236 -1.633 -0.456 RESID 916 (G): 2.586 ----- 0.458 -0.575 ----- -0.023 RESID 917 (I): -1.760 1.083 2.643 1.619 -0.601 0.820 RESID 918 (F): 0.005 ----- -1.297 -0.140 0.074 0.898 RESID 919 (P): ----- -0.018 0.937 -1.145 -0.647 ----- RESID 920 (I): 2.639 -0.321 -0.813 -0.241 1.333 0.058 RESID 921 (T): -4.435 0.288 1.005 -1.339 0.883 -0.589 RESID 922 (Y): -1.508 -0.189 0.982 2.756 -0.306 0.297 RESID 923 (V): -4.581 0.317 -1.495 -1.318 -0.202 0.304 RESID 924 (D): -3.039 -0.013 0.829 0.599 -1.645 0.416 RESID 925 (V): -0.210 -0.415 -0.307 2.987 0.461 0.251 RESID 926 (I): 2.141 0.051 -0.895 -1.379 0.472 -0.082 RESID 927 (K): 2.926 0.054 0.204 0.701 0.579 0.328 RESID 928 (R): 4.514 -0.122 -1.051 1.044 0.519 0.182 RESID 929 (P): ----- -0.129 ----- -0.005 1.574 ----- DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 129 Average Difference: 0.105 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 147 Average Difference: 0.047 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 137 Average Difference: -0.030 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 138 Average Difference: 0.141 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 127 Average Difference: -0.012 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 129 Average Difference: -0.118 +/- 0.483 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.217 0.179 RESID 790 (M): CA 55.378 55.378 57.211 -1.833 RESID 790 (M): CB 32.960 32.960 33.220 -0.260 RESID 791 (S): N 118.373 118.373 113.355 5.018 RESID 791 (S): HA 4.362 4.362 4.605 -0.243 RESID 791 (S): C 175.043 175.043 173.382 1.661 RESID 791 (S): CA 58.532 58.532 57.314 1.218 RESID 791 (S): CB 63.749 63.749 65.372 -1.623 RESID 791 (S): H 8.657 8.657 7.704 0.953 RESID 792 (G): N 111.254 111.254 110.435 0.819 RESID 792 (G): C 174.362 174.362 173.785 0.577 RESID 792 (G): CA 45.539 45.539 44.934 0.606 RESID 792 (G): H 8.560 8.560 8.523 0.037 RESID 793 (S): N 115.369 115.369 119.059 -3.690 RESID 793 (S): HA 4.409 4.409 4.705 -0.296 RESID 793 (S): C 174.396 174.396 175.109 -0.713 RESID 793 (S): CA 58.485 58.485 57.325 1.160 RESID 793 (S): CB 63.845 63.845 64.992 -1.147 RESID 793 (S): H 8.102 8.102 8.178 -0.076 RESID 794 (E): N 122.660 122.660 126.205 -3.545 RESID 794 (E): HA 4.210 4.210 4.571 -0.361 RESID 794 (E): C 175.970 175.970 176.198 -0.228 RESID 794 (E): CA 56.849 56.849 56.196 0.653 RESID 794 (E): CB 30.261 30.261 30.674 -0.413 RESID 794 (E): H 8.565 8.565 8.749 -0.184 RESID 795 (M): N 119.544 119.544 118.383 1.161 RESID 795 (M): HA 4.653 4.653 5.315 -0.662 RESID 795 (M): C 175.590 175.590 175.735 -0.145 RESID 795 (M): CA 55.135 55.135 54.072 1.063 RESID 795 (M): CB 32.378 32.378 35.942 -3.564 RESID 795 (M): H 8.156 8.156 8.146 0.010 RESID 796 (R): N 122.177 122.177 121.556 0.621 RESID 796 (R): HA 4.911 4.911 4.991 -0.080 RESID 796 (R): C 173.378 173.378 173.830 -0.452 RESID 796 (R): CA 52.935 52.935 52.927 0.008 RESID 796 (R): CB 32.172 32.172 32.687 -0.515 RESID 796 (R): H 8.358 8.358 8.728 -0.370 RESID 797 (P): HA 4.696 4.696 4.381 0.315 RESID 797 (P): C 175.805 175.805 175.100 0.705 RESID 797 (P): CA 62.157 62.157 62.278 -0.121 RESID 797 (P): CB 32.377 32.377 32.793 -0.416 RESID 798 (A): N 123.383 123.383 124.158 -0.775 RESID 798 (A): HA 4.699 4.699 4.815 -0.116 RESID 798 (A): C 173.534 173.534 174.955 -1.421 RESID 798 (A): CA 50.823 50.823 50.446 0.377 RESID 798 (A): CB 23.723 23.723 23.253 0.469 RESID 798 (A): H 8.820 8.820 8.576 0.244 RESID 799 (R): N 118.968 118.968 121.156 -2.188 RESID 799 (R): HA 5.341 5.341 4.719 0.622 RESID 799 (R): C 176.215 176.215 175.074 1.141 RESID 799 (R): CA 53.122 53.122 53.963 -0.841 RESID 799 (R): CB 34.439 34.439 33.893 0.546 RESID 799 (R): H 8.803 8.803 8.063 0.740 RESID 800 (A): N 128.073 128.073 129.127 -1.054 RESID 800 (A): HA 4.537 4.537 4.583 -0.046 RESID 800 (A): C 178.146 178.146 177.285 0.861 RESID 800 (A): CA 52.208 52.208 52.200 0.008 RESID 800 (A): CB 18.654 18.654 19.495 -0.841 RESID 800 (A): H 9.037 9.037 8.722 0.315 RESID 801 (K): N 127.334 127.334 124.314 3.020 RESID 801 (K): HA 3.758 3.758 4.406 -0.648 RESID 801 (K): C 174.213 174.213 176.447 -2.234 RESID 801 (K): CA 57.344 57.344 57.892 -0.548 RESID 801 (K): CB 33.647 33.647 33.547 0.100 RESID 801 (K): H 9.291 9.291 9.162 0.129 RESID 802 (F): N 111.696 111.696 117.586 -5.890 RESID 802 (F): HA 4.741 4.741 4.643 0.098 RESID 802 (F): C 173.408 173.408 173.698 -0.290 RESID 802 (F): CA 53.369 53.369 57.047 -3.678 RESID 802 (F): CB 43.242 43.242 42.956 0.286 RESID 802 (F): H 7.069 7.069 7.728 -0.659 RESID 803 (D): N 117.498 117.498 120.065 -2.567 RESID 803 (D): HA 4.524 4.524 4.919 -0.395 RESID 803 (D): C 175.782 175.782 174.795 0.987 RESID 803 (D): CA 54.726 54.726 53.144 1.582 RESID 803 (D): CB 41.154 41.154 41.377 -0.223 RESID 803 (D): H 8.339 8.339 8.233 0.106 RESID 804 (F): N 123.264 123.264 122.581 0.683 RESID 804 (F): HA 4.992 4.992 4.865 0.127 RESID 804 (F): C 173.750 173.750 173.531 0.219 RESID 804 (F): CA 56.221 56.221 56.591 -0.370 RESID 804 (F): CB 42.132 42.132 43.204 -1.072 RESID 804 (F): H 9.223 9.223 9.168 0.055 RESID 805 (K): N 129.548 129.548 126.885 2.663 RESID 805 (K): HA 4.121 4.121 4.331 -0.210 RESID 805 (K): C 174.042 174.042 174.153 -0.111 RESID 805 (K): CA 54.368 54.368 54.236 0.132 RESID 805 (K): CB 31.781 31.781 33.281 -1.500 RESID 805 (K): H 8.125 8.125 8.033 0.092 RESID 806 (A): N 127.231 127.231 126.511 0.720 RESID 806 (A): HA 3.882 3.882 3.929 -0.047 RESID 806 (A): C 178.066 178.066 176.614 1.452 RESID 806 (A): CA 51.598 51.598 52.126 -0.528 RESID 806 (A): CB 20.505 20.505 19.205 1.300 RESID 806 (A): H 7.291 7.291 8.179 -0.888 RESID 807 (Q): N 121.482 121.482 120.987 0.495 RESID 807 (Q): HA 4.326 4.326 4.388 -0.062 RESID 807 (Q): C 175.927 175.927 176.120 -0.193 RESID 807 (Q): CA 56.206 56.206 56.169 0.037 RESID 807 (Q): CB 30.942 30.942 30.290 0.652 RESID 807 (Q): H 9.375 9.375 9.071 0.304 RESID 808 (T): N 108.842 108.842 109.965 -1.123 RESID 808 (T): HA 4.661 4.661 4.530 0.131 RESID 808 (T): C 175.262 175.262 174.216 1.046 RESID 808 (T): CA 59.313 59.313 60.147 -0.834 RESID 808 (T): CB 71.810 71.810 70.905 0.905 RESID 808 (T): H 7.472 7.472 7.759 -0.287 RESID 809 (L): N 119.518 119.518 119.675 -0.157 RESID 809 (L): HA 4.200 4.200 4.074 0.126 RESID 809 (L): C 177.895 177.895 177.477 0.418 RESID 809 (L): CA 57.087 57.087 57.325 -0.238 RESID 809 (L): CB 41.901 41.901 41.882 0.019 RESID 809 (L): H 8.387 8.387 8.262 0.125 RESID 810 (K): N 115.587 115.587 115.636 -0.049 RESID 810 (K): HA 4.230 4.230 4.028 0.202 RESID 810 (K): C 177.172 177.172 177.239 -0.067 RESID 810 (K): CA 56.807 56.807 57.267 -0.461 RESID 810 (K): CB 33.059 33.059 32.402 0.657 RESID 810 (K): H 7.707 7.707 8.037 -0.330 RESID 811 (E): N 119.522 119.522 118.618 0.904 RESID 811 (E): HA 4.699 4.699 4.165 0.534 RESID 811 (E): C 174.240 174.240 175.583 -1.343 RESID 811 (E): CA 55.419 55.419 56.708 -1.289 RESID 811 (E): CB 32.354 32.354 30.003 2.351 RESID 811 (E): H 7.244 7.244 7.334 -0.090 RESID 812 (L): N 126.910 126.910 125.136 1.774 RESID 812 (L): C 172.269 172.269 174.851 -2.582 RESID 812 (L): CA 50.511 50.511 51.478 -0.967 RESID 812 (L): CB 45.092 45.092 43.738 1.354 RESID 812 (L): H 9.168 9.168 7.475 1.693 RESID 813 (P): HA 4.437 4.437 4.703 -0.266 RESID 813 (P): C 176.755 176.755 175.321 1.434 RESID 813 (P): CA 62.546 62.546 62.702 -0.156 RESID 813 (P): CB 31.975 31.975 32.759 -0.784 RESID 814 (L): N 118.726 118.726 121.638 -2.912 RESID 814 (L): HA 4.646 4.646 4.861 -0.215 RESID 814 (L): C 176.452 176.452 175.286 1.166 RESID 814 (L): CA 53.391 53.391 53.836 -0.445 RESID 814 (L): CB 46.896 46.896 46.404 0.492 RESID 814 (L): H 8.532 8.532 9.105 -0.573 RESID 815 (Q): N 123.473 123.473 121.592 1.881 RESID 815 (Q): HA 4.751 4.751 4.623 0.128 RESID 815 (Q): C 174.820 174.820 174.574 0.246 RESID 815 (Q): CA 53.336 53.336 53.867 -0.531 RESID 815 (Q): CB 31.094 31.094 32.065 -0.971 RESID 815 (Q): H 8.938 8.938 8.775 0.163 RESID 816 (K): N 122.982 122.982 125.577 -2.595 RESID 816 (K): HA 3.115 3.115 3.759 -0.643 RESID 816 (K): C 177.030 177.030 177.262 -0.232 RESID 816 (K): CA 58.676 58.676 58.380 0.296 RESID 816 (K): CB 32.242 32.242 31.741 0.501 RESID 816 (K): H 8.888 8.888 8.898 -0.010 RESID 817 (G): N 115.370 115.370 115.784 -0.414 RESID 817 (G): C 174.271 174.271 174.534 -0.263 RESID 817 (G): CA 44.661 44.661 44.578 0.083 RESID 817 (G): H 8.870 8.870 8.605 0.265 RESID 818 (D): N 123.102 123.102 122.756 0.346 RESID 818 (D): HA 4.329 4.329 4.679 -0.350 RESID 818 (D): C 175.076 175.076 176.048 -0.972 RESID 818 (D): CA 55.595 55.595 54.373 1.222 RESID 818 (D): CB 41.538 41.538 41.969 -0.432 RESID 818 (D): H 8.468 8.468 8.163 0.305 RESID 819 (I): N 121.053 121.053 124.599 -3.546 RESID 819 (I): HA 4.820 4.820 4.507 0.313 RESID 819 (I): C 175.630 175.630 175.837 -0.207 RESID 819 (I): CA 58.602 58.602 59.143 -0.541 RESID 819 (I): CB 36.541 36.541 37.436 -0.895 RESID 819 (I): H 8.286 8.286 8.162 0.124 RESID 820 (V): N 124.554 124.554 122.446 2.108 RESID 820 (V): HA 4.679 4.679 5.184 -0.505 RESID 820 (V): C 172.751 172.751 173.860 -1.109 RESID 820 (V): CA 57.861 57.861 58.295 -0.434 RESID 820 (V): CB 34.372 34.372 34.812 -0.440 RESID 820 (V): H 8.717 8.717 8.590 0.127 RESID 821 (Y): N 120.296 120.296 121.769 -1.473 RESID 821 (Y): HA 4.803 4.803 5.056 -0.253 RESID 821 (Y): C 175.760 175.760 176.244 -0.484 RESID 821 (Y): CA 56.838 56.838 56.579 0.259 RESID 821 (Y): CB 40.132 40.132 40.358 -0.226 RESID 821 (Y): H 8.360 8.360 8.648 -0.288 RESID 822 (I): N 123.440 123.440 124.767 -1.327 RESID 822 (I): HA 3.865 3.865 4.600 -0.735 RESID 822 (I): C 176.541 176.541 176.032 0.509 RESID 822 (I): CA 62.327 62.327 61.986 0.341 RESID 822 (I): CB 39.429 39.429 38.377 1.052 RESID 822 (I): H 8.991 8.991 8.510 0.481 RESID 823 (Y): N 127.197 127.197 126.271 0.926 RESID 823 (Y): HA 5.068 5.068 5.103 -0.035 RESID 823 (Y): C 176.327 176.327 174.773 1.554 RESID 823 (Y): CA 56.331 56.331 55.908 0.423 RESID 823 (Y): CB 38.285 38.285 40.969 -2.684 RESID 823 (Y): H 9.699 9.699 8.569 1.130 RESID 824 (K): N 113.691 113.691 120.093 -6.402 RESID 824 (K): HA 4.664 4.664 4.523 0.141 RESID 824 (K): C 174.044 174.044 174.010 0.034 RESID 824 (K): CA 55.301 55.301 55.602 -0.301 RESID 824 (K): CB 35.104 35.104 34.659 0.445 RESID 824 (K): H 7.904 7.904 7.316 0.588 RESID 825 (Q): N 122.998 122.998 124.788 -1.790 RESID 825 (Q): HA 4.614 4.614 4.392 0.222 RESID 825 (Q): C 175.372 175.372 174.784 0.588 RESID 825 (Q): CA 55.970 55.970 56.309 -0.339 RESID 825 (Q): CB 29.014 29.014 29.507 -0.493 RESID 825 (Q): H 9.091 9.091 8.721 0.370 RESID 826 (I): N 126.911 126.911 126.759 0.152 RESID 826 (I): HA 3.950 3.950 4.377 -0.427 RESID 826 (I): C 175.447 175.447 176.426 -0.979 RESID 826 (I): CA 62.062 62.062 62.169 -0.107 RESID 826 (I): CB 38.179 38.179 38.901 -0.722 RESID 826 (I): H 8.356 8.356 8.500 -0.144 RESID 827 (D): N 118.575 118.575 117.478 1.097 RESID 827 (D): HA 4.419 4.419 4.896 -0.477 RESID 827 (D): C 175.673 175.673 175.343 0.330 RESID 827 (D): CA 53.255 53.255 53.085 0.170 RESID 827 (D): CB 40.120 40.120 43.867 -3.747 RESID 827 (D): H 7.952 7.952 8.055 -0.103 RESID 828 (Q): N 113.633 113.633 119.173 -5.540 RESID 828 (Q): HA 3.872 3.872 4.132 -0.260 RESID 828 (Q): C 175.745 175.745 176.847 -1.102 RESID 828 (Q): CA 58.261 58.261 59.251 -0.990 RESID 828 (Q): CB 28.498 28.498 28.775 -0.277 RESID 828 (Q): H 8.468 8.468 8.498 -0.030 RESID 829 (N): N 114.412 114.412 113.527 0.885 RESID 829 (N): HA 4.742 4.742 4.679 0.063 RESID 829 (N): C 175.652 175.652 173.466 2.186 RESID 829 (N): CA 53.641 53.641 52.548 1.093 RESID 829 (N): CB 41.815 41.815 38.418 3.397 RESID 829 (N): H 8.799 8.799 8.255 0.544 RESID 830 (W): N 121.661 121.661 118.632 3.029 RESID 830 (W): HA 4.810 4.810 4.972 -0.162 RESID 830 (W): C 175.077 175.077 175.015 0.062 RESID 830 (W): CA 57.290 57.290 56.380 0.910 RESID 830 (W): CB 32.570 32.570 32.723 -0.153 RESID 830 (W): H 8.033 8.033 7.507 0.526 RESID 831 (Y): N 120.163 120.163 116.676 3.487 RESID 831 (Y): HA 5.045 5.045 4.939 0.106 RESID 831 (Y): C 173.672 173.672 172.693 0.979 RESID 831 (Y): CA 56.372 56.372 56.273 0.099 RESID 831 (Y): CB 42.726 42.726 41.004 1.722 RESID 831 (Y): H 8.721 8.721 8.446 0.275 RESID 832 (E): N 117.935 117.935 120.398 -2.463 RESID 832 (E): HA 4.937 4.937 5.021 -0.084 RESID 832 (E): C 176.121 176.121 175.360 0.761 RESID 832 (E): CA 54.404 54.404 54.019 0.385 RESID 832 (E): CB 33.955 33.955 33.762 0.193 RESID 832 (E): H 8.696 8.696 8.406 0.290 RESID 833 (G): N 115.171 115.171 111.671 3.500 RESID 833 (G): C 168.962 168.962 172.070 -3.108 RESID 833 (G): CA 46.623 46.623 45.612 1.011 RESID 833 (G): H 9.063 9.063 8.462 0.601 RESID 834 (E): N 117.849 117.849 121.212 -3.363 RESID 834 (E): HA 5.689 5.689 5.669 0.020 RESID 834 (E): C 175.077 175.077 175.481 -0.404 RESID 834 (E): CA 53.966 53.966 54.611 -0.645 RESID 834 (E): CB 35.044 35.044 32.844 2.200 RESID 834 (E): H 8.708 8.708 9.124 -0.416 RESID 835 (H): N 120.973 120.973 125.149 -4.176 RESID 835 (H): HA 4.834 4.834 5.210 -0.376 RESID 835 (H): C 174.509 174.509 175.107 -0.598 RESID 835 (H): CA 56.249 56.249 54.881 1.368 RESID 835 (H): CB 33.211 33.211 33.139 0.072 RESID 835 (H): H 8.799 8.799 9.590 -0.791 RESID 836 (H): N 125.728 125.728 125.259 0.469 RESID 836 (H): HA 4.166 4.166 4.021 0.145 RESID 836 (H): C 175.012 175.012 174.510 0.502 RESID 836 (H): CA 55.689 55.689 57.292 -1.603 RESID 836 (H): CB 27.994 27.994 28.944 -0.950 RESID 836 (H): H 9.163 9.163 9.254 -0.091 RESID 837 (G): N 104.909 104.909 102.738 2.171 RESID 837 (G): C 173.235 173.235 174.045 -0.810 RESID 837 (G): CA 45.654 45.654 45.175 0.479 RESID 837 (G): H 9.070 9.070 8.613 0.457 RESID 838 (R): N 122.925 122.925 118.600 4.325 RESID 838 (R): HA 4.593 4.593 4.718 -0.125 RESID 838 (R): C 173.682 173.682 174.475 -0.793 RESID 838 (R): CA 54.881 54.881 54.131 0.750 RESID 838 (R): CB 32.058 32.058 34.580 -2.522 RESID 838 (R): H 7.814 7.814 8.298 -0.484 RESID 839 (V): N 123.572 123.572 120.455 3.117 RESID 839 (V): HA 5.134 5.134 5.097 0.037 RESID 839 (V): C 177.296 177.296 175.789 1.507 RESID 839 (V): CA 60.200 60.200 61.636 -1.436 RESID 839 (V): CB 33.994 33.994 33.444 0.550 RESID 839 (V): H 8.360 8.360 8.502 -0.142 RESID 840 (G): N 114.006 114.006 114.528 -0.522 RESID 840 (G): C 171.246 171.246 171.254 -0.008 RESID 840 (G): CA 45.896 45.896 44.822 1.074 RESID 840 (G): H 8.951 8.951 8.517 0.434 RESID 841 (I): N 112.496 112.496 114.598 -2.102 RESID 841 (I): HA 5.881 5.881 4.731 1.150 RESID 841 (I): C 176.120 176.120 172.959 3.161 RESID 841 (I): CA 59.367 59.367 58.036 1.331 RESID 841 (I): CB 40.917 40.917 40.732 0.185 RESID 841 (I): H 8.434 8.434 7.471 0.963 RESID 842 (F): N 116.289 116.289 118.616 -2.327 RESID 842 (F): HA 4.971 4.971 4.652 0.319 RESID 842 (F): C 171.777 171.777 172.826 -1.049 RESID 842 (F): CA 54.265 54.265 55.053 -0.788 RESID 842 (F): CB 37.515 37.515 41.370 -3.854 RESID 842 (F): H 8.408 8.408 7.728 0.680 RESID 843 (P): HA 3.934 3.934 5.035 -1.101 RESID 843 (P): C 178.228 178.228 178.284 -0.056 RESID 843 (P): CA 61.613 61.613 62.765 -1.152 RESID 843 (P): CB 31.395 31.395 31.908 -0.513 RESID 844 (R): N 122.291 122.291 126.356 -4.065 RESID 844 (R): HA 3.944 3.944 4.108 -0.164 RESID 844 (R): C 178.171 178.171 177.914 0.257 RESID 844 (R): CA 58.618 58.618 59.565 -0.947 RESID 844 (R): CB 30.297 30.297 29.986 0.311 RESID 844 (R): H 7.906 7.906 9.002 -1.096 RESID 845 (T): N 105.068 105.068 110.150 -5.082 RESID 845 (T): HA 4.159 4.159 4.260 -0.101 RESID 845 (T): C 175.363 175.363 175.264 0.099 RESID 845 (T): CA 63.035 63.035 64.106 -1.071 RESID 845 (T): CB 69.022 69.022 68.707 0.315 RESID 845 (T): H 7.907 7.907 8.315 -0.407 RESID 846 (Y): N 118.977 118.977 120.080 -1.103 RESID 846 (Y): HA 4.535 4.535 4.716 -0.181 RESID 846 (Y): C 174.917 174.917 174.447 0.470 RESID 846 (Y): CA 58.751 58.751 59.033 -0.282 RESID 846 (Y): CB 38.055 38.055 40.286 -2.231 RESID 846 (Y): H 7.611 7.611 8.594 -0.983 RESID 847 (I): N 113.230 113.230 113.098 0.132 RESID 847 (I): HA 5.099 5.099 5.276 -0.177 RESID 847 (I): C 174.141 174.141 174.154 -0.013 RESID 847 (I): CA 57.454 57.454 58.297 -0.843 RESID 847 (I): CB 42.191 42.191 42.251 -0.060 RESID 847 (I): H 7.390 7.390 7.369 0.021 RESID 848 (E): N 121.909 121.909 119.006 2.903 RESID 848 (E): HA 4.548 4.548 4.562 -0.014 RESID 848 (E): C 175.193 175.193 175.090 0.103 RESID 848 (E): CA 53.664 53.664 54.297 -0.633 RESID 848 (E): CB 32.624 32.624 33.690 -1.066 RESID 848 (E): H 8.786 8.786 8.909 -0.123 RESID 849 (L): N 126.431 126.431 124.969 1.462 RESID 849 (L): HA 4.091 4.091 4.371 -0.280 RESID 849 (L): C 177.019 177.019 175.860 1.159 RESID 849 (L): CA 55.667 55.667 53.968 1.699 RESID 849 (L): CB 41.542 41.542 42.753 -1.211 RESID 849 (L): H 8.730 8.730 8.441 0.289 RESID 850 (L): N 123.942 123.942 125.253 -1.311 RESID 850 (L): HA 4.562 4.562 4.077 0.485 RESID 850 (L): C 174.453 174.453 174.171 0.282 RESID 850 (L): CA 52.805 52.805 54.720 -1.915 RESID 850 (L): CB 40.963 40.963 41.234 -0.271 RESID 850 (L): H 7.846 7.846 8.232 -0.386 RESID 852 (P): HA 4.329 4.329 4.427 -0.098 RESID 852 (P): C 176.580 176.580 176.505 0.075 RESID 852 (P): CA 62.903 62.903 62.717 0.186 RESID 852 (P): CB 31.765 31.765 32.100 -0.335 RESID 853 (A): N 124.102 124.102 124.955 -0.853 RESID 853 (A): HA 4.240 4.240 4.280 -0.040 RESID 853 (A): C 177.767 177.767 177.518 0.249 RESID 853 (A): CA 52.258 52.258 52.389 -0.131 RESID 853 (A): CB 19.516 19.516 19.393 0.123 RESID 853 (A): H 8.354 8.354 8.096 0.258 RESID 854 (E): N 120.540 120.540 119.672 0.868 RESID 854 (E): HA 4.203 4.203 4.130 0.073 RESID 854 (E): C 176.402 176.402 176.134 0.268 RESID 854 (E): CA 56.380 56.380 56.591 -0.211 RESID 854 (E): CB 30.432 30.432 29.349 1.083 RESID 854 (E): H 8.348 8.348 8.502 -0.154 RESID 855 (K): N 122.717 122.717 120.132 2.585 RESID 855 (K): HA 4.215 4.215 4.163 0.052 RESID 855 (K): C 176.078 176.078 176.805 -0.727 RESID 855 (K): CA 56.018 56.018 56.971 -0.953 RESID 855 (K): CB 33.187 33.187 32.556 0.631 RESID 855 (K): H 8.305 8.305 8.161 0.144 RESID 856 (A): N 125.584 125.584 123.239 2.345 RESID 856 (A): HA 4.241 4.241 4.250 -0.009 RESID 856 (A): C 177.276 177.276 176.531 0.745 RESID 856 (A): CA 52.046 52.046 52.914 -0.868 RESID 856 (A): CB 19.294 19.294 19.447 -0.153 RESID 856 (A): H 8.219 8.219 7.899 0.320 RESID 857 (Q): N 121.223 121.223 121.882 -0.659 RESID 857 (Q): C 173.964 173.964 174.791 -0.827 RESID 857 (Q): CA 53.490 53.490 54.045 -0.555 RESID 857 (Q): CB 29.040 29.040 29.643 -0.603 RESID 857 (Q): H 8.333 8.333 8.473 -0.140 RESID 858 (P): HA 4.338 4.338 4.350 -0.012 RESID 858 (P): C 176.696 176.696 177.229 -0.533 RESID 858 (P): CA 62.910 62.910 63.418 -0.508 RESID 858 (P): CB 32.075 32.075 32.234 -0.160 RESID 859 (K): N 121.891 121.891 115.574 6.317 RESID 859 (K): HA 4.190 4.190 3.885 0.305 RESID 859 (K): C 176.382 176.382 176.584 -0.202 RESID 859 (K): CA 56.130 56.130 58.317 -2.187 RESID 859 (K): CB 33.070 33.070 31.036 2.034 RESID 859 (K): H 8.355 8.355 8.208 0.147 RESID 860 (K): N 123.002 123.002 120.750 2.252 RESID 860 (K): HA 4.245 4.245 4.295 -0.050 RESID 860 (K): C 176.131 176.131 177.760 -1.629 RESID 860 (K): CA 55.852 55.852 56.157 -0.305 RESID 860 (K): CB 33.148 33.148 32.864 0.284 RESID 860 (K): H 8.267 8.267 8.125 0.142 RESID 861 (L): N 124.576 124.576 122.518 2.058 RESID 861 (L): HA 4.356 4.356 4.112 0.244 RESID 861 (L): C 177.069 177.069 177.486 -0.417 RESID 861 (L): CA 54.795 54.795 56.826 -2.031 RESID 861 (L): CB 42.350 42.350 42.020 0.330 RESID 861 (L): H 8.316 8.316 8.660 -0.344 RESID 862 (T): N 117.878 117.878 106.285 11.593 RESID 862 (T): HA 4.729 4.729 4.669 0.060 RESID 862 (T): C 172.639 172.639 172.908 -0.269 RESID 862 (T): CA 59.644 59.644 59.077 0.567 RESID 862 (T): CB 69.476 69.476 70.901 -1.425 RESID 862 (T): H 8.162 8.162 7.518 0.644 RESID 863 (P): HA 4.368 4.368 4.412 -0.044 RESID 863 (P): C 176.753 176.753 176.212 0.541 RESID 863 (P): CA 63.192 63.192 63.904 -0.712 RESID 863 (P): CB 32.058 32.058 31.977 0.081 RESID 864 (V): N 120.359 120.359 118.939 1.420 RESID 864 (V): HA 3.985 3.985 4.330 -0.345 RESID 864 (V): C 175.964 175.964 174.713 1.251 RESID 864 (V): CA 62.342 62.342 61.918 0.424 RESID 864 (V): CB 32.521 32.521 33.871 -1.351 RESID 864 (V): H 8.102 8.102 7.589 0.513 RESID 865 (Q): N 124.642 124.642 124.719 -0.077 RESID 865 (Q): HA 4.286 4.286 4.437 -0.151 RESID 865 (Q): C 175.443 175.443 174.382 1.061 RESID 865 (Q): CA 55.595 55.595 55.578 0.017 RESID 865 (Q): CB 29.739 29.739 31.439 -1.700 RESID 865 (Q): H 8.333 8.333 8.398 -0.065 RESID 866 (V): N 123.436 123.436 124.532 -1.096 RESID 866 (V): HA 3.969 3.969 4.343 -0.374 RESID 866 (V): C 175.685 175.685 175.690 -0.005 RESID 866 (V): CA 62.398 62.398 60.596 1.802 RESID 866 (V): CB 32.832 32.832 33.103 -0.271 RESID 866 (V): H 8.189 8.189 8.446 -0.257 RESID 867 (L): N 127.515 127.515 126.673 0.842 RESID 867 (L): HA 4.262 4.262 4.264 -0.002 RESID 867 (L): C 177.037 177.037 177.920 -0.883 RESID 867 (L): CA 55.688 55.688 56.480 -0.792 RESID 867 (L): CB 42.552 42.552 42.045 0.507 RESID 867 (L): H 8.679 8.679 8.557 0.122 RESID 868 (E): N 120.794 120.794 118.464 2.330 RESID 868 (E): HA 4.219 4.219 4.592 -0.373 RESID 868 (E): C 175.353 175.353 175.560 -0.207 RESID 868 (E): CA 55.753 55.753 55.909 -0.156 RESID 868 (E): CB 31.419 31.419 28.067 3.352 RESID 868 (E): H 8.272 8.272 8.227 0.045 RESID 869 (Y): N 121.165 121.165 124.369 -3.204 RESID 869 (Y): HA 4.700 4.700 4.754 -0.054 RESID 869 (Y): C 176.824 176.824 174.142 2.682 RESID 869 (Y): CA 56.809 56.809 57.407 -0.598 RESID 869 (Y): CB 38.650 38.650 41.746 -3.096 RESID 869 (Y): H 8.003 8.003 7.981 0.022 RESID 870 (G): N 104.958 104.958 113.750 -8.792 RESID 870 (G): C 173.846 173.846 171.725 2.121 RESID 870 (G): CA 44.219 44.219 44.349 -0.130 RESID 870 (G): H 8.590 8.590 7.587 1.003 RESID 871 (E): N 122.341 122.341 119.198 3.143 RESID 871 (E): HA 5.222 5.222 5.401 -0.179 RESID 871 (E): C 173.827 173.827 174.731 -0.904 RESID 871 (E): CA 55.859 55.859 54.332 1.527 RESID 871 (E): CB 34.934 34.934 34.745 0.189 RESID 871 (E): H 9.246 9.246 7.844 1.402 RESID 872 (A): N 126.709 126.709 122.619 4.090 RESID 872 (A): HA 5.104 5.104 5.128 -0.024 RESID 872 (A): C 174.022 174.022 174.819 -0.797 RESID 872 (A): CA 50.135 50.135 51.177 -1.042 RESID 872 (A): CB 24.498 24.498 22.703 1.795 RESID 872 (A): H 9.266 9.266 8.851 0.415 RESID 873 (I): N 118.554 118.554 121.059 -2.505 RESID 873 (I): HA 4.614 4.614 4.953 -0.339 RESID 873 (I): C 176.132 176.132 175.249 0.883 RESID 873 (I): CA 58.788 58.788 59.282 -0.494 RESID 873 (I): CB 40.630 40.630 41.934 -1.304 RESID 873 (I): H 8.522 8.522 8.852 -0.330 RESID 874 (A): N 129.739 129.739 131.514 -1.775 RESID 874 (A): HA 4.037 4.037 4.279 -0.242 RESID 874 (A): C 178.259 178.259 177.333 0.926 RESID 874 (A): CA 53.337 53.337 52.751 0.586 RESID 874 (A): CB 21.278 21.278 19.023 2.255 RESID 874 (A): H 8.608 8.608 8.360 0.248 RESID 875 (K): N 127.308 127.308 125.294 2.014 RESID 875 (K): HA 4.024 4.024 3.819 0.205 RESID 875 (K): C 174.098 174.098 176.234 -2.136 RESID 875 (K): CA 57.099 57.099 58.745 -1.646 RESID 875 (K): CB 33.984 33.984 32.498 1.486 RESID 875 (K): H 9.298 9.298 8.701 0.597 RESID 876 (F): N 113.423 113.423 116.554 -3.131 RESID 876 (F): HA 4.911 4.911 4.644 0.267 RESID 876 (F): C 174.050 174.050 175.217 -1.167 RESID 876 (F): CA 53.845 53.845 56.468 -2.623 RESID 876 (F): CB 43.742 43.742 41.869 1.873 RESID 876 (F): H 7.328 7.328 7.381 -0.053 RESID 877 (N): N 116.437 116.437 119.888 -3.451 RESID 877 (N): HA 4.789 4.789 4.701 0.088 RESID 877 (N): C 174.454 174.454 174.331 0.123 RESID 877 (N): CA 53.535 53.535 54.740 -1.205 RESID 877 (N): CB 38.207 38.207 38.990 -0.784 RESID 877 (N): H 8.666 8.666 8.653 0.013 RESID 878 (F): N 123.179 123.179 124.475 -1.296 RESID 878 (F): HA 4.665 4.665 4.586 0.079 RESID 878 (F): C 173.027 173.027 173.028 -0.001 RESID 878 (F): CA 56.104 56.104 57.033 -0.930 RESID 878 (F): CB 42.086 42.086 42.393 -0.307 RESID 878 (F): H 8.433 8.433 8.743 -0.310 RESID 879 (N): N 127.113 127.113 123.967 3.146 RESID 879 (N): HA 4.562 4.562 4.581 -0.019 RESID 879 (N): C 173.174 173.174 174.084 -0.910 RESID 879 (N): CA 50.930 50.930 51.417 -0.487 RESID 879 (N): CB 39.387 39.387 39.261 0.126 RESID 879 (N): H 8.000 8.000 7.758 0.242 RESID 880 (G): N 110.949 110.949 110.526 0.423 RESID 880 (G): C 173.383 173.383 174.430 -1.047 RESID 880 (G): CA 45.658 45.658 44.859 0.799 RESID 880 (G): H 7.997 7.997 8.263 -0.266 RESID 881 (D): N 122.408 122.408 117.911 4.497 RESID 881 (D): HA 4.633 4.633 4.715 -0.082 RESID 881 (D): C 176.286 176.286 176.398 -0.112 RESID 881 (D): CA 55.196 55.196 53.941 1.255 RESID 881 (D): CB 43.140 43.140 41.626 1.514 RESID 881 (D): H 8.796 8.796 8.491 0.305 RESID 882 (T): N 108.354 108.354 110.967 -2.613 RESID 882 (T): HA 4.583 4.583 4.585 -0.002 RESID 882 (T): C 175.948 175.948 174.150 1.798 RESID 882 (T): CA 60.352 60.352 59.790 0.562 RESID 882 (T): CB 71.649 71.649 71.646 0.003 RESID 882 (T): H 7.541 7.541 7.314 0.227 RESID 883 (Q): N 118.622 118.622 119.671 -1.049 RESID 883 (Q): HA 4.152 4.152 4.124 0.028 RESID 883 (Q): C 176.478 176.478 176.968 -0.490 RESID 883 (Q): CA 58.196 58.196 58.749 -0.553 RESID 883 (Q): CB 28.669 28.669 28.869 -0.200 RESID 883 (Q): H 8.710 8.710 8.633 0.077 RESID 884 (V): N 111.473 111.473 116.027 -4.554 RESID 884 (V): HA 4.207 4.207 3.835 0.372 RESID 884 (V): C 176.430 176.430 176.721 -0.291 RESID 884 (V): CA 62.293 62.293 64.096 -1.803 RESID 884 (V): CB 31.924 31.924 31.720 0.204 RESID 884 (V): H 7.260 7.260 7.940 -0.680 RESID 885 (E): N 121.794 121.794 119.581 2.213 RESID 885 (E): HA 4.908 4.908 4.579 0.329 RESID 885 (E): C 175.369 175.369 175.735 -0.366 RESID 885 (E): CA 55.310 55.310 55.581 -0.271 RESID 885 (E): CB 31.789 31.789 29.727 2.062 RESID 885 (E): H 7.455 7.455 7.614 -0.159 RESID 886 (M): N 125.473 125.473 124.605 0.868 RESID 886 (M): HA 4.534 4.534 4.742 -0.208 RESID 886 (M): C 172.841 172.841 176.168 -3.327 RESID 886 (M): CA 54.129 54.129 54.584 -0.455 RESID 886 (M): CB 35.157 35.157 33.821 1.336 RESID 886 (M): H 8.996 8.996 8.616 0.380 RESID 887 (S): N 118.425 118.425 119.378 -0.953 RESID 887 (S): HA 4.402 4.402 4.998 -0.596 RESID 887 (S): C 174.667 174.667 173.421 1.246 RESID 887 (S): CA 58.612 58.612 58.306 0.306 RESID 887 (S): CB 64.186 64.186 63.990 0.196 RESID 887 (S): H 7.888 7.888 8.637 -0.749 RESID 888 (F): N 116.363 116.363 116.122 0.241 RESID 888 (F): HA 4.514 4.514 4.961 -0.447 RESID 888 (F): C 174.756 174.756 173.461 1.295 RESID 888 (F): CA 56.536 56.536 57.161 -0.625 RESID 888 (F): CB 39.802 39.802 41.040 -1.238 RESID 888 (F): H 8.780 8.780 8.035 0.745 RESID 889 (R): N 121.944 121.944 119.312 2.632 RESID 889 (R): HA 4.972 4.972 4.691 0.281 RESID 889 (R): C 175.318 175.318 175.295 0.023 RESID 889 (R): CA 53.298 53.298 54.034 -0.736 RESID 889 (R): CB 32.886 32.886 33.501 -0.615 RESID 889 (R): H 10.187 10.187 8.752 1.435 RESID 890 (K): N 119.991 119.991 121.774 -1.783 RESID 890 (K): HA 3.248 3.248 3.922 -0.674 RESID 890 (K): C 176.504 176.504 177.858 -1.354 RESID 890 (K): CA 58.396 58.396 58.343 0.053 RESID 890 (K): CB 32.829 32.829 32.176 0.653 RESID 890 (K): H 8.360 8.360 8.480 -0.120 RESID 891 (G): N 113.950 113.950 115.381 -1.431 RESID 891 (G): C 174.298 174.298 174.406 -0.108 RESID 891 (G): CA 44.668 44.668 44.870 -0.202 RESID 891 (G): H 8.673 8.673 8.852 -0.179 RESID 892 (E): N 119.511 119.511 121.706 -2.195 RESID 892 (E): HA 4.116 4.116 4.320 -0.204 RESID 892 (E): C 174.618 174.618 176.256 -1.638 RESID 892 (E): CA 59.515 59.515 56.398 3.117 RESID 892 (E): CB 30.581 30.581 30.418 0.163 RESID 892 (E): H 7.856 7.856 7.911 -0.055 RESID 893 (R): N 122.979 122.979 121.676 1.303 RESID 893 (R): HA 4.597 4.597 4.688 -0.091 RESID 893 (R): C 174.836 174.836 176.074 -1.238 RESID 893 (R): CA 55.528 55.528 56.327 -0.799 RESID 893 (R): CB 31.040 31.040 31.536 -0.496 RESID 893 (R): H 8.120 8.120 8.538 -0.418 RESID 894 (I): N 122.659 122.659 122.451 0.208 RESID 894 (I): HA 4.063 4.063 4.396 -0.333 RESID 894 (I): C 175.789 175.789 174.744 1.045 RESID 894 (I): CA 60.266 60.266 60.129 0.137 RESID 894 (I): CB 43.427 43.427 42.635 0.792 RESID 894 (I): H 8.586 8.586 8.934 -0.348 RESID 895 (T): N 124.709 124.709 121.213 3.496 RESID 895 (T): HA 4.441 4.441 4.709 -0.268 RESID 895 (T): C 174.124 174.124 174.097 0.027 RESID 895 (T): CA 62.837 62.837 61.805 1.032 RESID 895 (T): CB 69.246 69.246 69.972 -0.726 RESID 895 (T): H 9.078 9.078 8.775 0.303 RESID 896 (L): N 122.648 122.648 128.166 -5.518 RESID 896 (L): HA 4.389 4.389 4.367 0.022 RESID 896 (L): C 174.836 174.836 176.286 -1.450 RESID 896 (L): H 8.583 8.583 8.895 -0.312 RESID 897 (L): N 124.502 124.502 125.351 -0.849 RESID 897 (L): HA 4.332 4.332 4.496 -0.164 RESID 897 (L): C 176.645 176.645 177.663 -1.018 RESID 897 (L): CA 56.226 56.226 56.205 0.021 RESID 897 (L): CB 42.331 42.331 43.171 -0.840 RESID 897 (L): H 8.984 8.984 8.572 0.412 RESID 898 (R): N 108.422 108.422 117.299 -8.877 RESID 898 (R): HA 4.442 4.442 4.583 -0.141 RESID 898 (R): C 173.645 173.645 174.041 -0.396 RESID 898 (R): CA 55.241 55.241 55.221 0.020 RESID 898 (R): CB 31.609 31.609 34.017 -2.408 RESID 898 (R): H 7.413 7.413 7.673 -0.260 RESID 899 (Q): N 124.503 124.503 123.698 0.805 RESID 899 (Q): HA 4.192 4.192 4.607 -0.415 RESID 899 (Q): C 175.142 175.142 175.392 -0.250 RESID 899 (Q): CA 56.296 56.296 55.483 0.813 RESID 899 (Q): CB 28.489 28.489 29.740 -1.251 RESID 899 (Q): H 9.301 9.301 8.755 0.546 RESID 900 (V): N 129.109 129.109 126.761 2.348 RESID 900 (V): HA 3.666 3.666 3.852 -0.186 RESID 900 (V): C 175.298 175.298 176.458 -1.160 RESID 900 (V): CA 64.773 64.773 64.546 0.227 RESID 900 (V): CB 32.821 32.821 32.359 0.462 RESID 900 (V): H 8.475 8.475 8.305 0.170 RESID 901 (D): N 118.573 118.573 116.034 2.539 RESID 901 (D): HA 4.396 4.396 4.888 -0.492 RESID 901 (D): C 175.386 175.386 176.200 -0.814 RESID 901 (D): CA 53.300 53.300 53.017 0.283 RESID 901 (D): CB 40.163 40.163 42.870 -2.707 RESID 901 (D): H 8.038 8.038 7.925 0.113 RESID 902 (E): N 114.492 114.492 119.583 -5.091 RESID 902 (E): HA 3.832 3.832 4.223 -0.391 RESID 902 (E): C 175.973 175.973 176.732 -0.759 RESID 902 (E): CA 59.095 59.095 59.302 -0.207 RESID 902 (E): CB 29.507 29.507 29.666 -0.159 RESID 902 (E): H 8.784 8.784 8.854 -0.070 RESID 903 (N): N 113.835 113.835 115.033 -1.198 RESID 903 (N): HA 4.864 4.864 4.833 0.031 RESID 903 (N): C 175.238 175.238 173.490 1.748 RESID 903 (N): CA 53.800 53.800 52.653 1.147 RESID 903 (N): CB 42.210 42.210 39.060 3.150 RESID 903 (N): H 8.763 8.763 8.548 0.215 RESID 904 (W): N 121.517 121.517 118.853 2.664 RESID 904 (W): HA 4.950 4.950 4.910 0.040 RESID 904 (W): C 175.223 175.223 174.897 0.326 RESID 904 (W): CA 57.179 57.179 56.716 0.463 RESID 904 (W): CB 31.286 31.286 33.388 -2.102 RESID 904 (W): H 8.141 8.141 7.549 0.592 RESID 905 (Y): N 121.365 121.365 116.984 4.381 RESID 905 (Y): HA 4.916 4.916 5.223 -0.307 RESID 905 (Y): C 173.702 173.702 172.697 1.005 RESID 905 (Y): CA 56.460 56.460 56.446 0.014 RESID 905 (Y): CB 43.401 43.401 41.526 1.875 RESID 905 (Y): H 8.550 8.550 8.456 0.094 RESID 906 (E): N 117.356 117.356 121.474 -4.118 RESID 906 (E): HA 4.885 4.885 4.691 0.194 RESID 906 (E): C 176.159 176.159 175.240 0.919 RESID 906 (E): CA 54.795 54.795 53.938 0.857 RESID 906 (E): CB 32.590 32.590 33.392 -0.802 RESID 906 (E): H 8.707 8.707 9.028 -0.321 RESID 907 (G): N 114.506 114.506 112.029 2.477 RESID 907 (G): C 169.408 169.408 171.775 -2.367 RESID 907 (G): CA 45.734 45.734 45.171 0.563 RESID 907 (G): H 9.334 9.334 8.434 0.900 RESID 908 (R): N 114.660 114.660 117.054 -2.394 RESID 908 (R): HA 5.377 5.377 5.304 0.073 RESID 908 (R): C 173.981 173.981 174.551 -0.570 RESID 908 (R): CA 54.277 54.277 54.237 0.040 RESID 908 (R): CB 34.589 34.589 33.367 1.222 RESID 908 (R): H 8.694 8.694 8.333 0.361 RESID 909 (I): N 124.579 124.579 122.157 2.422 RESID 909 (I): HA 4.919 4.919 4.660 0.259 RESID 909 (I): C 175.024 175.024 174.556 0.468 RESID 909 (I): CA 56.699 56.699 58.681 -1.982 RESID 909 (I): CB 35.387 35.387 39.370 -3.983 RESID 909 (I): H 7.757 7.757 8.429 -0.672 RESID 910 (P): HA 4.629 4.629 4.256 0.372 RESID 910 (P): C 176.353 176.353 177.586 -1.233 RESID 910 (P): CA 52.798 52.798 64.485 -11.687 RESID 910 (P): CB 30.408 30.408 31.968 -1.560 RESID 911 (G): N 118.118 118.118 112.005 6.113 RESID 911 (G): C 173.987 173.987 174.446 -0.459 RESID 911 (G): CA 45.332 45.332 45.346 -0.014 RESID 911 (G): H 7.869 7.869 8.688 -0.819 RESID 912 (T): N 109.041 109.041 112.083 -3.042 RESID 912 (T): HA 4.469 4.469 3.905 0.564 RESID 912 (T): C 174.144 174.144 174.268 -0.124 RESID 912 (T): CA 60.194 60.194 63.309 -3.115 RESID 912 (T): CB 72.812 72.812 67.236 5.576 RESID 912 (T): H 7.743 7.743 8.071 -0.328 RESID 913 (S): N 126.292 126.292 116.819 9.473 RESID 913 (S): HA 4.671 4.671 4.172 0.499 RESID 913 (S): C 174.781 174.781 174.551 0.230 RESID 913 (S): CA 57.411 57.411 61.016 -3.605 RESID 913 (S): CB 63.258 63.258 63.677 -0.419 RESID 913 (S): H 7.896 7.896 8.059 -0.163 RESID 914 (R): N 124.284 124.284 119.112 5.172 RESID 914 (R): HA 4.253 4.253 4.679 -0.426 RESID 914 (R): C 174.712 174.712 173.913 0.799 RESID 914 (R): CA 56.960 56.960 55.757 1.203 RESID 914 (R): CB 30.694 30.694 33.756 -3.062 RESID 914 (R): H 8.631 8.631 7.844 0.787 RESID 915 (Q): N 124.297 124.297 122.176 2.121 RESID 915 (Q): HA 5.381 5.381 5.258 0.123 RESID 915 (Q): C 174.377 174.377 174.050 0.327 RESID 915 (Q): CA 55.566 55.566 54.796 0.770 RESID 915 (Q): CB 31.006 31.006 32.440 -1.434 RESID 915 (Q): H 8.054 8.054 8.640 -0.586 RESID 916 (G): N 112.028 112.028 110.823 1.205 RESID 916 (G): C 172.185 172.185 171.231 0.954 RESID 916 (G): CA 45.247 45.247 45.450 -0.203 RESID 916 (G): H 8.818 8.818 8.615 0.203 RESID 917 (I): N 113.634 113.634 115.642 -2.008 RESID 917 (I): HA 6.028 6.028 4.450 1.578 RESID 917 (I): C 176.584 176.584 173.317 3.267 RESID 917 (I): CA 59.979 59.979 58.147 1.832 RESID 917 (I): CB 41.225 41.225 40.520 0.705 RESID 917 (I): H 8.714 8.714 7.316 1.398 RESID 918 (F): N 115.806 115.806 118.922 -3.116 RESID 918 (F): C 170.959 170.959 172.775 -1.816 RESID 918 (F): CA 55.619 55.619 54.924 0.695 RESID 918 (F): CB 38.622 38.622 40.184 -1.562 RESID 918 (F): H 8.573 8.573 7.480 1.093 RESID 919 (P): HA 4.100 4.100 4.331 -0.231 RESID 919 (P): C 178.655 178.655 177.139 1.516 RESID 919 (P): CA 60.998 60.998 61.980 -0.982 RESID 919 (P): CB 31.210 31.210 31.731 -0.521 RESID 920 (I): N 123.677 123.677 123.357 0.320 RESID 920 (I): HA 3.691 3.691 3.766 -0.075 RESID 920 (I): C 176.798 176.798 178.170 -1.372 RESID 920 (I): CA 63.373 63.373 64.724 -1.351 RESID 920 (I): CB 38.851 38.851 37.757 1.094 RESID 920 (I): H 7.949 7.949 7.957 -0.008 RESID 921 (T): N 106.993 106.993 116.215 -9.222 RESID 921 (T): HA 4.294 4.294 3.950 0.344 RESID 921 (T): C 175.639 175.639 175.957 -0.318 RESID 921 (T): CA 62.983 62.983 67.001 -4.018 RESID 921 (T): CB 69.104 69.104 68.873 0.231 RESID 921 (T): H 7.500 7.500 8.195 -0.695 RESID 922 (Y): N 118.600 118.600 118.530 0.070 RESID 922 (Y): HA 4.640 4.640 4.714 -0.074 RESID 922 (Y): C 175.481 175.481 174.907 0.574 RESID 922 (Y): CA 59.448 59.448 57.769 1.679 RESID 922 (Y): CB 38.600 38.600 38.030 0.570 RESID 922 (Y): H 7.836 7.836 7.864 -0.028 RESID 923 (V): N 109.058 109.058 118.173 -9.115 RESID 923 (V): HA 4.959 4.959 4.496 0.463 RESID 923 (V): C 172.905 172.905 174.402 -1.497 RESID 923 (V): CA 58.490 58.490 60.321 -1.831 RESID 923 (V): CB 35.287 35.287 35.163 0.124 RESID 923 (V): H 7.701 7.701 7.801 -0.100 RESID 924 (D): N 120.115 120.115 124.816 -4.701 RESID 924 (D): HA 4.934 4.934 4.782 0.152 RESID 924 (D): C 175.863 175.863 175.360 0.503 RESID 924 (D): CA 52.934 52.934 51.760 1.174 RESID 924 (D): CB 42.263 42.263 42.884 -0.621 RESID 924 (D): H 8.658 8.658 9.000 -0.342 RESID 925 (V): N 125.090 125.090 121.588 3.502 RESID 925 (V): HA 3.679 3.679 4.242 -0.563 RESID 925 (V): C 175.620 175.620 175.570 0.050 RESID 925 (V): CA 64.215 64.215 61.966 2.249 RESID 925 (V): CB 31.721 31.721 31.743 -0.022 RESID 925 (V): H 8.911 8.911 8.522 0.389 RESID 926 (I): N 129.390 129.390 127.923 1.467 RESID 926 (I): HA 4.037 4.037 4.074 -0.037 RESID 926 (I): C 175.683 175.683 176.201 -0.518 RESID 926 (I): CA 61.578 61.578 62.093 -0.515 RESID 926 (I): CB 38.547 38.547 38.846 -0.299 RESID 926 (I): H 8.519 8.519 8.426 0.093 RESID 927 (K): N 122.060 122.060 119.036 3.024 RESID 927 (K): HA 4.612 4.612 4.550 0.062 RESID 927 (K): C 175.204 175.204 174.804 0.400 RESID 927 (K): CA 55.597 55.597 55.312 0.285 RESID 927 (K): CB 35.633 35.633 35.459 0.174 RESID 927 (K): H 8.017 8.017 7.477 0.540 RESID 928 (R): N 126.441 126.441 124.811 1.630 RESID 928 (R): HA 4.427 4.427 4.392 0.035 RESID 928 (R): C 173.959 173.959 175.363 -1.404 RESID 928 (R): CA 55.488 55.488 55.281 0.207 RESID 928 (R): CB 29.713 29.713 29.669 0.044 RESID 928 (R): H 8.729 8.729 8.542 0.187 RESID 929 (P): HA 4.513 4.513 4.368 0.145 RESID 929 (P): CA 62.718 62.718 63.245 -0.527 RESID 929 (P): CB 31.616 31.616 31.860 -0.244 N HA C CA CB H RESID 791 (S): 5.018 -0.243 1.661 1.218 -1.623 0.953 RESID 792 (G): 0.819 ----- 0.577 0.606 ----- 0.037 RESID 793 (S): -3.690 -0.296 -0.713 1.160 -1.147 -0.076 RESID 794 (E): -3.545 -0.361 -0.228 0.653 -0.413 -0.184 RESID 795 (M): 1.161 -0.662 -0.145 1.063 -3.564 0.010 RESID 796 (R): 0.621 -0.080 -0.452 0.008 -0.515 -0.370 RESID 797 (P): ----- 0.315 0.705 -0.121 -0.416 ----- RESID 798 (A): -0.775 -0.116 -1.421 0.377 0.469 0.244 RESID 799 (R): -2.188 0.622 1.141 -0.841 0.546 0.740 RESID 800 (A): -1.054 -0.046 0.861 0.008 -0.841 0.315 RESID 801 (K): 3.020 -0.648 -2.234 -0.548 0.100 0.129 RESID 802 (F): -5.890 0.098 -0.290 -3.678 0.286 -0.659 RESID 803 (D): -2.567 -0.395 0.987 1.582 -0.223 0.106 RESID 804 (F): 0.683 0.127 0.219 -0.370 -1.072 0.055 RESID 805 (K): 2.663 -0.210 -0.111 0.132 -1.500 0.092 RESID 806 (A): 0.720 -0.047 1.452 -0.528 1.300 -0.888 RESID 807 (Q): 0.495 -0.062 -0.193 0.037 0.652 0.304 RESID 808 (T): -1.123 0.131 1.046 -0.834 0.905 -0.287 RESID 809 (L): -0.157 0.126 0.418 -0.238 0.019 0.125 RESID 810 (K): -0.049 0.202 -0.067 -0.461 0.657 -0.330 RESID 811 (E): 0.904 0.534 -1.343 -1.289 2.351 -0.090 RESID 812 (L): 1.774 ----- -2.582 -0.967 1.354 1.693 RESID 813 (P): ----- -0.266 1.434 -0.156 -0.784 ----- RESID 814 (L): -2.912 -0.215 1.166 -0.445 0.492 -0.573 RESID 815 (Q): 1.881 0.128 0.246 -0.531 -0.971 0.163 RESID 816 (K): -2.595 -0.643 -0.232 0.296 0.501 -0.010 RESID 817 (G): -0.414 ----- -0.263 0.083 ----- 0.265 RESID 818 (D): 0.346 -0.350 -0.972 1.222 -0.432 0.305 RESID 819 (I): -3.546 0.313 -0.207 -0.541 -0.895 0.124 RESID 820 (V): 2.108 -0.505 -1.109 -0.434 -0.440 0.127 RESID 821 (Y): -1.473 -0.253 -0.484 0.259 -0.226 -0.288 RESID 822 (I): -1.327 -0.735 0.509 0.341 1.052 0.481 RESID 823 (Y): 0.926 -0.035 1.554 0.423 -2.684 1.130 RESID 824 (K): -6.402 0.141 0.034 -0.301 0.445 0.588 RESID 825 (Q): -1.790 0.222 0.588 -0.339 -0.493 0.370 RESID 826 (I): 0.152 -0.427 -0.979 -0.107 -0.722 -0.144 RESID 827 (D): 1.097 -0.477 0.330 0.170 -3.747 -0.103 RESID 828 (Q): -5.540 -0.260 -1.102 -0.990 -0.277 -0.030 RESID 829 (N): 0.885 0.063 2.186 1.093 3.397 0.544 RESID 830 (W): 3.029 -0.162 0.062 0.910 -0.153 0.526 RESID 831 (Y): 3.487 0.106 0.979 0.099 1.722 0.275 RESID 832 (E): -2.463 -0.084 0.761 0.385 0.193 0.290 RESID 833 (G): 3.500 ----- -3.108 1.011 ----- 0.601 RESID 834 (E): -3.363 0.020 -0.404 -0.645 2.200 -0.416 RESID 835 (H): -4.176 -0.376 -0.598 1.368 0.072 -0.791 RESID 836 (H): 0.469 0.145 0.502 -1.603 -0.950 -0.091 RESID 837 (G): 2.171 ----- -0.810 0.479 ----- 0.457 RESID 838 (R): 4.325 -0.125 -0.793 0.750 -2.522 -0.484 RESID 839 (V): 3.117 0.037 1.507 -1.436 0.550 -0.142 RESID 840 (G): -0.522 ----- -0.008 1.074 ----- 0.434 RESID 841 (I): -2.102 1.150 3.161 1.331 0.185 0.963 RESID 842 (F): -2.327 0.319 -1.049 -0.788 -3.854 0.680 RESID 843 (P): ----- -1.101 -0.056 -1.152 -0.513 ----- RESID 844 (R): -4.065 -0.164 0.257 -0.947 0.311 -1.096 RESID 845 (T): -5.082 -0.101 0.099 -1.071 0.315 -0.407 RESID 846 (Y): -1.103 -0.181 0.470 -0.282 -2.231 -0.983 RESID 847 (I): 0.132 -0.177 -0.013 -0.843 -0.060 0.021 RESID 848 (E): 2.903 -0.014 0.103 -0.633 -1.066 -0.123 RESID 849 (L): 1.462 -0.280 1.159 1.699 -1.211 0.289 RESID 850 (L): -1.311 0.485 0.282 -1.915 -0.271 -0.386 RESID 852 (P): ----- -0.098 0.075 0.186 -0.335 ----- RESID 853 (A): -0.853 -0.040 0.249 -0.131 0.123 0.258 RESID 854 (E): 0.868 0.073 0.268 -0.211 1.083 -0.154 RESID 855 (K): 2.585 0.052 -0.727 -0.953 0.631 0.144 RESID 856 (A): 2.345 -0.009 0.745 -0.868 -0.153 0.320 RESID 857 (Q): -0.659 ----- -0.827 -0.555 -0.603 -0.140 RESID 858 (P): ----- -0.012 -0.533 -0.508 -0.160 ----- RESID 859 (K): 6.317 0.305 -0.202 -2.187 2.034 0.147 RESID 860 (K): 2.252 -0.050 -1.629 -0.305 0.284 0.142 RESID 861 (L): 2.058 0.244 -0.417 -2.031 0.330 -0.344 RESID 862 (T): 11.593 0.060 -0.269 0.567 -1.425 0.644 RESID 863 (P): ----- -0.044 0.541 -0.712 0.081 ----- RESID 864 (V): 1.420 -0.345 1.251 0.424 -1.351 0.513 RESID 865 (Q): -0.077 -0.151 1.061 0.017 -1.700 -0.065 RESID 866 (V): -1.096 -0.374 -0.005 1.802 -0.271 -0.257 RESID 867 (L): 0.842 -0.002 -0.883 -0.792 0.507 0.122 RESID 868 (E): 2.330 -0.373 -0.207 -0.156 3.352 0.045 RESID 869 (Y): -3.204 -0.054 2.682 -0.598 -3.096 0.022 RESID 870 (G): -8.792 ----- 2.121 -0.130 ----- 1.003 RESID 871 (E): 3.143 -0.179 -0.904 1.527 0.189 1.402 RESID 872 (A): 4.090 -0.024 -0.797 -1.042 1.795 0.415 RESID 873 (I): -2.505 -0.339 0.883 -0.494 -1.304 -0.330 RESID 874 (A): -1.775 -0.242 0.926 0.586 2.255 0.248 RESID 875 (K): 2.014 0.205 -2.136 -1.646 1.486 0.597 RESID 876 (F): -3.131 0.267 -1.167 -2.623 1.873 -0.053 RESID 877 (N): -3.451 0.088 0.123 -1.205 -0.784 0.013 RESID 878 (F): -1.296 0.079 -0.001 -0.930 -0.307 -0.310 RESID 879 (N): 3.146 -0.019 -0.910 -0.487 0.126 0.242 RESID 880 (G): 0.423 ----- -1.047 0.799 ----- -0.266 RESID 881 (D): 4.497 -0.082 -0.112 1.255 1.514 0.305 RESID 882 (T): -2.613 -0.002 1.798 0.562 0.003 0.227 RESID 883 (Q): -1.049 0.028 -0.490 -0.553 -0.200 0.077 RESID 884 (V): -4.554 0.372 -0.291 -1.803 0.204 -0.680 RESID 885 (E): 2.213 0.329 -0.366 -0.271 2.062 -0.159 RESID 886 (M): 0.868 -0.208 -3.327 -0.455 1.336 0.380 RESID 887 (S): -0.953 -0.596 1.246 0.306 0.196 -0.749 RESID 888 (F): 0.241 -0.447 1.295 -0.625 -1.238 0.745 RESID 889 (R): 2.632 0.281 0.023 -0.736 -0.615 1.435 RESID 890 (K): -1.783 -0.674 -1.354 0.053 0.653 -0.120 RESID 891 (G): -1.431 ----- -0.108 -0.202 ----- -0.179 RESID 892 (E): -2.195 -0.204 -1.638 3.117 0.163 -0.055 RESID 893 (R): 1.303 -0.091 -1.238 -0.799 -0.496 -0.418 RESID 894 (I): 0.208 -0.333 1.045 0.137 0.792 -0.348 RESID 895 (T): 3.496 -0.268 0.027 1.032 -0.726 0.303 RESID 896 (L): -5.518 0.022 -1.450 ----- ----- -0.312 RESID 897 (L): -0.849 -0.164 -1.018 0.021 -0.840 0.412 RESID 898 (R): -8.877 -0.141 -0.396 0.020 -2.408 -0.260 RESID 899 (Q): 0.805 -0.415 -0.250 0.813 -1.251 0.546 RESID 900 (V): 2.348 -0.186 -1.160 0.227 0.462 0.170 RESID 901 (D): 2.539 -0.492 -0.814 0.283 -2.707 0.113 RESID 902 (E): -5.091 -0.391 -0.759 -0.207 -0.159 -0.070 RESID 903 (N): -1.198 0.031 1.748 1.147 3.150 0.215 RESID 904 (W): 2.664 0.040 0.326 0.463 -2.102 0.592 RESID 905 (Y): 4.381 -0.307 1.005 0.014 1.875 0.094 RESID 906 (E): -4.118 0.194 0.919 0.857 -0.802 -0.321 RESID 907 (G): 2.477 ----- -2.367 0.563 ----- 0.900 RESID 908 (R): -2.394 0.073 -0.570 0.040 1.222 0.361 RESID 909 (I): 2.422 0.259 0.468 -1.982 -3.983 -0.672 RESID 910 (P): ----- 0.372 -1.233 -11.687 -1.560 ----- RESID 911 (G): 6.113 ----- -0.459 -0.014 ----- -0.819 RESID 912 (T): -3.042 0.564 -0.124 -3.115 5.576 -0.328 RESID 913 (S): 9.473 0.499 0.230 -3.605 -0.419 -0.163 RESID 914 (R): 5.172 -0.426 0.799 1.203 -3.062 0.787 RESID 915 (Q): 2.121 0.123 0.327 0.770 -1.434 -0.586 RESID 916 (G): 1.205 ----- 0.954 -0.203 ----- 0.203 RESID 917 (I): -2.008 1.578 3.267 1.832 0.705 1.398 RESID 918 (F): -3.116 ----- -1.816 0.695 -1.562 1.093 RESID 919 (P): ----- -0.231 1.516 -0.982 -0.521 ----- RESID 920 (I): 0.320 -0.075 -1.372 -1.351 1.094 -0.008 RESID 921 (T): -9.222 0.344 -0.318 -4.018 0.231 -0.695 RESID 922 (Y): 0.070 -0.074 0.574 1.679 0.570 -0.028 RESID 923 (V): -9.115 0.463 -1.497 -1.831 0.124 -0.100 RESID 924 (D): -4.701 0.152 0.503 1.174 -0.621 -0.342 RESID 925 (V): 3.502 -0.563 0.050 2.249 -0.022 0.389 RESID 926 (I): 1.467 -0.037 -0.518 -0.515 -0.299 0.093 RESID 927 (K): 3.024 0.062 0.400 0.285 0.174 0.540 RESID 928 (R): 1.630 0.035 -1.404 0.207 0.044 0.187 RESID 929 (P): ----- 0.145 ----- -0.527 -0.244 ----- DATA CS_STAT_INFO N RMS: 3.381 ppm Count: 129 Average Difference: 0.091 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 147 Average Difference: 0.058 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 137 Average Difference: 0.038 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 138 Average Difference: 0.248 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 127 Average Difference: 0.130 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 129 Average Difference: -0.101 +/- 0.501 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.717 -0.321 RESID 790 (M): CA 55.378 55.378 55.109 0.269 RESID 790 (M): CB 32.960 32.960 33.124 -0.164 RESID 791 (S): N 118.373 118.373 118.311 0.062 RESID 791 (S): HA 4.362 4.362 4.685 -0.323 RESID 791 (S): C 175.043 175.043 175.433 -0.390 RESID 791 (S): CA 58.532 58.532 58.281 0.251 RESID 791 (S): CB 63.749 63.749 64.851 -1.102 RESID 791 (S): H 8.657 8.657 8.697 -0.040 RESID 792 (G): N 111.254 111.254 111.408 -0.154 RESID 792 (G): C 174.362 174.362 174.432 -0.070 RESID 792 (G): CA 45.539 45.539 45.239 0.300 RESID 792 (G): H 8.560 8.560 8.593 -0.033 RESID 793 (S): N 115.369 115.369 115.604 -0.235 RESID 793 (S): HA 4.409 4.409 4.721 -0.312 RESID 793 (S): C 174.396 174.396 172.711 1.685 RESID 793 (S): CA 58.485 58.485 58.206 0.279 RESID 793 (S): CB 63.845 63.845 64.182 -0.337 RESID 793 (S): H 8.102 8.102 7.772 0.330 RESID 794 (E): N 122.660 122.660 123.815 -1.155 RESID 794 (E): HA 4.210 4.210 4.699 -0.489 RESID 794 (E): C 175.970 175.970 174.454 1.516 RESID 794 (E): CA 56.849 56.849 55.961 0.888 RESID 794 (E): CB 30.261 30.261 31.787 -1.526 RESID 794 (E): H 8.565 8.565 8.534 0.031 RESID 795 (M): N 119.544 119.544 120.354 -0.810 RESID 795 (M): HA 4.653 4.653 5.565 -0.912 RESID 795 (M): C 175.590 175.590 175.939 -0.349 RESID 795 (M): CA 55.135 55.135 54.808 0.327 RESID 795 (M): CB 32.378 32.378 37.429 -5.051 RESID 795 (M): H 8.156 8.156 8.741 -0.585 RESID 796 (R): N 122.177 122.177 120.807 1.370 RESID 796 (R): HA 4.911 4.911 5.067 -0.156 RESID 796 (R): C 173.378 173.378 174.111 -0.733 RESID 796 (R): CA 52.935 52.935 53.138 -0.202 RESID 796 (R): CB 32.172 32.172 32.270 -0.098 RESID 796 (R): H 8.358 8.358 8.721 -0.363 RESID 797 (P): HA 4.696 4.696 4.433 0.263 RESID 797 (P): C 175.805 175.805 175.379 0.426 RESID 797 (P): CA 62.157 62.157 62.328 -0.171 RESID 797 (P): CB 32.377 32.377 31.584 0.793 RESID 798 (A): N 123.383 123.383 127.718 -4.335 RESID 798 (A): HA 4.699 4.699 5.092 -0.393 RESID 798 (A): C 173.534 173.534 175.354 -1.820 RESID 798 (A): CA 50.823 50.823 49.730 1.093 RESID 798 (A): CB 23.723 23.723 22.690 1.033 RESID 798 (A): H 8.820 8.820 8.926 -0.106 RESID 799 (R): N 118.968 118.968 122.620 -3.652 RESID 799 (R): HA 5.341 5.341 4.732 0.609 RESID 799 (R): C 176.215 176.215 174.822 1.393 RESID 799 (R): CA 53.122 53.122 54.002 -0.880 RESID 799 (R): CB 34.439 34.439 34.114 0.325 RESID 799 (R): H 8.803 8.803 8.379 0.424 RESID 800 (A): N 128.073 128.073 129.253 -1.180 RESID 800 (A): HA 4.537 4.537 4.645 -0.108 RESID 800 (A): C 178.146 178.146 177.276 0.870 RESID 800 (A): CA 52.208 52.208 51.496 0.712 RESID 800 (A): CB 18.654 18.654 19.406 -0.752 RESID 800 (A): H 9.037 9.037 8.397 0.640 RESID 801 (K): N 127.334 127.334 125.815 1.519 RESID 801 (K): HA 3.758 3.758 4.226 -0.468 RESID 801 (K): C 174.213 174.213 176.628 -2.415 RESID 801 (K): CA 57.344 57.344 58.987 -1.643 RESID 801 (K): CB 33.647 33.647 33.332 0.315 RESID 801 (K): H 9.291 9.291 8.910 0.381 RESID 802 (F): N 111.696 111.696 115.833 -4.137 RESID 802 (F): HA 4.741 4.741 4.701 0.040 RESID 802 (F): C 173.408 173.408 173.504 -0.096 RESID 802 (F): CA 53.369 53.369 56.014 -2.645 RESID 802 (F): CB 43.242 43.242 43.031 0.211 RESID 802 (F): H 7.069 7.069 7.594 -0.525 RESID 803 (D): N 117.498 117.498 119.505 -2.007 RESID 803 (D): HA 4.524 4.524 4.615 -0.091 RESID 803 (D): C 175.782 175.782 174.346 1.436 RESID 803 (D): CA 54.726 54.726 53.252 1.474 RESID 803 (D): CB 41.154 41.154 41.661 -0.507 RESID 803 (D): H 8.339 8.339 6.774 1.565 RESID 804 (F): N 123.264 123.264 123.389 -0.125 RESID 804 (F): HA 4.992 4.992 4.757 0.235 RESID 804 (F): C 173.750 173.750 173.731 0.019 RESID 804 (F): CA 56.221 56.221 56.655 -0.434 RESID 804 (F): CB 42.132 42.132 42.817 -0.685 RESID 804 (F): H 9.223 9.223 9.078 0.145 RESID 805 (K): N 129.548 129.548 128.595 0.953 RESID 805 (K): HA 4.121 4.121 4.219 -0.098 RESID 805 (K): C 174.042 174.042 174.553 -0.511 RESID 805 (K): CA 54.368 54.368 54.935 -0.567 RESID 805 (K): CB 31.781 31.781 33.134 -1.353 RESID 805 (K): H 8.125 8.125 8.105 0.020 RESID 806 (A): N 127.231 127.231 127.502 -0.271 RESID 806 (A): HA 3.882 3.882 4.097 -0.215 RESID 806 (A): C 178.066 178.066 177.286 0.780 RESID 806 (A): CA 51.598 51.598 52.193 -0.595 RESID 806 (A): CB 20.505 20.505 19.378 1.127 RESID 806 (A): H 7.291 7.291 8.241 -0.950 RESID 807 (Q): N 121.482 121.482 121.326 0.156 RESID 807 (Q): HA 4.326 4.326 4.359 -0.033 RESID 807 (Q): C 175.927 175.927 175.984 -0.057 RESID 807 (Q): CA 56.206 56.206 56.398 -0.192 RESID 807 (Q): CB 30.942 30.942 29.748 1.194 RESID 807 (Q): H 9.375 9.375 9.364 0.011 RESID 808 (T): N 108.842 108.842 109.236 -0.394 RESID 808 (T): HA 4.661 4.661 4.591 0.070 RESID 808 (T): C 175.262 175.262 174.964 0.298 RESID 808 (T): CA 59.313 59.313 59.896 -0.583 RESID 808 (T): CB 71.810 71.810 71.476 0.334 RESID 808 (T): H 7.472 7.472 7.319 0.153 RESID 809 (L): N 119.518 119.518 120.463 -0.945 RESID 809 (L): HA 4.200 4.200 4.101 0.099 RESID 809 (L): C 177.895 177.895 177.385 0.510 RESID 809 (L): CA 57.087 57.087 57.655 -0.568 RESID 809 (L): CB 41.901 41.901 41.590 0.311 RESID 809 (L): H 8.387 8.387 8.542 -0.155 RESID 810 (K): N 115.587 115.587 115.995 -0.408 RESID 810 (K): HA 4.230 4.230 4.134 0.096 RESID 810 (K): C 177.172 177.172 176.682 0.490 RESID 810 (K): CA 56.807 56.807 57.576 -0.769 RESID 810 (K): CB 33.059 33.059 32.548 0.510 RESID 810 (K): H 7.707 7.707 8.231 -0.524 RESID 811 (E): N 119.522 119.522 117.625 1.897 RESID 811 (E): HA 4.699 4.699 4.684 0.015 RESID 811 (E): C 174.240 174.240 175.260 -1.020 RESID 811 (E): CA 55.419 55.419 55.432 -0.013 RESID 811 (E): CB 32.354 32.354 30.602 1.752 RESID 811 (E): H 7.244 7.244 7.510 -0.266 RESID 812 (L): N 126.910 126.910 123.161 3.749 RESID 812 (L): C 172.269 172.269 175.967 -3.698 RESID 812 (L): CA 50.511 50.511 51.528 -1.017 RESID 812 (L): CB 45.092 45.092 42.407 2.686 RESID 812 (L): H 9.168 9.168 8.593 0.575 RESID 813 (P): HA 4.437 4.437 4.637 -0.200 RESID 813 (P): C 176.755 176.755 175.425 1.330 RESID 813 (P): CA 62.546 62.546 62.228 0.318 RESID 813 (P): CB 31.975 31.975 32.576 -0.601 RESID 814 (L): N 118.726 118.726 122.099 -3.373 RESID 814 (L): HA 4.646 4.646 4.632 0.014 RESID 814 (L): C 176.452 176.452 175.151 1.301 RESID 814 (L): CA 53.391 53.391 53.537 -0.146 RESID 814 (L): CB 46.896 46.896 46.099 0.797 RESID 814 (L): H 8.532 8.532 8.898 -0.366 RESID 815 (Q): N 123.473 123.473 121.478 1.995 RESID 815 (Q): HA 4.751 4.751 4.469 0.282 RESID 815 (Q): C 174.820 174.820 174.516 0.304 RESID 815 (Q): CA 53.336 53.336 53.722 -0.386 RESID 815 (Q): CB 31.094 31.094 31.958 -0.864 RESID 815 (Q): H 8.938 8.938 8.548 0.390 RESID 816 (K): N 122.982 122.982 123.529 -0.547 RESID 816 (K): HA 3.115 3.115 3.910 -0.795 RESID 816 (K): C 177.030 177.030 177.506 -0.476 RESID 816 (K): CA 58.676 58.676 57.580 1.096 RESID 816 (K): CB 32.242 32.242 31.142 1.100 RESID 816 (K): H 8.888 8.888 8.774 0.114 RESID 817 (G): N 115.370 115.370 113.215 2.155 RESID 817 (G): C 174.271 174.271 174.198 0.073 RESID 817 (G): CA 44.661 44.661 44.675 -0.014 RESID 817 (G): H 8.870 8.870 8.862 0.008 RESID 818 (D): N 123.102 123.102 123.128 -0.026 RESID 818 (D): HA 4.329 4.329 4.595 -0.266 RESID 818 (D): C 175.076 175.076 176.125 -1.049 RESID 818 (D): CA 55.595 55.595 54.408 1.187 RESID 818 (D): CB 41.538 41.538 41.513 0.025 RESID 818 (D): H 8.468 8.468 8.263 0.205 RESID 819 (I): N 121.053 121.053 124.790 -3.737 RESID 819 (I): HA 4.820 4.820 4.481 0.339 RESID 819 (I): C 175.630 175.630 175.826 -0.196 RESID 819 (I): CA 58.602 58.602 59.367 -0.765 RESID 819 (I): CB 36.541 36.541 37.367 -0.826 RESID 819 (I): H 8.286 8.286 8.227 0.059 RESID 820 (V): N 124.554 124.554 120.287 4.267 RESID 820 (V): HA 4.679 4.679 5.025 -0.346 RESID 820 (V): C 172.751 172.751 173.863 -1.112 RESID 820 (V): CA 57.861 57.861 59.504 -1.643 RESID 820 (V): CB 34.372 34.372 35.617 -1.245 RESID 820 (V): H 8.717 8.717 8.902 -0.185 RESID 821 (Y): N 120.296 120.296 121.506 -1.210 RESID 821 (Y): HA 4.803 4.803 5.298 -0.495 RESID 821 (Y): C 175.760 175.760 176.551 -0.791 RESID 821 (Y): CA 56.838 56.838 56.383 0.455 RESID 821 (Y): CB 40.132 40.132 40.104 0.028 RESID 821 (Y): H 8.360 8.360 8.855 -0.495 RESID 822 (I): N 123.440 123.440 125.047 -1.607 RESID 822 (I): HA 3.865 3.865 4.565 -0.700 RESID 822 (I): C 176.541 176.541 175.709 0.832 RESID 822 (I): CA 62.327 62.327 62.047 0.280 RESID 822 (I): CB 39.429 39.429 38.520 0.909 RESID 822 (I): H 8.991 8.991 8.436 0.555 RESID 823 (Y): N 127.197 127.197 123.761 3.436 RESID 823 (Y): HA 5.068 5.068 5.126 -0.058 RESID 823 (Y): C 176.327 176.327 174.480 1.847 RESID 823 (Y): CA 56.331 56.331 55.917 0.414 RESID 823 (Y): CB 38.285 38.285 41.399 -3.114 RESID 823 (Y): H 9.699 9.699 8.195 1.504 RESID 824 (K): N 113.691 113.691 120.132 -6.441 RESID 824 (K): HA 4.664 4.664 4.214 0.450 RESID 824 (K): C 174.044 174.044 173.566 0.478 RESID 824 (K): CA 55.301 55.301 56.037 -0.736 RESID 824 (K): CB 35.104 35.104 34.952 0.152 RESID 824 (K): H 7.904 7.904 7.006 0.898 RESID 825 (Q): N 122.998 122.998 126.019 -3.021 RESID 825 (Q): HA 4.614 4.614 3.868 0.746 RESID 825 (Q): C 175.372 175.372 174.772 0.600 RESID 825 (Q): CA 55.970 55.970 54.857 1.113 RESID 825 (Q): CB 29.014 29.014 28.822 0.192 RESID 825 (Q): H 9.091 9.091 8.551 0.540 RESID 826 (I): N 126.911 126.911 126.601 0.310 RESID 826 (I): HA 3.950 3.950 3.826 0.124 RESID 826 (I): C 175.447 175.447 176.750 -1.303 RESID 826 (I): CA 62.062 62.062 63.327 -1.265 RESID 826 (I): CB 38.179 38.179 38.305 -0.126 RESID 826 (I): H 8.356 8.356 8.411 -0.055 RESID 827 (D): N 118.575 118.575 115.989 2.586 RESID 827 (D): HA 4.419 4.419 4.828 -0.409 RESID 827 (D): C 175.673 175.673 175.117 0.556 RESID 827 (D): CA 53.255 53.255 52.571 0.684 RESID 827 (D): CB 40.120 40.120 43.177 -3.057 RESID 827 (D): H 7.952 7.952 8.173 -0.221 RESID 828 (Q): N 113.633 113.633 118.325 -4.692 RESID 828 (Q): HA 3.872 3.872 4.193 -0.321 RESID 828 (Q): C 175.745 175.745 176.864 -1.119 RESID 828 (Q): CA 58.261 58.261 58.851 -0.590 RESID 828 (Q): CB 28.498 28.498 28.596 -0.098 RESID 828 (Q): H 8.468 8.468 8.432 0.036 RESID 829 (N): N 114.412 114.412 115.589 -1.177 RESID 829 (N): HA 4.742 4.742 4.689 0.053 RESID 829 (N): C 175.652 175.652 173.643 2.009 RESID 829 (N): CA 53.641 53.641 53.118 0.522 RESID 829 (N): CB 41.815 41.815 39.206 2.609 RESID 829 (N): H 8.799 8.799 8.063 0.736 RESID 830 (W): N 121.661 121.661 118.655 3.006 RESID 830 (W): HA 4.810 4.810 5.077 -0.267 RESID 830 (W): C 175.077 175.077 175.131 -0.054 RESID 830 (W): CA 57.290 57.290 54.640 2.650 RESID 830 (W): CB 32.570 32.570 30.404 2.166 RESID 830 (W): H 8.033 8.033 7.456 0.577 RESID 831 (Y): N 120.163 120.163 121.133 -0.970 RESID 831 (Y): HA 5.045 5.045 4.628 0.417 RESID 831 (Y): C 173.672 173.672 173.123 0.549 RESID 831 (Y): CA 56.372 56.372 56.935 -0.563 RESID 831 (Y): CB 42.726 42.726 43.168 -0.442 RESID 831 (Y): H 8.721 8.721 9.425 -0.704 RESID 832 (E): N 117.935 117.935 120.431 -2.496 RESID 832 (E): HA 4.937 4.937 4.622 0.315 RESID 832 (E): C 176.121 176.121 174.647 1.474 RESID 832 (E): CA 54.404 54.404 53.902 0.502 RESID 832 (E): CB 33.955 33.955 33.842 0.113 RESID 832 (E): H 8.696 8.696 8.038 0.658 RESID 833 (G): N 115.171 115.171 111.191 3.980 RESID 833 (G): C 168.962 168.962 171.955 -2.993 RESID 833 (G): CA 46.623 46.623 45.614 1.008 RESID 833 (G): H 9.063 9.063 8.098 0.965 RESID 834 (E): N 117.849 117.849 120.620 -2.771 RESID 834 (E): HA 5.689 5.689 5.577 0.112 RESID 834 (E): C 175.077 175.077 175.406 -0.329 RESID 834 (E): CA 53.966 53.966 54.553 -0.587 RESID 834 (E): CB 35.044 35.044 33.208 1.836 RESID 834 (E): H 8.708 8.708 9.196 -0.488 RESID 835 (H): N 120.973 120.973 124.419 -3.446 RESID 835 (H): HA 4.834 4.834 5.252 -0.418 RESID 835 (H): C 174.509 174.509 175.293 -0.784 RESID 835 (H): CA 56.249 56.249 54.853 1.396 RESID 835 (H): CB 33.211 33.211 32.784 0.427 RESID 835 (H): H 8.799 8.799 9.431 -0.632 RESID 836 (H): N 125.728 125.728 126.778 -1.050 RESID 836 (H): HA 4.166 4.166 4.082 0.084 RESID 836 (H): C 175.012 175.012 174.583 0.429 RESID 836 (H): CA 55.689 55.689 56.462 -0.773 RESID 836 (H): CB 27.994 27.994 29.055 -1.061 RESID 836 (H): H 9.163 9.163 9.446 -0.283 RESID 837 (G): N 104.909 104.909 101.924 2.985 RESID 837 (G): C 173.235 173.235 174.494 -1.259 RESID 837 (G): CA 45.654 45.654 45.247 0.407 RESID 837 (G): H 9.070 9.070 8.592 0.478 RESID 838 (R): N 122.925 122.925 119.090 3.835 RESID 838 (R): HA 4.593 4.593 4.660 -0.067 RESID 838 (R): C 173.682 173.682 174.170 -0.488 RESID 838 (R): CA 54.881 54.881 54.213 0.668 RESID 838 (R): CB 32.058 32.058 32.630 -0.572 RESID 838 (R): H 7.814 7.814 7.981 -0.167 RESID 839 (V): N 123.572 123.572 120.180 3.392 RESID 839 (V): HA 5.134 5.134 5.417 -0.283 RESID 839 (V): C 177.296 177.296 175.392 1.904 RESID 839 (V): CA 60.200 60.200 59.754 0.446 RESID 839 (V): CB 33.994 33.994 35.038 -1.044 RESID 839 (V): H 8.360 8.360 8.295 0.065 RESID 840 (G): N 114.006 114.006 115.551 -1.545 RESID 840 (G): C 171.246 171.246 171.843 -0.597 RESID 840 (G): CA 45.896 45.896 45.019 0.877 RESID 840 (G): H 8.951 8.951 8.352 0.599 RESID 841 (I): N 112.496 112.496 115.537 -3.041 RESID 841 (I): HA 5.881 5.881 4.796 1.085 RESID 841 (I): C 176.120 176.120 173.946 2.174 RESID 841 (I): CA 59.367 59.367 58.757 0.611 RESID 841 (I): CB 40.917 40.917 41.920 -1.003 RESID 841 (I): H 8.434 8.434 7.970 0.464 RESID 842 (F): N 116.289 116.289 116.896 -0.607 RESID 842 (F): HA 4.971 4.971 4.694 0.277 RESID 842 (F): C 171.777 171.777 172.420 -0.643 RESID 842 (F): CA 54.265 54.265 54.896 -0.631 RESID 842 (F): CB 37.515 37.515 39.354 -1.839 RESID 842 (F): H 8.408 8.408 8.174 0.234 RESID 843 (P): HA 3.934 3.934 5.247 -1.313 RESID 843 (P): C 178.228 178.228 178.057 0.171 RESID 843 (P): CA 61.613 61.613 62.584 -0.971 RESID 843 (P): CB 31.395 31.395 32.337 -0.942 RESID 844 (R): N 122.291 122.291 123.377 -1.086 RESID 844 (R): HA 3.944 3.944 4.073 -0.129 RESID 844 (R): C 178.171 178.171 176.647 1.524 RESID 844 (R): CA 58.618 58.618 58.616 0.002 RESID 844 (R): CB 30.297 30.297 28.857 1.440 RESID 844 (R): H 7.906 7.906 8.469 -0.563 RESID 845 (T): N 105.068 105.068 110.887 -5.819 RESID 845 (T): HA 4.159 4.159 4.176 -0.017 RESID 845 (T): C 175.363 175.363 174.212 1.151 RESID 845 (T): CA 63.035 63.035 63.655 -0.620 RESID 845 (T): CB 69.022 69.022 69.535 -0.513 RESID 845 (T): H 7.907 7.907 7.959 -0.052 RESID 846 (Y): N 118.977 118.977 120.968 -1.991 RESID 846 (Y): HA 4.535 4.535 4.672 -0.137 RESID 846 (Y): C 174.917 174.917 174.624 0.293 RESID 846 (Y): CA 58.751 58.751 58.962 -0.211 RESID 846 (Y): CB 38.055 38.055 39.311 -1.256 RESID 846 (Y): H 7.611 7.611 7.760 -0.149 RESID 847 (I): N 113.230 113.230 112.852 0.378 RESID 847 (I): HA 5.099 5.099 5.282 -0.183 RESID 847 (I): C 174.141 174.141 174.157 -0.016 RESID 847 (I): CA 57.454 57.454 58.119 -0.665 RESID 847 (I): CB 42.191 42.191 42.523 -0.332 RESID 847 (I): H 7.390 7.390 7.293 0.097 RESID 848 (E): N 121.909 121.909 121.147 0.762 RESID 848 (E): HA 4.548 4.548 4.653 -0.105 RESID 848 (E): C 175.193 175.193 175.241 -0.048 RESID 848 (E): CA 53.664 53.664 54.541 -0.877 RESID 848 (E): CB 32.624 32.624 32.964 -0.340 RESID 848 (E): H 8.786 8.786 8.676 0.110 RESID 849 (L): N 126.431 126.431 128.247 -1.816 RESID 849 (L): HA 4.091 4.091 4.173 -0.082 RESID 849 (L): C 177.019 177.019 176.799 0.220 RESID 849 (L): CA 55.667 55.667 55.435 0.232 RESID 849 (L): CB 41.542 41.542 42.001 -0.459 RESID 849 (L): H 8.730 8.730 8.661 0.069 RESID 850 (L): N 123.942 123.942 124.007 -0.065 RESID 850 (L): HA 4.562 4.562 4.083 0.479 RESID 850 (L): C 174.453 174.453 174.253 0.200 RESID 850 (L): CA 52.805 52.805 54.648 -1.843 RESID 850 (L): CB 40.963 40.963 41.168 -0.205 RESID 850 (L): H 7.846 7.846 8.563 -0.717 RESID 852 (P): HA 4.329 4.329 4.217 0.112 RESID 852 (P): C 176.580 176.580 176.587 -0.007 RESID 852 (P): CA 62.903 62.903 63.437 -0.534 RESID 852 (P): CB 31.765 31.765 31.912 -0.147 RESID 853 (A): N 124.102 124.102 119.150 4.952 RESID 853 (A): HA 4.240 4.240 4.172 0.068 RESID 853 (A): C 177.767 177.767 176.672 1.095 RESID 853 (A): CA 52.258 52.258 52.286 -0.028 RESID 853 (A): CB 19.516 19.516 18.013 1.503 RESID 853 (A): H 8.354 8.354 8.073 0.281 RESID 854 (E): N 120.540 120.540 120.462 0.078 RESID 854 (E): HA 4.203 4.203 4.301 -0.098 RESID 854 (E): C 176.402 176.402 176.778 -0.376 RESID 854 (E): CA 56.380 56.380 55.721 0.659 RESID 854 (E): CB 30.432 30.432 29.916 0.516 RESID 854 (E): H 8.348 8.348 8.278 0.070 RESID 855 (K): N 122.717 122.717 121.601 1.116 RESID 855 (K): HA 4.215 4.215 3.954 0.261 RESID 855 (K): C 176.078 176.078 176.278 -0.200 RESID 855 (K): CA 56.018 56.018 57.430 -1.412 RESID 855 (K): CB 33.187 33.187 30.744 2.443 RESID 855 (K): H 8.305 8.305 8.887 -0.582 RESID 856 (A): N 125.584 125.584 120.721 4.863 RESID 856 (A): HA 4.241 4.241 4.093 0.148 RESID 856 (A): C 177.276 177.276 177.988 -0.712 RESID 856 (A): CA 52.046 52.046 54.104 -2.058 RESID 856 (A): CB 19.294 19.294 19.188 0.106 RESID 856 (A): H 8.219 8.219 8.038 0.181 RESID 857 (Q): N 121.223 121.223 117.890 3.333 RESID 857 (Q): C 173.964 173.964 173.156 0.808 RESID 857 (Q): CA 53.490 53.490 52.277 1.213 RESID 857 (Q): CB 29.040 29.040 29.161 -0.121 RESID 857 (Q): H 8.333 8.333 8.209 0.124 RESID 858 (P): HA 4.338 4.338 4.346 -0.008 RESID 858 (P): C 176.696 176.696 176.497 0.199 RESID 858 (P): CA 62.910 62.910 63.218 -0.308 RESID 858 (P): CB 32.075 32.075 32.645 -0.570 RESID 859 (K): N 121.891 121.891 122.532 -0.641 RESID 859 (K): HA 4.190 4.190 4.431 -0.241 RESID 859 (K): C 176.382 176.382 177.468 -1.086 RESID 859 (K): CA 56.130 56.130 56.808 -0.678 RESID 859 (K): CB 33.070 33.070 33.101 -0.031 RESID 859 (K): H 8.355 8.355 8.320 0.035 RESID 860 (K): N 123.002 123.002 120.232 2.770 RESID 860 (K): HA 4.245 4.245 4.188 0.057 RESID 860 (K): C 176.131 176.131 176.609 -0.478 RESID 860 (K): CA 55.852 55.852 57.465 -1.613 RESID 860 (K): CB 33.148 33.148 32.589 0.559 RESID 860 (K): H 8.267 8.267 7.801 0.466 RESID 861 (L): N 124.576 124.576 122.097 2.479 RESID 861 (L): HA 4.356 4.356 4.176 0.180 RESID 861 (L): C 177.069 177.069 177.158 -0.089 RESID 861 (L): CA 54.795 54.795 55.589 -0.794 RESID 861 (L): CB 42.350 42.350 40.410 1.940 RESID 861 (L): H 8.316 8.316 7.869 0.447 RESID 862 (T): N 117.878 117.878 119.570 -1.692 RESID 862 (T): HA 4.729 4.729 4.564 0.165 RESID 862 (T): C 172.639 172.639 173.509 -0.870 RESID 862 (T): CA 59.644 59.644 60.271 -0.627 RESID 862 (T): CB 69.476 69.476 68.853 0.623 RESID 862 (T): H 8.162 8.162 7.821 0.341 RESID 863 (P): HA 4.368 4.368 4.628 -0.260 RESID 863 (P): C 176.753 176.753 175.471 1.282 RESID 863 (P): CA 63.192 63.192 62.833 0.359 RESID 863 (P): CB 32.058 32.058 32.266 -0.208 RESID 864 (V): N 120.359 120.359 117.753 2.606 RESID 864 (V): HA 3.985 3.985 4.631 -0.646 RESID 864 (V): C 175.964 175.964 174.856 1.108 RESID 864 (V): CA 62.342 62.342 60.868 1.474 RESID 864 (V): CB 32.521 32.521 34.799 -2.278 RESID 864 (V): H 8.102 8.102 8.587 -0.485 RESID 865 (Q): N 124.642 124.642 120.885 3.757 RESID 865 (Q): HA 4.286 4.286 4.713 -0.427 RESID 865 (Q): C 175.443 175.443 174.495 0.948 RESID 865 (Q): CA 55.595 55.595 54.834 0.761 RESID 865 (Q): CB 29.739 29.739 31.823 -2.084 RESID 865 (Q): H 8.333 8.333 8.281 0.052 RESID 866 (V): N 123.436 123.436 123.062 0.374 RESID 866 (V): HA 3.969 3.969 4.434 -0.465 RESID 866 (V): C 175.685 175.685 175.127 0.558 RESID 866 (V): CA 62.398 62.398 61.788 0.610 RESID 866 (V): CB 32.832 32.832 32.580 0.252 RESID 866 (V): H 8.189 8.189 8.592 -0.404 RESID 867 (L): N 127.515 127.515 124.200 3.315 RESID 867 (L): HA 4.262 4.262 4.973 -0.711 RESID 867 (L): C 177.037 177.037 176.756 0.281 RESID 867 (L): CA 55.688 55.688 54.956 0.732 RESID 867 (L): CB 42.552 42.552 42.682 -0.130 RESID 867 (L): H 8.679 8.679 8.446 0.233 RESID 868 (E): N 120.794 120.794 118.807 1.987 RESID 868 (E): HA 4.219 4.219 3.937 0.282 RESID 868 (E): C 175.353 175.353 176.381 -1.028 RESID 868 (E): CA 55.753 55.753 58.136 -2.383 RESID 868 (E): CB 31.419 31.419 29.904 1.515 RESID 868 (E): H 8.272 8.272 8.395 -0.123 RESID 869 (Y): N 121.165 121.165 115.937 5.228 RESID 869 (Y): HA 4.700 4.700 4.773 -0.073 RESID 869 (Y): C 176.824 176.824 176.119 0.705 RESID 869 (Y): CA 56.809 56.809 56.858 -0.049 RESID 869 (Y): CB 38.650 38.650 41.049 -2.399 RESID 869 (Y): H 8.003 8.003 7.618 0.385 RESID 870 (G): N 104.958 104.958 109.155 -4.197 RESID 870 (G): C 173.846 173.846 173.715 0.131 RESID 870 (G): CA 44.219 44.219 44.367 -0.148 RESID 870 (G): H 8.590 8.590 8.408 0.182 RESID 871 (E): N 122.341 122.341 118.898 3.443 RESID 871 (E): HA 5.222 5.222 5.302 -0.080 RESID 871 (E): C 173.827 173.827 174.750 -0.923 RESID 871 (E): CA 55.859 55.859 54.696 1.163 RESID 871 (E): CB 34.934 34.934 34.170 0.763 RESID 871 (E): H 9.246 9.246 7.818 1.428 RESID 872 (A): N 126.709 126.709 123.733 2.976 RESID 872 (A): HA 5.104 5.104 5.241 -0.137 RESID 872 (A): C 174.022 174.022 174.757 -0.735 RESID 872 (A): CA 50.135 50.135 51.266 -1.131 RESID 872 (A): CB 24.498 24.498 22.752 1.746 RESID 872 (A): H 9.266 9.266 8.965 0.301 RESID 873 (I): N 118.554 118.554 121.076 -2.522 RESID 873 (I): HA 4.614 4.614 4.945 -0.331 RESID 873 (I): C 176.132 176.132 175.405 0.727 RESID 873 (I): CA 58.788 58.788 59.407 -0.619 RESID 873 (I): CB 40.630 40.630 41.918 -1.288 RESID 873 (I): H 8.522 8.522 8.140 0.382 RESID 874 (A): N 129.739 129.739 131.395 -1.656 RESID 874 (A): HA 4.037 4.037 4.232 -0.195 RESID 874 (A): C 178.259 178.259 177.461 0.798 RESID 874 (A): CA 53.337 53.337 52.725 0.612 RESID 874 (A): CB 21.278 21.278 19.054 2.224 RESID 874 (A): H 8.608 8.608 8.315 0.293 RESID 875 (K): N 127.308 127.308 124.922 2.386 RESID 875 (K): HA 4.024 4.024 3.808 0.216 RESID 875 (K): C 174.098 174.098 176.214 -2.116 RESID 875 (K): CA 57.099 57.099 58.549 -1.450 RESID 875 (K): CB 33.984 33.984 32.461 1.523 RESID 875 (K): H 9.298 9.298 8.218 1.080 RESID 876 (F): N 113.423 113.423 116.978 -3.555 RESID 876 (F): HA 4.911 4.911 4.597 0.314 RESID 876 (F): C 174.050 174.050 175.243 -1.193 RESID 876 (F): CA 53.845 53.845 56.634 -2.789 RESID 876 (F): CB 43.742 43.742 41.142 2.600 RESID 876 (F): H 7.328 7.328 7.390 -0.062 RESID 877 (N): N 116.437 116.437 121.484 -5.047 RESID 877 (N): HA 4.789 4.789 4.633 0.156 RESID 877 (N): C 174.454 174.454 174.359 0.095 RESID 877 (N): CA 53.535 53.535 54.065 -0.530 RESID 877 (N): CB 38.207 38.207 38.890 -0.683 RESID 877 (N): H 8.666 8.666 8.642 0.024 RESID 878 (F): N 123.179 123.179 127.955 -4.776 RESID 878 (F): HA 4.665 4.665 4.836 -0.171 RESID 878 (F): C 173.027 173.027 172.596 0.431 RESID 878 (F): CA 56.104 56.104 56.405 -0.301 RESID 878 (F): CB 42.086 42.086 42.962 -0.876 RESID 878 (F): H 8.433 8.433 8.728 -0.295 RESID 879 (N): N 127.113 127.113 122.822 4.291 RESID 879 (N): HA 4.562 4.562 4.430 0.132 RESID 879 (N): C 173.174 173.174 173.388 -0.214 RESID 879 (N): CA 50.930 50.930 50.662 0.268 RESID 879 (N): CB 39.387 39.387 39.858 -0.471 RESID 879 (N): H 8.000 8.000 7.716 0.284 RESID 880 (G): N 110.949 110.949 107.444 3.505 RESID 880 (G): C 173.383 173.383 174.090 -0.707 RESID 880 (G): CA 45.658 45.658 44.506 1.152 RESID 880 (G): H 7.997 7.997 8.170 -0.173 RESID 881 (D): N 122.408 122.408 123.005 -0.597 RESID 881 (D): HA 4.633 4.633 4.811 -0.178 RESID 881 (D): C 176.286 176.286 176.445 -0.159 RESID 881 (D): CA 55.196 55.196 55.137 0.059 RESID 881 (D): CB 43.140 43.140 42.068 1.072 RESID 881 (D): H 8.796 8.796 8.473 0.323 RESID 882 (T): N 108.354 108.354 110.353 -1.999 RESID 882 (T): HA 4.583 4.583 4.722 -0.139 RESID 882 (T): C 175.948 175.948 175.502 0.446 RESID 882 (T): CA 60.352 60.352 60.083 0.269 RESID 882 (T): CB 71.649 71.649 71.494 0.155 RESID 882 (T): H 7.541 7.541 7.555 -0.014 RESID 883 (Q): N 118.622 118.622 119.144 -0.522 RESID 883 (Q): HA 4.152 4.152 4.129 0.023 RESID 883 (Q): C 176.478 176.478 176.410 0.068 RESID 883 (Q): CA 58.196 58.196 58.607 -0.411 RESID 883 (Q): CB 28.669 28.669 28.374 0.295 RESID 883 (Q): H 8.710 8.710 8.716 -0.006 RESID 884 (V): N 111.473 111.473 113.765 -2.292 RESID 884 (V): HA 4.207 4.207 3.896 0.311 RESID 884 (V): C 176.430 176.430 175.838 0.592 RESID 884 (V): CA 62.293 62.293 63.687 -1.394 RESID 884 (V): CB 31.924 31.924 31.214 0.710 RESID 884 (V): H 7.260 7.260 8.037 -0.777 RESID 885 (E): N 121.794 121.794 119.318 2.476 RESID 885 (E): HA 4.908 4.908 4.772 0.136 RESID 885 (E): C 175.369 175.369 175.840 -0.471 RESID 885 (E): CA 55.310 55.310 55.096 0.214 RESID 885 (E): CB 31.789 31.789 30.839 0.950 RESID 885 (E): H 7.455 7.455 7.685 -0.230 RESID 886 (M): N 125.473 125.473 123.590 1.883 RESID 886 (M): HA 4.534 4.534 4.749 -0.215 RESID 886 (M): C 172.841 172.841 176.036 -3.195 RESID 886 (M): CA 54.129 54.129 54.581 -0.452 RESID 886 (M): CB 35.157 35.157 33.588 1.569 RESID 886 (M): H 8.996 8.996 8.955 0.041 RESID 887 (S): N 118.425 118.425 115.800 2.625 RESID 887 (S): HA 4.402 4.402 4.401 0.001 RESID 887 (S): C 174.667 174.667 173.085 1.582 RESID 887 (S): CA 58.612 58.612 57.277 1.335 RESID 887 (S): CB 64.186 64.186 65.444 -1.258 RESID 887 (S): H 7.888 7.888 8.170 -0.282 RESID 888 (F): N 116.363 116.363 116.763 -0.400 RESID 888 (F): HA 4.514 4.514 4.909 -0.395 RESID 888 (F): C 174.756 174.756 173.447 1.309 RESID 888 (F): CA 56.536 56.536 56.786 -0.250 RESID 888 (F): CB 39.802 39.802 40.346 -0.544 RESID 888 (F): H 8.780 8.780 8.231 0.549 RESID 889 (R): N 121.944 121.944 119.905 2.039 RESID 889 (R): HA 4.972 4.972 4.777 0.195 RESID 889 (R): C 175.318 175.318 175.868 -0.550 RESID 889 (R): CA 53.298 53.298 54.070 -0.772 RESID 889 (R): CB 32.886 32.886 31.878 1.008 RESID 889 (R): H 10.187 10.187 8.811 1.376 RESID 890 (K): N 119.991 119.991 121.403 -1.412 RESID 890 (K): HA 3.248 3.248 3.940 -0.692 RESID 890 (K): C 176.504 176.504 177.876 -1.372 RESID 890 (K): CA 58.396 58.396 58.212 0.184 RESID 890 (K): CB 32.829 32.829 32.306 0.523 RESID 890 (K): H 8.360 8.360 8.370 -0.010 RESID 891 (G): N 113.950 113.950 115.151 -1.201 RESID 891 (G): C 174.298 174.298 174.381 -0.083 RESID 891 (G): CA 44.668 44.668 44.897 -0.229 RESID 891 (G): H 8.673 8.673 8.864 -0.191 RESID 892 (E): N 119.511 119.511 121.495 -1.984 RESID 892 (E): HA 4.116 4.116 4.323 -0.207 RESID 892 (E): C 174.618 174.618 176.212 -1.594 RESID 892 (E): CA 59.515 59.515 56.268 3.247 RESID 892 (E): CB 30.581 30.581 30.467 0.114 RESID 892 (E): H 7.856 7.856 7.870 -0.014 RESID 893 (R): N 122.979 122.979 121.552 1.427 RESID 893 (R): HA 4.597 4.597 4.641 -0.044 RESID 893 (R): C 174.836 174.836 176.102 -1.266 RESID 893 (R): CA 55.528 55.528 56.451 -0.923 RESID 893 (R): CB 31.040 31.040 31.347 -0.307 RESID 893 (R): H 8.120 8.120 8.538 -0.418 RESID 894 (I): N 122.659 122.659 123.487 -0.828 RESID 894 (I): HA 4.063 4.063 4.321 -0.258 RESID 894 (I): C 175.789 175.789 174.462 1.327 RESID 894 (I): CA 60.266 60.266 60.222 0.044 RESID 894 (I): CB 43.427 43.427 42.010 1.417 RESID 894 (I): H 8.586 8.586 9.072 -0.486 RESID 895 (T): N 124.709 124.709 122.503 2.206 RESID 895 (T): HA 4.441 4.441 4.896 -0.455 RESID 895 (T): C 174.124 174.124 174.311 -0.187 RESID 895 (T): CA 62.837 62.837 61.223 1.614 RESID 895 (T): CB 69.246 69.246 69.438 -0.192 RESID 895 (T): H 9.078 9.078 8.925 0.153 RESID 896 (L): N 122.648 122.648 128.722 -6.074 RESID 896 (L): HA 4.389 4.389 4.543 -0.154 RESID 896 (L): C 174.836 174.836 177.025 -2.189 RESID 896 (L): H 8.583 8.583 8.235 0.348 RESID 897 (L): N 124.502 124.502 122.606 1.896 RESID 897 (L): HA 4.332 4.332 4.863 -0.531 RESID 897 (L): C 176.645 176.645 176.784 -0.139 RESID 897 (L): CA 56.226 56.226 55.587 0.640 RESID 897 (L): CB 42.331 42.331 43.397 -1.066 RESID 897 (L): H 8.984 8.984 8.157 0.827 RESID 898 (R): N 108.422 108.422 120.570 -12.148 RESID 898 (R): HA 4.442 4.442 4.643 -0.201 RESID 898 (R): C 173.645 173.645 173.985 -0.340 RESID 898 (R): CA 55.241 55.241 55.745 -0.504 RESID 898 (R): CB 31.609 31.609 33.577 -1.968 RESID 898 (R): H 7.413 7.413 7.760 -0.347 RESID 899 (Q): N 124.503 124.503 125.572 -1.069 RESID 899 (Q): HA 4.192 4.192 4.606 -0.414 RESID 899 (Q): C 175.142 175.142 175.151 -0.009 RESID 899 (Q): CA 56.296 56.296 55.200 1.096 RESID 899 (Q): CB 28.489 28.489 29.670 -1.181 RESID 899 (Q): H 9.301 9.301 8.820 0.481 RESID 900 (V): N 129.109 129.109 126.526 2.583 RESID 900 (V): HA 3.666 3.666 3.934 -0.268 RESID 900 (V): C 175.298 175.298 176.406 -1.108 RESID 900 (V): CA 64.773 64.773 64.198 0.575 RESID 900 (V): CB 32.821 32.821 32.303 0.518 RESID 900 (V): H 8.475 8.475 8.949 -0.474 RESID 901 (D): N 118.573 118.573 116.296 2.277 RESID 901 (D): HA 4.396 4.396 4.588 -0.192 RESID 901 (D): C 175.386 175.386 175.881 -0.495 RESID 901 (D): CA 53.300 53.300 54.405 -1.105 RESID 901 (D): CB 40.163 40.163 40.633 -0.470 RESID 901 (D): H 8.038 8.038 8.085 -0.047 RESID 902 (E): N 114.492 114.492 118.769 -4.277 RESID 902 (E): HA 3.832 3.832 3.967 -0.135 RESID 902 (E): C 175.973 175.973 175.632 0.341 RESID 902 (E): CA 59.095 59.095 58.776 0.319 RESID 902 (E): CB 29.507 29.507 29.373 0.134 RESID 902 (E): H 8.784 8.784 8.821 -0.037 RESID 903 (N): N 113.835 113.835 117.737 -3.902 RESID 903 (N): HA 4.864 4.864 4.802 0.062 RESID 903 (N): C 175.238 175.238 172.888 2.350 RESID 903 (N): CA 53.800 53.800 53.289 0.511 RESID 903 (N): CB 42.210 42.210 39.866 2.344 RESID 903 (N): H 8.763 8.763 8.259 0.504 RESID 904 (W): N 121.517 121.517 118.942 2.575 RESID 904 (W): HA 4.950 4.950 5.054 -0.104 RESID 904 (W): C 175.223 175.223 174.423 0.800 RESID 904 (W): CA 57.179 57.179 56.573 0.606 RESID 904 (W): CB 31.286 31.286 33.168 -1.882 RESID 904 (W): H 8.141 8.141 7.680 0.461 RESID 905 (Y): N 121.365 121.365 115.677 5.688 RESID 905 (Y): HA 4.916 4.916 5.098 -0.182 RESID 905 (Y): C 173.702 173.702 172.656 1.046 RESID 905 (Y): CA 56.460 56.460 56.542 -0.083 RESID 905 (Y): CB 43.401 43.401 41.359 2.042 RESID 905 (Y): H 8.550 8.550 8.420 0.130 RESID 906 (E): N 117.356 117.356 121.436 -4.080 RESID 906 (E): HA 4.885 4.885 4.701 0.184 RESID 906 (E): C 176.159 176.159 175.409 0.750 RESID 906 (E): CA 54.795 54.795 53.920 0.875 RESID 906 (E): CB 32.590 32.590 33.509 -0.919 RESID 906 (E): H 8.707 8.707 9.115 -0.408 RESID 907 (G): N 114.506 114.506 111.575 2.931 RESID 907 (G): C 169.408 169.408 171.883 -2.475 RESID 907 (G): CA 45.734 45.734 45.180 0.554 RESID 907 (G): H 9.334 9.334 8.556 0.778 RESID 908 (R): N 114.660 114.660 116.942 -2.282 RESID 908 (R): HA 5.377 5.377 5.367 0.010 RESID 908 (R): C 173.981 173.981 174.843 -0.862 RESID 908 (R): CA 54.277 54.277 54.262 0.015 RESID 908 (R): CB 34.589 34.589 34.187 0.402 RESID 908 (R): H 8.694 8.694 8.921 -0.227 RESID 909 (I): N 124.579 124.579 122.270 2.309 RESID 909 (I): HA 4.919 4.919 4.557 0.362 RESID 909 (I): C 175.024 175.024 174.788 0.236 RESID 909 (I): CA 56.699 56.699 59.049 -2.350 RESID 909 (I): CB 35.387 35.387 38.347 -2.960 RESID 909 (I): H 7.757 7.757 8.207 -0.450 RESID 910 (P): HA 4.629 4.629 4.146 0.483 RESID 910 (P): C 176.353 176.353 177.628 -1.275 RESID 910 (P): CA 52.798 52.798 64.338 -11.540 RESID 910 (P): CB 30.408 30.408 31.968 -1.560 RESID 911 (G): N 118.118 118.118 110.396 7.722 RESID 911 (G): C 173.987 173.987 174.286 -0.299 RESID 911 (G): CA 45.332 45.332 45.542 -0.210 RESID 911 (G): H 7.869 7.869 8.532 -0.663 RESID 912 (T): N 109.041 109.041 109.909 -0.868 RESID 912 (T): HA 4.469 4.469 3.820 0.649 RESID 912 (T): C 174.144 174.144 174.672 -0.528 RESID 912 (T): CA 60.194 60.194 63.169 -2.975 RESID 912 (T): CB 72.812 72.812 67.895 4.917 RESID 912 (T): H 7.743 7.743 7.976 -0.233 RESID 913 (S): N 126.292 126.292 115.534 10.758 RESID 913 (S): HA 4.671 4.671 4.215 0.456 RESID 913 (S): C 174.781 174.781 174.418 0.363 RESID 913 (S): CA 57.411 57.411 61.294 -3.883 RESID 913 (S): CB 63.258 63.258 63.678 -0.420 RESID 913 (S): H 7.896 7.896 8.144 -0.248 RESID 914 (R): N 124.284 124.284 117.509 6.775 RESID 914 (R): HA 4.253 4.253 4.689 -0.436 RESID 914 (R): C 174.712 174.712 173.954 0.758 RESID 914 (R): CA 56.960 56.960 54.902 2.058 RESID 914 (R): CB 30.694 30.694 33.077 -2.383 RESID 914 (R): H 8.631 8.631 8.124 0.507 RESID 915 (Q): N 124.297 124.297 121.204 3.093 RESID 915 (Q): HA 5.381 5.381 5.297 0.084 RESID 915 (Q): C 174.377 174.377 174.307 0.070 RESID 915 (Q): CA 55.566 55.566 54.922 0.644 RESID 915 (Q): CB 31.006 31.006 32.302 -1.296 RESID 915 (Q): H 8.054 8.054 8.736 -0.682 RESID 916 (G): N 112.028 112.028 110.936 1.092 RESID 916 (G): C 172.185 172.185 171.197 0.988 RESID 916 (G): CA 45.247 45.247 45.472 -0.225 RESID 916 (G): H 8.818 8.818 8.688 0.130 RESID 917 (I): N 113.634 113.634 115.432 -1.798 RESID 917 (I): HA 6.028 6.028 4.509 1.519 RESID 917 (I): C 176.584 176.584 173.315 3.269 RESID 917 (I): CA 59.979 59.979 58.321 1.658 RESID 917 (I): CB 41.225 41.225 40.307 0.918 RESID 917 (I): H 8.714 8.714 7.362 1.352 RESID 918 (F): N 115.806 115.806 119.283 -3.477 RESID 918 (F): C 170.959 170.959 172.732 -1.773 RESID 918 (F): CA 55.619 55.619 54.815 0.805 RESID 918 (F): CB 38.622 38.622 40.154 -1.532 RESID 918 (F): H 8.573 8.573 7.531 1.042 RESID 919 (P): HA 4.100 4.100 4.356 -0.256 RESID 919 (P): C 178.655 178.655 177.492 1.163 RESID 919 (P): CA 60.998 60.998 61.859 -0.861 RESID 919 (P): CB 31.210 31.210 31.800 -0.590 RESID 920 (I): N 123.677 123.677 122.771 0.906 RESID 920 (I): HA 3.691 3.691 3.753 -0.062 RESID 920 (I): C 176.798 176.798 178.132 -1.334 RESID 920 (I): CA 63.373 63.373 64.953 -1.580 RESID 920 (I): CB 38.851 38.851 37.755 1.096 RESID 920 (I): H 7.949 7.949 8.055 -0.106 RESID 921 (T): N 106.993 106.993 116.369 -9.376 RESID 921 (T): HA 4.294 4.294 3.995 0.299 RESID 921 (T): C 175.639 175.639 176.023 -0.384 RESID 921 (T): CA 62.983 62.983 66.763 -3.780 RESID 921 (T): CB 69.104 69.104 68.922 0.181 RESID 921 (T): H 7.500 7.500 7.857 -0.357 RESID 922 (Y): N 118.600 118.600 118.132 0.468 RESID 922 (Y): HA 4.640 4.640 4.718 -0.078 RESID 922 (Y): C 175.481 175.481 175.188 0.293 RESID 922 (Y): CA 59.448 59.448 57.803 1.645 RESID 922 (Y): CB 38.600 38.600 38.047 0.553 RESID 922 (Y): H 7.836 7.836 7.958 -0.122 RESID 923 (V): N 109.058 109.058 112.831 -3.773 RESID 923 (V): HA 4.959 4.959 4.675 0.284 RESID 923 (V): C 172.905 172.905 174.638 -1.733 RESID 923 (V): CA 58.490 58.490 58.463 0.027 RESID 923 (V): CB 35.287 35.287 35.010 0.278 RESID 923 (V): H 7.701 7.701 7.500 0.201 RESID 924 (D): N 120.115 120.115 121.918 -1.803 RESID 924 (D): HA 4.934 4.934 4.783 0.151 RESID 924 (D): C 175.863 175.863 175.162 0.701 RESID 924 (D): CA 52.934 52.934 52.213 0.721 RESID 924 (D): CB 42.263 42.263 43.039 -0.776 RESID 924 (D): H 8.658 8.658 8.274 0.384 RESID 925 (V): N 125.090 125.090 126.643 -1.553 RESID 925 (V): HA 3.679 3.679 3.928 -0.249 RESID 925 (V): C 175.620 175.620 175.652 -0.032 RESID 925 (V): CA 64.215 64.215 62.913 1.302 RESID 925 (V): CB 31.721 31.721 31.975 -0.254 RESID 925 (V): H 8.911 8.911 8.626 0.285 RESID 926 (I): N 129.390 129.390 127.574 1.816 RESID 926 (I): HA 4.037 4.037 4.105 -0.068 RESID 926 (I): C 175.683 175.683 176.458 -0.775 RESID 926 (I): CA 61.578 61.578 61.958 -0.380 RESID 926 (I): CB 38.547 38.547 38.151 0.396 RESID 926 (I): H 8.519 8.519 8.296 0.223 RESID 927 (K): N 122.060 122.060 119.144 2.916 RESID 927 (K): HA 4.612 4.612 4.528 0.084 RESID 927 (K): C 175.204 175.204 175.364 -0.160 RESID 927 (K): CA 55.597 55.597 54.755 0.842 RESID 927 (K): CB 35.633 35.633 34.993 0.640 RESID 927 (K): H 8.017 8.017 7.771 0.246 RESID 928 (R): N 126.441 126.441 123.818 2.623 RESID 928 (R): HA 4.427 4.427 4.389 0.038 RESID 928 (R): C 173.959 173.959 175.591 -1.632 RESID 928 (R): CA 55.488 55.488 55.218 0.271 RESID 928 (R): CB 29.713 29.713 29.300 0.413 RESID 928 (R): H 8.729 8.729 8.595 0.134 RESID 929 (P): HA 4.513 4.513 4.260 0.253 RESID 929 (P): CA 62.718 62.718 65.293 -2.575 RESID 929 (P): CB 31.616 31.616 32.041 -0.425 N HA C CA CB H RESID 791 (S): 0.062 -0.323 -0.390 0.251 -1.102 -0.040 RESID 792 (G): -0.154 ----- -0.070 0.300 ----- -0.033 RESID 793 (S): -0.235 -0.312 1.685 0.279 -0.337 0.330 RESID 794 (E): -1.155 -0.489 1.516 0.888 -1.526 0.031 RESID 795 (M): -0.810 -0.912 -0.349 0.327 -5.051 -0.585 RESID 796 (R): 1.370 -0.156 -0.733 -0.202 -0.098 -0.363 RESID 797 (P): ----- 0.263 0.426 -0.171 0.793 ----- RESID 798 (A): -4.335 -0.393 -1.820 1.093 1.033 -0.106 RESID 799 (R): -3.652 0.609 1.393 -0.880 0.325 0.424 RESID 800 (A): -1.180 -0.108 0.870 0.712 -0.752 0.640 RESID 801 (K): 1.519 -0.468 -2.415 -1.643 0.315 0.381 RESID 802 (F): -4.137 0.040 -0.096 -2.645 0.211 -0.525 RESID 803 (D): -2.007 -0.091 1.436 1.474 -0.507 1.565 RESID 804 (F): -0.125 0.235 0.019 -0.434 -0.685 0.145 RESID 805 (K): 0.953 -0.098 -0.511 -0.567 -1.353 0.020 RESID 806 (A): -0.271 -0.215 0.780 -0.595 1.127 -0.950 RESID 807 (Q): 0.156 -0.033 -0.057 -0.192 1.194 0.011 RESID 808 (T): -0.394 0.070 0.298 -0.583 0.334 0.153 RESID 809 (L): -0.945 0.099 0.510 -0.568 0.311 -0.155 RESID 810 (K): -0.408 0.096 0.490 -0.769 0.510 -0.524 RESID 811 (E): 1.897 0.015 -1.020 -0.013 1.752 -0.266 RESID 812 (L): 3.749 ----- -3.698 -1.017 2.686 0.575 RESID 813 (P): ----- -0.200 1.330 0.318 -0.601 ----- RESID 814 (L): -3.373 0.014 1.301 -0.146 0.797 -0.366 RESID 815 (Q): 1.995 0.282 0.304 -0.386 -0.864 0.390 RESID 816 (K): -0.547 -0.795 -0.476 1.096 1.100 0.114 RESID 817 (G): 2.155 ----- 0.073 -0.014 ----- 0.008 RESID 818 (D): -0.026 -0.266 -1.049 1.187 0.025 0.205 RESID 819 (I): -3.737 0.339 -0.196 -0.765 -0.826 0.059 RESID 820 (V): 4.267 -0.346 -1.112 -1.643 -1.245 -0.185 RESID 821 (Y): -1.210 -0.495 -0.791 0.455 0.028 -0.495 RESID 822 (I): -1.607 -0.700 0.832 0.280 0.909 0.555 RESID 823 (Y): 3.436 -0.058 1.847 0.414 -3.114 1.504 RESID 824 (K): -6.441 0.450 0.478 -0.736 0.152 0.898 RESID 825 (Q): -3.021 0.746 0.600 1.113 0.192 0.540 RESID 826 (I): 0.310 0.124 -1.303 -1.265 -0.126 -0.055 RESID 827 (D): 2.586 -0.409 0.556 0.684 -3.057 -0.221 RESID 828 (Q): -4.692 -0.321 -1.119 -0.590 -0.098 0.036 RESID 829 (N): -1.177 0.053 2.009 0.522 2.609 0.736 RESID 830 (W): 3.006 -0.267 -0.054 2.650 2.166 0.577 RESID 831 (Y): -0.970 0.417 0.549 -0.563 -0.442 -0.704 RESID 832 (E): -2.496 0.315 1.474 0.502 0.113 0.658 RESID 833 (G): 3.980 ----- -2.993 1.008 ----- 0.965 RESID 834 (E): -2.771 0.112 -0.329 -0.587 1.836 -0.488 RESID 835 (H): -3.446 -0.418 -0.784 1.396 0.427 -0.632 RESID 836 (H): -1.050 0.084 0.429 -0.773 -1.061 -0.283 RESID 837 (G): 2.985 ----- -1.259 0.407 ----- 0.478 RESID 838 (R): 3.835 -0.067 -0.488 0.668 -0.572 -0.167 RESID 839 (V): 3.392 -0.283 1.904 0.446 -1.044 0.065 RESID 840 (G): -1.545 ----- -0.597 0.877 ----- 0.599 RESID 841 (I): -3.041 1.085 2.174 0.611 -1.003 0.464 RESID 842 (F): -0.607 0.277 -0.643 -0.631 -1.839 0.234 RESID 843 (P): ----- -1.313 0.171 -0.971 -0.942 ----- RESID 844 (R): -1.086 -0.129 1.524 0.002 1.440 -0.563 RESID 845 (T): -5.819 -0.017 1.151 -0.620 -0.513 -0.052 RESID 846 (Y): -1.991 -0.137 0.293 -0.211 -1.256 -0.149 RESID 847 (I): 0.378 -0.183 -0.016 -0.665 -0.332 0.097 RESID 848 (E): 0.762 -0.105 -0.048 -0.877 -0.340 0.110 RESID 849 (L): -1.816 -0.082 0.220 0.232 -0.459 0.069 RESID 850 (L): -0.065 0.479 0.200 -1.843 -0.205 -0.717 RESID 852 (P): ----- 0.112 -0.007 -0.534 -0.147 ----- RESID 853 (A): 4.952 0.068 1.095 -0.028 1.503 0.281 RESID 854 (E): 0.078 -0.098 -0.376 0.659 0.516 0.070 RESID 855 (K): 1.116 0.261 -0.200 -1.412 2.443 -0.582 RESID 856 (A): 4.863 0.148 -0.712 -2.058 0.106 0.181 RESID 857 (Q): 3.333 ----- 0.808 1.213 -0.121 0.124 RESID 858 (P): ----- -0.008 0.199 -0.308 -0.570 ----- RESID 859 (K): -0.641 -0.241 -1.086 -0.678 -0.031 0.035 RESID 860 (K): 2.770 0.057 -0.478 -1.613 0.559 0.466 RESID 861 (L): 2.479 0.180 -0.089 -0.794 1.940 0.447 RESID 862 (T): -1.692 0.165 -0.870 -0.627 0.623 0.341 RESID 863 (P): ----- -0.260 1.282 0.359 -0.208 ----- RESID 864 (V): 2.606 -0.646 1.108 1.474 -2.278 -0.485 RESID 865 (Q): 3.757 -0.427 0.948 0.761 -2.084 0.052 RESID 866 (V): 0.374 -0.465 0.558 0.610 0.252 -0.404 RESID 867 (L): 3.315 -0.711 0.281 0.732 -0.130 0.233 RESID 868 (E): 1.987 0.282 -1.028 -2.383 1.515 -0.123 RESID 869 (Y): 5.228 -0.073 0.705 -0.049 -2.399 0.385 RESID 870 (G): -4.197 ----- 0.131 -0.148 ----- 0.182 RESID 871 (E): 3.443 -0.080 -0.923 1.163 0.763 1.428 RESID 872 (A): 2.976 -0.137 -0.735 -1.131 1.746 0.301 RESID 873 (I): -2.522 -0.331 0.727 -0.619 -1.288 0.382 RESID 874 (A): -1.656 -0.195 0.798 0.612 2.224 0.293 RESID 875 (K): 2.386 0.216 -2.116 -1.450 1.523 1.080 RESID 876 (F): -3.555 0.314 -1.193 -2.789 2.600 -0.062 RESID 877 (N): -5.047 0.156 0.095 -0.530 -0.683 0.024 RESID 878 (F): -4.776 -0.171 0.431 -0.301 -0.876 -0.295 RESID 879 (N): 4.291 0.132 -0.214 0.268 -0.471 0.284 RESID 880 (G): 3.505 ----- -0.707 1.152 ----- -0.173 RESID 881 (D): -0.597 -0.178 -0.159 0.059 1.072 0.323 RESID 882 (T): -1.999 -0.139 0.446 0.269 0.155 -0.014 RESID 883 (Q): -0.522 0.023 0.068 -0.411 0.295 -0.006 RESID 884 (V): -2.292 0.311 0.592 -1.394 0.710 -0.777 RESID 885 (E): 2.476 0.136 -0.471 0.214 0.950 -0.230 RESID 886 (M): 1.883 -0.215 -3.195 -0.452 1.569 0.041 RESID 887 (S): 2.625 0.001 1.582 1.335 -1.258 -0.282 RESID 888 (F): -0.400 -0.395 1.309 -0.250 -0.544 0.549 RESID 889 (R): 2.039 0.195 -0.550 -0.772 1.008 1.376 RESID 890 (K): -1.412 -0.692 -1.372 0.184 0.523 -0.010 RESID 891 (G): -1.201 ----- -0.083 -0.229 ----- -0.191 RESID 892 (E): -1.984 -0.207 -1.594 3.247 0.114 -0.014 RESID 893 (R): 1.427 -0.044 -1.266 -0.923 -0.307 -0.418 RESID 894 (I): -0.828 -0.258 1.327 0.044 1.417 -0.486 RESID 895 (T): 2.206 -0.455 -0.187 1.614 -0.192 0.153 RESID 896 (L): -6.074 -0.154 -2.189 ----- ----- 0.348 RESID 897 (L): 1.896 -0.531 -0.139 0.640 -1.066 0.827 RESID 898 (R): -12.148 -0.201 -0.340 -0.504 -1.968 -0.347 RESID 899 (Q): -1.069 -0.414 -0.009 1.096 -1.181 0.481 RESID 900 (V): 2.583 -0.268 -1.108 0.575 0.518 -0.474 RESID 901 (D): 2.277 -0.192 -0.495 -1.105 -0.470 -0.047 RESID 902 (E): -4.277 -0.135 0.341 0.319 0.134 -0.037 RESID 903 (N): -3.902 0.062 2.350 0.511 2.344 0.504 RESID 904 (W): 2.575 -0.104 0.800 0.606 -1.882 0.461 RESID 905 (Y): 5.688 -0.182 1.046 -0.083 2.042 0.130 RESID 906 (E): -4.080 0.184 0.750 0.875 -0.919 -0.408 RESID 907 (G): 2.931 ----- -2.475 0.554 ----- 0.778 RESID 908 (R): -2.282 0.010 -0.862 0.015 0.402 -0.227 RESID 909 (I): 2.309 0.362 0.236 -2.350 -2.960 -0.450 RESID 910 (P): ----- 0.483 -1.275 -11.540 -1.560 ----- RESID 911 (G): 7.722 ----- -0.299 -0.210 ----- -0.663 RESID 912 (T): -0.868 0.649 -0.528 -2.975 4.917 -0.233 RESID 913 (S): 10.758 0.456 0.363 -3.883 -0.420 -0.248 RESID 914 (R): 6.775 -0.436 0.758 2.058 -2.383 0.507 RESID 915 (Q): 3.093 0.084 0.070 0.644 -1.296 -0.682 RESID 916 (G): 1.092 ----- 0.988 -0.225 ----- 0.130 RESID 917 (I): -1.798 1.519 3.269 1.658 0.918 1.352 RESID 918 (F): -3.477 ----- -1.773 0.805 -1.532 1.042 RESID 919 (P): ----- -0.256 1.163 -0.861 -0.590 ----- RESID 920 (I): 0.906 -0.062 -1.334 -1.580 1.096 -0.106 RESID 921 (T): -9.376 0.299 -0.384 -3.780 0.181 -0.357 RESID 922 (Y): 0.468 -0.078 0.293 1.645 0.553 -0.122 RESID 923 (V): -3.773 0.284 -1.733 0.027 0.278 0.201 RESID 924 (D): -1.803 0.151 0.701 0.721 -0.776 0.384 RESID 925 (V): -1.553 -0.249 -0.032 1.302 -0.254 0.285 RESID 926 (I): 1.816 -0.068 -0.775 -0.380 0.396 0.223 RESID 927 (K): 2.916 0.084 -0.160 0.842 0.640 0.246 RESID 928 (R): 2.623 0.038 -1.632 0.271 0.413 0.134 RESID 929 (P): ----- 0.253 ----- -2.575 -0.425 ----- DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 129 Average Difference: -0.025 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 147 Average Difference: 0.056 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 137 Average Difference: 0.037 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 138 Average Difference: 0.188 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 127 Average Difference: 0.011 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 129 Average Difference: -0.102 +/- 0.488 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.530 -0.134 RESID 790 (M): CA 55.378 55.378 55.191 0.188 RESID 790 (M): CB 32.960 32.960 33.368 -0.408 RESID 791 (S): N 118.373 118.373 117.880 0.493 RESID 791 (S): HA 4.362 4.362 4.530 -0.168 RESID 791 (S): C 175.043 175.043 174.327 0.716 RESID 791 (S): CA 58.532 58.532 58.388 0.145 RESID 791 (S): CB 63.749 63.749 63.922 -0.173 RESID 791 (S): H 8.657 8.657 8.217 0.440 RESID 792 (G): N 111.254 111.254 110.633 0.621 RESID 792 (G): C 174.362 174.362 173.469 0.893 RESID 792 (G): CA 45.539 45.539 44.999 0.540 RESID 792 (G): H 8.560 8.560 8.437 0.123 RESID 793 (S): N 115.369 115.369 116.483 -1.114 RESID 793 (S): HA 4.409 4.409 4.459 -0.050 RESID 793 (S): C 174.396 174.396 174.191 0.205 RESID 793 (S): CA 58.485 58.485 58.737 -0.252 RESID 793 (S): CB 63.845 63.845 64.255 -0.410 RESID 793 (S): H 8.102 8.102 8.291 -0.189 RESID 794 (E): N 122.660 122.660 121.354 1.306 RESID 794 (E): HA 4.210 4.210 4.607 -0.397 RESID 794 (E): C 175.970 175.970 174.766 1.204 RESID 794 (E): CA 56.849 56.849 56.495 0.354 RESID 794 (E): CB 30.261 30.261 31.750 -1.489 RESID 794 (E): H 8.565 8.565 8.671 -0.106 RESID 795 (M): N 119.544 119.544 119.130 0.414 RESID 795 (M): HA 4.653 4.653 5.645 -0.992 RESID 795 (M): C 175.590 175.590 175.052 0.538 RESID 795 (M): CA 55.135 55.135 54.392 0.743 RESID 795 (M): CB 32.378 32.378 36.624 -4.246 RESID 795 (M): H 8.156 8.156 8.418 -0.262 RESID 796 (R): N 122.177 122.177 120.522 1.655 RESID 796 (R): HA 4.911 4.911 4.958 -0.047 RESID 796 (R): C 173.378 173.378 173.860 -0.482 RESID 796 (R): CA 52.935 52.935 53.000 -0.065 RESID 796 (R): CB 32.172 32.172 33.377 -1.206 RESID 796 (R): H 8.358 8.358 8.574 -0.216 RESID 797 (P): HA 4.696 4.696 4.393 0.303 RESID 797 (P): C 175.805 175.805 175.265 0.540 RESID 797 (P): CA 62.157 62.157 62.377 -0.220 RESID 797 (P): CB 32.377 32.377 31.891 0.486 RESID 798 (A): N 123.383 123.383 126.456 -3.073 RESID 798 (A): HA 4.699 4.699 5.076 -0.377 RESID 798 (A): C 173.534 173.534 175.310 -1.776 RESID 798 (A): CA 50.823 50.823 49.810 1.013 RESID 798 (A): CB 23.723 23.723 23.188 0.535 RESID 798 (A): H 8.820 8.820 8.742 0.078 RESID 799 (R): N 118.968 118.968 121.584 -2.616 RESID 799 (R): HA 5.341 5.341 4.968 0.373 RESID 799 (R): C 176.215 176.215 174.847 1.368 RESID 799 (R): CA 53.122 53.122 54.114 -0.992 RESID 799 (R): CB 34.439 34.439 34.018 0.421 RESID 799 (R): H 8.803 8.803 8.370 0.433 RESID 800 (A): N 128.073 128.073 130.582 -2.509 RESID 800 (A): HA 4.537 4.537 4.663 -0.126 RESID 800 (A): C 178.146 178.146 177.312 0.834 RESID 800 (A): CA 52.208 52.208 51.532 0.676 RESID 800 (A): CB 18.654 18.654 19.596 -0.942 RESID 800 (A): H 9.037 9.037 9.108 -0.071 RESID 801 (K): N 127.334 127.334 125.106 2.228 RESID 801 (K): HA 3.758 3.758 3.909 -0.151 RESID 801 (K): C 174.213 174.213 175.931 -1.718 RESID 801 (K): CA 57.344 57.344 58.532 -1.188 RESID 801 (K): CB 33.647 33.647 33.028 0.619 RESID 801 (K): H 9.291 9.291 8.220 1.071 RESID 802 (F): N 111.696 111.696 115.808 -4.112 RESID 802 (F): HA 4.741 4.741 4.647 0.094 RESID 802 (F): C 173.408 173.408 174.672 -1.264 RESID 802 (F): CA 53.369 53.369 56.284 -2.915 RESID 802 (F): CB 43.242 43.242 42.385 0.857 RESID 802 (F): H 7.069 7.069 7.607 -0.538 RESID 803 (D): N 117.498 117.498 121.069 -3.571 RESID 803 (D): HA 4.524 4.524 4.853 -0.329 RESID 803 (D): C 175.782 175.782 174.713 1.069 RESID 803 (D): CA 54.726 54.726 54.252 0.474 RESID 803 (D): CB 41.154 41.154 41.867 -0.713 RESID 803 (D): H 8.339 8.339 8.630 -0.291 RESID 804 (F): N 123.264 123.264 122.830 0.434 RESID 804 (F): HA 4.992 4.992 4.866 0.126 RESID 804 (F): C 173.750 173.750 173.225 0.525 RESID 804 (F): CA 56.221 56.221 56.630 -0.409 RESID 804 (F): CB 42.132 42.132 42.617 -0.485 RESID 804 (F): H 9.223 9.223 9.075 0.148 RESID 805 (K): N 129.548 129.548 127.992 1.556 RESID 805 (K): HA 4.121 4.121 4.258 -0.137 RESID 805 (K): C 174.042 174.042 174.200 -0.158 RESID 805 (K): CA 54.368 54.368 54.379 -0.011 RESID 805 (K): CB 31.781 31.781 33.914 -2.133 RESID 805 (K): H 8.125 8.125 8.067 0.058 RESID 806 (A): N 127.231 127.231 125.669 1.562 RESID 806 (A): HA 3.882 3.882 4.054 -0.172 RESID 806 (A): C 178.066 178.066 177.350 0.716 RESID 806 (A): CA 51.598 51.598 51.840 -0.242 RESID 806 (A): CB 20.505 20.505 19.556 0.949 RESID 806 (A): H 7.291 7.291 8.076 -0.785 RESID 807 (Q): N 121.482 121.482 120.707 0.775 RESID 807 (Q): HA 4.326 4.326 4.388 -0.062 RESID 807 (Q): C 175.927 175.927 175.989 -0.062 RESID 807 (Q): CA 56.206 56.206 57.095 -0.889 RESID 807 (Q): CB 30.942 30.942 29.494 1.448 RESID 807 (Q): H 9.375 9.375 8.931 0.445 RESID 808 (T): N 108.842 108.842 109.428 -0.586 RESID 808 (T): HA 4.661 4.661 4.572 0.089 RESID 808 (T): C 175.262 175.262 174.989 0.273 RESID 808 (T): CA 59.313 59.313 60.026 -0.713 RESID 808 (T): CB 71.810 71.810 71.252 0.558 RESID 808 (T): H 7.472 7.472 8.097 -0.625 RESID 809 (L): N 119.518 119.518 119.783 -0.265 RESID 809 (L): HA 4.200 4.200 4.128 0.072 RESID 809 (L): C 177.895 177.895 177.624 0.271 RESID 809 (L): CA 57.087 57.087 57.204 -0.117 RESID 809 (L): CB 41.901 41.901 41.624 0.277 RESID 809 (L): H 8.387 8.387 8.601 -0.214 RESID 810 (K): N 115.587 115.587 116.577 -0.990 RESID 810 (K): HA 4.230 4.230 4.043 0.187 RESID 810 (K): C 177.172 177.172 177.032 0.140 RESID 810 (K): CA 56.807 56.807 58.511 -1.704 RESID 810 (K): CB 33.059 33.059 32.826 0.233 RESID 810 (K): H 7.707 7.707 7.559 0.148 RESID 811 (E): N 119.522 119.522 115.981 3.541 RESID 811 (E): HA 4.699 4.699 4.618 0.081 RESID 811 (E): C 174.240 174.240 175.170 -0.930 RESID 811 (E): CA 55.419 55.419 55.762 -0.343 RESID 811 (E): CB 32.354 32.354 31.596 0.757 RESID 811 (E): H 7.244 7.244 7.664 -0.420 RESID 812 (L): N 126.910 126.910 117.159 9.751 RESID 812 (L): C 172.269 172.269 174.425 -2.156 RESID 812 (L): CA 50.511 50.511 51.013 -0.502 RESID 812 (L): CB 45.092 45.092 43.206 1.886 RESID 812 (L): H 9.168 9.168 8.058 1.110 RESID 813 (P): HA 4.437 4.437 4.589 -0.152 RESID 813 (P): C 176.755 176.755 175.416 1.339 RESID 813 (P): CA 62.546 62.546 62.331 0.215 RESID 813 (P): CB 31.975 31.975 32.626 -0.651 RESID 814 (L): N 118.726 118.726 122.896 -4.170 RESID 814 (L): HA 4.646 4.646 4.406 0.240 RESID 814 (L): C 176.452 176.452 175.627 0.825 RESID 814 (L): CA 53.391 53.391 53.804 -0.413 RESID 814 (L): CB 46.896 46.896 45.765 1.131 RESID 814 (L): H 8.532 8.532 8.909 -0.377 RESID 815 (Q): N 123.473 123.473 120.741 2.732 RESID 815 (Q): HA 4.751 4.751 4.539 0.212 RESID 815 (Q): C 174.820 174.820 174.369 0.451 RESID 815 (Q): CA 53.336 53.336 53.384 -0.048 RESID 815 (Q): CB 31.094 31.094 31.548 -0.454 RESID 815 (Q): H 8.938 8.938 8.433 0.505 RESID 816 (K): N 122.982 122.982 127.828 -4.846 RESID 816 (K): HA 3.115 3.115 3.765 -0.650 RESID 816 (K): C 177.030 177.030 177.166 -0.136 RESID 816 (K): CA 58.676 58.676 58.177 0.499 RESID 816 (K): CB 32.242 32.242 31.866 0.376 RESID 816 (K): H 8.888 8.888 9.000 -0.112 RESID 817 (G): N 115.370 115.370 115.516 -0.146 RESID 817 (G): C 174.271 174.271 174.566 -0.295 RESID 817 (G): CA 44.661 44.661 44.531 0.130 RESID 817 (G): H 8.870 8.870 9.191 -0.321 RESID 818 (D): N 123.102 123.102 122.300 0.802 RESID 818 (D): HA 4.329 4.329 4.606 -0.278 RESID 818 (D): C 175.076 175.076 175.880 -0.804 RESID 818 (D): CA 55.595 55.595 54.566 1.030 RESID 818 (D): CB 41.538 41.538 41.893 -0.355 RESID 818 (D): H 8.468 8.468 8.373 0.095 RESID 819 (I): N 121.053 121.053 124.570 -3.517 RESID 819 (I): HA 4.820 4.820 4.646 0.174 RESID 819 (I): C 175.630 175.630 175.603 0.027 RESID 819 (I): CA 58.602 58.602 58.950 -0.348 RESID 819 (I): CB 36.541 36.541 37.492 -0.951 RESID 819 (I): H 8.286 8.286 8.134 0.152 RESID 820 (V): N 124.554 124.554 121.297 3.257 RESID 820 (V): HA 4.679 4.679 4.862 -0.183 RESID 820 (V): C 172.751 172.751 173.787 -1.036 RESID 820 (V): CA 57.861 57.861 58.493 -0.632 RESID 820 (V): CB 34.372 34.372 34.660 -0.288 RESID 820 (V): H 8.717 8.717 8.668 0.049 RESID 821 (Y): N 120.296 120.296 121.735 -1.439 RESID 821 (Y): HA 4.803 4.803 5.048 -0.245 RESID 821 (Y): C 175.760 175.760 175.877 -0.117 RESID 821 (Y): CA 56.838 56.838 56.445 0.393 RESID 821 (Y): CB 40.132 40.132 40.054 0.078 RESID 821 (Y): H 8.360 8.360 8.144 0.216 RESID 822 (I): N 123.440 123.440 122.911 0.529 RESID 822 (I): HA 3.865 3.865 4.475 -0.610 RESID 822 (I): C 176.541 176.541 175.381 1.160 RESID 822 (I): CA 62.327 62.327 61.269 1.058 RESID 822 (I): CB 39.429 39.429 38.688 0.741 RESID 822 (I): H 8.991 8.991 8.050 0.941 RESID 823 (Y): N 127.197 127.197 124.779 2.418 RESID 823 (Y): HA 5.068 5.068 4.861 0.207 RESID 823 (Y): C 176.327 176.327 175.803 0.524 RESID 823 (Y): CA 56.331 56.331 58.205 -1.874 RESID 823 (Y): CB 38.285 38.285 40.762 -2.477 RESID 823 (Y): H 9.699 9.699 8.466 1.233 RESID 824 (K): N 113.691 113.691 116.848 -3.157 RESID 824 (K): HA 4.664 4.664 4.591 0.073 RESID 824 (K): C 174.044 174.044 173.744 0.300 RESID 824 (K): CA 55.301 55.301 54.855 0.446 RESID 824 (K): CB 35.104 35.104 35.090 0.014 RESID 824 (K): H 7.904 7.904 8.396 -0.491 RESID 825 (Q): N 122.998 122.998 121.963 1.035 RESID 825 (Q): HA 4.614 4.614 3.866 0.748 RESID 825 (Q): C 175.372 175.372 175.482 -0.110 RESID 825 (Q): CA 55.970 55.970 54.397 1.573 RESID 825 (Q): CB 29.014 29.014 28.802 0.212 RESID 825 (Q): H 9.091 9.091 8.617 0.474 RESID 826 (I): N 126.911 126.911 126.604 0.307 RESID 826 (I): HA 3.950 3.950 3.836 0.114 RESID 826 (I): C 175.447 175.447 176.680 -1.233 RESID 826 (I): CA 62.062 62.062 63.347 -1.285 RESID 826 (I): CB 38.179 38.179 38.178 0.001 RESID 826 (I): H 8.356 8.356 8.568 -0.212 RESID 827 (D): N 118.575 118.575 116.045 2.530 RESID 827 (D): HA 4.419 4.419 4.846 -0.427 RESID 827 (D): C 175.673 175.673 175.000 0.673 RESID 827 (D): CA 53.255 53.255 52.289 0.966 RESID 827 (D): CB 40.120 40.120 42.831 -2.711 RESID 827 (D): H 7.952 7.952 7.965 -0.013 RESID 828 (Q): N 113.633 113.633 118.071 -4.438 RESID 828 (Q): HA 3.872 3.872 4.096 -0.224 RESID 828 (Q): C 175.745 175.745 176.072 -0.327 RESID 828 (Q): CA 58.261 58.261 58.359 -0.098 RESID 828 (Q): CB 28.498 28.498 28.782 -0.284 RESID 828 (Q): H 8.468 8.468 8.407 0.061 RESID 829 (N): N 114.412 114.412 113.447 0.965 RESID 829 (N): HA 4.742 4.742 4.745 -0.003 RESID 829 (N): C 175.652 175.652 173.961 1.691 RESID 829 (N): CA 53.641 53.641 53.224 0.417 RESID 829 (N): CB 41.815 41.815 39.023 2.792 RESID 829 (N): H 8.799 8.799 7.920 0.879 RESID 830 (W): N 121.661 121.661 119.178 2.483 RESID 830 (W): HA 4.810 4.810 4.877 -0.067 RESID 830 (W): C 175.077 175.077 174.926 0.151 RESID 830 (W): CA 57.290 57.290 55.182 2.107 RESID 830 (W): CB 32.570 32.570 31.249 1.321 RESID 830 (W): H 8.033 8.033 7.485 0.548 RESID 831 (Y): N 120.163 120.163 119.977 0.186 RESID 831 (Y): HA 5.045 5.045 4.571 0.474 RESID 831 (Y): C 173.672 173.672 173.159 0.513 RESID 831 (Y): CA 56.372 56.372 57.014 -0.642 RESID 831 (Y): CB 42.726 42.726 42.770 -0.044 RESID 831 (Y): H 8.721 8.721 8.355 0.366 RESID 832 (E): N 117.935 117.935 120.453 -2.518 RESID 832 (E): HA 4.937 4.937 4.901 0.036 RESID 832 (E): C 176.121 176.121 174.769 1.352 RESID 832 (E): CA 54.404 54.404 54.096 0.308 RESID 832 (E): CB 33.955 33.955 34.165 -0.210 RESID 832 (E): H 8.696 8.696 8.027 0.669 RESID 833 (G): N 115.171 115.171 111.084 4.087 RESID 833 (G): C 168.962 168.962 172.210 -3.248 RESID 833 (G): CA 46.623 46.623 45.756 0.867 RESID 833 (G): H 9.063 9.063 8.356 0.707 RESID 834 (E): N 117.849 117.849 120.984 -3.135 RESID 834 (E): HA 5.689 5.689 5.703 -0.014 RESID 834 (E): C 175.077 175.077 174.997 0.080 RESID 834 (E): CA 53.966 53.966 54.159 -0.193 RESID 834 (E): CB 35.044 35.044 33.821 1.223 RESID 834 (E): H 8.708 8.708 8.837 -0.129 RESID 835 (H): N 120.973 120.973 124.879 -3.906 RESID 835 (H): HA 4.834 4.834 5.068 -0.234 RESID 835 (H): C 174.509 174.509 174.411 0.098 RESID 835 (H): CA 56.249 56.249 56.140 0.109 RESID 835 (H): CB 33.211 33.211 32.239 0.972 RESID 835 (H): H 8.799 8.799 9.339 -0.540 RESID 836 (H): N 125.728 125.728 124.596 1.132 RESID 836 (H): HA 4.166 4.166 3.948 0.218 RESID 836 (H): C 175.012 175.012 175.366 -0.354 RESID 836 (H): CA 55.689 55.689 56.737 -1.048 RESID 836 (H): CB 27.994 27.994 28.146 -0.152 RESID 836 (H): H 9.163 9.163 9.165 -0.002 RESID 837 (G): N 104.909 104.909 105.879 -0.970 RESID 837 (G): C 173.235 173.235 173.616 -0.381 RESID 837 (G): CA 45.654 45.654 45.242 0.412 RESID 837 (G): H 9.070 9.070 8.658 0.412 RESID 838 (R): N 122.925 122.925 120.252 2.673 RESID 838 (R): HA 4.593 4.593 4.806 -0.213 RESID 838 (R): C 173.682 173.682 174.458 -0.776 RESID 838 (R): CA 54.881 54.881 55.104 -0.223 RESID 838 (R): CB 32.058 32.058 33.043 -0.985 RESID 838 (R): H 7.814 7.814 8.317 -0.503 RESID 839 (V): N 123.572 123.572 121.931 1.641 RESID 839 (V): HA 5.134 5.134 5.301 -0.167 RESID 839 (V): C 177.296 177.296 174.492 2.804 RESID 839 (V): CA 60.200 60.200 59.907 0.293 RESID 839 (V): CB 33.994 33.994 34.976 -0.982 RESID 839 (V): H 8.360 8.360 8.493 -0.133 RESID 840 (G): N 114.006 114.006 115.180 -1.174 RESID 840 (G): C 171.246 171.246 172.088 -0.842 RESID 840 (G): CA 45.896 45.896 45.566 0.330 RESID 840 (G): H 8.951 8.951 8.216 0.736 RESID 841 (I): N 112.496 112.496 116.812 -4.316 RESID 841 (I): HA 5.881 5.881 5.143 0.738 RESID 841 (I): C 176.120 176.120 173.876 2.244 RESID 841 (I): CA 59.367 59.367 58.905 0.462 RESID 841 (I): CB 40.917 40.917 41.989 -1.072 RESID 841 (I): H 8.434 8.434 7.749 0.685 RESID 842 (F): N 116.289 116.289 116.050 0.239 RESID 842 (F): HA 4.971 4.971 4.932 0.039 RESID 842 (F): C 171.777 171.777 172.698 -0.921 RESID 842 (F): CA 54.265 54.265 55.404 -1.139 RESID 842 (F): CB 37.515 37.515 40.008 -2.493 RESID 842 (F): H 8.408 8.408 8.026 0.382 RESID 843 (P): HA 3.934 3.934 4.912 -0.978 RESID 843 (P): C 178.228 178.228 178.460 -0.232 RESID 843 (P): CA 61.613 61.613 62.919 -1.306 RESID 843 (P): CB 31.395 31.395 31.878 -0.483 RESID 844 (R): N 122.291 122.291 125.703 -3.412 RESID 844 (R): HA 3.944 3.944 4.021 -0.077 RESID 844 (R): C 178.171 178.171 177.965 0.206 RESID 844 (R): CA 58.618 58.618 59.455 -0.837 RESID 844 (R): CB 30.297 30.297 29.298 0.999 RESID 844 (R): H 7.906 7.906 8.290 -0.384 RESID 845 (T): N 105.068 105.068 110.709 -5.641 RESID 845 (T): HA 4.159 4.159 4.236 -0.077 RESID 845 (T): C 175.363 175.363 175.349 0.014 RESID 845 (T): CA 63.035 63.035 64.948 -1.913 RESID 845 (T): CB 69.022 69.022 68.729 0.293 RESID 845 (T): H 7.907 7.907 8.184 -0.277 RESID 846 (Y): N 118.977 118.977 120.194 -1.217 RESID 846 (Y): HA 4.535 4.535 4.753 -0.218 RESID 846 (Y): C 174.917 174.917 174.525 0.392 RESID 846 (Y): CA 58.751 58.751 58.995 -0.244 RESID 846 (Y): CB 38.055 38.055 39.535 -1.480 RESID 846 (Y): H 7.611 7.611 8.407 -0.796 RESID 847 (I): N 113.230 113.230 113.500 -0.270 RESID 847 (I): HA 5.099 5.099 5.150 -0.051 RESID 847 (I): C 174.141 174.141 174.324 -0.183 RESID 847 (I): CA 57.454 57.454 58.242 -0.788 RESID 847 (I): CB 42.191 42.191 42.665 -0.474 RESID 847 (I): H 7.390 7.390 7.448 -0.058 RESID 848 (E): N 121.909 121.909 121.466 0.443 RESID 848 (E): HA 4.548 4.548 4.616 -0.068 RESID 848 (E): C 175.193 175.193 175.001 0.192 RESID 848 (E): CA 53.664 53.664 54.401 -0.737 RESID 848 (E): CB 32.624 32.624 32.934 -0.310 RESID 848 (E): H 8.786 8.786 8.555 0.231 RESID 849 (L): N 126.431 126.431 129.334 -2.903 RESID 849 (L): HA 4.091 4.091 4.192 -0.101 RESID 849 (L): C 177.019 177.019 176.545 0.474 RESID 849 (L): CA 55.667 55.667 55.391 0.276 RESID 849 (L): CB 41.542 41.542 42.125 -0.583 RESID 849 (L): H 8.730 8.730 8.655 0.075 RESID 850 (L): N 123.942 123.942 126.308 -2.366 RESID 850 (L): HA 4.562 4.562 4.106 0.456 RESID 850 (L): C 174.453 174.453 174.265 0.188 RESID 850 (L): CA 52.805 52.805 54.679 -1.874 RESID 850 (L): CB 40.963 40.963 40.807 0.156 RESID 850 (L): H 7.846 7.846 8.414 -0.568 RESID 852 (P): HA 4.329 4.329 4.299 0.030 RESID 852 (P): C 176.580 176.580 177.054 -0.474 RESID 852 (P): CA 62.903 62.903 63.408 -0.505 RESID 852 (P): CB 31.765 31.765 31.965 -0.201 RESID 853 (A): N 124.102 124.102 127.238 -3.136 RESID 853 (A): HA 4.240 4.240 4.178 0.062 RESID 853 (A): C 177.767 177.767 177.870 -0.103 RESID 853 (A): CA 52.258 52.258 52.771 -0.513 RESID 853 (A): CB 19.516 19.516 17.870 1.646 RESID 853 (A): H 8.354 8.354 8.554 -0.200 RESID 854 (E): N 120.540 120.540 123.009 -2.469 RESID 854 (E): HA 4.203 4.203 4.336 -0.133 RESID 854 (E): C 176.402 176.402 177.101 -0.699 RESID 854 (E): CA 56.380 56.380 56.740 -0.360 RESID 854 (E): CB 30.432 30.432 29.599 0.833 RESID 854 (E): H 8.348 8.348 8.200 0.148 RESID 855 (K): N 122.717 122.717 117.166 5.551 RESID 855 (K): HA 4.215 4.215 4.156 0.059 RESID 855 (K): C 176.078 176.078 177.213 -1.135 RESID 855 (K): CA 56.018 56.018 57.415 -1.397 RESID 855 (K): CB 33.187 33.187 32.290 0.897 RESID 855 (K): H 8.305 8.305 8.212 0.093 RESID 856 (A): N 125.584 125.584 121.620 3.964 RESID 856 (A): HA 4.241 4.241 3.861 0.380 RESID 856 (A): C 177.276 177.276 176.678 0.598 RESID 856 (A): CA 52.046 52.046 53.394 -1.348 RESID 856 (A): CB 19.294 19.294 17.259 2.035 RESID 856 (A): H 8.219 8.219 7.982 0.237 RESID 857 (Q): N 121.223 121.223 120.176 1.047 RESID 857 (Q): C 173.964 173.964 173.489 0.475 RESID 857 (Q): CA 53.490 53.490 55.158 -1.669 RESID 857 (Q): CB 29.040 29.040 27.908 1.132 RESID 857 (Q): H 8.333 8.333 8.182 0.151 RESID 858 (P): HA 4.338 4.338 4.356 -0.018 RESID 858 (P): C 176.696 176.696 176.763 -0.067 RESID 858 (P): CA 62.910 62.910 63.041 -0.131 RESID 858 (P): CB 32.075 32.075 32.201 -0.126 RESID 859 (K): N 121.891 121.891 125.127 -3.236 RESID 859 (K): HA 4.190 4.190 4.101 0.089 RESID 859 (K): C 176.382 176.382 176.115 0.267 RESID 859 (K): CA 56.130 56.130 56.579 -0.449 RESID 859 (K): CB 33.070 33.070 31.099 1.971 RESID 859 (K): H 8.355 8.355 8.472 -0.117 RESID 860 (K): N 123.002 123.002 120.522 2.480 RESID 860 (K): HA 4.245 4.245 3.961 0.284 RESID 860 (K): C 176.131 176.131 175.647 0.484 RESID 860 (K): CA 55.852 55.852 56.666 -0.813 RESID 860 (K): CB 33.148 33.148 31.323 1.825 RESID 860 (K): H 8.267 8.267 8.264 0.003 RESID 861 (L): N 124.576 124.576 123.664 0.912 RESID 861 (L): HA 4.356 4.356 4.395 -0.039 RESID 861 (L): C 177.069 177.069 176.944 0.125 RESID 861 (L): CA 54.795 54.795 54.417 0.378 RESID 861 (L): CB 42.350 42.350 42.608 -0.258 RESID 861 (L): H 8.316 8.316 8.237 0.079 RESID 862 (T): N 117.878 117.878 113.178 4.700 RESID 862 (T): HA 4.729 4.729 4.208 0.521 RESID 862 (T): C 172.639 172.639 173.345 -0.706 RESID 862 (T): CA 59.644 59.644 61.217 -1.573 RESID 862 (T): CB 69.476 69.476 68.383 1.093 RESID 862 (T): H 8.162 8.162 8.237 -0.075 RESID 863 (P): HA 4.368 4.368 4.558 -0.190 RESID 863 (P): C 176.753 176.753 176.170 0.583 RESID 863 (P): CA 63.192 63.192 62.247 0.945 RESID 863 (P): CB 32.058 32.058 32.445 -0.387 RESID 864 (V): N 120.359 120.359 118.650 1.709 RESID 864 (V): HA 3.985 3.985 4.191 -0.206 RESID 864 (V): C 175.964 175.964 175.681 0.283 RESID 864 (V): CA 62.342 62.342 63.056 -0.714 RESID 864 (V): CB 32.521 32.521 32.216 0.305 RESID 864 (V): H 8.102 8.102 8.184 -0.082 RESID 865 (Q): N 124.642 124.642 121.568 3.074 RESID 865 (Q): HA 4.286 4.286 4.468 -0.182 RESID 865 (Q): C 175.443 175.443 174.217 1.226 RESID 865 (Q): CA 55.595 55.595 54.705 0.890 RESID 865 (Q): CB 29.739 29.739 29.852 -0.113 RESID 865 (Q): H 8.333 8.333 8.012 0.321 RESID 866 (V): N 123.436 123.436 121.188 2.248 RESID 866 (V): HA 3.969 3.969 4.197 -0.228 RESID 866 (V): C 175.685 175.685 175.965 -0.280 RESID 866 (V): CA 62.398 62.398 62.421 -0.023 RESID 866 (V): CB 32.832 32.832 32.147 0.685 RESID 866 (V): H 8.189 8.189 8.491 -0.302 RESID 867 (L): N 127.515 127.515 129.079 -1.564 RESID 867 (L): HA 4.262 4.262 4.697 -0.435 RESID 867 (L): C 177.037 177.037 177.504 -0.467 RESID 867 (L): CA 55.688 55.688 55.507 0.181 RESID 867 (L): CB 42.552 42.552 41.949 0.603 RESID 867 (L): H 8.679 8.679 8.771 -0.092 RESID 868 (E): N 120.794 120.794 118.163 2.631 RESID 868 (E): HA 4.219 4.219 4.154 0.065 RESID 868 (E): C 175.353 175.353 176.270 -0.917 RESID 868 (E): CA 55.753 55.753 56.960 -1.207 RESID 868 (E): CB 31.419 31.419 29.313 2.106 RESID 868 (E): H 8.272 8.272 8.505 -0.233 RESID 869 (Y): N 121.165 121.165 117.729 3.436 RESID 869 (Y): HA 4.700 4.700 4.640 0.060 RESID 869 (Y): C 176.824 176.824 175.014 1.810 RESID 869 (Y): CA 56.809 56.809 57.959 -1.150 RESID 869 (Y): CB 38.650 38.650 39.235 -0.585 RESID 869 (Y): H 8.003 8.003 7.386 0.617 RESID 870 (G): N 104.958 104.958 107.820 -2.862 RESID 870 (G): C 173.846 173.846 172.320 1.526 RESID 870 (G): CA 44.219 44.219 44.700 -0.481 RESID 870 (G): H 8.590 8.590 7.966 0.624 RESID 871 (E): N 122.341 122.341 120.092 2.249 RESID 871 (E): HA 5.222 5.222 5.365 -0.143 RESID 871 (E): C 173.827 173.827 174.129 -0.302 RESID 871 (E): CA 55.859 55.859 54.417 1.442 RESID 871 (E): CB 34.934 34.934 33.584 1.350 RESID 871 (E): H 9.246 9.246 8.150 1.096 RESID 872 (A): N 126.709 126.709 126.690 0.019 RESID 872 (A): HA 5.104 5.104 5.237 -0.133 RESID 872 (A): C 174.022 174.022 174.722 -0.700 RESID 872 (A): CA 50.135 50.135 51.052 -0.917 RESID 872 (A): CB 24.498 24.498 22.573 1.925 RESID 872 (A): H 9.266 9.266 8.845 0.421 RESID 873 (I): N 118.554 118.554 121.157 -2.603 RESID 873 (I): HA 4.614 4.614 4.950 -0.336 RESID 873 (I): C 176.132 176.132 175.230 0.902 RESID 873 (I): CA 58.788 58.788 59.276 -0.489 RESID 873 (I): CB 40.630 40.630 42.086 -1.456 RESID 873 (I): H 8.522 8.522 8.689 -0.167 RESID 874 (A): N 129.739 129.739 131.122 -1.383 RESID 874 (A): HA 4.037 4.037 4.202 -0.165 RESID 874 (A): C 178.259 178.259 177.311 0.948 RESID 874 (A): CA 53.337 53.337 52.733 0.604 RESID 874 (A): CB 21.278 21.278 19.196 2.082 RESID 874 (A): H 8.608 8.608 8.297 0.311 RESID 875 (K): N 127.308 127.308 125.306 2.002 RESID 875 (K): HA 4.024 4.024 3.840 0.184 RESID 875 (K): C 174.098 174.098 176.242 -2.144 RESID 875 (K): CA 57.099 57.099 58.742 -1.643 RESID 875 (K): CB 33.984 33.984 32.582 1.402 RESID 875 (K): H 9.298 9.298 8.714 0.584 RESID 876 (F): N 113.423 113.423 115.993 -2.570 RESID 876 (F): HA 4.911 4.911 4.697 0.214 RESID 876 (F): C 174.050 174.050 174.838 -0.788 RESID 876 (F): CA 53.845 53.845 55.747 -1.902 RESID 876 (F): CB 43.742 43.742 41.282 2.460 RESID 876 (F): H 7.328 7.328 7.630 -0.302 RESID 877 (N): N 116.437 116.437 119.445 -3.008 RESID 877 (N): HA 4.789 4.789 4.522 0.267 RESID 877 (N): C 174.454 174.454 173.954 0.500 RESID 877 (N): CA 53.535 53.535 53.660 -0.125 RESID 877 (N): CB 38.207 38.207 38.745 -0.538 RESID 877 (N): H 8.666 8.666 8.610 0.056 RESID 878 (F): N 123.179 123.179 121.230 1.949 RESID 878 (F): HA 4.665 4.665 4.599 0.066 RESID 878 (F): C 173.027 173.027 173.045 -0.018 RESID 878 (F): CA 56.104 56.104 57.677 -1.573 RESID 878 (F): CB 42.086 42.086 42.209 -0.123 RESID 878 (F): H 8.433 8.433 8.863 -0.430 RESID 879 (N): N 127.113 127.113 120.761 6.352 RESID 879 (N): HA 4.562 4.562 4.836 -0.274 RESID 879 (N): C 173.174 173.174 174.228 -1.054 RESID 879 (N): CA 50.930 50.930 52.028 -1.098 RESID 879 (N): CB 39.387 39.387 38.921 0.466 RESID 879 (N): H 8.000 8.000 7.752 0.248 RESID 880 (G): N 110.949 110.949 109.193 1.756 RESID 880 (G): C 173.383 173.383 173.707 -0.324 RESID 880 (G): CA 45.658 45.658 44.625 1.033 RESID 880 (G): H 7.997 7.997 8.420 -0.423 RESID 881 (D): N 122.408 122.408 116.528 5.880 RESID 881 (D): HA 4.633 4.633 4.718 -0.085 RESID 881 (D): C 176.286 176.286 176.181 0.105 RESID 881 (D): CA 55.196 55.196 54.048 1.148 RESID 881 (D): CB 43.140 43.140 41.444 1.696 RESID 881 (D): H 8.796 8.796 8.423 0.373 RESID 882 (T): N 108.354 108.354 111.883 -3.529 RESID 882 (T): HA 4.583 4.583 4.404 0.179 RESID 882 (T): C 175.948 175.948 174.535 1.413 RESID 882 (T): CA 60.352 60.352 61.969 -1.617 RESID 882 (T): CB 71.649 71.649 70.215 1.434 RESID 882 (T): H 7.541 7.541 7.807 -0.266 RESID 883 (Q): N 118.622 118.622 118.308 0.314 RESID 883 (Q): HA 4.152 4.152 4.409 -0.257 RESID 883 (Q): C 176.478 176.478 176.071 0.407 RESID 883 (Q): CA 58.196 58.196 56.838 1.358 RESID 883 (Q): CB 28.669 28.669 29.050 -0.381 RESID 883 (Q): H 8.710 8.710 8.610 0.100 RESID 884 (V): N 111.473 111.473 111.150 0.323 RESID 884 (V): HA 4.207 4.207 4.381 -0.174 RESID 884 (V): C 176.430 176.430 175.688 0.742 RESID 884 (V): CA 62.293 62.293 61.450 0.843 RESID 884 (V): CB 31.924 31.924 32.835 -0.911 RESID 884 (V): H 7.260 7.260 7.298 -0.038 RESID 885 (E): N 121.794 121.794 121.304 0.490 RESID 885 (E): HA 4.908 4.908 4.404 0.504 RESID 885 (E): C 175.369 175.369 176.177 -0.808 RESID 885 (E): CA 55.310 55.310 55.536 -0.226 RESID 885 (E): CB 31.789 31.789 30.102 1.687 RESID 885 (E): H 7.455 7.455 7.866 -0.411 RESID 886 (M): N 125.473 125.473 122.985 2.488 RESID 886 (M): HA 4.534 4.534 4.847 -0.313 RESID 886 (M): C 172.841 172.841 175.681 -2.840 RESID 886 (M): CA 54.129 54.129 53.967 0.162 RESID 886 (M): CB 35.157 35.157 33.850 1.307 RESID 886 (M): H 8.996 8.996 8.075 0.921 RESID 887 (S): N 118.425 118.425 121.026 -2.601 RESID 887 (S): HA 4.402 4.402 4.609 -0.207 RESID 887 (S): C 174.667 174.667 173.681 0.986 RESID 887 (S): CA 58.612 58.612 58.366 0.246 RESID 887 (S): CB 64.186 64.186 63.966 0.220 RESID 887 (S): H 7.888 7.888 8.720 -0.832 RESID 888 (F): N 116.363 116.363 123.827 -7.464 RESID 888 (F): HA 4.514 4.514 5.017 -0.503 RESID 888 (F): C 174.756 174.756 172.790 1.966 RESID 888 (F): CA 56.536 56.536 56.668 -0.132 RESID 888 (F): CB 39.802 39.802 40.863 -1.061 RESID 888 (F): H 8.780 8.780 8.173 0.607 RESID 889 (R): N 121.944 121.944 119.333 2.611 RESID 889 (R): HA 4.972 4.972 4.692 0.280 RESID 889 (R): C 175.318 175.318 175.335 -0.017 RESID 889 (R): CA 53.298 53.298 54.074 -0.776 RESID 889 (R): CB 32.886 32.886 33.435 -0.549 RESID 889 (R): H 10.187 10.187 8.803 1.384 RESID 890 (K): N 119.991 119.991 121.511 -1.520 RESID 890 (K): HA 3.248 3.248 4.061 -0.812 RESID 890 (K): C 176.504 176.504 177.751 -1.247 RESID 890 (K): CA 58.396 58.396 58.204 0.192 RESID 890 (K): CB 32.829 32.829 32.383 0.446 RESID 890 (K): H 8.360 8.360 8.462 -0.102 RESID 891 (G): N 113.950 113.950 115.693 -1.743 RESID 891 (G): C 174.298 174.298 174.227 0.071 RESID 891 (G): CA 44.668 44.668 45.192 -0.524 RESID 891 (G): H 8.673 8.673 8.629 0.044 RESID 892 (E): N 119.511 119.511 121.802 -2.291 RESID 892 (E): HA 4.116 4.116 4.343 -0.227 RESID 892 (E): C 174.618 174.618 176.139 -1.521 RESID 892 (E): CA 59.515 59.515 56.031 3.484 RESID 892 (E): CB 30.581 30.581 30.616 -0.035 RESID 892 (E): H 7.856 7.856 7.836 0.020 RESID 893 (R): N 122.979 122.979 121.390 1.589 RESID 893 (R): HA 4.597 4.597 4.612 -0.015 RESID 893 (R): C 174.836 174.836 176.331 -1.495 RESID 893 (R): CA 55.528 55.528 56.218 -0.690 RESID 893 (R): CB 31.040 31.040 31.073 -0.033 RESID 893 (R): H 8.120 8.120 8.595 -0.475 RESID 894 (I): N 122.659 122.659 122.380 0.279 RESID 894 (I): HA 4.063 4.063 4.322 -0.259 RESID 894 (I): C 175.789 175.789 174.743 1.046 RESID 894 (I): CA 60.266 60.266 60.191 0.075 RESID 894 (I): CB 43.427 43.427 42.402 1.025 RESID 894 (I): H 8.586 8.586 9.010 -0.424 RESID 895 (T): N 124.709 124.709 122.078 2.631 RESID 895 (T): HA 4.441 4.441 4.940 -0.499 RESID 895 (T): C 174.124 174.124 174.207 -0.083 RESID 895 (T): CA 62.837 62.837 61.952 0.885 RESID 895 (T): CB 69.246 69.246 69.838 -0.592 RESID 895 (T): H 9.078 9.078 8.671 0.407 RESID 896 (L): N 122.648 122.648 128.037 -5.389 RESID 896 (L): HA 4.389 4.389 4.452 -0.063 RESID 896 (L): C 174.836 174.836 176.274 -1.438 RESID 896 (L): H 8.583 8.583 8.168 0.415 RESID 897 (L): N 124.502 124.502 124.560 -0.058 RESID 897 (L): HA 4.332 4.332 4.480 -0.148 RESID 897 (L): C 176.645 176.645 177.393 -0.748 RESID 897 (L): CA 56.226 56.226 55.894 0.333 RESID 897 (L): CB 42.331 42.331 43.157 -0.826 RESID 897 (L): H 8.984 8.984 8.498 0.486 RESID 898 (R): N 108.422 108.422 114.140 -5.718 RESID 898 (R): HA 4.442 4.442 4.654 -0.212 RESID 898 (R): C 173.645 173.645 173.746 -0.101 RESID 898 (R): CA 55.241 55.241 55.195 0.046 RESID 898 (R): CB 31.609 31.609 31.917 -0.308 RESID 898 (R): H 7.413 7.413 7.649 -0.236 RESID 899 (Q): N 124.503 124.503 119.556 4.947 RESID 899 (Q): HA 4.192 4.192 4.746 -0.554 RESID 899 (Q): C 175.142 175.142 176.079 -0.937 RESID 899 (Q): CA 56.296 56.296 55.056 1.240 RESID 899 (Q): CB 28.489 28.489 29.340 -0.851 RESID 899 (Q): H 9.301 9.301 8.691 0.610 RESID 900 (V): N 129.109 129.109 127.445 1.664 RESID 900 (V): HA 3.666 3.666 3.810 -0.144 RESID 900 (V): C 175.298 175.298 176.443 -1.145 RESID 900 (V): CA 64.773 64.773 65.224 -0.451 RESID 900 (V): CB 32.821 32.821 32.390 0.431 RESID 900 (V): H 8.475 8.475 8.661 -0.186 RESID 901 (D): N 118.573 118.573 117.552 1.021 RESID 901 (D): HA 4.396 4.396 4.811 -0.415 RESID 901 (D): C 175.386 175.386 176.026 -0.640 RESID 901 (D): CA 53.300 53.300 54.331 -1.031 RESID 901 (D): CB 40.163 40.163 41.698 -1.535 RESID 901 (D): H 8.038 8.038 7.764 0.274 RESID 902 (E): N 114.492 114.492 117.668 -3.176 RESID 902 (E): HA 3.832 3.832 4.622 -0.790 RESID 902 (E): C 175.973 175.973 176.591 -0.618 RESID 902 (E): CA 59.095 59.095 57.496 1.599 RESID 902 (E): CB 29.507 29.507 31.535 -2.029 RESID 902 (E): H 8.784 8.784 8.502 0.282 RESID 903 (N): N 113.835 113.835 115.846 -2.011 RESID 903 (N): HA 4.864 4.864 4.892 -0.028 RESID 903 (N): C 175.238 175.238 173.659 1.579 RESID 903 (N): CA 53.800 53.800 53.421 0.379 RESID 903 (N): CB 42.210 42.210 40.070 2.140 RESID 903 (N): H 8.763 8.763 8.163 0.600 RESID 904 (W): N 121.517 121.517 118.914 2.603 RESID 904 (W): HA 4.950 4.950 5.119 -0.169 RESID 904 (W): C 175.223 175.223 174.910 0.313 RESID 904 (W): CA 57.179 57.179 56.635 0.545 RESID 904 (W): CB 31.286 31.286 32.712 -1.427 RESID 904 (W): H 8.141 8.141 7.650 0.491 RESID 905 (Y): N 121.365 121.365 116.638 4.727 RESID 905 (Y): HA 4.916 4.916 5.237 -0.321 RESID 905 (Y): C 173.702 173.702 172.816 0.886 RESID 905 (Y): CA 56.460 56.460 56.474 -0.014 RESID 905 (Y): CB 43.401 43.401 41.509 1.892 RESID 905 (Y): H 8.550 8.550 8.716 -0.166 RESID 906 (E): N 117.356 117.356 121.319 -3.963 RESID 906 (E): HA 4.885 4.885 4.819 0.066 RESID 906 (E): C 176.159 176.159 175.391 0.768 RESID 906 (E): CA 54.795 54.795 53.988 0.807 RESID 906 (E): CB 32.590 32.590 33.601 -1.011 RESID 906 (E): H 8.707 8.707 8.732 -0.025 RESID 907 (G): N 114.506 114.506 111.706 2.800 RESID 907 (G): C 169.408 169.408 171.916 -2.508 RESID 907 (G): CA 45.734 45.734 45.262 0.472 RESID 907 (G): H 9.334 9.334 8.385 0.949 RESID 908 (R): N 114.660 114.660 116.744 -2.084 RESID 908 (R): HA 5.377 5.377 5.269 0.108 RESID 908 (R): C 173.981 173.981 174.730 -0.749 RESID 908 (R): CA 54.277 54.277 54.485 -0.208 RESID 908 (R): CB 34.589 34.589 34.011 0.578 RESID 908 (R): H 8.694 8.694 8.481 0.213 RESID 909 (I): N 124.579 124.579 122.066 2.513 RESID 909 (I): HA 4.919 4.919 4.603 0.316 RESID 909 (I): C 175.024 175.024 174.822 0.202 RESID 909 (I): CA 56.699 56.699 59.056 -2.357 RESID 909 (I): CB 35.387 35.387 38.387 -3.000 RESID 909 (I): H 7.757 7.757 8.166 -0.409 RESID 910 (P): HA 4.629 4.629 4.209 0.420 RESID 910 (P): C 176.353 176.353 177.559 -1.206 RESID 910 (P): CA 52.798 52.798 64.483 -11.684 RESID 910 (P): CB 30.408 30.408 32.032 -1.624 RESID 911 (G): N 118.118 118.118 110.799 7.319 RESID 911 (G): C 173.987 173.987 174.308 -0.321 RESID 911 (G): CA 45.332 45.332 45.493 -0.161 RESID 911 (G): H 7.869 7.869 8.595 -0.726 RESID 912 (T): N 109.041 109.041 111.288 -2.247 RESID 912 (T): HA 4.469 4.469 3.932 0.537 RESID 912 (T): C 174.144 174.144 175.058 -0.914 RESID 912 (T): CA 60.194 60.194 63.369 -3.175 RESID 912 (T): CB 72.812 72.812 67.242 5.570 RESID 912 (T): H 7.743 7.743 8.070 -0.327 RESID 913 (S): N 126.292 126.292 115.332 10.960 RESID 913 (S): HA 4.671 4.671 4.227 0.444 RESID 913 (S): C 174.781 174.781 174.854 -0.073 RESID 913 (S): CA 57.411 57.411 60.189 -2.778 RESID 913 (S): CB 63.258 63.258 63.872 -0.614 RESID 913 (S): H 7.896 7.896 8.204 -0.308 RESID 914 (R): N 124.284 124.284 118.343 5.941 RESID 914 (R): HA 4.253 4.253 4.585 -0.332 RESID 914 (R): C 174.712 174.712 173.616 1.096 RESID 914 (R): CA 56.960 56.960 56.370 0.590 RESID 914 (R): CB 30.694 30.694 33.511 -2.817 RESID 914 (R): H 8.631 8.631 7.634 0.997 RESID 915 (Q): N 124.297 124.297 121.304 2.993 RESID 915 (Q): HA 5.381 5.381 5.371 0.010 RESID 915 (Q): C 174.377 174.377 174.050 0.327 RESID 915 (Q): CA 55.566 55.566 54.459 1.107 RESID 915 (Q): CB 31.006 31.006 32.793 -1.787 RESID 915 (Q): H 8.054 8.054 8.381 -0.327 RESID 916 (G): N 112.028 112.028 110.048 1.980 RESID 916 (G): C 172.185 172.185 171.330 0.855 RESID 916 (G): CA 45.247 45.247 45.535 -0.288 RESID 916 (G): H 8.818 8.818 8.270 0.548 RESID 917 (I): N 113.634 113.634 114.913 -1.279 RESID 917 (I): HA 6.028 6.028 4.389 1.639 RESID 917 (I): C 176.584 176.584 173.264 3.320 RESID 917 (I): CA 59.979 59.979 58.234 1.745 RESID 917 (I): CB 41.225 41.225 40.712 0.513 RESID 917 (I): H 8.714 8.714 7.433 1.281 RESID 918 (F): N 115.806 115.806 116.548 -0.742 RESID 918 (F): C 170.959 170.959 172.414 -1.455 RESID 918 (F): CA 55.619 55.619 54.535 1.084 RESID 918 (F): CB 38.622 38.622 38.816 -0.194 RESID 918 (F): H 8.573 8.573 7.876 0.697 RESID 919 (P): HA 4.100 4.100 4.487 -0.387 RESID 919 (P): C 178.655 178.655 177.597 1.058 RESID 919 (P): CA 60.998 60.998 61.763 -0.765 RESID 919 (P): CB 31.210 31.210 32.078 -0.868 RESID 920 (I): N 123.677 123.677 122.862 0.815 RESID 920 (I): HA 3.691 3.691 3.749 -0.058 RESID 920 (I): C 176.798 176.798 178.007 -1.209 RESID 920 (I): CA 63.373 63.373 64.831 -1.458 RESID 920 (I): CB 38.851 38.851 37.609 1.242 RESID 920 (I): H 7.949 7.949 8.115 -0.166 RESID 921 (T): N 106.993 106.993 115.779 -8.786 RESID 921 (T): HA 4.294 4.294 4.044 0.250 RESID 921 (T): C 175.639 175.639 175.820 -0.181 RESID 921 (T): CA 62.983 62.983 66.856 -3.873 RESID 921 (T): CB 69.104 69.104 68.708 0.396 RESID 921 (T): H 7.500 7.500 8.287 -0.787 RESID 922 (Y): N 118.600 118.600 118.261 0.339 RESID 922 (Y): HA 4.640 4.640 4.761 -0.121 RESID 922 (Y): C 175.481 175.481 175.253 0.228 RESID 922 (Y): CA 59.448 59.448 57.268 2.180 RESID 922 (Y): CB 38.600 38.600 38.229 0.371 RESID 922 (Y): H 7.836 7.836 7.934 -0.098 RESID 923 (V): N 109.058 109.058 113.837 -4.779 RESID 923 (V): HA 4.959 4.959 4.827 0.132 RESID 923 (V): C 172.905 172.905 174.346 -1.441 RESID 923 (V): CA 58.490 58.490 58.914 -0.424 RESID 923 (V): CB 35.287 35.287 35.386 -0.099 RESID 923 (V): H 7.701 7.701 7.536 0.165 RESID 924 (D): N 120.115 120.115 122.031 -1.916 RESID 924 (D): HA 4.934 4.934 4.797 0.137 RESID 924 (D): C 175.863 175.863 174.654 1.209 RESID 924 (D): CA 52.934 52.934 52.024 0.910 RESID 924 (D): CB 42.263 42.263 43.499 -1.236 RESID 924 (D): H 8.658 8.658 8.564 0.094 RESID 925 (V): N 125.090 125.090 126.297 -1.207 RESID 925 (V): HA 3.679 3.679 4.167 -0.488 RESID 925 (V): C 175.620 175.620 176.038 -0.418 RESID 925 (V): CA 64.215 64.215 61.053 3.162 RESID 925 (V): CB 31.721 31.721 31.444 0.277 RESID 925 (V): H 8.911 8.911 8.420 0.491 RESID 926 (I): N 129.390 129.390 128.561 0.829 RESID 926 (I): HA 4.037 4.037 3.776 0.261 RESID 926 (I): C 175.683 175.683 176.396 -0.713 RESID 926 (I): CA 61.578 61.578 63.269 -1.690 RESID 926 (I): CB 38.547 38.547 38.377 0.170 RESID 926 (I): H 8.519 8.519 8.512 0.007 RESID 927 (K): N 122.060 122.060 118.123 3.937 RESID 927 (K): HA 4.612 4.612 4.482 0.130 RESID 927 (K): C 175.204 175.204 174.642 0.562 RESID 927 (K): CA 55.597 55.597 55.115 0.481 RESID 927 (K): CB 35.633 35.633 35.119 0.514 RESID 927 (K): H 8.017 8.017 7.397 0.620 RESID 928 (R): N 126.441 126.441 123.860 2.581 RESID 928 (R): HA 4.427 4.427 4.506 -0.079 RESID 928 (R): C 173.959 173.959 174.228 -0.269 RESID 928 (R): CA 55.488 55.488 53.757 1.731 RESID 928 (R): CB 29.713 29.713 30.561 -0.848 RESID 928 (R): H 8.729 8.729 8.559 0.170 RESID 929 (P): HA 4.513 4.513 4.323 0.190 RESID 929 (P): CA 62.718 62.718 62.743 -0.025 RESID 929 (P): CB 31.616 31.616 32.558 -0.942 N HA C CA CB H RESID 791 (S): 0.493 -0.168 0.716 0.145 -0.173 0.440 RESID 792 (G): 0.621 ----- 0.893 0.540 ----- 0.123 RESID 793 (S): -1.114 -0.050 0.205 -0.252 -0.410 -0.189 RESID 794 (E): 1.306 -0.397 1.204 0.354 -1.489 -0.106 RESID 795 (M): 0.414 -0.992 0.538 0.743 -4.246 -0.262 RESID 796 (R): 1.655 -0.047 -0.482 -0.065 -1.206 -0.216 RESID 797 (P): ----- 0.303 0.540 -0.220 0.486 ----- RESID 798 (A): -3.073 -0.377 -1.776 1.013 0.535 0.078 RESID 799 (R): -2.616 0.373 1.368 -0.992 0.421 0.433 RESID 800 (A): -2.509 -0.126 0.834 0.676 -0.942 -0.071 RESID 801 (K): 2.228 -0.151 -1.718 -1.188 0.619 1.071 RESID 802 (F): -4.112 0.094 -1.264 -2.915 0.857 -0.538 RESID 803 (D): -3.571 -0.329 1.069 0.474 -0.713 -0.291 RESID 804 (F): 0.434 0.126 0.525 -0.409 -0.485 0.148 RESID 805 (K): 1.556 -0.137 -0.158 -0.011 -2.133 0.058 RESID 806 (A): 1.562 -0.172 0.716 -0.242 0.949 -0.785 RESID 807 (Q): 0.775 -0.062 -0.062 -0.889 1.448 0.445 RESID 808 (T): -0.586 0.089 0.273 -0.713 0.558 -0.625 RESID 809 (L): -0.265 0.072 0.271 -0.117 0.277 -0.214 RESID 810 (K): -0.990 0.187 0.140 -1.704 0.233 0.148 RESID 811 (E): 3.541 0.081 -0.930 -0.343 0.757 -0.420 RESID 812 (L): 9.751 ----- -2.156 -0.502 1.886 1.110 RESID 813 (P): ----- -0.152 1.339 0.215 -0.651 ----- RESID 814 (L): -4.170 0.240 0.825 -0.413 1.131 -0.377 RESID 815 (Q): 2.732 0.212 0.451 -0.048 -0.454 0.505 RESID 816 (K): -4.846 -0.650 -0.136 0.499 0.376 -0.112 RESID 817 (G): -0.146 ----- -0.295 0.130 ----- -0.321 RESID 818 (D): 0.802 -0.278 -0.804 1.030 -0.355 0.095 RESID 819 (I): -3.517 0.174 0.027 -0.348 -0.951 0.152 RESID 820 (V): 3.257 -0.183 -1.036 -0.632 -0.288 0.049 RESID 821 (Y): -1.439 -0.245 -0.117 0.393 0.078 0.216 RESID 822 (I): 0.529 -0.610 1.160 1.058 0.741 0.941 RESID 823 (Y): 2.418 0.207 0.524 -1.874 -2.477 1.233 RESID 824 (K): -3.157 0.073 0.300 0.446 0.014 -0.491 RESID 825 (Q): 1.035 0.748 -0.110 1.573 0.212 0.474 RESID 826 (I): 0.307 0.114 -1.233 -1.285 0.001 -0.212 RESID 827 (D): 2.530 -0.427 0.673 0.966 -2.711 -0.013 RESID 828 (Q): -4.438 -0.224 -0.327 -0.098 -0.284 0.061 RESID 829 (N): 0.965 -0.003 1.691 0.417 2.792 0.879 RESID 830 (W): 2.483 -0.067 0.151 2.107 1.321 0.548 RESID 831 (Y): 0.186 0.474 0.513 -0.642 -0.044 0.366 RESID 832 (E): -2.518 0.036 1.352 0.308 -0.210 0.669 RESID 833 (G): 4.087 ----- -3.248 0.867 ----- 0.707 RESID 834 (E): -3.135 -0.014 0.080 -0.193 1.223 -0.129 RESID 835 (H): -3.906 -0.234 0.098 0.109 0.972 -0.540 RESID 836 (H): 1.132 0.218 -0.354 -1.048 -0.152 -0.002 RESID 837 (G): -0.970 ----- -0.381 0.412 ----- 0.412 RESID 838 (R): 2.673 -0.213 -0.776 -0.223 -0.985 -0.503 RESID 839 (V): 1.641 -0.167 2.804 0.293 -0.982 -0.133 RESID 840 (G): -1.174 ----- -0.842 0.330 ----- 0.736 RESID 841 (I): -4.316 0.738 2.244 0.462 -1.072 0.685 RESID 842 (F): 0.239 0.039 -0.921 -1.139 -2.493 0.382 RESID 843 (P): ----- -0.978 -0.232 -1.306 -0.483 ----- RESID 844 (R): -3.412 -0.077 0.206 -0.837 0.999 -0.384 RESID 845 (T): -5.641 -0.077 0.014 -1.913 0.293 -0.277 RESID 846 (Y): -1.217 -0.218 0.392 -0.244 -1.480 -0.796 RESID 847 (I): -0.270 -0.051 -0.183 -0.788 -0.474 -0.058 RESID 848 (E): 0.443 -0.068 0.192 -0.737 -0.310 0.231 RESID 849 (L): -2.903 -0.101 0.474 0.276 -0.583 0.075 RESID 850 (L): -2.366 0.456 0.188 -1.874 0.156 -0.568 RESID 852 (P): ----- 0.030 -0.474 -0.505 -0.201 ----- RESID 853 (A): -3.136 0.062 -0.103 -0.513 1.646 -0.200 RESID 854 (E): -2.469 -0.133 -0.699 -0.360 0.833 0.148 RESID 855 (K): 5.551 0.059 -1.135 -1.397 0.897 0.093 RESID 856 (A): 3.964 0.380 0.598 -1.348 2.035 0.237 RESID 857 (Q): 1.047 ----- 0.475 -1.669 1.132 0.151 RESID 858 (P): ----- -0.018 -0.067 -0.131 -0.126 ----- RESID 859 (K): -3.236 0.089 0.267 -0.449 1.971 -0.117 RESID 860 (K): 2.480 0.284 0.484 -0.813 1.825 0.003 RESID 861 (L): 0.912 -0.039 0.125 0.378 -0.258 0.079 RESID 862 (T): 4.700 0.521 -0.706 -1.573 1.093 -0.075 RESID 863 (P): ----- -0.190 0.583 0.945 -0.387 ----- RESID 864 (V): 1.709 -0.206 0.283 -0.714 0.305 -0.082 RESID 865 (Q): 3.074 -0.182 1.226 0.890 -0.113 0.321 RESID 866 (V): 2.248 -0.228 -0.280 -0.023 0.685 -0.302 RESID 867 (L): -1.564 -0.435 -0.467 0.181 0.603 -0.092 RESID 868 (E): 2.631 0.065 -0.917 -1.207 2.106 -0.233 RESID 869 (Y): 3.436 0.060 1.810 -1.150 -0.585 0.617 RESID 870 (G): -2.862 ----- 1.526 -0.481 ----- 0.624 RESID 871 (E): 2.249 -0.143 -0.302 1.442 1.350 1.096 RESID 872 (A): 0.019 -0.133 -0.700 -0.917 1.925 0.421 RESID 873 (I): -2.603 -0.336 0.902 -0.489 -1.456 -0.167 RESID 874 (A): -1.383 -0.165 0.948 0.604 2.082 0.311 RESID 875 (K): 2.002 0.184 -2.144 -1.643 1.402 0.584 RESID 876 (F): -2.570 0.214 -0.788 -1.902 2.460 -0.302 RESID 877 (N): -3.008 0.267 0.500 -0.125 -0.538 0.056 RESID 878 (F): 1.949 0.066 -0.018 -1.573 -0.123 -0.430 RESID 879 (N): 6.352 -0.274 -1.054 -1.098 0.466 0.248 RESID 880 (G): 1.756 ----- -0.324 1.033 ----- -0.423 RESID 881 (D): 5.880 -0.085 0.105 1.148 1.696 0.373 RESID 882 (T): -3.529 0.179 1.413 -1.617 1.434 -0.266 RESID 883 (Q): 0.314 -0.257 0.407 1.358 -0.381 0.100 RESID 884 (V): 0.323 -0.174 0.742 0.843 -0.911 -0.038 RESID 885 (E): 0.490 0.504 -0.808 -0.226 1.687 -0.411 RESID 886 (M): 2.488 -0.313 -2.840 0.162 1.307 0.921 RESID 887 (S): -2.601 -0.207 0.986 0.246 0.220 -0.832 RESID 888 (F): -7.464 -0.503 1.966 -0.132 -1.061 0.607 RESID 889 (R): 2.611 0.280 -0.017 -0.776 -0.549 1.384 RESID 890 (K): -1.520 -0.812 -1.247 0.192 0.446 -0.102 RESID 891 (G): -1.743 ----- 0.071 -0.524 ----- 0.044 RESID 892 (E): -2.291 -0.227 -1.521 3.484 -0.035 0.020 RESID 893 (R): 1.589 -0.015 -1.495 -0.690 -0.033 -0.475 RESID 894 (I): 0.279 -0.259 1.046 0.075 1.025 -0.424 RESID 895 (T): 2.631 -0.499 -0.083 0.885 -0.592 0.407 RESID 896 (L): -5.389 -0.063 -1.438 ----- ----- 0.415 RESID 897 (L): -0.058 -0.148 -0.748 0.333 -0.826 0.486 RESID 898 (R): -5.718 -0.212 -0.101 0.046 -0.308 -0.236 RESID 899 (Q): 4.947 -0.554 -0.937 1.240 -0.851 0.610 RESID 900 (V): 1.664 -0.144 -1.145 -0.451 0.431 -0.186 RESID 901 (D): 1.021 -0.415 -0.640 -1.031 -1.535 0.274 RESID 902 (E): -3.176 -0.790 -0.618 1.599 -2.029 0.282 RESID 903 (N): -2.011 -0.028 1.579 0.379 2.140 0.600 RESID 904 (W): 2.603 -0.169 0.313 0.545 -1.427 0.491 RESID 905 (Y): 4.727 -0.321 0.886 -0.014 1.892 -0.166 RESID 906 (E): -3.963 0.066 0.768 0.807 -1.011 -0.025 RESID 907 (G): 2.800 ----- -2.508 0.472 ----- 0.949 RESID 908 (R): -2.084 0.108 -0.749 -0.208 0.578 0.213 RESID 909 (I): 2.513 0.316 0.202 -2.357 -3.000 -0.409 RESID 910 (P): ----- 0.420 -1.206 -11.684 -1.624 ----- RESID 911 (G): 7.319 ----- -0.321 -0.161 ----- -0.726 RESID 912 (T): -2.247 0.537 -0.914 -3.175 5.570 -0.327 RESID 913 (S): 10.960 0.444 -0.073 -2.778 -0.614 -0.308 RESID 914 (R): 5.941 -0.332 1.096 0.590 -2.817 0.997 RESID 915 (Q): 2.993 0.010 0.327 1.107 -1.787 -0.327 RESID 916 (G): 1.980 ----- 0.855 -0.288 ----- 0.548 RESID 917 (I): -1.279 1.639 3.320 1.745 0.513 1.281 RESID 918 (F): -0.742 ----- -1.455 1.084 -0.194 0.697 RESID 919 (P): ----- -0.387 1.058 -0.765 -0.868 ----- RESID 920 (I): 0.815 -0.058 -1.209 -1.458 1.242 -0.166 RESID 921 (T): -8.786 0.250 -0.181 -3.873 0.396 -0.787 RESID 922 (Y): 0.339 -0.121 0.228 2.180 0.371 -0.098 RESID 923 (V): -4.779 0.132 -1.441 -0.424 -0.099 0.165 RESID 924 (D): -1.916 0.137 1.209 0.910 -1.236 0.094 RESID 925 (V): -1.207 -0.488 -0.418 3.162 0.277 0.491 RESID 926 (I): 0.829 0.261 -0.713 -1.690 0.170 0.007 RESID 927 (K): 3.937 0.130 0.562 0.481 0.514 0.620 RESID 928 (R): 2.581 -0.079 -0.269 1.731 -0.848 0.170 RESID 929 (P): ----- 0.190 ----- -0.025 -0.942 ----- DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 129 Average Difference: -0.114 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 147 Average Difference: 0.045 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 137 Average Difference: 0.007 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 138 Average Difference: 0.234 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 127 Average Difference: -0.056 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 129 Average Difference: -0.111 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.610 -0.214 RESID 790 (M): CA 55.378 55.378 55.727 -0.349 RESID 790 (M): CB 32.960 32.960 33.666 -0.706 RESID 791 (S): N 118.373 118.373 117.707 0.666 RESID 791 (S): HA 4.362 4.362 4.637 -0.275 RESID 791 (S): C 175.043 175.043 174.859 0.184 RESID 791 (S): CA 58.532 58.532 57.923 0.609 RESID 791 (S): CB 63.749 63.749 64.250 -0.501 RESID 791 (S): H 8.657 8.657 8.725 -0.068 RESID 792 (G): N 111.254 111.254 111.007 0.247 RESID 792 (G): C 174.362 174.362 175.390 -1.028 RESID 792 (G): CA 45.539 45.539 45.420 0.119 RESID 792 (G): H 8.560 8.560 8.649 -0.089 RESID 793 (S): N 115.369 115.369 115.070 0.299 RESID 793 (S): HA 4.409 4.409 4.387 0.022 RESID 793 (S): C 174.396 174.396 175.240 -0.844 RESID 793 (S): CA 58.485 58.485 60.552 -2.067 RESID 793 (S): CB 63.845 63.845 63.122 0.723 RESID 793 (S): H 8.102 8.102 8.406 -0.304 RESID 794 (E): N 122.660 122.660 118.447 4.213 RESID 794 (E): HA 4.210 4.210 4.526 -0.316 RESID 794 (E): C 175.970 175.970 176.241 -0.271 RESID 794 (E): CA 56.849 56.849 55.879 0.970 RESID 794 (E): CB 30.261 30.261 30.490 -0.229 RESID 794 (E): H 8.565 8.565 8.199 0.366 RESID 795 (M): N 119.544 119.544 119.037 0.507 RESID 795 (M): HA 4.653 4.653 5.118 -0.465 RESID 795 (M): C 175.590 175.590 176.518 -0.928 RESID 795 (M): CA 55.135 55.135 56.162 -1.027 RESID 795 (M): CB 32.378 32.378 34.705 -2.326 RESID 795 (M): H 8.156 8.156 7.688 0.468 RESID 796 (R): N 122.177 122.177 120.893 1.284 RESID 796 (R): HA 4.911 4.911 4.893 0.018 RESID 796 (R): C 173.378 173.378 173.347 0.031 RESID 796 (R): CA 52.935 52.935 54.106 -1.171 RESID 796 (R): CB 32.172 32.172 33.190 -1.018 RESID 796 (R): H 8.358 8.358 8.803 -0.445 RESID 797 (P): HA 4.696 4.696 4.304 0.392 RESID 797 (P): C 175.805 175.805 175.243 0.562 RESID 797 (P): CA 62.157 62.157 63.151 -0.994 RESID 797 (P): CB 32.377 32.377 31.945 0.432 RESID 798 (A): N 123.383 123.383 124.482 -1.099 RESID 798 (A): HA 4.699 4.699 4.948 -0.249 RESID 798 (A): C 173.534 173.534 174.982 -1.448 RESID 798 (A): CA 50.823 50.823 50.131 0.692 RESID 798 (A): CB 23.723 23.723 23.583 0.140 RESID 798 (A): H 8.820 8.820 8.991 -0.171 RESID 799 (R): N 118.968 118.968 121.137 -2.169 RESID 799 (R): HA 5.341 5.341 4.900 0.441 RESID 799 (R): C 176.215 176.215 174.811 1.404 RESID 799 (R): CA 53.122 53.122 54.037 -0.915 RESID 799 (R): CB 34.439 34.439 33.964 0.475 RESID 799 (R): H 8.803 8.803 8.089 0.714 RESID 800 (A): N 128.073 128.073 130.145 -2.072 RESID 800 (A): HA 4.537 4.537 4.588 -0.051 RESID 800 (A): C 178.146 178.146 176.993 1.153 RESID 800 (A): CA 52.208 52.208 51.608 0.600 RESID 800 (A): CB 18.654 18.654 19.301 -0.647 RESID 800 (A): H 9.037 9.037 8.986 0.051 RESID 801 (K): N 127.334 127.334 125.658 1.676 RESID 801 (K): HA 3.758 3.758 3.884 -0.126 RESID 801 (K): C 174.213 174.213 176.173 -1.960 RESID 801 (K): CA 57.344 57.344 58.843 -1.499 RESID 801 (K): CB 33.647 33.647 32.939 0.708 RESID 801 (K): H 9.291 9.291 8.478 0.813 RESID 802 (F): N 111.696 111.696 115.825 -4.129 RESID 802 (F): HA 4.741 4.741 4.706 0.035 RESID 802 (F): C 173.408 173.408 174.321 -0.913 RESID 802 (F): CA 53.369 53.369 56.949 -3.580 RESID 802 (F): CB 43.242 43.242 42.224 1.018 RESID 802 (F): H 7.069 7.069 7.511 -0.442 RESID 803 (D): N 117.498 117.498 121.418 -3.920 RESID 803 (D): HA 4.524 4.524 4.874 -0.350 RESID 803 (D): C 175.782 175.782 175.083 0.699 RESID 803 (D): CA 54.726 54.726 54.487 0.239 RESID 803 (D): CB 41.154 41.154 41.546 -0.392 RESID 803 (D): H 8.339 8.339 8.640 -0.301 RESID 804 (F): N 123.264 123.264 127.218 -3.954 RESID 804 (F): HA 4.992 4.992 4.687 0.305 RESID 804 (F): C 173.750 173.750 174.039 -0.289 RESID 804 (F): CA 56.221 56.221 56.467 -0.246 RESID 804 (F): CB 42.132 42.132 42.182 -0.050 RESID 804 (F): H 9.223 9.223 8.635 0.588 RESID 805 (K): N 129.548 129.548 127.765 1.783 RESID 805 (K): HA 4.121 4.121 4.243 -0.122 RESID 805 (K): C 174.042 174.042 174.554 -0.512 RESID 805 (K): CA 54.368 54.368 54.510 -0.142 RESID 805 (K): CB 31.781 31.781 33.358 -1.577 RESID 805 (K): H 8.125 8.125 7.920 0.205 RESID 806 (A): N 127.231 127.231 127.844 -0.613 RESID 806 (A): HA 3.882 3.882 4.222 -0.340 RESID 806 (A): C 178.066 178.066 177.610 0.456 RESID 806 (A): CA 51.598 51.598 52.688 -1.090 RESID 806 (A): CB 20.505 20.505 19.417 1.088 RESID 806 (A): H 7.291 7.291 8.324 -1.033 RESID 807 (Q): N 121.482 121.482 120.456 1.026 RESID 807 (Q): HA 4.326 4.326 4.383 -0.057 RESID 807 (Q): C 175.927 175.927 176.003 -0.076 RESID 807 (Q): CA 56.206 56.206 56.917 -0.711 RESID 807 (Q): CB 30.942 30.942 29.223 1.719 RESID 807 (Q): H 9.375 9.375 9.116 0.259 RESID 808 (T): N 108.842 108.842 110.401 -1.559 RESID 808 (T): HA 4.661 4.661 4.519 0.142 RESID 808 (T): C 175.262 175.262 175.028 0.234 RESID 808 (T): CA 59.313 59.313 59.900 -0.587 RESID 808 (T): CB 71.810 71.810 71.731 0.079 RESID 808 (T): H 7.472 7.472 7.818 -0.346 RESID 809 (L): N 119.518 119.518 119.329 0.189 RESID 809 (L): HA 4.200 4.200 4.100 0.100 RESID 809 (L): C 177.895 177.895 176.643 1.252 RESID 809 (L): CA 57.087 57.087 57.290 -0.203 RESID 809 (L): CB 41.901 41.901 41.546 0.355 RESID 809 (L): H 8.387 8.387 8.506 -0.119 RESID 810 (K): N 115.587 115.587 118.445 -2.858 RESID 810 (K): HA 4.230 4.230 4.088 0.142 RESID 810 (K): C 177.172 177.172 176.609 0.563 RESID 810 (K): CA 56.807 56.807 57.859 -1.052 RESID 810 (K): CB 33.059 33.059 32.808 0.251 RESID 810 (K): H 7.707 7.707 8.016 -0.309 RESID 811 (E): N 119.522 119.522 118.249 1.273 RESID 811 (E): HA 4.699 4.699 4.449 0.250 RESID 811 (E): C 174.240 174.240 175.289 -1.049 RESID 811 (E): CA 55.419 55.419 55.990 -0.571 RESID 811 (E): CB 32.354 32.354 30.686 1.668 RESID 811 (E): H 7.244 7.244 7.535 -0.291 RESID 812 (L): N 126.910 126.910 122.585 4.325 RESID 812 (L): C 172.269 172.269 175.674 -3.405 RESID 812 (L): CA 50.511 50.511 51.389 -0.878 RESID 812 (L): CB 45.092 45.092 42.996 2.096 RESID 812 (L): H 9.168 9.168 8.559 0.609 RESID 813 (P): HA 4.437 4.437 4.919 -0.482 RESID 813 (P): C 176.755 176.755 175.631 1.124 RESID 813 (P): CA 62.546 62.546 62.560 -0.014 RESID 813 (P): CB 31.975 31.975 32.986 -1.011 RESID 814 (L): N 118.726 118.726 121.178 -2.452 RESID 814 (L): HA 4.646 4.646 4.676 -0.030 RESID 814 (L): C 176.452 176.452 175.557 0.895 RESID 814 (L): CA 53.391 53.391 53.775 -0.384 RESID 814 (L): CB 46.896 46.896 46.594 0.302 RESID 814 (L): H 8.532 8.532 8.810 -0.278 RESID 815 (Q): N 123.473 123.473 118.979 4.494 RESID 815 (Q): HA 4.751 4.751 4.868 -0.117 RESID 815 (Q): C 174.820 174.820 175.206 -0.386 RESID 815 (Q): CA 53.336 53.336 53.633 -0.297 RESID 815 (Q): CB 31.094 31.094 31.681 -0.587 RESID 815 (Q): H 8.938 8.938 8.400 0.538 RESID 816 (K): N 122.982 122.982 125.278 -2.296 RESID 816 (K): HA 3.115 3.115 3.594 -0.479 RESID 816 (K): C 177.030 177.030 177.483 -0.453 RESID 816 (K): CA 58.676 58.676 58.295 0.380 RESID 816 (K): CB 32.242 32.242 31.976 0.266 RESID 816 (K): H 8.888 8.888 8.935 -0.047 RESID 817 (G): N 115.370 115.370 115.213 0.157 RESID 817 (G): C 174.271 174.271 174.271 0.000 RESID 817 (G): CA 44.661 44.661 44.494 0.167 RESID 817 (G): H 8.870 8.870 8.888 -0.018 RESID 818 (D): N 123.102 123.102 121.636 1.466 RESID 818 (D): HA 4.329 4.329 4.396 -0.067 RESID 818 (D): C 175.076 175.076 175.229 -0.153 RESID 818 (D): CA 55.595 55.595 55.062 0.533 RESID 818 (D): CB 41.538 41.538 41.708 -0.170 RESID 818 (D): H 8.468 8.468 8.178 0.290 RESID 819 (I): N 121.053 121.053 123.717 -2.664 RESID 819 (I): HA 4.820 4.820 4.614 0.206 RESID 819 (I): C 175.630 175.630 175.179 0.451 RESID 819 (I): CA 58.602 58.602 58.499 0.103 RESID 819 (I): CB 36.541 36.541 37.895 -1.354 RESID 819 (I): H 8.286 8.286 8.366 -0.080 RESID 820 (V): N 124.554 124.554 121.387 3.167 RESID 820 (V): HA 4.679 4.679 5.112 -0.433 RESID 820 (V): C 172.751 172.751 174.036 -1.285 RESID 820 (V): CA 57.861 57.861 58.190 -0.329 RESID 820 (V): CB 34.372 34.372 34.503 -0.131 RESID 820 (V): H 8.717 8.717 8.726 -0.009 RESID 821 (Y): N 120.296 120.296 122.360 -2.064 RESID 821 (Y): HA 4.803 4.803 4.811 -0.008 RESID 821 (Y): C 175.760 175.760 175.769 -0.009 RESID 821 (Y): CA 56.838 56.838 56.959 -0.121 RESID 821 (Y): CB 40.132 40.132 39.821 0.311 RESID 821 (Y): H 8.360 8.360 8.859 -0.499 RESID 822 (I): N 123.440 123.440 125.338 -1.898 RESID 822 (I): HA 3.865 3.865 4.542 -0.677 RESID 822 (I): C 176.541 176.541 176.145 0.396 RESID 822 (I): CA 62.327 62.327 61.927 0.400 RESID 822 (I): CB 39.429 39.429 38.399 1.030 RESID 822 (I): H 8.991 8.991 8.405 0.586 RESID 823 (Y): N 127.197 127.197 125.643 1.554 RESID 823 (Y): HA 5.068 5.068 4.980 0.088 RESID 823 (Y): C 176.327 176.327 174.807 1.520 RESID 823 (Y): CA 56.331 56.331 56.081 0.250 RESID 823 (Y): CB 38.285 38.285 40.584 -2.299 RESID 823 (Y): H 9.699 9.699 8.365 1.334 RESID 824 (K): N 113.691 113.691 119.721 -6.030 RESID 824 (K): HA 4.664 4.664 4.478 0.186 RESID 824 (K): C 174.044 174.044 173.850 0.194 RESID 824 (K): CA 55.301 55.301 55.778 -0.477 RESID 824 (K): CB 35.104 35.104 34.481 0.623 RESID 824 (K): H 7.904 7.904 7.155 0.749 RESID 825 (Q): N 122.998 122.998 125.057 -2.059 RESID 825 (Q): HA 4.614 4.614 4.047 0.567 RESID 825 (Q): C 175.372 175.372 174.949 0.423 RESID 825 (Q): CA 55.970 55.970 55.728 0.242 RESID 825 (Q): CB 29.014 29.014 29.303 -0.289 RESID 825 (Q): H 9.091 9.091 8.631 0.460 RESID 826 (I): N 126.911 126.911 124.880 2.031 RESID 826 (I): HA 3.950 3.950 4.094 -0.144 RESID 826 (I): C 175.447 175.447 176.052 -0.605 RESID 826 (I): CA 62.062 62.062 61.726 0.336 RESID 826 (I): CB 38.179 38.179 38.473 -0.294 RESID 826 (I): H 8.356 8.356 8.282 0.074 RESID 827 (D): N 118.575 118.575 117.818 0.757 RESID 827 (D): HA 4.419 4.419 4.813 -0.394 RESID 827 (D): C 175.673 175.673 174.592 1.081 RESID 827 (D): CA 53.255 53.255 52.433 0.822 RESID 827 (D): CB 40.120 40.120 43.298 -3.179 RESID 827 (D): H 7.952 7.952 7.816 0.136 RESID 828 (Q): N 113.633 113.633 117.170 -3.537 RESID 828 (Q): HA 3.872 3.872 3.981 -0.109 RESID 828 (Q): C 175.745 175.745 176.156 -0.411 RESID 828 (Q): CA 58.261 58.261 58.966 -0.705 RESID 828 (Q): CB 28.498 28.498 29.079 -0.581 RESID 828 (Q): H 8.468 8.468 8.493 -0.025 RESID 829 (N): N 114.412 114.412 114.463 -0.051 RESID 829 (N): HA 4.742 4.742 4.842 -0.100 RESID 829 (N): C 175.652 175.652 174.143 1.509 RESID 829 (N): CA 53.641 53.641 53.128 0.513 RESID 829 (N): CB 41.815 41.815 39.206 2.609 RESID 829 (N): H 8.799 8.799 8.351 0.448 RESID 830 (W): N 121.661 121.661 119.262 2.399 RESID 830 (W): HA 4.810 4.810 4.843 -0.033 RESID 830 (W): C 175.077 175.077 174.842 0.235 RESID 830 (W): CA 57.290 57.290 56.687 0.604 RESID 830 (W): CB 32.570 32.570 31.924 0.646 RESID 830 (W): H 8.033 8.033 7.688 0.345 RESID 831 (Y): N 120.163 120.163 120.812 -0.649 RESID 831 (Y): HA 5.045 5.045 4.719 0.326 RESID 831 (Y): C 173.672 173.672 173.424 0.248 RESID 831 (Y): CA 56.372 56.372 57.333 -0.961 RESID 831 (Y): CB 42.726 42.726 43.120 -0.394 RESID 831 (Y): H 8.721 8.721 8.485 0.236 RESID 832 (E): N 117.935 117.935 121.121 -3.186 RESID 832 (E): HA 4.937 4.937 5.072 -0.135 RESID 832 (E): C 176.121 176.121 175.024 1.097 RESID 832 (E): CA 54.404 54.404 53.828 0.576 RESID 832 (E): CB 33.955 33.955 33.839 0.116 RESID 832 (E): H 8.696 8.696 8.185 0.511 RESID 833 (G): N 115.171 115.171 111.642 3.529 RESID 833 (G): C 168.962 168.962 172.064 -3.102 RESID 833 (G): CA 46.623 46.623 45.685 0.938 RESID 833 (G): H 9.063 9.063 8.246 0.817 RESID 834 (E): N 117.849 117.849 120.832 -2.983 RESID 834 (E): HA 5.689 5.689 5.638 0.051 RESID 834 (E): C 175.077 175.077 174.792 0.285 RESID 834 (E): CA 53.966 53.966 54.269 -0.303 RESID 834 (E): CB 35.044 35.044 33.852 1.192 RESID 834 (E): H 8.708 8.708 8.855 -0.147 RESID 835 (H): N 120.973 120.973 125.156 -4.183 RESID 835 (H): HA 4.834 4.834 5.175 -0.341 RESID 835 (H): C 174.509 174.509 174.709 -0.200 RESID 835 (H): CA 56.249 56.249 56.137 0.112 RESID 835 (H): CB 33.211 33.211 32.727 0.484 RESID 835 (H): H 8.799 8.799 9.222 -0.423 RESID 836 (H): N 125.728 125.728 125.640 0.088 RESID 836 (H): HA 4.166 4.166 4.081 0.085 RESID 836 (H): C 175.012 175.012 174.921 0.091 RESID 836 (H): CA 55.689 55.689 56.988 -1.299 RESID 836 (H): CB 27.994 27.994 28.038 -0.045 RESID 836 (H): H 9.163 9.163 9.455 -0.292 RESID 837 (G): N 104.909 104.909 102.967 1.942 RESID 837 (G): C 173.235 173.235 174.038 -0.803 RESID 837 (G): CA 45.654 45.654 45.143 0.511 RESID 837 (G): H 9.070 9.070 8.409 0.661 RESID 838 (R): N 122.925 122.925 120.348 2.577 RESID 838 (R): HA 4.593 4.593 4.710 -0.117 RESID 838 (R): C 173.682 173.682 174.349 -0.667 RESID 838 (R): CA 54.881 54.881 55.087 -0.205 RESID 838 (R): CB 32.058 32.058 32.581 -0.523 RESID 838 (R): H 7.814 7.814 8.252 -0.438 RESID 839 (V): N 123.572 123.572 123.289 0.283 RESID 839 (V): HA 5.134 5.134 5.231 -0.097 RESID 839 (V): C 177.296 177.296 174.266 3.030 RESID 839 (V): CA 60.200 60.200 60.437 -0.237 RESID 839 (V): CB 33.994 33.994 34.282 -0.288 RESID 839 (V): H 8.360 8.360 8.593 -0.233 RESID 840 (G): N 114.006 114.006 113.864 0.142 RESID 840 (G): C 171.246 171.246 171.594 -0.348 RESID 840 (G): CA 45.896 45.896 44.182 1.714 RESID 840 (G): H 8.951 8.951 7.984 0.967 RESID 841 (I): N 112.496 112.496 115.809 -3.313 RESID 841 (I): HA 5.881 5.881 4.690 1.191 RESID 841 (I): C 176.120 176.120 173.621 2.499 RESID 841 (I): CA 59.367 59.367 58.809 0.559 RESID 841 (I): CB 40.917 40.917 41.147 -0.230 RESID 841 (I): H 8.434 8.434 8.178 0.256 RESID 842 (F): N 116.289 116.289 119.932 -3.643 RESID 842 (F): HA 4.971 4.971 4.772 0.199 RESID 842 (F): C 171.777 171.777 173.155 -1.378 RESID 842 (F): CA 54.265 54.265 54.582 -0.317 RESID 842 (F): CB 37.515 37.515 39.987 -2.473 RESID 842 (F): H 8.408 8.408 8.608 -0.200 RESID 843 (P): HA 3.934 3.934 3.834 0.100 RESID 843 (P): C 178.228 178.228 178.045 0.183 RESID 843 (P): CA 61.613 61.613 62.632 -1.019 RESID 843 (P): CB 31.395 31.395 31.502 -0.107 RESID 844 (R): N 122.291 122.291 125.023 -2.732 RESID 844 (R): HA 3.944 3.944 3.779 0.165 RESID 844 (R): C 178.171 178.171 176.632 1.539 RESID 844 (R): CA 58.618 58.618 59.100 -0.482 RESID 844 (R): CB 30.297 30.297 30.367 -0.070 RESID 844 (R): H 7.906 7.906 8.420 -0.514 RESID 845 (T): N 105.068 105.068 107.760 -2.692 RESID 845 (T): HA 4.159 4.159 4.292 -0.133 RESID 845 (T): C 175.363 175.363 175.218 0.145 RESID 845 (T): CA 63.035 63.035 63.938 -0.903 RESID 845 (T): CB 69.022 69.022 68.891 0.131 RESID 845 (T): H 7.907 7.907 7.854 0.053 RESID 846 (Y): N 118.977 118.977 120.535 -1.558 RESID 846 (Y): HA 4.535 4.535 4.745 -0.210 RESID 846 (Y): C 174.917 174.917 174.404 0.513 RESID 846 (Y): CA 58.751 58.751 59.335 -0.584 RESID 846 (Y): CB 38.055 38.055 40.553 -2.498 RESID 846 (Y): H 7.611 7.611 8.288 -0.677 RESID 847 (I): N 113.230 113.230 112.526 0.704 RESID 847 (I): HA 5.099 5.099 5.163 -0.064 RESID 847 (I): C 174.141 174.141 173.688 0.453 RESID 847 (I): CA 57.454 57.454 58.305 -0.851 RESID 847 (I): CB 42.191 42.191 42.132 0.059 RESID 847 (I): H 7.390 7.390 7.270 0.120 RESID 848 (E): N 121.909 121.909 119.165 2.744 RESID 848 (E): HA 4.548 4.548 4.505 0.043 RESID 848 (E): C 175.193 175.193 175.136 0.057 RESID 848 (E): CA 53.664 53.664 53.817 -0.153 RESID 848 (E): CB 32.624 32.624 33.838 -1.214 RESID 848 (E): H 8.786 8.786 8.652 0.135 RESID 849 (L): N 126.431 126.431 123.307 3.124 RESID 849 (L): HA 4.091 4.091 4.326 -0.235 RESID 849 (L): C 177.019 177.019 176.156 0.863 RESID 849 (L): CA 55.667 55.667 53.810 1.857 RESID 849 (L): CB 41.542 41.542 42.279 -0.737 RESID 849 (L): H 8.730 8.730 8.498 0.232 RESID 850 (L): N 123.942 123.942 124.462 -0.520 RESID 850 (L): HA 4.562 4.562 4.031 0.531 RESID 850 (L): C 174.453 174.453 174.182 0.271 RESID 850 (L): CA 52.805 52.805 54.757 -1.952 RESID 850 (L): CB 40.963 40.963 41.522 -0.559 RESID 850 (L): H 7.846 7.846 8.612 -0.766 RESID 852 (P): HA 4.329 4.329 4.334 -0.005 RESID 852 (P): C 176.580 176.580 176.698 -0.118 RESID 852 (P): CA 62.903 62.903 63.826 -0.923 RESID 852 (P): CB 31.765 31.765 31.918 -0.153 RESID 853 (A): N 124.102 124.102 126.781 -2.679 RESID 853 (A): HA 4.240 4.240 4.297 -0.057 RESID 853 (A): C 177.767 177.767 177.552 0.215 RESID 853 (A): CA 52.258 52.258 52.257 0.001 RESID 853 (A): CB 19.516 19.516 18.850 0.666 RESID 853 (A): H 8.354 8.354 8.401 -0.047 RESID 854 (E): N 120.540 120.540 119.964 0.576 RESID 854 (E): HA 4.203 4.203 4.238 -0.035 RESID 854 (E): C 176.402 176.402 175.969 0.433 RESID 854 (E): CA 56.380 56.380 56.008 0.372 RESID 854 (E): CB 30.432 30.432 30.082 0.350 RESID 854 (E): H 8.348 8.348 8.325 0.023 RESID 855 (K): N 122.717 122.717 116.735 5.982 RESID 855 (K): HA 4.215 4.215 4.616 -0.401 RESID 855 (K): C 176.078 176.078 175.135 0.943 RESID 855 (K): CA 56.018 56.018 55.496 0.522 RESID 855 (K): CB 33.187 33.187 33.724 -0.537 RESID 855 (K): H 8.305 8.305 8.347 -0.042 RESID 856 (A): N 125.584 125.584 125.235 0.349 RESID 856 (A): HA 4.241 4.241 4.493 -0.252 RESID 856 (A): C 177.276 177.276 175.985 1.291 RESID 856 (A): CA 52.046 52.046 52.017 0.029 RESID 856 (A): CB 19.294 19.294 18.995 0.299 RESID 856 (A): H 8.219 8.219 8.504 -0.285 RESID 857 (Q): N 121.223 121.223 120.494 0.729 RESID 857 (Q): C 173.964 173.964 173.730 0.234 RESID 857 (Q): CA 53.490 53.490 53.783 -0.293 RESID 857 (Q): CB 29.040 29.040 29.055 -0.015 RESID 857 (Q): H 8.333 8.333 8.182 0.151 RESID 858 (P): HA 4.338 4.338 4.460 -0.122 RESID 858 (P): C 176.696 176.696 176.120 0.576 RESID 858 (P): CA 62.910 62.910 62.803 0.107 RESID 858 (P): CB 32.075 32.075 32.401 -0.326 RESID 859 (K): N 121.891 121.891 121.703 0.188 RESID 859 (K): HA 4.190 4.190 4.279 -0.089 RESID 859 (K): C 176.382 176.382 176.773 -0.391 RESID 859 (K): CA 56.130 56.130 56.075 0.055 RESID 859 (K): CB 33.070 33.070 32.931 0.140 RESID 859 (K): H 8.355 8.355 8.362 -0.007 RESID 860 (K): N 123.002 123.002 123.920 -0.918 RESID 860 (K): HA 4.245 4.245 4.438 -0.193 RESID 860 (K): C 176.131 176.131 176.004 0.127 RESID 860 (K): CA 55.852 55.852 56.115 -0.263 RESID 860 (K): CB 33.148 33.148 32.597 0.551 RESID 860 (K): H 8.267 8.267 8.420 -0.153 RESID 861 (L): N 124.576 124.576 125.110 -0.534 RESID 861 (L): HA 4.356 4.356 4.503 -0.147 RESID 861 (L): C 177.069 177.069 176.424 0.645 RESID 861 (L): CA 54.795 54.795 54.709 0.086 RESID 861 (L): CB 42.350 42.350 42.790 -0.440 RESID 861 (L): H 8.316 8.316 8.804 -0.488 RESID 862 (T): N 117.878 117.878 111.245 6.633 RESID 862 (T): HA 4.729 4.729 4.151 0.578 RESID 862 (T): C 172.639 172.639 173.231 -0.592 RESID 862 (T): CA 59.644 59.644 61.334 -1.690 RESID 862 (T): CB 69.476 69.476 68.320 1.156 RESID 862 (T): H 8.162 8.162 8.070 0.092 RESID 863 (P): HA 4.368 4.368 4.392 -0.024 RESID 863 (P): C 176.753 176.753 177.260 -0.507 RESID 863 (P): CA 63.192 63.192 63.112 0.080 RESID 863 (P): CB 32.058 32.058 32.456 -0.398 RESID 864 (V): N 120.359 120.359 122.251 -1.892 RESID 864 (V): HA 3.985 3.985 3.980 0.005 RESID 864 (V): C 175.964 175.964 176.700 -0.736 RESID 864 (V): CA 62.342 62.342 62.888 -0.546 RESID 864 (V): CB 32.521 32.521 31.774 0.747 RESID 864 (V): H 8.102 8.102 8.051 0.051 RESID 865 (Q): N 124.642 124.642 117.689 6.953 RESID 865 (Q): HA 4.286 4.286 4.087 0.199 RESID 865 (Q): C 175.443 175.443 174.445 0.998 RESID 865 (Q): CA 55.595 55.595 56.964 -1.369 RESID 865 (Q): CB 29.739 29.739 27.636 2.103 RESID 865 (Q): H 8.333 8.333 8.483 -0.150 RESID 866 (V): N 123.436 123.436 120.765 2.671 RESID 866 (V): HA 3.969 3.969 3.961 0.008 RESID 866 (V): C 175.685 175.685 175.444 0.241 RESID 866 (V): CA 62.398 62.398 62.685 -0.287 RESID 866 (V): CB 32.832 32.832 31.922 0.910 RESID 866 (V): H 8.189 8.189 7.618 0.571 RESID 867 (L): N 127.515 127.515 128.156 -0.641 RESID 867 (L): HA 4.262 4.262 4.544 -0.282 RESID 867 (L): C 177.037 177.037 176.479 0.558 RESID 867 (L): CA 55.688 55.688 53.660 2.028 RESID 867 (L): CB 42.552 42.552 43.184 -0.632 RESID 867 (L): H 8.679 8.679 8.330 0.349 RESID 868 (E): N 120.794 120.794 123.616 -2.822 RESID 868 (E): HA 4.219 4.219 4.167 0.052 RESID 868 (E): C 175.353 175.353 176.722 -1.369 RESID 868 (E): CA 55.753 55.753 56.941 -1.188 RESID 868 (E): CB 31.419 31.419 30.165 1.254 RESID 868 (E): H 8.272 8.272 8.509 -0.237 RESID 869 (Y): N 121.165 121.165 121.646 -0.481 RESID 869 (Y): HA 4.700 4.700 4.145 0.555 RESID 869 (Y): C 176.824 176.824 176.380 0.444 RESID 869 (Y): CA 56.809 56.809 59.345 -2.536 RESID 869 (Y): CB 38.650 38.650 38.228 0.422 RESID 869 (Y): H 8.003 8.003 8.025 -0.022 RESID 870 (G): N 104.958 104.958 106.056 -1.098 RESID 870 (G): C 173.846 173.846 172.677 1.169 RESID 870 (G): CA 44.219 44.219 44.571 -0.352 RESID 870 (G): H 8.590 8.590 8.465 0.125 RESID 871 (E): N 122.341 122.341 118.489 3.852 RESID 871 (E): HA 5.222 5.222 5.237 -0.015 RESID 871 (E): C 173.827 173.827 174.558 -0.731 RESID 871 (E): CA 55.859 55.859 55.328 0.531 RESID 871 (E): CB 34.934 34.934 34.445 0.489 RESID 871 (E): H 9.246 9.246 8.184 1.062 RESID 872 (A): N 126.709 126.709 123.792 2.917 RESID 872 (A): HA 5.104 5.104 5.386 -0.282 RESID 872 (A): C 174.022 174.022 174.879 -0.857 RESID 872 (A): CA 50.135 50.135 50.856 -0.721 RESID 872 (A): CB 24.498 24.498 22.941 1.557 RESID 872 (A): H 9.266 9.266 8.865 0.401 RESID 873 (I): N 118.554 118.554 119.971 -1.417 RESID 873 (I): HA 4.614 4.614 5.068 -0.454 RESID 873 (I): C 176.132 176.132 175.576 0.556 RESID 873 (I): CA 58.788 58.788 57.513 1.275 RESID 873 (I): CB 40.630 40.630 40.926 -0.296 RESID 873 (I): H 8.522 8.522 8.677 -0.155 RESID 874 (A): N 129.739 129.739 131.166 -1.427 RESID 874 (A): HA 4.037 4.037 4.114 -0.077 RESID 874 (A): C 178.259 178.259 177.479 0.780 RESID 874 (A): CA 53.337 53.337 52.550 0.787 RESID 874 (A): CB 21.278 21.278 18.951 2.326 RESID 874 (A): H 8.608 8.608 8.412 0.197 RESID 875 (K): N 127.308 127.308 125.855 1.453 RESID 875 (K): HA 4.024 4.024 3.824 0.200 RESID 875 (K): C 174.098 174.098 176.129 -2.031 RESID 875 (K): CA 57.099 57.099 58.564 -1.465 RESID 875 (K): CB 33.984 33.984 32.588 1.396 RESID 875 (K): H 9.298 9.298 8.792 0.506 RESID 876 (F): N 113.423 113.423 115.534 -2.111 RESID 876 (F): HA 4.911 4.911 4.667 0.244 RESID 876 (F): C 174.050 174.050 174.974 -0.924 RESID 876 (F): CA 53.845 53.845 56.070 -2.225 RESID 876 (F): CB 43.742 43.742 40.625 3.117 RESID 876 (F): H 7.328 7.328 7.514 -0.186 RESID 877 (N): N 116.437 116.437 121.159 -4.722 RESID 877 (N): HA 4.789 4.789 4.755 0.034 RESID 877 (N): C 174.454 174.454 174.316 0.138 RESID 877 (N): CA 53.535 53.535 54.061 -0.526 RESID 877 (N): CB 38.207 38.207 38.732 -0.525 RESID 877 (N): H 8.666 8.666 8.557 0.109 RESID 878 (F): N 123.179 123.179 128.166 -4.987 RESID 878 (F): HA 4.665 4.665 4.848 -0.183 RESID 878 (F): C 173.027 173.027 172.592 0.435 RESID 878 (F): CA 56.104 56.104 56.301 -0.197 RESID 878 (F): CB 42.086 42.086 43.016 -0.930 RESID 878 (F): H 8.433 8.433 8.833 -0.400 RESID 879 (N): N 127.113 127.113 122.220 4.893 RESID 879 (N): HA 4.562 4.562 4.374 0.188 RESID 879 (N): C 173.174 173.174 172.822 0.352 RESID 879 (N): CA 50.930 50.930 51.053 -0.124 RESID 879 (N): CB 39.387 39.387 40.538 -1.151 RESID 879 (N): H 8.000 8.000 7.845 0.155 RESID 880 (G): N 110.949 110.949 106.988 3.961 RESID 880 (G): C 173.383 173.383 174.007 -0.624 RESID 880 (G): CA 45.658 45.658 44.174 1.484 RESID 880 (G): H 7.997 7.997 8.088 -0.091 RESID 881 (D): N 122.408 122.408 123.605 -1.197 RESID 881 (D): HA 4.633 4.633 4.827 -0.194 RESID 881 (D): C 176.286 176.286 176.453 -0.167 RESID 881 (D): CA 55.196 55.196 54.650 0.546 RESID 881 (D): CB 43.140 43.140 41.739 1.401 RESID 881 (D): H 8.796 8.796 8.300 0.496 RESID 882 (T): N 108.354 108.354 111.213 -2.859 RESID 882 (T): HA 4.583 4.583 4.720 -0.137 RESID 882 (T): C 175.948 175.948 175.489 0.459 RESID 882 (T): CA 60.352 60.352 60.222 0.130 RESID 882 (T): CB 71.649 71.649 71.733 -0.084 RESID 882 (T): H 7.541 7.541 7.437 0.104 RESID 883 (Q): N 118.622 118.622 119.257 -0.635 RESID 883 (Q): HA 4.152 4.152 4.126 0.026 RESID 883 (Q): C 176.478 176.478 176.885 -0.407 RESID 883 (Q): CA 58.196 58.196 58.459 -0.264 RESID 883 (Q): CB 28.669 28.669 28.511 0.158 RESID 883 (Q): H 8.710 8.710 8.736 -0.026 RESID 884 (V): N 111.473 111.473 110.436 1.037 RESID 884 (V): HA 4.207 4.207 3.899 0.308 RESID 884 (V): C 176.430 176.430 175.610 0.820 RESID 884 (V): CA 62.293 62.293 63.711 -1.418 RESID 884 (V): CB 31.924 31.924 31.603 0.321 RESID 884 (V): H 7.260 7.260 7.849 -0.589 RESID 885 (E): N 121.794 121.794 119.350 2.444 RESID 885 (E): HA 4.908 4.908 4.722 0.186 RESID 885 (E): C 175.369 175.369 175.586 -0.217 RESID 885 (E): CA 55.310 55.310 55.416 -0.106 RESID 885 (E): CB 31.789 31.789 31.180 0.609 RESID 885 (E): H 7.455 7.455 7.584 -0.129 RESID 886 (M): N 125.473 125.473 124.525 0.948 RESID 886 (M): HA 4.534 4.534 4.834 -0.300 RESID 886 (M): C 172.841 172.841 175.475 -2.634 RESID 886 (M): CA 54.129 54.129 53.629 0.500 RESID 886 (M): CB 35.157 35.157 34.825 0.332 RESID 886 (M): H 8.996 8.996 9.074 -0.078 RESID 887 (S): N 118.425 118.425 121.481 -3.056 RESID 887 (S): HA 4.402 4.402 4.266 0.136 RESID 887 (S): C 174.667 174.667 173.556 1.111 RESID 887 (S): CA 58.612 58.612 58.394 0.218 RESID 887 (S): CB 64.186 64.186 64.173 0.013 RESID 887 (S): H 7.888 7.888 8.597 -0.709 RESID 888 (F): N 116.363 116.363 115.575 0.788 RESID 888 (F): HA 4.514 4.514 4.904 -0.390 RESID 888 (F): C 174.756 174.756 173.044 1.712 RESID 888 (F): CA 56.536 56.536 56.704 -0.168 RESID 888 (F): CB 39.802 39.802 40.179 -0.377 RESID 888 (F): H 8.780 8.780 8.379 0.401 RESID 889 (R): N 121.944 121.944 119.792 2.152 RESID 889 (R): HA 4.972 4.972 5.003 -0.031 RESID 889 (R): C 175.318 175.318 176.963 -1.645 RESID 889 (R): CA 53.298 53.298 54.202 -0.904 RESID 889 (R): CB 32.886 32.886 32.352 0.534 RESID 889 (R): H 10.187 10.187 8.613 1.574 RESID 890 (K): N 119.991 119.991 121.804 -1.813 RESID 890 (K): HA 3.248 3.248 3.955 -0.707 RESID 890 (K): C 176.504 176.504 177.892 -1.388 RESID 890 (K): CA 58.396 58.396 58.253 0.143 RESID 890 (K): CB 32.829 32.829 32.364 0.465 RESID 890 (K): H 8.360 8.360 8.632 -0.272 RESID 891 (G): N 113.950 113.950 114.857 -0.907 RESID 891 (G): C 174.298 174.298 174.453 -0.155 RESID 891 (G): CA 44.668 44.668 44.855 -0.187 RESID 891 (G): H 8.673 8.673 8.704 -0.031 RESID 892 (E): N 119.511 119.511 121.468 -1.957 RESID 892 (E): HA 4.116 4.116 4.291 -0.175 RESID 892 (E): C 174.618 174.618 176.135 -1.517 RESID 892 (E): CA 59.515 59.515 56.600 2.915 RESID 892 (E): CB 30.581 30.581 30.582 -0.001 RESID 892 (E): H 7.856 7.856 7.920 -0.064 RESID 893 (R): N 122.979 122.979 121.722 1.257 RESID 893 (R): HA 4.597 4.597 4.969 -0.372 RESID 893 (R): C 174.836 174.836 176.100 -1.264 RESID 893 (R): CA 55.528 55.528 55.932 -0.404 RESID 893 (R): CB 31.040 31.040 31.553 -0.513 RESID 893 (R): H 8.120 8.120 8.494 -0.374 RESID 894 (I): N 122.659 122.659 124.116 -1.457 RESID 894 (I): HA 4.063 4.063 4.411 -0.348 RESID 894 (I): C 175.789 175.789 174.427 1.362 RESID 894 (I): CA 60.266 60.266 60.116 0.150 RESID 894 (I): CB 43.427 43.427 42.724 0.703 RESID 894 (I): H 8.586 8.586 8.963 -0.377 RESID 895 (T): N 124.709 124.709 121.549 3.160 RESID 895 (T): HA 4.441 4.441 4.857 -0.416 RESID 895 (T): C 174.124 174.124 174.167 -0.043 RESID 895 (T): CA 62.837 62.837 61.709 1.128 RESID 895 (T): CB 69.246 69.246 69.814 -0.568 RESID 895 (T): H 9.078 9.078 8.755 0.323 RESID 896 (L): N 122.648 122.648 128.012 -5.364 RESID 896 (L): HA 4.389 4.389 4.394 -0.005 RESID 896 (L): C 174.836 174.836 176.412 -1.576 RESID 896 (L): H 8.583 8.583 8.174 0.409 RESID 897 (L): N 124.502 124.502 125.053 -0.551 RESID 897 (L): HA 4.332 4.332 4.693 -0.361 RESID 897 (L): C 176.645 176.645 177.001 -0.356 RESID 897 (L): CA 56.226 56.226 56.176 0.050 RESID 897 (L): CB 42.331 42.331 43.314 -0.983 RESID 897 (L): H 8.984 8.984 8.787 0.197 RESID 898 (R): N 108.422 108.422 114.864 -6.442 RESID 898 (R): HA 4.442 4.442 4.648 -0.206 RESID 898 (R): C 173.645 173.645 173.467 0.178 RESID 898 (R): CA 55.241 55.241 55.087 0.153 RESID 898 (R): CB 31.609 31.609 32.083 -0.474 RESID 898 (R): H 7.413 7.413 7.684 -0.271 RESID 899 (Q): N 124.503 124.503 120.688 3.815 RESID 899 (Q): HA 4.192 4.192 4.622 -0.430 RESID 899 (Q): C 175.142 175.142 175.718 -0.576 RESID 899 (Q): CA 56.296 56.296 54.944 1.352 RESID 899 (Q): CB 28.489 28.489 30.287 -1.798 RESID 899 (Q): H 9.301 9.301 8.710 0.591 RESID 900 (V): N 129.109 129.109 127.482 1.627 RESID 900 (V): HA 3.666 3.666 3.771 -0.105 RESID 900 (V): C 175.298 175.298 176.329 -1.031 RESID 900 (V): CA 64.773 64.773 65.019 -0.246 RESID 900 (V): CB 32.821 32.821 32.156 0.665 RESID 900 (V): H 8.475 8.475 8.751 -0.276 RESID 901 (D): N 118.573 118.573 117.717 0.856 RESID 901 (D): HA 4.396 4.396 4.880 -0.484 RESID 901 (D): C 175.386 175.386 176.268 -0.882 RESID 901 (D): CA 53.300 53.300 54.736 -1.436 RESID 901 (D): CB 40.163 40.163 42.136 -1.973 RESID 901 (D): H 8.038 8.038 7.724 0.314 RESID 902 (E): N 114.492 114.492 117.794 -3.302 RESID 902 (E): HA 3.832 3.832 4.528 -0.696 RESID 902 (E): C 175.973 175.973 175.912 0.061 RESID 902 (E): CA 59.095 59.095 57.414 1.681 RESID 902 (E): CB 29.507 29.507 30.906 -1.399 RESID 902 (E): H 8.784 8.784 8.296 0.488 RESID 903 (N): N 113.835 113.835 116.671 -2.836 RESID 903 (N): HA 4.864 4.864 4.794 0.070 RESID 903 (N): C 175.238 175.238 173.441 1.797 RESID 903 (N): CA 53.800 53.800 52.943 0.857 RESID 903 (N): CB 42.210 42.210 39.070 3.140 RESID 903 (N): H 8.763 8.763 8.401 0.362 RESID 904 (W): N 121.517 121.517 118.914 2.603 RESID 904 (W): HA 4.950 4.950 5.022 -0.072 RESID 904 (W): C 175.223 175.223 175.088 0.135 RESID 904 (W): CA 57.179 57.179 56.468 0.711 RESID 904 (W): CB 31.286 31.286 32.812 -1.526 RESID 904 (W): H 8.141 8.141 7.674 0.467 RESID 905 (Y): N 121.365 121.365 116.547 4.818 RESID 905 (Y): HA 4.916 4.916 5.143 -0.227 RESID 905 (Y): C 173.702 173.702 172.611 1.091 RESID 905 (Y): CA 56.460 56.460 56.416 0.044 RESID 905 (Y): CB 43.401 43.401 41.347 2.054 RESID 905 (Y): H 8.550 8.550 8.375 0.175 RESID 906 (E): N 117.356 117.356 120.768 -3.412 RESID 906 (E): HA 4.885 4.885 4.563 0.322 RESID 906 (E): C 176.159 176.159 175.199 0.960 RESID 906 (E): CA 54.795 54.795 53.869 0.926 RESID 906 (E): CB 32.590 32.590 33.590 -1.000 RESID 906 (E): H 8.707 8.707 8.823 -0.116 RESID 907 (G): N 114.506 114.506 111.087 3.419 RESID 907 (G): C 169.408 169.408 171.892 -2.484 RESID 907 (G): CA 45.734 45.734 44.888 0.847 RESID 907 (G): H 9.334 9.334 8.130 1.204 RESID 908 (R): N 114.660 114.660 116.719 -2.059 RESID 908 (R): HA 5.377 5.377 5.219 0.158 RESID 908 (R): C 173.981 173.981 174.568 -0.587 RESID 908 (R): CA 54.277 54.277 54.101 0.176 RESID 908 (R): CB 34.589 34.589 34.284 0.305 RESID 908 (R): H 8.694 8.694 8.653 0.041 RESID 909 (I): N 124.579 124.579 122.399 2.180 RESID 909 (I): HA 4.919 4.919 4.641 0.278 RESID 909 (I): C 175.024 175.024 174.151 0.873 RESID 909 (I): CA 56.699 56.699 57.982 -1.283 RESID 909 (I): CB 35.387 35.387 39.121 -3.734 RESID 909 (I): H 7.757 7.757 8.105 -0.348 RESID 910 (P): HA 4.629 4.629 4.294 0.335 RESID 910 (P): C 176.353 176.353 177.474 -1.121 RESID 910 (P): CA 52.798 52.798 64.054 -11.256 RESID 910 (P): CB 30.408 30.408 31.759 -1.351 RESID 911 (G): N 118.118 118.118 112.459 5.659 RESID 911 (G): C 173.987 173.987 175.254 -1.267 RESID 911 (G): CA 45.332 45.332 45.600 -0.268 RESID 911 (G): H 7.869 7.869 8.895 -1.026 RESID 912 (T): N 109.041 109.041 111.483 -2.442 RESID 912 (T): HA 4.469 4.469 4.414 0.055 RESID 912 (T): C 174.144 174.144 174.966 -0.822 RESID 912 (T): CA 60.194 60.194 61.686 -1.492 RESID 912 (T): CB 72.812 72.812 71.759 1.053 RESID 912 (T): H 7.743 7.743 7.922 -0.179 RESID 913 (S): N 126.292 126.292 116.518 9.774 RESID 913 (S): HA 4.671 4.671 4.056 0.615 RESID 913 (S): C 174.781 174.781 173.921 0.860 RESID 913 (S): CA 57.411 57.411 59.836 -2.425 RESID 913 (S): CB 63.258 63.258 62.034 1.224 RESID 913 (S): H 7.896 7.896 8.623 -0.728 RESID 914 (R): N 124.284 124.284 120.728 3.556 RESID 914 (R): HA 4.253 4.253 4.403 -0.150 RESID 914 (R): C 174.712 174.712 175.621 -0.909 RESID 914 (R): CA 56.960 56.960 54.601 2.359 RESID 914 (R): CB 30.694 30.694 28.907 1.786 RESID 914 (R): H 8.631 8.631 7.576 1.055 RESID 915 (Q): N 124.297 124.297 126.047 -1.750 RESID 915 (Q): HA 5.381 5.381 4.961 0.420 RESID 915 (Q): C 174.377 174.377 175.242 -0.865 RESID 915 (Q): CA 55.566 55.566 55.479 0.087 RESID 915 (Q): CB 31.006 31.006 30.364 0.641 RESID 915 (Q): H 8.054 8.054 8.145 -0.091 RESID 916 (G): N 112.028 112.028 112.156 -0.128 RESID 916 (G): C 172.185 172.185 171.552 0.633 RESID 916 (G): CA 45.247 45.247 44.867 0.380 RESID 916 (G): H 8.818 8.818 8.375 0.443 RESID 917 (I): N 113.634 113.634 115.943 -2.309 RESID 917 (I): HA 6.028 6.028 4.402 1.626 RESID 917 (I): C 176.584 176.584 173.486 3.098 RESID 917 (I): CA 59.979 59.979 58.336 1.643 RESID 917 (I): CB 41.225 41.225 40.473 0.752 RESID 917 (I): H 8.714 8.714 7.541 1.173 RESID 918 (F): N 115.806 115.806 117.868 -2.062 RESID 918 (F): C 170.959 170.959 172.625 -1.666 RESID 918 (F): CA 55.619 55.619 55.328 0.291 RESID 918 (F): CB 38.622 38.622 39.407 -0.785 RESID 918 (F): H 8.573 8.573 7.218 1.355 RESID 919 (P): HA 4.100 4.100 4.298 -0.198 RESID 919 (P): C 178.655 178.655 177.714 0.941 RESID 919 (P): CA 60.998 60.998 61.869 -0.871 RESID 919 (P): CB 31.210 31.210 31.701 -0.491 RESID 920 (I): N 123.677 123.677 124.047 -0.370 RESID 920 (I): HA 3.691 3.691 3.808 -0.117 RESID 920 (I): C 176.798 176.798 177.792 -0.994 RESID 920 (I): CA 63.373 63.373 65.341 -1.968 RESID 920 (I): CB 38.851 38.851 37.592 1.259 RESID 920 (I): H 7.949 7.949 8.033 -0.084 RESID 921 (T): N 106.993 106.993 113.304 -6.311 RESID 921 (T): HA 4.294 4.294 4.069 0.225 RESID 921 (T): C 175.639 175.639 175.924 -0.285 RESID 921 (T): CA 62.983 62.983 65.643 -2.660 RESID 921 (T): CB 69.104 69.104 68.431 0.673 RESID 921 (T): H 7.500 7.500 8.453 -0.953 RESID 922 (Y): N 118.600 118.600 120.069 -1.469 RESID 922 (Y): HA 4.640 4.640 5.015 -0.375 RESID 922 (Y): C 175.481 175.481 174.872 0.609 RESID 922 (Y): CA 59.448 59.448 57.029 2.419 RESID 922 (Y): CB 38.600 38.600 38.722 -0.122 RESID 922 (Y): H 7.836 7.836 7.785 0.051 RESID 923 (V): N 109.058 109.058 114.915 -5.857 RESID 923 (V): HA 4.959 4.959 4.881 0.078 RESID 923 (V): C 172.905 172.905 174.216 -1.311 RESID 923 (V): CA 58.490 58.490 59.004 -0.513 RESID 923 (V): CB 35.287 35.287 35.364 -0.077 RESID 923 (V): H 7.701 7.701 8.006 -0.305 RESID 924 (D): N 120.115 120.115 122.368 -2.253 RESID 924 (D): HA 4.934 4.934 4.791 0.143 RESID 924 (D): C 175.863 175.863 174.969 0.894 RESID 924 (D): CA 52.934 52.934 51.901 1.033 RESID 924 (D): CB 42.263 42.263 42.982 -0.719 RESID 924 (D): H 8.658 8.658 8.886 -0.228 RESID 925 (V): N 125.090 125.090 127.590 -2.500 RESID 925 (V): HA 3.679 3.679 3.985 -0.306 RESID 925 (V): C 175.620 175.620 175.920 -0.300 RESID 925 (V): CA 64.215 64.215 61.781 2.434 RESID 925 (V): CB 31.721 31.721 31.092 0.629 RESID 925 (V): H 8.911 8.911 8.675 0.236 RESID 926 (I): N 129.390 129.390 127.428 1.962 RESID 926 (I): HA 4.037 4.037 3.942 0.095 RESID 926 (I): C 175.683 175.683 176.634 -0.951 RESID 926 (I): CA 61.578 61.578 62.767 -1.189 RESID 926 (I): CB 38.547 38.547 38.005 0.542 RESID 926 (I): H 8.519 8.519 8.133 0.386 RESID 927 (K): N 122.060 122.060 118.985 3.075 RESID 927 (K): HA 4.612 4.612 4.517 0.095 RESID 927 (K): C 175.204 175.204 174.868 0.336 RESID 927 (K): CA 55.597 55.597 55.075 0.522 RESID 927 (K): CB 35.633 35.633 35.252 0.381 RESID 927 (K): H 8.017 8.017 7.581 0.436 RESID 928 (R): N 126.441 126.441 121.946 4.495 RESID 928 (R): HA 4.427 4.427 4.598 -0.171 RESID 928 (R): C 173.959 173.959 174.825 -0.866 RESID 928 (R): CA 55.488 55.488 53.882 1.606 RESID 928 (R): CB 29.713 29.713 29.819 -0.106 RESID 928 (R): H 8.729 8.729 8.456 0.273 RESID 929 (P): HA 4.513 4.513 4.489 0.024 RESID 929 (P): CA 62.718 62.718 63.138 -0.420 RESID 929 (P): CB 31.616 31.616 32.274 -0.658 N HA C CA CB H RESID 791 (S): 0.666 -0.275 0.184 0.609 -0.501 -0.068 RESID 792 (G): 0.247 ----- -1.028 0.119 ----- -0.089 RESID 793 (S): 0.299 0.022 -0.844 -2.067 0.723 -0.304 RESID 794 (E): 4.213 -0.316 -0.271 0.970 -0.229 0.366 RESID 795 (M): 0.507 -0.465 -0.928 -1.027 -2.326 0.468 RESID 796 (R): 1.284 0.018 0.031 -1.171 -1.018 -0.445 RESID 797 (P): ----- 0.392 0.562 -0.994 0.432 ----- RESID 798 (A): -1.099 -0.249 -1.448 0.692 0.140 -0.171 RESID 799 (R): -2.169 0.441 1.404 -0.915 0.475 0.714 RESID 800 (A): -2.072 -0.051 1.153 0.600 -0.647 0.051 RESID 801 (K): 1.676 -0.126 -1.960 -1.499 0.708 0.813 RESID 802 (F): -4.129 0.035 -0.913 -3.580 1.018 -0.442 RESID 803 (D): -3.920 -0.350 0.699 0.239 -0.392 -0.301 RESID 804 (F): -3.954 0.305 -0.289 -0.246 -0.050 0.588 RESID 805 (K): 1.783 -0.122 -0.512 -0.142 -1.577 0.205 RESID 806 (A): -0.613 -0.340 0.456 -1.090 1.088 -1.033 RESID 807 (Q): 1.026 -0.057 -0.076 -0.711 1.719 0.259 RESID 808 (T): -1.559 0.142 0.234 -0.587 0.079 -0.346 RESID 809 (L): 0.189 0.100 1.252 -0.203 0.355 -0.119 RESID 810 (K): -2.858 0.142 0.563 -1.052 0.251 -0.309 RESID 811 (E): 1.273 0.250 -1.049 -0.571 1.668 -0.291 RESID 812 (L): 4.325 ----- -3.405 -0.878 2.096 0.609 RESID 813 (P): ----- -0.482 1.124 -0.014 -1.011 ----- RESID 814 (L): -2.452 -0.030 0.895 -0.384 0.302 -0.278 RESID 815 (Q): 4.494 -0.117 -0.386 -0.297 -0.587 0.538 RESID 816 (K): -2.296 -0.479 -0.453 0.380 0.266 -0.047 RESID 817 (G): 0.157 ----- 0.000 0.167 ----- -0.018 RESID 818 (D): 1.466 -0.067 -0.153 0.533 -0.170 0.290 RESID 819 (I): -2.664 0.206 0.451 0.103 -1.354 -0.080 RESID 820 (V): 3.167 -0.433 -1.285 -0.329 -0.131 -0.009 RESID 821 (Y): -2.064 -0.008 -0.009 -0.121 0.311 -0.499 RESID 822 (I): -1.898 -0.677 0.396 0.400 1.030 0.586 RESID 823 (Y): 1.554 0.088 1.520 0.250 -2.299 1.334 RESID 824 (K): -6.030 0.186 0.194 -0.477 0.623 0.749 RESID 825 (Q): -2.059 0.567 0.423 0.242 -0.289 0.460 RESID 826 (I): 2.031 -0.144 -0.605 0.336 -0.294 0.074 RESID 827 (D): 0.757 -0.394 1.081 0.822 -3.179 0.136 RESID 828 (Q): -3.537 -0.109 -0.411 -0.705 -0.581 -0.025 RESID 829 (N): -0.051 -0.100 1.509 0.513 2.609 0.448 RESID 830 (W): 2.399 -0.033 0.235 0.604 0.646 0.345 RESID 831 (Y): -0.649 0.326 0.248 -0.961 -0.394 0.236 RESID 832 (E): -3.186 -0.135 1.097 0.576 0.116 0.511 RESID 833 (G): 3.529 ----- -3.102 0.938 ----- 0.817 RESID 834 (E): -2.983 0.051 0.285 -0.303 1.192 -0.147 RESID 835 (H): -4.183 -0.341 -0.200 0.112 0.484 -0.423 RESID 836 (H): 0.088 0.085 0.091 -1.299 -0.045 -0.292 RESID 837 (G): 1.942 ----- -0.803 0.511 ----- 0.661 RESID 838 (R): 2.577 -0.117 -0.667 -0.205 -0.523 -0.438 RESID 839 (V): 0.283 -0.097 3.030 -0.237 -0.288 -0.233 RESID 840 (G): 0.142 ----- -0.348 1.714 ----- 0.967 RESID 841 (I): -3.313 1.191 2.499 0.559 -0.230 0.256 RESID 842 (F): -3.643 0.199 -1.378 -0.317 -2.473 -0.200 RESID 843 (P): ----- 0.100 0.183 -1.019 -0.107 ----- RESID 844 (R): -2.732 0.165 1.539 -0.482 -0.070 -0.514 RESID 845 (T): -2.692 -0.133 0.145 -0.903 0.131 0.053 RESID 846 (Y): -1.558 -0.210 0.513 -0.584 -2.498 -0.677 RESID 847 (I): 0.704 -0.064 0.453 -0.851 0.059 0.120 RESID 848 (E): 2.744 0.043 0.057 -0.153 -1.214 0.135 RESID 849 (L): 3.124 -0.235 0.863 1.857 -0.737 0.232 RESID 850 (L): -0.520 0.531 0.271 -1.952 -0.559 -0.766 RESID 852 (P): ----- -0.005 -0.118 -0.923 -0.153 ----- RESID 853 (A): -2.679 -0.057 0.215 0.001 0.666 -0.047 RESID 854 (E): 0.576 -0.035 0.433 0.372 0.350 0.023 RESID 855 (K): 5.982 -0.401 0.943 0.522 -0.537 -0.042 RESID 856 (A): 0.349 -0.252 1.291 0.029 0.299 -0.285 RESID 857 (Q): 0.729 ----- 0.234 -0.293 -0.015 0.151 RESID 858 (P): ----- -0.122 0.576 0.107 -0.326 ----- RESID 859 (K): 0.188 -0.089 -0.391 0.055 0.140 -0.007 RESID 860 (K): -0.918 -0.193 0.127 -0.263 0.551 -0.153 RESID 861 (L): -0.534 -0.147 0.645 0.086 -0.440 -0.488 RESID 862 (T): 6.633 0.578 -0.592 -1.690 1.156 0.092 RESID 863 (P): ----- -0.024 -0.507 0.080 -0.398 ----- RESID 864 (V): -1.892 0.005 -0.736 -0.546 0.747 0.051 RESID 865 (Q): 6.953 0.199 0.998 -1.369 2.103 -0.150 RESID 866 (V): 2.671 0.008 0.241 -0.287 0.910 0.571 RESID 867 (L): -0.641 -0.282 0.558 2.028 -0.632 0.349 RESID 868 (E): -2.822 0.052 -1.369 -1.188 1.254 -0.237 RESID 869 (Y): -0.481 0.555 0.444 -2.536 0.422 -0.022 RESID 870 (G): -1.098 ----- 1.169 -0.352 ----- 0.125 RESID 871 (E): 3.852 -0.015 -0.731 0.531 0.489 1.062 RESID 872 (A): 2.917 -0.282 -0.857 -0.721 1.557 0.401 RESID 873 (I): -1.417 -0.454 0.556 1.275 -0.296 -0.155 RESID 874 (A): -1.427 -0.077 0.780 0.787 2.326 0.197 RESID 875 (K): 1.453 0.200 -2.031 -1.465 1.396 0.506 RESID 876 (F): -2.111 0.244 -0.924 -2.225 3.117 -0.186 RESID 877 (N): -4.722 0.034 0.138 -0.526 -0.525 0.109 RESID 878 (F): -4.987 -0.183 0.435 -0.197 -0.930 -0.400 RESID 879 (N): 4.893 0.188 0.352 -0.124 -1.151 0.155 RESID 880 (G): 3.961 ----- -0.624 1.484 ----- -0.091 RESID 881 (D): -1.197 -0.194 -0.167 0.546 1.401 0.496 RESID 882 (T): -2.859 -0.137 0.459 0.130 -0.084 0.104 RESID 883 (Q): -0.635 0.026 -0.407 -0.264 0.158 -0.026 RESID 884 (V): 1.037 0.308 0.820 -1.418 0.321 -0.589 RESID 885 (E): 2.444 0.186 -0.217 -0.106 0.609 -0.129 RESID 886 (M): 0.948 -0.300 -2.634 0.500 0.332 -0.078 RESID 887 (S): -3.056 0.136 1.111 0.218 0.013 -0.709 RESID 888 (F): 0.788 -0.390 1.712 -0.168 -0.377 0.401 RESID 889 (R): 2.152 -0.031 -1.645 -0.904 0.534 1.574 RESID 890 (K): -1.813 -0.707 -1.388 0.143 0.465 -0.272 RESID 891 (G): -0.907 ----- -0.155 -0.187 ----- -0.031 RESID 892 (E): -1.957 -0.175 -1.517 2.915 -0.001 -0.064 RESID 893 (R): 1.257 -0.372 -1.264 -0.404 -0.513 -0.374 RESID 894 (I): -1.457 -0.348 1.362 0.150 0.703 -0.377 RESID 895 (T): 3.160 -0.416 -0.043 1.128 -0.568 0.323 RESID 896 (L): -5.364 -0.005 -1.576 ----- ----- 0.409 RESID 897 (L): -0.551 -0.361 -0.356 0.050 -0.983 0.197 RESID 898 (R): -6.442 -0.206 0.178 0.153 -0.474 -0.271 RESID 899 (Q): 3.815 -0.430 -0.576 1.352 -1.798 0.591 RESID 900 (V): 1.627 -0.105 -1.031 -0.246 0.665 -0.276 RESID 901 (D): 0.856 -0.484 -0.882 -1.436 -1.973 0.314 RESID 902 (E): -3.302 -0.696 0.061 1.681 -1.399 0.488 RESID 903 (N): -2.836 0.070 1.797 0.857 3.140 0.362 RESID 904 (W): 2.603 -0.072 0.135 0.711 -1.526 0.467 RESID 905 (Y): 4.818 -0.227 1.091 0.044 2.054 0.175 RESID 906 (E): -3.412 0.322 0.960 0.926 -1.000 -0.116 RESID 907 (G): 3.419 ----- -2.484 0.847 ----- 1.204 RESID 908 (R): -2.059 0.158 -0.587 0.176 0.305 0.041 RESID 909 (I): 2.180 0.278 0.873 -1.283 -3.734 -0.348 RESID 910 (P): ----- 0.335 -1.121 -11.256 -1.351 ----- RESID 911 (G): 5.659 ----- -1.267 -0.268 ----- -1.026 RESID 912 (T): -2.442 0.055 -0.822 -1.492 1.053 -0.179 RESID 913 (S): 9.774 0.615 0.860 -2.425 1.224 -0.728 RESID 914 (R): 3.556 -0.150 -0.909 2.359 1.786 1.055 RESID 915 (Q): -1.750 0.420 -0.865 0.087 0.641 -0.091 RESID 916 (G): -0.128 ----- 0.633 0.380 ----- 0.443 RESID 917 (I): -2.309 1.626 3.098 1.643 0.752 1.173 RESID 918 (F): -2.062 ----- -1.666 0.291 -0.785 1.355 RESID 919 (P): ----- -0.198 0.941 -0.871 -0.491 ----- RESID 920 (I): -0.370 -0.117 -0.994 -1.968 1.259 -0.084 RESID 921 (T): -6.311 0.225 -0.285 -2.660 0.673 -0.953 RESID 922 (Y): -1.469 -0.375 0.609 2.419 -0.122 0.051 RESID 923 (V): -5.857 0.078 -1.311 -0.513 -0.077 -0.305 RESID 924 (D): -2.253 0.143 0.894 1.033 -0.719 -0.228 RESID 925 (V): -2.500 -0.306 -0.300 2.434 0.629 0.236 RESID 926 (I): 1.962 0.095 -0.951 -1.189 0.542 0.386 RESID 927 (K): 3.075 0.095 0.336 0.522 0.381 0.436 RESID 928 (R): 4.495 -0.171 -0.866 1.606 -0.106 0.273 RESID 929 (P): ----- 0.024 ----- -0.420 -0.658 ----- DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 129 Average Difference: 0.097 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 147 Average Difference: 0.045 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 137 Average Difference: 0.044 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.425 ppm Count: 138 Average Difference: 0.191 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 127 Average Difference: -0.040 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 129 Average Difference: -0.088 +/- 0.479 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.098 0.298 RESID 790 (M): CA 55.378 55.378 55.202 0.176 RESID 790 (M): CB 32.960 32.960 32.478 0.482 RESID 791 (S): N 118.373 118.373 117.127 1.246 RESID 791 (S): HA 4.362 4.362 4.416 -0.054 RESID 791 (S): C 175.043 175.043 175.836 -0.793 RESID 791 (S): CA 58.532 58.532 60.596 -2.064 RESID 791 (S): CB 63.749 63.749 63.428 0.321 RESID 791 (S): H 8.657 8.657 8.647 0.010 RESID 792 (G): N 111.254 111.254 110.678 0.576 RESID 792 (G): C 174.362 174.362 174.642 -0.280 RESID 792 (G): CA 45.539 45.539 45.883 -0.344 RESID 792 (G): H 8.560 8.560 8.184 0.376 RESID 793 (S): N 115.369 115.369 114.953 0.416 RESID 793 (S): HA 4.409 4.409 4.669 -0.260 RESID 793 (S): C 174.396 174.396 172.051 2.345 RESID 793 (S): CA 58.485 58.485 57.718 0.767 RESID 793 (S): CB 63.845 63.845 65.569 -1.724 RESID 793 (S): H 8.102 8.102 7.661 0.441 RESID 794 (E): N 122.660 122.660 119.589 3.071 RESID 794 (E): HA 4.210 4.210 4.723 -0.513 RESID 794 (E): C 175.970 175.970 175.887 0.083 RESID 794 (E): CA 56.849 56.849 55.586 1.263 RESID 794 (E): CB 30.261 30.261 31.295 -1.034 RESID 794 (E): H 8.565 8.565 8.475 0.090 RESID 795 (M): N 119.544 119.544 118.806 0.738 RESID 795 (M): HA 4.653 4.653 4.673 -0.020 RESID 795 (M): C 175.590 175.590 176.303 -0.713 RESID 795 (M): CA 55.135 55.135 56.467 -1.332 RESID 795 (M): CB 32.378 32.378 34.177 -1.799 RESID 795 (M): H 8.156 8.156 8.553 -0.397 RESID 796 (R): N 122.177 122.177 120.110 2.067 RESID 796 (R): HA 4.911 4.911 4.870 0.041 RESID 796 (R): C 173.378 173.378 173.939 -0.561 RESID 796 (R): CA 52.935 52.935 53.353 -0.418 RESID 796 (R): CB 32.172 32.172 30.689 1.483 RESID 796 (R): H 8.358 8.358 8.336 0.022 RESID 797 (P): HA 4.696 4.696 4.119 0.577 RESID 797 (P): C 175.805 175.805 175.500 0.305 RESID 797 (P): CA 62.157 62.157 62.850 -0.693 RESID 797 (P): CB 32.377 32.377 31.889 0.488 RESID 798 (A): N 123.383 123.383 124.077 -0.694 RESID 798 (A): HA 4.699 4.699 5.026 -0.327 RESID 798 (A): C 173.534 173.534 175.158 -1.624 RESID 798 (A): CA 50.823 50.823 49.949 0.874 RESID 798 (A): CB 23.723 23.723 23.389 0.334 RESID 798 (A): H 8.820 8.820 8.827 -0.007 RESID 799 (R): N 118.968 118.968 121.089 -2.121 RESID 799 (R): HA 5.341 5.341 4.950 0.391 RESID 799 (R): C 176.215 176.215 174.804 1.411 RESID 799 (R): CA 53.122 53.122 54.034 -0.912 RESID 799 (R): CB 34.439 34.439 34.035 0.404 RESID 799 (R): H 8.803 8.803 8.177 0.626 RESID 800 (A): N 128.073 128.073 129.775 -1.702 RESID 800 (A): HA 4.537 4.537 4.755 -0.218 RESID 800 (A): C 178.146 178.146 176.998 1.148 RESID 800 (A): CA 52.208 52.208 51.406 0.802 RESID 800 (A): CB 18.654 18.654 19.897 -1.243 RESID 800 (A): H 9.037 9.037 8.870 0.167 RESID 801 (K): N 127.334 127.334 125.123 2.211 RESID 801 (K): HA 3.758 3.758 4.134 -0.376 RESID 801 (K): C 174.213 174.213 176.052 -1.839 RESID 801 (K): CA 57.344 57.344 57.811 -0.467 RESID 801 (K): CB 33.647 33.647 33.410 0.237 RESID 801 (K): H 9.291 9.291 8.618 0.673 RESID 802 (F): N 111.696 111.696 116.243 -4.547 RESID 802 (F): HA 4.741 4.741 4.694 0.047 RESID 802 (F): C 173.408 173.408 174.139 -0.731 RESID 802 (F): CA 53.369 53.369 56.247 -2.878 RESID 802 (F): CB 43.242 43.242 42.323 0.919 RESID 802 (F): H 7.069 7.069 7.526 -0.457 RESID 803 (D): N 117.498 117.498 120.171 -2.673 RESID 803 (D): HA 4.524 4.524 4.872 -0.348 RESID 803 (D): C 175.782 175.782 175.184 0.598 RESID 803 (D): CA 54.726 54.726 53.772 0.954 RESID 803 (D): CB 41.154 41.154 40.856 0.298 RESID 803 (D): H 8.339 8.339 8.673 -0.334 RESID 804 (F): N 123.264 123.264 122.718 0.546 RESID 804 (F): HA 4.992 4.992 4.689 0.303 RESID 804 (F): C 173.750 173.750 174.258 -0.508 RESID 804 (F): CA 56.221 56.221 56.540 -0.319 RESID 804 (F): CB 42.132 42.132 42.790 -0.658 RESID 804 (F): H 9.223 9.223 9.141 0.082 RESID 805 (K): N 129.548 129.548 128.625 0.923 RESID 805 (K): HA 4.121 4.121 4.288 -0.167 RESID 805 (K): C 174.042 174.042 174.546 -0.504 RESID 805 (K): CA 54.368 54.368 54.672 -0.304 RESID 805 (K): CB 31.781 31.781 33.072 -1.291 RESID 805 (K): H 8.125 8.125 8.057 0.068 RESID 806 (A): N 127.231 127.231 127.744 -0.513 RESID 806 (A): HA 3.882 3.882 4.069 -0.187 RESID 806 (A): C 178.066 178.066 177.385 0.681 RESID 806 (A): CA 51.598 51.598 52.515 -0.917 RESID 806 (A): CB 20.505 20.505 19.380 1.125 RESID 806 (A): H 7.291 7.291 8.304 -1.013 RESID 807 (Q): N 121.482 121.482 121.028 0.454 RESID 807 (Q): HA 4.326 4.326 4.176 0.150 RESID 807 (Q): C 175.927 175.927 175.268 0.659 RESID 807 (Q): CA 56.206 56.206 57.008 -0.802 RESID 807 (Q): CB 30.942 30.942 29.525 1.417 RESID 807 (Q): H 9.375 9.375 8.874 0.501 RESID 808 (T): N 108.842 108.842 108.621 0.221 RESID 808 (T): HA 4.661 4.661 4.523 0.138 RESID 808 (T): C 175.262 175.262 175.083 0.179 RESID 808 (T): CA 59.313 59.313 59.608 -0.295 RESID 808 (T): CB 71.810 71.810 71.597 0.213 RESID 808 (T): H 7.472 7.472 7.404 0.068 RESID 809 (L): N 119.518 119.518 117.868 1.650 RESID 809 (L): HA 4.200 4.200 4.070 0.130 RESID 809 (L): C 177.895 177.895 177.038 0.857 RESID 809 (L): CA 57.087 57.087 57.394 -0.307 RESID 809 (L): CB 41.901 41.901 41.610 0.291 RESID 809 (L): H 8.387 8.387 8.429 -0.042 RESID 810 (K): N 115.587 115.587 116.238 -0.651 RESID 810 (K): HA 4.230 4.230 4.008 0.222 RESID 810 (K): C 177.172 177.172 176.834 0.338 RESID 810 (K): CA 56.807 56.807 58.258 -1.451 RESID 810 (K): CB 33.059 33.059 32.451 0.608 RESID 810 (K): H 7.707 7.707 7.992 -0.285 RESID 811 (E): N 119.522 119.522 117.995 1.527 RESID 811 (E): HA 4.699 4.699 4.289 0.410 RESID 811 (E): C 174.240 174.240 175.462 -1.222 RESID 811 (E): CA 55.419 55.419 55.563 -0.144 RESID 811 (E): CB 32.354 32.354 30.536 1.818 RESID 811 (E): H 7.244 7.244 7.856 -0.612 RESID 812 (L): N 126.910 126.910 124.017 2.893 RESID 812 (L): C 172.269 172.269 175.369 -3.100 RESID 812 (L): CA 50.511 50.511 51.206 -0.695 RESID 812 (L): CB 45.092 45.092 42.621 2.471 RESID 812 (L): H 9.168 9.168 7.809 1.359 RESID 813 (P): HA 4.437 4.437 4.753 -0.316 RESID 813 (P): C 176.755 176.755 175.465 1.290 RESID 813 (P): CA 62.546 62.546 62.415 0.131 RESID 813 (P): CB 31.975 31.975 32.591 -0.616 RESID 814 (L): N 118.726 118.726 122.266 -3.540 RESID 814 (L): HA 4.646 4.646 4.740 -0.094 RESID 814 (L): C 176.452 176.452 175.360 1.092 RESID 814 (L): CA 53.391 53.391 53.883 -0.492 RESID 814 (L): CB 46.896 46.896 47.192 -0.296 RESID 814 (L): H 8.532 8.532 8.732 -0.200 RESID 815 (Q): N 123.473 123.473 121.814 1.659 RESID 815 (Q): HA 4.751 4.751 4.800 -0.049 RESID 815 (Q): C 174.820 174.820 174.669 0.151 RESID 815 (Q): CA 53.336 53.336 53.891 -0.555 RESID 815 (Q): CB 31.094 31.094 32.478 -1.384 RESID 815 (Q): H 8.938 8.938 8.813 0.125 RESID 816 (K): N 122.982 122.982 123.059 -0.077 RESID 816 (K): HA 3.115 3.115 3.809 -0.694 RESID 816 (K): C 177.030 177.030 177.349 -0.319 RESID 816 (K): CA 58.676 58.676 57.734 0.942 RESID 816 (K): CB 32.242 32.242 31.170 1.072 RESID 816 (K): H 8.888 8.888 9.037 -0.149 RESID 817 (G): N 115.370 115.370 113.856 1.514 RESID 817 (G): C 174.271 174.271 174.675 -0.404 RESID 817 (G): CA 44.661 44.661 44.694 -0.033 RESID 817 (G): H 8.870 8.870 9.170 -0.300 RESID 818 (D): N 123.102 123.102 122.789 0.313 RESID 818 (D): HA 4.329 4.329 4.668 -0.339 RESID 818 (D): C 175.076 175.076 176.038 -0.962 RESID 818 (D): CA 55.595 55.595 54.409 1.186 RESID 818 (D): CB 41.538 41.538 41.900 -0.362 RESID 818 (D): H 8.468 8.468 8.285 0.183 RESID 819 (I): N 121.053 121.053 124.660 -3.607 RESID 819 (I): HA 4.820 4.820 4.670 0.150 RESID 819 (I): C 175.630 175.630 175.904 -0.274 RESID 819 (I): CA 58.602 58.602 59.126 -0.524 RESID 819 (I): CB 36.541 36.541 37.511 -0.970 RESID 819 (I): H 8.286 8.286 8.160 0.126 RESID 820 (V): N 124.554 124.554 122.867 1.687 RESID 820 (V): HA 4.679 4.679 5.013 -0.334 RESID 820 (V): C 172.751 172.751 174.563 -1.812 RESID 820 (V): CA 57.861 57.861 58.552 -0.691 RESID 820 (V): CB 34.372 34.372 33.889 0.483 RESID 820 (V): H 8.717 8.717 8.838 -0.121 RESID 821 (Y): N 120.296 120.296 123.359 -3.063 RESID 821 (Y): HA 4.803 4.803 4.577 0.226 RESID 821 (Y): C 175.760 175.760 175.557 0.203 RESID 821 (Y): CA 56.838 56.838 56.795 0.042 RESID 821 (Y): CB 40.132 40.132 38.577 1.555 RESID 821 (Y): H 8.360 8.360 8.511 -0.151 RESID 822 (I): N 123.440 123.440 124.216 -0.776 RESID 822 (I): HA 3.865 3.865 4.157 -0.292 RESID 822 (I): C 176.541 176.541 175.996 0.545 RESID 822 (I): CA 62.327 62.327 62.398 -0.070 RESID 822 (I): CB 39.429 39.429 37.788 1.641 RESID 822 (I): H 8.991 8.991 8.042 0.949 RESID 823 (Y): N 127.197 127.197 128.492 -1.295 RESID 823 (Y): HA 5.068 5.068 4.608 0.460 RESID 823 (Y): C 176.327 176.327 176.003 0.324 RESID 823 (Y): CA 56.331 56.331 59.322 -2.991 RESID 823 (Y): CB 38.285 38.285 39.963 -1.678 RESID 823 (Y): H 9.699 9.699 8.971 0.728 RESID 824 (K): N 113.691 113.691 116.990 -3.299 RESID 824 (K): HA 4.664 4.664 4.711 -0.047 RESID 824 (K): C 174.044 174.044 174.193 -0.149 RESID 824 (K): CA 55.301 55.301 55.277 0.024 RESID 824 (K): CB 35.104 35.104 34.576 0.528 RESID 824 (K): H 7.904 7.904 7.701 0.203 RESID 825 (Q): N 122.998 122.998 121.632 1.366 RESID 825 (Q): HA 4.614 4.614 4.545 0.069 RESID 825 (Q): C 175.372 175.372 175.595 -0.223 RESID 825 (Q): CA 55.970 55.970 55.242 0.728 RESID 825 (Q): CB 29.014 29.014 29.292 -0.278 RESID 825 (Q): H 9.091 9.091 8.791 0.300 RESID 826 (I): N 126.911 126.911 127.068 -0.157 RESID 826 (I): HA 3.950 3.950 3.946 0.004 RESID 826 (I): C 175.447 175.447 176.798 -1.351 RESID 826 (I): CA 62.062 62.062 63.009 -0.947 RESID 826 (I): CB 38.179 38.179 38.023 0.156 RESID 826 (I): H 8.356 8.356 8.852 -0.496 RESID 827 (D): N 118.575 118.575 115.487 3.088 RESID 827 (D): HA 4.419 4.419 5.020 -0.601 RESID 827 (D): C 175.673 175.673 176.743 -1.070 RESID 827 (D): CA 53.255 53.255 53.284 -0.029 RESID 827 (D): CB 40.120 40.120 43.069 -2.949 RESID 827 (D): H 7.952 7.952 8.226 -0.274 RESID 828 (Q): N 113.633 113.633 119.553 -5.920 RESID 828 (Q): HA 3.872 3.872 4.139 -0.267 RESID 828 (Q): C 175.745 175.745 175.776 -0.031 RESID 828 (Q): CA 58.261 58.261 58.738 -0.477 RESID 828 (Q): CB 28.498 28.498 28.598 -0.100 RESID 828 (Q): H 8.468 8.468 8.612 -0.144 RESID 829 (N): N 114.412 114.412 116.530 -2.118 RESID 829 (N): HA 4.742 4.742 4.869 -0.127 RESID 829 (N): C 175.652 175.652 173.086 2.566 RESID 829 (N): CA 53.641 53.641 52.441 1.200 RESID 829 (N): CB 41.815 41.815 39.932 1.883 RESID 829 (N): H 8.799 8.799 8.501 0.298 RESID 830 (W): N 121.661 121.661 119.623 2.038 RESID 830 (W): HA 4.810 4.810 4.942 -0.132 RESID 830 (W): C 175.077 175.077 174.943 0.134 RESID 830 (W): CA 57.290 57.290 56.590 0.700 RESID 830 (W): CB 32.570 32.570 32.752 -0.182 RESID 830 (W): H 8.033 8.033 7.633 0.400 RESID 831 (Y): N 120.163 120.163 117.490 2.673 RESID 831 (Y): HA 5.045 5.045 5.209 -0.164 RESID 831 (Y): C 173.672 173.672 172.832 0.840 RESID 831 (Y): CA 56.372 56.372 56.107 0.265 RESID 831 (Y): CB 42.726 42.726 42.080 0.646 RESID 831 (Y): H 8.721 8.721 8.924 -0.203 RESID 832 (E): N 117.935 117.935 120.692 -2.757 RESID 832 (E): HA 4.937 4.937 5.183 -0.246 RESID 832 (E): C 176.121 176.121 175.278 0.843 RESID 832 (E): CA 54.404 54.404 54.305 0.099 RESID 832 (E): CB 33.955 33.955 34.095 -0.140 RESID 832 (E): H 8.696 8.696 8.485 0.211 RESID 833 (G): N 115.171 115.171 111.225 3.946 RESID 833 (G): C 168.962 168.962 171.959 -2.997 RESID 833 (G): CA 46.623 46.623 45.532 1.091 RESID 833 (G): H 9.063 9.063 8.468 0.595 RESID 834 (E): N 117.849 117.849 121.507 -3.658 RESID 834 (E): HA 5.689 5.689 5.653 0.036 RESID 834 (E): C 175.077 175.077 175.313 -0.236 RESID 834 (E): CA 53.966 53.966 54.368 -0.403 RESID 834 (E): CB 35.044 35.044 33.017 2.027 RESID 834 (E): H 8.708 8.708 8.426 0.282 RESID 835 (H): N 120.973 120.973 125.576 -4.603 RESID 835 (H): HA 4.834 4.834 5.195 -0.361 RESID 835 (H): C 174.509 174.509 175.119 -0.610 RESID 835 (H): CA 56.249 56.249 55.193 1.056 RESID 835 (H): CB 33.211 33.211 32.790 0.421 RESID 835 (H): H 8.799 8.799 9.468 -0.669 RESID 836 (H): N 125.728 125.728 126.583 -0.855 RESID 836 (H): HA 4.166 4.166 4.026 0.140 RESID 836 (H): C 175.012 175.012 175.012 0.000 RESID 836 (H): CA 55.689 55.689 57.304 -1.615 RESID 836 (H): CB 27.994 27.994 28.428 -0.434 RESID 836 (H): H 9.163 9.163 9.432 -0.269 RESID 837 (G): N 104.909 104.909 105.655 -0.746 RESID 837 (G): C 173.235 173.235 173.606 -0.371 RESID 837 (G): CA 45.654 45.654 45.358 0.296 RESID 837 (G): H 9.070 9.070 9.307 -0.237 RESID 838 (R): N 122.925 122.925 120.279 2.646 RESID 838 (R): HA 4.593 4.593 4.863 -0.270 RESID 838 (R): C 173.682 173.682 174.500 -0.818 RESID 838 (R): CA 54.881 54.881 54.424 0.457 RESID 838 (R): CB 32.058 32.058 33.450 -1.391 RESID 838 (R): H 7.814 7.814 8.053 -0.239 RESID 839 (V): N 123.572 123.572 123.600 -0.028 RESID 839 (V): HA 5.134 5.134 5.541 -0.407 RESID 839 (V): C 177.296 177.296 174.974 2.322 RESID 839 (V): CA 60.200 60.200 59.969 0.231 RESID 839 (V): CB 33.994 33.994 35.133 -1.139 RESID 839 (V): H 8.360 8.360 8.602 -0.242 RESID 840 (G): N 114.006 114.006 114.850 -0.844 RESID 840 (G): C 171.246 171.246 171.482 -0.236 RESID 840 (G): CA 45.896 45.896 45.212 0.684 RESID 840 (G): H 8.951 8.951 8.299 0.652 RESID 841 (I): N 112.496 112.496 115.224 -2.728 RESID 841 (I): HA 5.881 5.881 4.704 1.177 RESID 841 (I): C 176.120 176.120 172.967 3.153 RESID 841 (I): CA 59.367 59.367 58.229 1.138 RESID 841 (I): CB 40.917 40.917 41.220 -0.303 RESID 841 (I): H 8.434 8.434 7.210 1.224 RESID 842 (F): N 116.289 116.289 117.800 -1.511 RESID 842 (F): HA 4.971 4.971 4.522 0.449 RESID 842 (F): C 171.777 171.777 172.633 -0.856 RESID 842 (F): CA 54.265 54.265 54.547 -0.282 RESID 842 (F): CB 37.515 37.515 40.790 -3.275 RESID 842 (F): H 8.408 8.408 8.241 0.167 RESID 843 (P): HA 3.934 3.934 4.149 -0.215 RESID 843 (P): C 178.228 178.228 177.853 0.375 RESID 843 (P): CA 61.613 61.613 61.971 -0.358 RESID 843 (P): CB 31.395 31.395 31.549 -0.154 RESID 844 (R): N 122.291 122.291 125.703 -3.412 RESID 844 (R): HA 3.944 3.944 4.086 -0.142 RESID 844 (R): C 178.171 178.171 178.264 -0.093 RESID 844 (R): CA 58.618 58.618 59.671 -1.053 RESID 844 (R): CB 30.297 30.297 30.171 0.126 RESID 844 (R): H 7.906 7.906 8.275 -0.369 RESID 845 (T): N 105.068 105.068 111.528 -6.460 RESID 845 (T): HA 4.159 4.159 4.197 -0.038 RESID 845 (T): C 175.363 175.363 175.437 -0.074 RESID 845 (T): CA 63.035 63.035 65.090 -2.055 RESID 845 (T): CB 69.022 69.022 68.356 0.666 RESID 845 (T): H 7.907 7.907 8.115 -0.208 RESID 846 (Y): N 118.977 118.977 120.811 -1.834 RESID 846 (Y): HA 4.535 4.535 4.730 -0.195 RESID 846 (Y): C 174.917 174.917 174.415 0.502 RESID 846 (Y): CA 58.751 58.751 58.813 -0.062 RESID 846 (Y): CB 38.055 38.055 39.180 -1.125 RESID 846 (Y): H 7.611 7.611 7.980 -0.369 RESID 847 (I): N 113.230 113.230 113.442 -0.212 RESID 847 (I): HA 5.099 5.099 5.095 0.004 RESID 847 (I): C 174.141 174.141 174.136 0.005 RESID 847 (I): CA 57.454 57.454 57.951 -0.497 RESID 847 (I): CB 42.191 42.191 42.521 -0.330 RESID 847 (I): H 7.390 7.390 7.535 -0.145 RESID 848 (E): N 121.909 121.909 121.092 0.817 RESID 848 (E): HA 4.548 4.548 4.589 -0.041 RESID 848 (E): C 175.193 175.193 174.930 0.263 RESID 848 (E): CA 53.664 53.664 54.129 -0.465 RESID 848 (E): CB 32.624 32.624 33.116 -0.492 RESID 848 (E): H 8.786 8.786 8.342 0.444 RESID 849 (L): N 126.431 126.431 128.597 -2.166 RESID 849 (L): HA 4.091 4.091 3.973 0.118 RESID 849 (L): C 177.019 177.019 176.497 0.522 RESID 849 (L): CA 55.667 55.667 55.332 0.335 RESID 849 (L): CB 41.542 41.542 42.202 -0.660 RESID 849 (L): H 8.730 8.730 8.721 0.009 RESID 850 (L): N 123.942 123.942 125.292 -1.350 RESID 850 (L): HA 4.562 4.562 4.046 0.516 RESID 850 (L): C 174.453 174.453 174.232 0.221 RESID 850 (L): CA 52.805 52.805 54.442 -1.637 RESID 850 (L): CB 40.963 40.963 39.999 0.964 RESID 850 (L): H 7.846 7.846 8.459 -0.613 RESID 852 (P): HA 4.329 4.329 4.274 0.055 RESID 852 (P): C 176.580 176.580 176.594 -0.014 RESID 852 (P): CA 62.903 62.903 63.632 -0.729 RESID 852 (P): CB 31.765 31.765 32.120 -0.355 RESID 853 (A): N 124.102 124.102 128.097 -3.995 RESID 853 (A): HA 4.240 4.240 4.415 -0.175 RESID 853 (A): C 177.767 177.767 177.593 0.174 RESID 853 (A): CA 52.258 52.258 51.519 0.739 RESID 853 (A): CB 19.516 19.516 18.264 1.252 RESID 853 (A): H 8.354 8.354 8.476 -0.122 RESID 854 (E): N 120.540 120.540 119.417 1.123 RESID 854 (E): HA 4.203 4.203 3.997 0.206 RESID 854 (E): C 176.402 176.402 177.958 -1.556 RESID 854 (E): CA 56.380 56.380 58.576 -2.196 RESID 854 (E): CB 30.432 30.432 29.368 1.064 RESID 854 (E): H 8.348 8.348 8.384 -0.036 RESID 855 (K): N 122.717 122.717 118.945 3.772 RESID 855 (K): HA 4.215 4.215 4.169 0.046 RESID 855 (K): C 176.078 176.078 176.483 -0.405 RESID 855 (K): CA 56.018 56.018 56.761 -0.743 RESID 855 (K): CB 33.187 33.187 32.607 0.580 RESID 855 (K): H 8.305 8.305 8.173 0.132 RESID 856 (A): N 125.584 125.584 120.846 4.738 RESID 856 (A): HA 4.241 4.241 4.007 0.234 RESID 856 (A): C 177.276 177.276 176.545 0.731 RESID 856 (A): CA 52.046 52.046 52.692 -0.646 RESID 856 (A): CB 19.294 19.294 18.228 1.066 RESID 856 (A): H 8.219 8.219 7.512 0.707 RESID 857 (Q): N 121.223 121.223 117.165 4.058 RESID 857 (Q): C 173.964 173.964 173.819 0.145 RESID 857 (Q): CA 53.490 53.490 55.707 -2.217 RESID 857 (Q): CB 29.040 29.040 27.017 2.023 RESID 857 (Q): H 8.333 8.333 8.402 -0.069 RESID 858 (P): HA 4.338 4.338 4.437 -0.099 RESID 858 (P): C 176.696 176.696 176.559 0.137 RESID 858 (P): CA 62.910 62.910 62.794 0.116 RESID 858 (P): CB 32.075 32.075 32.219 -0.145 RESID 859 (K): N 121.891 121.891 122.806 -0.915 RESID 859 (K): HA 4.190 4.190 4.411 -0.221 RESID 859 (K): C 176.382 176.382 176.965 -0.583 RESID 859 (K): CA 56.130 56.130 56.094 0.036 RESID 859 (K): CB 33.070 33.070 32.672 0.398 RESID 859 (K): H 8.355 8.355 8.370 -0.015 RESID 860 (K): N 123.002 123.002 122.155 0.847 RESID 860 (K): HA 4.245 4.245 4.366 -0.121 RESID 860 (K): C 176.131 176.131 176.867 -0.736 RESID 860 (K): CA 55.852 55.852 56.201 -0.349 RESID 860 (K): CB 33.148 33.148 32.731 0.417 RESID 860 (K): H 8.267 8.267 8.523 -0.256 RESID 861 (L): N 124.576 124.576 122.496 2.080 RESID 861 (L): HA 4.356 4.356 4.346 0.010 RESID 861 (L): C 177.069 177.069 176.953 0.116 RESID 861 (L): CA 54.795 54.795 55.154 -0.359 RESID 861 (L): CB 42.350 42.350 42.264 0.086 RESID 861 (L): H 8.316 8.316 7.490 0.826 RESID 862 (T): N 117.878 117.878 115.088 2.790 RESID 862 (T): HA 4.729 4.729 4.736 -0.007 RESID 862 (T): C 172.639 172.639 174.377 -1.738 RESID 862 (T): CA 59.644 59.644 58.549 1.095 RESID 862 (T): CB 69.476 69.476 70.239 -0.763 RESID 862 (T): H 8.162 8.162 8.087 0.075 RESID 863 (P): HA 4.368 4.368 4.404 -0.036 RESID 863 (P): C 176.753 176.753 178.380 -1.627 RESID 863 (P): CA 63.192 63.192 63.783 -0.591 RESID 863 (P): CB 32.058 32.058 32.123 -0.065 RESID 864 (V): N 120.359 120.359 114.690 5.669 RESID 864 (V): HA 3.985 3.985 3.639 0.346 RESID 864 (V): C 175.964 175.964 175.947 0.017 RESID 864 (V): CA 62.342 62.342 63.862 -1.520 RESID 864 (V): CB 32.521 32.521 30.249 2.272 RESID 864 (V): H 8.102 8.102 8.497 -0.395 RESID 865 (Q): N 124.642 124.642 120.330 4.312 RESID 865 (Q): HA 4.286 4.286 4.248 0.038 RESID 865 (Q): C 175.443 175.443 175.521 -0.078 RESID 865 (Q): CA 55.595 55.595 56.018 -0.423 RESID 865 (Q): CB 29.739 29.739 29.319 0.420 RESID 865 (Q): H 8.333 8.333 7.918 0.415 RESID 866 (V): N 123.436 123.436 118.025 5.411 RESID 866 (V): HA 3.969 3.969 4.410 -0.441 RESID 866 (V): C 175.685 175.685 175.022 0.663 RESID 866 (V): CA 62.398 62.398 61.260 1.138 RESID 866 (V): CB 32.832 32.832 33.901 -1.069 RESID 866 (V): H 8.189 8.189 8.349 -0.160 RESID 867 (L): N 127.515 127.515 122.990 4.525 RESID 867 (L): HA 4.262 4.262 4.552 -0.290 RESID 867 (L): C 177.037 177.037 177.491 -0.454 RESID 867 (L): CA 55.688 55.688 54.803 0.885 RESID 867 (L): CB 42.552 42.552 42.280 0.272 RESID 867 (L): H 8.679 8.679 8.398 0.281 RESID 868 (E): N 120.794 120.794 116.779 4.015 RESID 868 (E): HA 4.219 4.219 4.020 0.199 RESID 868 (E): C 175.353 175.353 175.732 -0.379 RESID 868 (E): CA 55.753 55.753 57.414 -1.661 RESID 868 (E): CB 31.419 31.419 30.022 1.397 RESID 868 (E): H 8.272 8.272 8.347 -0.075 RESID 869 (Y): N 121.165 121.165 116.813 4.352 RESID 869 (Y): HA 4.700 4.700 4.671 0.029 RESID 869 (Y): C 176.824 176.824 175.932 0.892 RESID 869 (Y): CA 56.809 56.809 57.230 -0.421 RESID 869 (Y): CB 38.650 38.650 40.826 -2.176 RESID 869 (Y): H 8.003 8.003 7.575 0.428 RESID 870 (G): N 104.958 104.958 108.422 -3.464 RESID 870 (G): C 173.846 173.846 173.446 0.400 RESID 870 (G): CA 44.219 44.219 43.882 0.337 RESID 870 (G): H 8.590 8.590 8.377 0.213 RESID 871 (E): N 122.341 122.341 118.319 4.022 RESID 871 (E): HA 5.222 5.222 5.454 -0.232 RESID 871 (E): C 173.827 173.827 174.508 -0.681 RESID 871 (E): CA 55.859 55.859 55.190 0.669 RESID 871 (E): CB 34.934 34.934 34.597 0.337 RESID 871 (E): H 9.246 9.246 7.955 1.291 RESID 872 (A): N 126.709 126.709 124.453 2.256 RESID 872 (A): HA 5.104 5.104 5.373 -0.269 RESID 872 (A): C 174.022 174.022 174.738 -0.716 RESID 872 (A): CA 50.135 50.135 50.797 -0.662 RESID 872 (A): CB 24.498 24.498 23.075 1.423 RESID 872 (A): H 9.266 9.266 9.174 0.092 RESID 873 (I): N 118.554 118.554 120.170 -1.616 RESID 873 (I): HA 4.614 4.614 4.938 -0.324 RESID 873 (I): C 176.132 176.132 175.089 1.043 RESID 873 (I): CA 58.788 58.788 59.185 -0.397 RESID 873 (I): CB 40.630 40.630 42.702 -2.072 RESID 873 (I): H 8.522 8.522 8.854 -0.332 RESID 874 (A): N 129.739 129.739 130.260 -0.521 RESID 874 (A): HA 4.037 4.037 4.241 -0.204 RESID 874 (A): C 178.259 178.259 176.436 1.823 RESID 874 (A): CA 53.337 53.337 52.962 0.375 RESID 874 (A): CB 21.278 21.278 19.404 1.874 RESID 874 (A): H 8.608 8.608 8.166 0.442 RESID 875 (K): N 127.308 127.308 122.861 4.447 RESID 875 (K): HA 4.024 4.024 3.913 0.111 RESID 875 (K): C 174.098 174.098 175.800 -1.702 RESID 875 (K): CA 57.099 57.099 57.894 -0.795 RESID 875 (K): CB 33.984 33.984 32.978 1.006 RESID 875 (K): H 9.298 9.298 8.490 0.808 RESID 876 (F): N 113.423 113.423 116.410 -2.987 RESID 876 (F): HA 4.911 4.911 4.532 0.379 RESID 876 (F): C 174.050 174.050 174.788 -0.738 RESID 876 (F): CA 53.845 53.845 55.816 -1.970 RESID 876 (F): CB 43.742 43.742 42.013 1.729 RESID 876 (F): H 7.328 7.328 7.363 -0.035 RESID 877 (N): N 116.437 116.437 121.129 -4.692 RESID 877 (N): HA 4.789 4.789 4.570 0.219 RESID 877 (N): C 174.454 174.454 174.207 0.247 RESID 877 (N): CA 53.535 53.535 53.577 -0.042 RESID 877 (N): CB 38.207 38.207 38.010 0.197 RESID 877 (N): H 8.666 8.666 8.702 -0.036 RESID 878 (F): N 123.179 123.179 126.657 -3.478 RESID 878 (F): HA 4.665 4.665 4.656 0.009 RESID 878 (F): C 173.027 173.027 172.973 0.054 RESID 878 (F): CA 56.104 56.104 56.680 -0.576 RESID 878 (F): CB 42.086 42.086 42.168 -0.082 RESID 878 (F): H 8.433 8.433 8.537 -0.104 RESID 879 (N): N 127.113 127.113 125.183 1.930 RESID 879 (N): HA 4.562 4.562 4.571 -0.009 RESID 879 (N): C 173.174 173.174 174.557 -1.383 RESID 879 (N): CA 50.930 50.930 51.265 -0.335 RESID 879 (N): CB 39.387 39.387 39.279 0.108 RESID 879 (N): H 8.000 8.000 8.082 -0.082 RESID 880 (G): N 110.949 110.949 110.827 0.122 RESID 880 (G): C 173.383 173.383 174.258 -0.875 RESID 880 (G): CA 45.658 45.658 45.055 0.603 RESID 880 (G): H 7.997 7.997 7.560 0.437 RESID 881 (D): N 122.408 122.408 123.230 -0.822 RESID 881 (D): HA 4.633 4.633 4.843 -0.210 RESID 881 (D): C 176.286 176.286 176.188 0.098 RESID 881 (D): CA 55.196 55.196 54.545 0.651 RESID 881 (D): CB 43.140 43.140 41.641 1.499 RESID 881 (D): H 8.796 8.796 8.295 0.501 RESID 882 (T): N 108.354 108.354 110.995 -2.641 RESID 882 (T): HA 4.583 4.583 4.708 -0.125 RESID 882 (T): C 175.948 175.948 174.168 1.780 RESID 882 (T): CA 60.352 60.352 60.004 0.348 RESID 882 (T): CB 71.649 71.649 71.417 0.232 RESID 882 (T): H 7.541 7.541 7.328 0.213 RESID 883 (Q): N 118.622 118.622 119.049 -0.427 RESID 883 (Q): HA 4.152 4.152 4.154 -0.002 RESID 883 (Q): C 176.478 176.478 177.031 -0.553 RESID 883 (Q): CA 58.196 58.196 58.317 -0.121 RESID 883 (Q): CB 28.669 28.669 28.869 -0.200 RESID 883 (Q): H 8.710 8.710 8.574 0.136 RESID 884 (V): N 111.473 111.473 110.978 0.495 RESID 884 (V): HA 4.207 4.207 3.962 0.245 RESID 884 (V): C 176.430 176.430 175.930 0.500 RESID 884 (V): CA 62.293 62.293 63.481 -1.188 RESID 884 (V): CB 31.924 31.924 31.216 0.708 RESID 884 (V): H 7.260 7.260 7.843 -0.583 RESID 885 (E): N 121.794 121.794 119.381 2.413 RESID 885 (E): HA 4.908 4.908 4.726 0.182 RESID 885 (E): C 175.369 175.369 175.558 -0.189 RESID 885 (E): CA 55.310 55.310 55.780 -0.470 RESID 885 (E): CB 31.789 31.789 31.139 0.650 RESID 885 (E): H 7.455 7.455 7.431 0.024 RESID 886 (M): N 125.473 125.473 121.235 4.238 RESID 886 (M): HA 4.534 4.534 4.791 -0.257 RESID 886 (M): C 172.841 172.841 175.510 -2.669 RESID 886 (M): CA 54.129 54.129 54.351 -0.222 RESID 886 (M): CB 35.157 35.157 35.525 -0.368 RESID 886 (M): H 8.996 8.996 8.727 0.269 RESID 887 (S): N 118.425 118.425 116.600 1.825 RESID 887 (S): HA 4.402 4.402 4.847 -0.445 RESID 887 (S): C 174.667 174.667 173.368 1.299 RESID 887 (S): CA 58.612 58.612 56.564 2.048 RESID 887 (S): CB 64.186 64.186 64.488 -0.302 RESID 887 (S): H 7.888 7.888 8.318 -0.430 RESID 888 (F): N 116.363 116.363 121.549 -5.186 RESID 888 (F): HA 4.514 4.514 5.000 -0.486 RESID 888 (F): C 174.756 174.756 173.516 1.240 RESID 888 (F): CA 56.536 56.536 56.110 0.426 RESID 888 (F): CB 39.802 39.802 41.151 -1.349 RESID 888 (F): H 8.780 8.780 8.570 0.210 RESID 889 (R): N 121.944 121.944 121.090 0.854 RESID 889 (R): HA 4.972 4.972 4.431 0.541 RESID 889 (R): C 175.318 175.318 177.502 -2.184 RESID 889 (R): CA 53.298 53.298 55.836 -2.538 RESID 889 (R): CB 32.886 32.886 31.806 1.080 RESID 889 (R): H 10.187 10.187 8.681 1.506 RESID 890 (K): N 119.991 119.991 121.573 -1.582 RESID 890 (K): HA 3.248 3.248 4.198 -0.950 RESID 890 (K): C 176.504 176.504 175.556 0.948 RESID 890 (K): CA 58.396 58.396 57.291 1.105 RESID 890 (K): CB 32.829 32.829 30.666 2.163 RESID 890 (K): H 8.360 8.360 8.823 -0.463 RESID 891 (G): N 113.950 113.950 107.380 6.570 RESID 891 (G): C 174.298 174.298 174.204 0.094 RESID 891 (G): CA 44.668 44.668 45.059 -0.391 RESID 891 (G): H 8.673 8.673 8.191 0.482 RESID 892 (E): N 119.511 119.511 121.631 -2.120 RESID 892 (E): HA 4.116 4.116 4.352 -0.236 RESID 892 (E): C 174.618 174.618 176.239 -1.621 RESID 892 (E): CA 59.515 59.515 56.161 3.354 RESID 892 (E): CB 30.581 30.581 30.696 -0.115 RESID 892 (E): H 7.856 7.856 7.810 0.046 RESID 893 (R): N 122.979 122.979 121.807 1.172 RESID 893 (R): HA 4.597 4.597 4.552 0.045 RESID 893 (R): C 174.836 174.836 175.956 -1.120 RESID 893 (R): CA 55.528 55.528 56.641 -1.113 RESID 893 (R): CB 31.040 31.040 31.207 -0.167 RESID 893 (R): H 8.120 8.120 8.588 -0.468 RESID 894 (I): N 122.659 122.659 123.270 -0.611 RESID 894 (I): HA 4.063 4.063 4.627 -0.564 RESID 894 (I): C 175.789 175.789 175.141 0.648 RESID 894 (I): CA 60.266 60.266 60.125 0.141 RESID 894 (I): CB 43.427 43.427 42.223 1.204 RESID 894 (I): H 8.586 8.586 9.100 -0.514 RESID 895 (T): N 124.709 124.709 123.283 1.426 RESID 895 (T): HA 4.441 4.441 4.908 -0.467 RESID 895 (T): C 174.124 174.124 173.832 0.292 RESID 895 (T): CA 62.837 62.837 61.556 1.281 RESID 895 (T): CB 69.246 69.246 69.768 -0.522 RESID 895 (T): H 9.078 9.078 9.025 0.053 RESID 896 (L): N 122.648 122.648 127.795 -5.147 RESID 896 (L): HA 4.389 4.389 4.345 0.044 RESID 896 (L): C 174.836 174.836 176.867 -2.031 RESID 896 (L): H 8.583 8.583 8.322 0.261 RESID 897 (L): N 124.502 124.502 126.245 -1.743 RESID 897 (L): HA 4.332 4.332 4.690 -0.358 RESID 897 (L): C 176.645 176.645 177.252 -0.607 RESID 897 (L): CA 56.226 56.226 56.122 0.104 RESID 897 (L): CB 42.331 42.331 43.048 -0.717 RESID 897 (L): H 8.984 8.984 8.592 0.392 RESID 898 (R): N 108.422 108.422 115.372 -6.950 RESID 898 (R): HA 4.442 4.442 4.653 -0.211 RESID 898 (R): C 173.645 173.645 173.854 -0.209 RESID 898 (R): CA 55.241 55.241 54.999 0.242 RESID 898 (R): CB 31.609 31.609 31.936 -0.327 RESID 898 (R): H 7.413 7.413 7.625 -0.212 RESID 899 (Q): N 124.503 124.503 120.326 4.177 RESID 899 (Q): HA 4.192 4.192 4.621 -0.429 RESID 899 (Q): C 175.142 175.142 175.545 -0.403 RESID 899 (Q): CA 56.296 56.296 55.119 1.177 RESID 899 (Q): CB 28.489 28.489 30.327 -1.838 RESID 899 (Q): H 9.301 9.301 8.660 0.641 RESID 900 (V): N 129.109 129.109 127.198 1.911 RESID 900 (V): HA 3.666 3.666 3.886 -0.220 RESID 900 (V): C 175.298 175.298 176.517 -1.219 RESID 900 (V): CA 64.773 64.773 64.969 -0.196 RESID 900 (V): CB 32.821 32.821 32.327 0.494 RESID 900 (V): H 8.475 8.475 8.605 -0.130 RESID 901 (D): N 118.573 118.573 117.626 0.947 RESID 901 (D): HA 4.396 4.396 4.832 -0.436 RESID 901 (D): C 175.386 175.386 175.841 -0.455 RESID 901 (D): CA 53.300 53.300 54.253 -0.953 RESID 901 (D): CB 40.163 40.163 41.564 -1.401 RESID 901 (D): H 8.038 8.038 7.735 0.303 RESID 902 (E): N 114.492 114.492 118.294 -3.802 RESID 902 (E): HA 3.832 3.832 4.412 -0.580 RESID 902 (E): C 175.973 175.973 175.896 0.077 RESID 902 (E): CA 59.095 59.095 57.354 1.741 RESID 902 (E): CB 29.507 29.507 30.887 -1.380 RESID 902 (E): H 8.784 8.784 8.477 0.307 RESID 903 (N): N 113.835 113.835 115.982 -2.147 RESID 903 (N): HA 4.864 4.864 4.830 0.034 RESID 903 (N): C 175.238 175.238 172.693 2.545 RESID 903 (N): CA 53.800 53.800 52.602 1.198 RESID 903 (N): CB 42.210 42.210 39.194 3.016 RESID 903 (N): H 8.763 8.763 8.343 0.420 RESID 904 (W): N 121.517 121.517 118.548 2.969 RESID 904 (W): HA 4.950 4.950 4.879 0.071 RESID 904 (W): C 175.223 175.223 174.823 0.400 RESID 904 (W): CA 57.179 57.179 56.445 0.734 RESID 904 (W): CB 31.286 31.286 32.759 -1.473 RESID 904 (W): H 8.141 8.141 7.684 0.457 RESID 905 (Y): N 121.365 121.365 116.896 4.469 RESID 905 (Y): HA 4.916 4.916 5.054 -0.138 RESID 905 (Y): C 173.702 173.702 172.524 1.178 RESID 905 (Y): CA 56.460 56.460 56.492 -0.032 RESID 905 (Y): CB 43.401 43.401 41.305 2.096 RESID 905 (Y): H 8.550 8.550 8.435 0.115 RESID 906 (E): N 117.356 117.356 121.276 -3.920 RESID 906 (E): HA 4.885 4.885 4.517 0.368 RESID 906 (E): C 176.159 176.159 175.104 1.055 RESID 906 (E): CA 54.795 54.795 53.988 0.807 RESID 906 (E): CB 32.590 32.590 33.243 -0.653 RESID 906 (E): H 8.707 8.707 8.349 0.358 RESID 907 (G): N 114.506 114.506 111.606 2.900 RESID 907 (G): C 169.408 169.408 171.849 -2.441 RESID 907 (G): CA 45.734 45.734 44.820 0.914 RESID 907 (G): H 9.334 9.334 8.196 1.138 RESID 908 (R): N 114.660 114.660 116.613 -1.953 RESID 908 (R): HA 5.377 5.377 5.311 0.066 RESID 908 (R): C 173.981 173.981 174.375 -0.394 RESID 908 (R): CA 54.277 54.277 54.564 -0.287 RESID 908 (R): CB 34.589 34.589 33.800 0.789 RESID 908 (R): H 8.694 8.694 8.177 0.517 RESID 909 (I): N 124.579 124.579 121.503 3.076 RESID 909 (I): HA 4.919 4.919 4.880 0.039 RESID 909 (I): C 175.024 175.024 174.576 0.448 RESID 909 (I): CA 56.699 56.699 58.299 -1.600 RESID 909 (I): CB 35.387 35.387 38.859 -3.472 RESID 909 (I): H 7.757 7.757 8.318 -0.561 RESID 910 (P): HA 4.629 4.629 4.235 0.394 RESID 910 (P): C 176.353 176.353 177.694 -1.341 RESID 910 (P): CA 52.798 52.798 64.185 -11.387 RESID 910 (P): CB 30.408 30.408 31.916 -1.508 RESID 911 (G): N 118.118 118.118 110.972 7.146 RESID 911 (G): C 173.987 173.987 174.425 -0.438 RESID 911 (G): CA 45.332 45.332 45.077 0.255 RESID 911 (G): H 7.869 7.869 8.635 -0.766 RESID 912 (T): N 109.041 109.041 112.514 -3.473 RESID 912 (T): HA 4.469 4.469 3.806 0.663 RESID 912 (T): C 174.144 174.144 174.000 0.144 RESID 912 (T): CA 60.194 60.194 62.785 -2.591 RESID 912 (T): CB 72.812 72.812 67.659 5.153 RESID 912 (T): H 7.743 7.743 8.037 -0.294 RESID 913 (S): N 126.292 126.292 116.425 9.867 RESID 913 (S): HA 4.671 4.671 4.205 0.466 RESID 913 (S): C 174.781 174.781 174.346 0.435 RESID 913 (S): CA 57.411 57.411 60.856 -3.445 RESID 913 (S): CB 63.258 63.258 63.828 -0.570 RESID 913 (S): H 7.896 7.896 8.039 -0.143 RESID 914 (R): N 124.284 124.284 118.807 5.477 RESID 914 (R): HA 4.253 4.253 4.688 -0.435 RESID 914 (R): C 174.712 174.712 174.098 0.614 RESID 914 (R): CA 56.960 56.960 55.129 1.831 RESID 914 (R): CB 30.694 30.694 32.881 -2.187 RESID 914 (R): H 8.631 8.631 8.131 0.500 RESID 915 (Q): N 124.297 124.297 121.666 2.631 RESID 915 (Q): HA 5.381 5.381 5.204 0.177 RESID 915 (Q): C 174.377 174.377 174.037 0.340 RESID 915 (Q): CA 55.566 55.566 54.937 0.629 RESID 915 (Q): CB 31.006 31.006 32.052 -1.046 RESID 915 (Q): H 8.054 8.054 8.653 -0.599 RESID 916 (G): N 112.028 112.028 111.152 0.876 RESID 916 (G): C 172.185 172.185 171.595 0.590 RESID 916 (G): CA 45.247 45.247 45.611 -0.364 RESID 916 (G): H 8.818 8.818 8.567 0.251 RESID 917 (I): N 113.634 113.634 116.057 -2.423 RESID 917 (I): HA 6.028 6.028 4.457 1.571 RESID 917 (I): C 176.584 176.584 173.798 2.786 RESID 917 (I): CA 59.979 59.979 58.398 1.581 RESID 917 (I): CB 41.225 41.225 40.661 0.564 RESID 917 (I): H 8.714 8.714 7.659 1.055 RESID 918 (F): N 115.806 115.806 117.214 -1.408 RESID 918 (F): C 170.959 170.959 172.585 -1.626 RESID 918 (F): CA 55.619 55.619 55.340 0.279 RESID 918 (F): CB 38.622 38.622 39.133 -0.511 RESID 918 (F): H 8.573 8.573 7.292 1.281 RESID 919 (P): HA 4.100 4.100 4.403 -0.303 RESID 919 (P): C 178.655 178.655 177.536 1.119 RESID 919 (P): CA 60.998 60.998 61.929 -0.931 RESID 919 (P): CB 31.210 31.210 31.913 -0.703 RESID 920 (I): N 123.677 123.677 122.723 0.954 RESID 920 (I): HA 3.691 3.691 3.781 -0.090 RESID 920 (I): C 176.798 176.798 178.037 -1.239 RESID 920 (I): CA 63.373 63.373 64.777 -1.404 RESID 920 (I): CB 38.851 38.851 37.554 1.296 RESID 920 (I): H 7.949 7.949 8.021 -0.072 RESID 921 (T): N 106.993 106.993 115.938 -8.945 RESID 921 (T): HA 4.294 4.294 4.157 0.137 RESID 921 (T): C 175.639 175.639 175.668 -0.029 RESID 921 (T): CA 62.983 62.983 66.182 -3.199 RESID 921 (T): CB 69.104 69.104 68.758 0.345 RESID 921 (T): H 7.500 7.500 8.043 -0.543 RESID 922 (Y): N 118.600 118.600 119.164 -0.564 RESID 922 (Y): HA 4.640 4.640 4.796 -0.156 RESID 922 (Y): C 175.481 175.481 174.940 0.541 RESID 922 (Y): CA 59.448 59.448 56.797 2.651 RESID 922 (Y): CB 38.600 38.600 38.459 0.141 RESID 922 (Y): H 7.836 7.836 7.988 -0.152 RESID 923 (V): N 109.058 109.058 111.999 -2.941 RESID 923 (V): HA 4.959 4.959 4.826 0.133 RESID 923 (V): C 172.905 172.905 174.206 -1.301 RESID 923 (V): CA 58.490 58.490 58.973 -0.483 RESID 923 (V): CB 35.287 35.287 35.461 -0.173 RESID 923 (V): H 7.701 7.701 7.538 0.163 RESID 924 (D): N 120.115 120.115 122.199 -2.084 RESID 924 (D): HA 4.934 4.934 4.939 -0.005 RESID 924 (D): C 175.863 175.863 175.091 0.772 RESID 924 (D): CA 52.934 52.934 52.130 0.804 RESID 924 (D): CB 42.263 42.263 43.009 -0.746 RESID 924 (D): H 8.658 8.658 8.676 -0.018 RESID 925 (V): N 125.090 125.090 119.909 5.181 RESID 925 (V): HA 3.679 3.679 4.448 -0.769 RESID 925 (V): C 175.620 175.620 174.787 0.833 RESID 925 (V): CA 64.215 64.215 60.814 3.401 RESID 925 (V): CB 31.721 31.721 32.741 -1.020 RESID 925 (V): H 8.911 8.911 8.390 0.521 RESID 926 (I): N 129.390 129.390 125.146 4.244 RESID 926 (I): HA 4.037 4.037 4.245 -0.208 RESID 926 (I): C 175.683 175.683 175.852 -0.169 RESID 926 (I): CA 61.578 61.578 61.597 -0.020 RESID 926 (I): CB 38.547 38.547 39.517 -0.970 RESID 926 (I): H 8.519 8.519 8.913 -0.394 RESID 927 (K): N 122.060 122.060 119.725 2.335 RESID 927 (K): HA 4.612 4.612 4.540 0.072 RESID 927 (K): C 175.204 175.204 174.942 0.262 RESID 927 (K): CA 55.597 55.597 55.105 0.492 RESID 927 (K): CB 35.633 35.633 35.165 0.468 RESID 927 (K): H 8.017 8.017 7.514 0.503 RESID 928 (R): N 126.441 126.441 124.516 1.925 RESID 928 (R): HA 4.427 4.427 4.428 -0.001 RESID 928 (R): C 173.959 173.959 175.636 -1.677 RESID 928 (R): CA 55.488 55.488 54.762 0.726 RESID 928 (R): CB 29.713 29.713 29.630 0.083 RESID 928 (R): H 8.729 8.729 8.670 0.059 RESID 929 (P): HA 4.513 4.513 4.278 0.235 RESID 929 (P): CA 62.718 62.718 63.750 -1.032 RESID 929 (P): CB 31.616 31.616 31.923 -0.307 N HA C CA CB H RESID 791 (S): 1.246 -0.054 -0.793 -2.064 0.321 0.010 RESID 792 (G): 0.576 ----- -0.280 -0.344 ----- 0.376 RESID 793 (S): 0.416 -0.260 2.345 0.767 -1.724 0.441 RESID 794 (E): 3.071 -0.513 0.083 1.263 -1.034 0.090 RESID 795 (M): 0.738 -0.020 -0.713 -1.332 -1.799 -0.397 RESID 796 (R): 2.067 0.041 -0.561 -0.418 1.483 0.022 RESID 797 (P): ----- 0.577 0.305 -0.693 0.488 ----- RESID 798 (A): -0.694 -0.327 -1.624 0.874 0.334 -0.007 RESID 799 (R): -2.121 0.391 1.411 -0.912 0.404 0.626 RESID 800 (A): -1.702 -0.218 1.148 0.802 -1.243 0.167 RESID 801 (K): 2.211 -0.376 -1.839 -0.467 0.237 0.673 RESID 802 (F): -4.547 0.047 -0.731 -2.878 0.919 -0.457 RESID 803 (D): -2.673 -0.348 0.598 0.954 0.298 -0.334 RESID 804 (F): 0.546 0.303 -0.508 -0.319 -0.658 0.082 RESID 805 (K): 0.923 -0.167 -0.504 -0.304 -1.291 0.068 RESID 806 (A): -0.513 -0.187 0.681 -0.917 1.125 -1.013 RESID 807 (Q): 0.454 0.150 0.659 -0.802 1.417 0.501 RESID 808 (T): 0.221 0.138 0.179 -0.295 0.213 0.068 RESID 809 (L): 1.650 0.130 0.857 -0.307 0.291 -0.042 RESID 810 (K): -0.651 0.222 0.338 -1.451 0.608 -0.285 RESID 811 (E): 1.527 0.410 -1.222 -0.144 1.818 -0.612 RESID 812 (L): 2.893 ----- -3.100 -0.695 2.471 1.359 RESID 813 (P): ----- -0.316 1.290 0.131 -0.616 ----- RESID 814 (L): -3.540 -0.094 1.092 -0.492 -0.296 -0.200 RESID 815 (Q): 1.659 -0.049 0.151 -0.555 -1.384 0.125 RESID 816 (K): -0.077 -0.694 -0.319 0.942 1.072 -0.149 RESID 817 (G): 1.514 ----- -0.404 -0.033 ----- -0.300 RESID 818 (D): 0.313 -0.339 -0.962 1.186 -0.362 0.183 RESID 819 (I): -3.607 0.150 -0.274 -0.524 -0.970 0.126 RESID 820 (V): 1.687 -0.334 -1.812 -0.691 0.483 -0.121 RESID 821 (Y): -3.063 0.226 0.203 0.042 1.555 -0.151 RESID 822 (I): -0.776 -0.292 0.545 -0.070 1.641 0.949 RESID 823 (Y): -1.295 0.460 0.324 -2.991 -1.678 0.728 RESID 824 (K): -3.299 -0.047 -0.149 0.024 0.528 0.203 RESID 825 (Q): 1.366 0.069 -0.223 0.728 -0.278 0.300 RESID 826 (I): -0.157 0.004 -1.351 -0.947 0.156 -0.496 RESID 827 (D): 3.088 -0.601 -1.070 -0.029 -2.949 -0.274 RESID 828 (Q): -5.920 -0.267 -0.031 -0.477 -0.100 -0.144 RESID 829 (N): -2.118 -0.127 2.566 1.200 1.883 0.298 RESID 830 (W): 2.038 -0.132 0.134 0.700 -0.182 0.400 RESID 831 (Y): 2.673 -0.164 0.840 0.265 0.646 -0.203 RESID 832 (E): -2.757 -0.246 0.843 0.099 -0.140 0.211 RESID 833 (G): 3.946 ----- -2.997 1.091 ----- 0.595 RESID 834 (E): -3.658 0.036 -0.236 -0.403 2.027 0.282 RESID 835 (H): -4.603 -0.361 -0.610 1.056 0.421 -0.669 RESID 836 (H): -0.855 0.140 0.000 -1.615 -0.434 -0.269 RESID 837 (G): -0.746 ----- -0.371 0.296 ----- -0.237 RESID 838 (R): 2.646 -0.270 -0.818 0.457 -1.391 -0.239 RESID 839 (V): -0.028 -0.407 2.322 0.231 -1.139 -0.242 RESID 840 (G): -0.844 ----- -0.236 0.684 ----- 0.652 RESID 841 (I): -2.728 1.177 3.153 1.138 -0.303 1.224 RESID 842 (F): -1.511 0.449 -0.856 -0.282 -3.275 0.167 RESID 843 (P): ----- -0.215 0.375 -0.358 -0.154 ----- RESID 844 (R): -3.412 -0.142 -0.093 -1.053 0.126 -0.369 RESID 845 (T): -6.460 -0.038 -0.074 -2.055 0.666 -0.208 RESID 846 (Y): -1.834 -0.195 0.502 -0.062 -1.125 -0.369 RESID 847 (I): -0.212 0.004 0.005 -0.497 -0.330 -0.145 RESID 848 (E): 0.817 -0.041 0.263 -0.465 -0.492 0.444 RESID 849 (L): -2.166 0.118 0.522 0.335 -0.660 0.009 RESID 850 (L): -1.350 0.516 0.221 -1.637 0.964 -0.613 RESID 852 (P): ----- 0.055 -0.014 -0.729 -0.355 ----- RESID 853 (A): -3.995 -0.175 0.174 0.739 1.252 -0.122 RESID 854 (E): 1.123 0.206 -1.556 -2.196 1.064 -0.036 RESID 855 (K): 3.772 0.046 -0.405 -0.743 0.580 0.132 RESID 856 (A): 4.738 0.234 0.731 -0.646 1.066 0.707 RESID 857 (Q): 4.058 ----- 0.145 -2.217 2.023 -0.069 RESID 858 (P): ----- -0.099 0.137 0.116 -0.145 ----- RESID 859 (K): -0.915 -0.221 -0.583 0.036 0.398 -0.015 RESID 860 (K): 0.847 -0.121 -0.736 -0.349 0.417 -0.256 RESID 861 (L): 2.080 0.010 0.116 -0.359 0.086 0.826 RESID 862 (T): 2.790 -0.007 -1.738 1.095 -0.763 0.075 RESID 863 (P): ----- -0.036 -1.627 -0.591 -0.065 ----- RESID 864 (V): 5.669 0.346 0.017 -1.520 2.272 -0.395 RESID 865 (Q): 4.312 0.038 -0.078 -0.423 0.420 0.415 RESID 866 (V): 5.411 -0.441 0.663 1.138 -1.069 -0.160 RESID 867 (L): 4.525 -0.290 -0.454 0.885 0.272 0.281 RESID 868 (E): 4.015 0.199 -0.379 -1.661 1.397 -0.075 RESID 869 (Y): 4.352 0.029 0.892 -0.421 -2.176 0.428 RESID 870 (G): -3.464 ----- 0.400 0.337 ----- 0.213 RESID 871 (E): 4.022 -0.232 -0.681 0.669 0.337 1.291 RESID 872 (A): 2.256 -0.269 -0.716 -0.662 1.423 0.092 RESID 873 (I): -1.616 -0.324 1.043 -0.397 -2.072 -0.332 RESID 874 (A): -0.521 -0.204 1.823 0.375 1.874 0.442 RESID 875 (K): 4.447 0.111 -1.702 -0.795 1.006 0.808 RESID 876 (F): -2.987 0.379 -0.738 -1.970 1.729 -0.035 RESID 877 (N): -4.692 0.219 0.247 -0.042 0.197 -0.036 RESID 878 (F): -3.478 0.009 0.054 -0.576 -0.082 -0.104 RESID 879 (N): 1.930 -0.009 -1.383 -0.335 0.108 -0.082 RESID 880 (G): 0.122 ----- -0.875 0.603 ----- 0.437 RESID 881 (D): -0.822 -0.210 0.098 0.651 1.499 0.501 RESID 882 (T): -2.641 -0.125 1.780 0.348 0.232 0.213 RESID 883 (Q): -0.427 -0.002 -0.553 -0.121 -0.200 0.136 RESID 884 (V): 0.495 0.245 0.500 -1.188 0.708 -0.583 RESID 885 (E): 2.413 0.182 -0.189 -0.470 0.650 0.024 RESID 886 (M): 4.238 -0.257 -2.669 -0.222 -0.368 0.269 RESID 887 (S): 1.825 -0.445 1.299 2.048 -0.302 -0.430 RESID 888 (F): -5.186 -0.486 1.240 0.426 -1.349 0.210 RESID 889 (R): 0.854 0.541 -2.184 -2.538 1.080 1.506 RESID 890 (K): -1.582 -0.950 0.948 1.105 2.163 -0.463 RESID 891 (G): 6.570 ----- 0.094 -0.391 ----- 0.482 RESID 892 (E): -2.120 -0.236 -1.621 3.354 -0.115 0.046 RESID 893 (R): 1.172 0.045 -1.120 -1.113 -0.167 -0.468 RESID 894 (I): -0.611 -0.564 0.648 0.141 1.204 -0.514 RESID 895 (T): 1.426 -0.467 0.292 1.281 -0.522 0.053 RESID 896 (L): -5.147 0.044 -2.031 ----- ----- 0.261 RESID 897 (L): -1.743 -0.358 -0.607 0.104 -0.717 0.392 RESID 898 (R): -6.950 -0.211 -0.209 0.242 -0.327 -0.212 RESID 899 (Q): 4.177 -0.429 -0.403 1.177 -1.838 0.641 RESID 900 (V): 1.911 -0.220 -1.219 -0.196 0.494 -0.130 RESID 901 (D): 0.947 -0.436 -0.455 -0.953 -1.401 0.303 RESID 902 (E): -3.802 -0.580 0.077 1.741 -1.380 0.307 RESID 903 (N): -2.147 0.034 2.545 1.198 3.016 0.420 RESID 904 (W): 2.969 0.071 0.400 0.734 -1.473 0.457 RESID 905 (Y): 4.469 -0.138 1.178 -0.032 2.096 0.115 RESID 906 (E): -3.920 0.368 1.055 0.807 -0.653 0.358 RESID 907 (G): 2.900 ----- -2.441 0.914 ----- 1.138 RESID 908 (R): -1.953 0.066 -0.394 -0.287 0.789 0.517 RESID 909 (I): 3.076 0.039 0.448 -1.600 -3.472 -0.561 RESID 910 (P): ----- 0.394 -1.341 -11.387 -1.508 ----- RESID 911 (G): 7.146 ----- -0.438 0.255 ----- -0.766 RESID 912 (T): -3.473 0.663 0.144 -2.591 5.153 -0.294 RESID 913 (S): 9.867 0.466 0.435 -3.445 -0.570 -0.143 RESID 914 (R): 5.477 -0.435 0.614 1.831 -2.187 0.500 RESID 915 (Q): 2.631 0.177 0.340 0.629 -1.046 -0.599 RESID 916 (G): 0.876 ----- 0.590 -0.364 ----- 0.251 RESID 917 (I): -2.423 1.571 2.786 1.581 0.564 1.055 RESID 918 (F): -1.408 ----- -1.626 0.279 -0.511 1.281 RESID 919 (P): ----- -0.303 1.119 -0.931 -0.703 ----- RESID 920 (I): 0.954 -0.090 -1.239 -1.404 1.296 -0.072 RESID 921 (T): -8.945 0.137 -0.029 -3.199 0.345 -0.543 RESID 922 (Y): -0.564 -0.156 0.541 2.651 0.141 -0.152 RESID 923 (V): -2.941 0.133 -1.301 -0.483 -0.173 0.163 RESID 924 (D): -2.084 -0.005 0.772 0.804 -0.746 -0.018 RESID 925 (V): 5.181 -0.769 0.833 3.401 -1.020 0.521 RESID 926 (I): 4.244 -0.208 -0.169 -0.020 -0.970 -0.394 RESID 927 (K): 2.335 0.072 0.262 0.492 0.468 0.503 RESID 928 (R): 1.925 -0.001 -1.677 0.726 0.083 0.059 RESID 929 (P): ----- 0.235 ----- -1.032 -0.307 ----- DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 129 Average Difference: -0.220 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 147 Average Difference: 0.047 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 137 Average Difference: 0.080 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 138 Average Difference: 0.216 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 127 Average Difference: -0.065 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 129 Average Difference: -0.105 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 790 (M): HA 4.396 4.396 4.739 -0.343 RESID 790 (M): CA 55.378 55.378 54.980 0.397 RESID 790 (M): CB 32.960 32.960 35.071 -2.111 RESID 791 (S): N 118.373 118.373 116.764 1.609 RESID 791 (S): HA 4.362 4.362 4.225 0.137 RESID 791 (S): C 175.043 175.043 174.669 0.374 RESID 791 (S): CA 58.532 58.532 58.457 0.075 RESID 791 (S): CB 63.749 63.749 62.702 1.047 RESID 791 (S): H 8.657 8.657 8.471 0.186 RESID 792 (G): N 111.254 111.254 109.756 1.498 RESID 792 (G): C 174.362 174.362 174.847 -0.485 RESID 792 (G): CA 45.539 45.539 46.677 -1.138 RESID 792 (G): H 8.560 8.560 9.191 -0.631 RESID 793 (S): N 115.369 115.369 113.099 2.270 RESID 793 (S): HA 4.409 4.409 4.476 -0.067 RESID 793 (S): C 174.396 174.396 174.616 -0.220 RESID 793 (S): CA 58.485 58.485 58.298 0.187 RESID 793 (S): CB 63.845 63.845 63.214 0.631 RESID 793 (S): H 8.102 8.102 7.720 0.382 RESID 794 (E): N 122.660 122.660 121.211 1.449 RESID 794 (E): HA 4.210 4.210 4.188 0.022 RESID 794 (E): C 175.970 175.970 176.528 -0.558 RESID 794 (E): CA 56.849 56.849 57.929 -1.080 RESID 794 (E): CB 30.261 30.261 29.684 0.577 RESID 794 (E): H 8.565 8.565 8.521 0.044 RESID 795 (M): N 119.544 119.544 117.625 1.919 RESID 795 (M): HA 4.653 4.653 4.674 -0.021 RESID 795 (M): C 175.590 175.590 175.787 -0.197 RESID 795 (M): CA 55.135 55.135 56.799 -1.664 RESID 795 (M): CB 32.378 32.378 33.016 -0.638 RESID 795 (M): H 8.156 8.156 7.739 0.417 RESID 796 (R): N 122.177 122.177 121.798 0.379 RESID 796 (R): HA 4.911 4.911 4.982 -0.071 RESID 796 (R): C 173.378 173.378 174.049 -0.671 RESID 796 (R): CA 52.935 52.935 52.666 0.269 RESID 796 (R): CB 32.172 32.172 33.385 -1.213 RESID 796 (R): H 8.358 8.358 8.322 0.036 RESID 797 (P): HA 4.696 4.696 4.488 0.208 RESID 797 (P): C 175.805 175.805 175.451 0.354 RESID 797 (P): CA 62.157 62.157 62.619 -0.462 RESID 797 (P): CB 32.377 32.377 31.567 0.810 RESID 798 (A): N 123.383 123.383 127.139 -3.756 RESID 798 (A): HA 4.699 4.699 5.273 -0.574 RESID 798 (A): C 173.534 173.534 175.549 -2.015 RESID 798 (A): CA 50.823 50.823 49.729 1.094 RESID 798 (A): CB 23.723 23.723 23.144 0.579 RESID 798 (A): H 8.820 8.820 9.200 -0.380 RESID 799 (R): N 118.968 118.968 121.702 -2.734 RESID 799 (R): HA 5.341 5.341 5.051 0.290 RESID 799 (R): C 176.215 176.215 175.031 1.184 RESID 799 (R): CA 53.122 53.122 54.129 -1.007 RESID 799 (R): CB 34.439 34.439 33.990 0.449 RESID 799 (R): H 8.803 8.803 8.834 -0.031 RESID 800 (A): N 128.073 128.073 131.062 -2.989 RESID 800 (A): HA 4.537 4.537 4.615 -0.078 RESID 800 (A): C 178.146 178.146 177.315 0.831 RESID 800 (A): CA 52.208 52.208 51.744 0.464 RESID 800 (A): CB 18.654 18.654 19.429 -0.775 RESID 800 (A): H 9.037 9.037 9.095 -0.058 RESID 801 (K): N 127.334 127.334 124.389 2.945 RESID 801 (K): HA 3.758 3.758 3.887 -0.129 RESID 801 (K): C 174.213 174.213 175.775 -1.562 RESID 801 (K): CA 57.344 57.344 58.281 -0.937 RESID 801 (K): CB 33.647 33.647 32.921 0.726 RESID 801 (K): H 9.291 9.291 8.079 1.212 RESID 802 (F): N 111.696 111.696 114.730 -3.034 RESID 802 (F): HA 4.741 4.741 4.697 0.044 RESID 802 (F): C 173.408 173.408 173.972 -0.564 RESID 802 (F): CA 53.369 53.369 56.563 -3.194 RESID 802 (F): CB 43.242 43.242 41.794 1.448 RESID 802 (F): H 7.069 7.069 7.399 -0.330 RESID 803 (D): N 117.498 117.498 120.962 -3.464 RESID 803 (D): HA 4.524 4.524 4.797 -0.273 RESID 803 (D): C 175.782 175.782 175.288 0.494 RESID 803 (D): CA 54.726 54.726 54.763 -0.036 RESID 803 (D): CB 41.154 41.154 41.774 -0.620 RESID 803 (D): H 8.339 8.339 8.559 -0.221 RESID 804 (F): N 123.264 123.264 126.180 -2.916 RESID 804 (F): HA 4.992 4.992 4.802 0.190 RESID 804 (F): C 173.750 173.750 173.498 0.252 RESID 804 (F): CA 56.221 56.221 57.000 -0.779 RESID 804 (F): CB 42.132 42.132 42.433 -0.301 RESID 804 (F): H 9.223 9.223 9.259 -0.036 RESID 805 (K): N 129.548 129.548 128.152 1.396 RESID 805 (K): HA 4.121 4.121 4.128 -0.007 RESID 805 (K): C 174.042 174.042 174.453 -0.411 RESID 805 (K): CA 54.368 54.368 55.236 -0.868 RESID 805 (K): CB 31.781 31.781 33.774 -1.993 RESID 805 (K): H 8.125 8.125 8.118 0.007 RESID 806 (A): N 127.231 127.231 126.071 1.160 RESID 806 (A): HA 3.882 3.882 4.021 -0.139 RESID 806 (A): C 178.066 178.066 177.596 0.470 RESID 806 (A): CA 51.598 51.598 52.389 -0.791 RESID 806 (A): CB 20.505 20.505 18.396 2.109 RESID 806 (A): H 7.291 7.291 8.202 -0.911 RESID 807 (Q): N 121.482 121.482 122.541 -1.059 RESID 807 (Q): HA 4.326 4.326 4.023 0.303 RESID 807 (Q): C 175.927 175.927 175.837 0.090 RESID 807 (Q): CA 56.206 56.206 57.742 -1.536 RESID 807 (Q): CB 30.942 30.942 29.233 1.709 RESID 807 (Q): H 9.375 9.375 8.977 0.398 RESID 808 (T): N 108.842 108.842 107.948 0.894 RESID 808 (T): HA 4.661 4.661 4.521 0.140 RESID 808 (T): C 175.262 175.262 175.205 0.057 RESID 808 (T): CA 59.313 59.313 59.568 -0.255 RESID 808 (T): CB 71.810 71.810 71.751 0.059 RESID 808 (T): H 7.472 7.472 7.533 -0.061 RESID 809 (L): N 119.518 119.518 119.268 0.250 RESID 809 (L): HA 4.200 4.200 4.044 0.156 RESID 809 (L): C 177.895 177.895 177.342 0.553 RESID 809 (L): CA 57.087 57.087 57.525 -0.438 RESID 809 (L): CB 41.901 41.901 41.476 0.425 RESID 809 (L): H 8.387 8.387 8.482 -0.095 RESID 810 (K): N 115.587 115.587 118.119 -2.532 RESID 810 (K): HA 4.230 4.230 4.044 0.186 RESID 810 (K): C 177.172 177.172 177.020 0.152 RESID 810 (K): CA 56.807 56.807 57.879 -1.072 RESID 810 (K): CB 33.059 33.059 32.721 0.338 RESID 810 (K): H 7.707 7.707 8.088 -0.381 RESID 811 (E): N 119.522 119.522 116.258 3.264 RESID 811 (E): HA 4.699 4.699 4.434 0.265 RESID 811 (E): C 174.240 174.240 176.163 -1.923 RESID 811 (E): CA 55.419 55.419 56.625 -1.206 RESID 811 (E): CB 32.354 32.354 30.762 1.592 RESID 811 (E): H 7.244 7.244 7.436 -0.192 RESID 812 (L): N 126.910 126.910 117.662 9.248 RESID 812 (L): C 172.269 172.269 174.257 -1.988 RESID 812 (L): CA 50.511 50.511 51.269 -0.758 RESID 812 (L): CB 45.092 45.092 42.540 2.552 RESID 812 (L): H 9.168 9.168 7.956 1.212 RESID 813 (P): HA 4.437 4.437 4.675 -0.238 RESID 813 (P): C 176.755 176.755 175.749 1.006 RESID 813 (P): CA 62.546 62.546 62.288 0.258 RESID 813 (P): CB 31.975 31.975 32.806 -0.831 RESID 814 (L): N 118.726 118.726 122.088 -3.362 RESID 814 (L): HA 4.646 4.646 4.653 -0.007 RESID 814 (L): C 176.452 176.452 175.270 1.182 RESID 814 (L): CA 53.391 53.391 54.203 -0.812 RESID 814 (L): CB 46.896 46.896 46.484 0.412 RESID 814 (L): H 8.532 8.532 8.965 -0.433 RESID 815 (Q): N 123.473 123.473 120.771 2.702 RESID 815 (Q): HA 4.751 4.751 4.869 -0.118 RESID 815 (Q): C 174.820 174.820 175.294 -0.474 RESID 815 (Q): CA 53.336 53.336 53.668 -0.332 RESID 815 (Q): CB 31.094 31.094 32.021 -0.927 RESID 815 (Q): H 8.938 8.938 8.516 0.422 RESID 816 (K): N 122.982 122.982 125.497 -2.515 RESID 816 (K): HA 3.115 3.115 3.771 -0.656 RESID 816 (K): C 177.030 177.030 177.647 -0.617 RESID 816 (K): CA 58.676 58.676 58.250 0.426 RESID 816 (K): CB 32.242 32.242 32.013 0.229 RESID 816 (K): H 8.888 8.888 8.946 -0.058 RESID 817 (G): N 115.370 115.370 115.246 0.124 RESID 817 (G): C 174.271 174.271 174.447 -0.176 RESID 817 (G): CA 44.661 44.661 44.506 0.155 RESID 817 (G): H 8.870 8.870 8.998 -0.128 RESID 818 (D): N 123.102 123.102 121.719 1.383 RESID 818 (D): HA 4.329 4.329 4.618 -0.289 RESID 818 (D): C 175.076 175.076 175.560 -0.484 RESID 818 (D): CA 55.595 55.595 54.533 1.062 RESID 818 (D): CB 41.538 41.538 42.016 -0.478 RESID 818 (D): H 8.468 8.468 8.320 0.148 RESID 819 (I): N 121.053 121.053 123.900 -2.847 RESID 819 (I): HA 4.820 4.820 4.864 -0.044 RESID 819 (I): C 175.630 175.630 175.832 -0.202 RESID 819 (I): CA 58.602 58.602 58.935 -0.333 RESID 819 (I): CB 36.541 36.541 37.653 -1.112 RESID 819 (I): H 8.286 8.286 8.135 0.151 RESID 820 (V): N 124.554 124.554 120.591 3.963 RESID 820 (V): HA 4.679 4.679 5.006 -0.327 RESID 820 (V): C 172.751 172.751 173.936 -1.185 RESID 820 (V): CA 57.861 57.861 59.099 -1.238 RESID 820 (V): CB 34.372 34.372 35.524 -1.152 RESID 820 (V): H 8.717 8.717 8.849 -0.132 RESID 821 (Y): N 120.296 120.296 121.328 -1.032 RESID 821 (Y): HA 4.803 4.803 5.492 -0.689 RESID 821 (Y): C 175.760 175.760 176.375 -0.615 RESID 821 (Y): CA 56.838 56.838 55.965 0.873 RESID 821 (Y): CB 40.132 40.132 40.056 0.076 RESID 821 (Y): H 8.360 8.360 8.445 -0.085 RESID 822 (I): N 123.440 123.440 126.194 -2.754 RESID 822 (I): HA 3.865 3.865 4.522 -0.657 RESID 822 (I): C 176.541 176.541 176.909 -0.368 RESID 822 (I): CA 62.327 62.327 59.878 2.449 RESID 822 (I): CB 39.429 39.429 35.553 3.876 RESID 822 (I): H 8.991 8.991 8.485 0.506 RESID 823 (Y): N 127.197 127.197 127.288 -0.091 RESID 823 (Y): HA 5.068 5.068 4.563 0.505 RESID 823 (Y): C 176.327 176.327 174.608 1.719 RESID 823 (Y): CA 56.331 56.331 57.666 -1.335 RESID 823 (Y): CB 38.285 38.285 39.361 -1.076 RESID 823 (Y): H 9.699 9.699 8.288 1.411 RESID 824 (K): N 113.691 113.691 119.093 -5.402 RESID 824 (K): HA 4.664 4.664 4.225 0.439 RESID 824 (K): C 174.044 174.044 173.828 0.216 RESID 824 (K): CA 55.301 55.301 55.270 0.031 RESID 824 (K): CB 35.104 35.104 34.431 0.673 RESID 824 (K): H 7.904 7.904 7.013 0.891 RESID 825 (Q): N 122.998 122.998 125.809 -2.811 RESID 825 (Q): HA 4.614 4.614 3.815 0.799 RESID 825 (Q): C 175.372 175.372 174.309 1.063 RESID 825 (Q): CA 55.970 55.970 55.590 0.380 RESID 825 (Q): CB 29.014 29.014 28.495 0.519 RESID 825 (Q): H 9.091 9.091 8.592 0.499 RESID 826 (I): N 126.911 126.911 126.838 0.073 RESID 826 (I): HA 3.950 3.950 4.016 -0.066 RESID 826 (I): C 175.447 175.447 176.497 -1.050 RESID 826 (I): CA 62.062 62.062 62.297 -0.235 RESID 826 (I): CB 38.179 38.179 38.539 -0.360 RESID 826 (I): H 8.356 8.356 8.163 0.193 RESID 827 (D): N 118.575 118.575 116.709 1.866 RESID 827 (D): HA 4.419 4.419 4.891 -0.472 RESID 827 (D): C 175.673 175.673 175.052 0.621 RESID 827 (D): CA 53.255 53.255 53.102 0.152 RESID 827 (D): CB 40.120 40.120 43.066 -2.946 RESID 827 (D): H 7.952 7.952 8.038 -0.086 RESID 828 (Q): N 113.633 113.633 117.455 -3.822 RESID 828 (Q): HA 3.872 3.872 4.182 -0.310 RESID 828 (Q): C 175.745 175.745 176.039 -0.294 RESID 828 (Q): CA 58.261 58.261 58.117 0.144 RESID 828 (Q): CB 28.498 28.498 28.685 -0.187 RESID 828 (Q): H 8.468 8.468 8.593 -0.125 RESID 829 (N): N 114.412 114.412 114.971 -0.559 RESID 829 (N): HA 4.742 4.742 4.721 0.021 RESID 829 (N): C 175.652 175.652 173.633 2.019 RESID 829 (N): CA 53.641 53.641 53.009 0.632 RESID 829 (N): CB 41.815 41.815 39.648 2.167 RESID 829 (N): H 8.799 8.799 8.476 0.323 RESID 830 (W): N 121.661 121.661 119.587 2.074 RESID 830 (W): HA 4.810 4.810 4.809 0.001 RESID 830 (W): C 175.077 175.077 174.662 0.415 RESID 830 (W): CA 57.290 57.290 56.870 0.420 RESID 830 (W): CB 32.570 32.570 32.547 0.023 RESID 830 (W): H 8.033 8.033 7.235 0.798 RESID 831 (Y): N 120.163 120.163 121.292 -1.129 RESID 831 (Y): HA 5.045 5.045 4.666 0.379 RESID 831 (Y): C 173.672 173.672 173.138 0.534 RESID 831 (Y): CA 56.372 56.372 56.656 -0.284 RESID 831 (Y): CB 42.726 42.726 43.488 -0.762 RESID 831 (Y): H 8.721 8.721 8.709 0.012 RESID 832 (E): N 117.935 117.935 120.191 -2.256 RESID 832 (E): HA 4.937 4.937 4.815 0.122 RESID 832 (E): C 176.121 176.121 174.484 1.637 RESID 832 (E): CA 54.404 54.404 54.255 0.149 RESID 832 (E): CB 33.955 33.955 33.784 0.171 RESID 832 (E): H 8.696 8.696 7.949 0.747 RESID 833 (G): N 115.171 115.171 111.676 3.495 RESID 833 (G): C 168.962 168.962 171.959 -2.997 RESID 833 (G): CA 46.623 46.623 45.347 1.276 RESID 833 (G): H 9.063 9.063 8.138 0.925 RESID 834 (E): N 117.849 117.849 121.206 -3.357 RESID 834 (E): HA 5.689 5.689 5.692 -0.003 RESID 834 (E): C 175.077 175.077 175.321 -0.244 RESID 834 (E): CA 53.966 53.966 54.387 -0.421 RESID 834 (E): CB 35.044 35.044 33.272 1.772 RESID 834 (E): H 8.708 8.708 8.788 -0.080 RESID 835 (H): N 120.973 120.973 125.215 -4.242 RESID 835 (H): HA 4.834 4.834 5.233 -0.399 RESID 835 (H): C 174.509 174.509 174.945 -0.436 RESID 835 (H): CA 56.249 56.249 55.245 1.004 RESID 835 (H): CB 33.211 33.211 32.986 0.225 RESID 835 (H): H 8.799 8.799 9.559 -0.760 RESID 836 (H): N 125.728 125.728 125.506 0.222 RESID 836 (H): HA 4.166 4.166 4.146 0.020 RESID 836 (H): C 175.012 175.012 174.819 0.193 RESID 836 (H): CA 55.689 55.689 56.191 -0.502 RESID 836 (H): CB 27.994 27.994 28.505 -0.511 RESID 836 (H): H 9.163 9.163 9.109 0.054 RESID 837 (G): N 104.909 104.909 103.657 1.252 RESID 837 (G): C 173.235 173.235 174.182 -0.947 RESID 837 (G): CA 45.654 45.654 44.979 0.675 RESID 837 (G): H 9.070 9.070 8.417 0.653 RESID 838 (R): N 122.925 122.925 120.709 2.216 RESID 838 (R): HA 4.593 4.593 4.764 -0.171 RESID 838 (R): C 173.682 173.682 174.597 -0.915 RESID 838 (R): CA 54.881 54.881 54.564 0.317 RESID 838 (R): CB 32.058 32.058 33.295 -1.237 RESID 838 (R): H 7.814 7.814 8.146 -0.332 RESID 839 (V): N 123.572 123.572 120.696 2.876 RESID 839 (V): HA 5.134 5.134 5.259 -0.125 RESID 839 (V): C 177.296 177.296 175.180 2.116 RESID 839 (V): CA 60.200 60.200 61.291 -1.091 RESID 839 (V): CB 33.994 33.994 35.297 -1.303 RESID 839 (V): H 8.360 8.360 8.676 -0.316 RESID 840 (G): N 114.006 114.006 113.959 0.047 RESID 840 (G): C 171.246 171.246 171.812 -0.566 RESID 840 (G): CA 45.896 45.896 45.022 0.874 RESID 840 (G): H 8.951 8.951 8.205 0.746 RESID 841 (I): N 112.496 112.496 115.749 -3.253 RESID 841 (I): HA 5.881 5.881 5.132 0.749 RESID 841 (I): C 176.120 176.120 174.075 2.045 RESID 841 (I): CA 59.367 59.367 58.712 0.655 RESID 841 (I): CB 40.917 40.917 42.167 -1.250 RESID 841 (I): H 8.434 8.434 7.928 0.506 RESID 842 (F): N 116.289 116.289 116.650 -0.361 RESID 842 (F): HA 4.971 4.971 5.186 -0.215 RESID 842 (F): C 171.777 171.777 172.822 -1.045 RESID 842 (F): CA 54.265 54.265 55.203 -0.938 RESID 842 (F): CB 37.515 37.515 40.062 -2.547 RESID 842 (F): H 8.408 8.408 8.145 0.263 RESID 843 (P): HA 3.934 3.934 4.284 -0.350 RESID 843 (P): C 178.228 178.228 177.865 0.363 RESID 843 (P): CA 61.613 61.613 62.663 -1.050 RESID 843 (P): CB 31.395 31.395 31.355 0.040 RESID 844 (R): N 122.291 122.291 126.088 -3.797 RESID 844 (R): HA 3.944 3.944 3.858 0.086 RESID 844 (R): C 178.171 178.171 177.969 0.202 RESID 844 (R): CA 58.618 58.618 59.304 -0.686 RESID 844 (R): CB 30.297 30.297 28.997 1.300 RESID 844 (R): H 7.906 7.906 8.018 -0.112 RESID 845 (T): N 105.068 105.068 110.262 -5.194 RESID 845 (T): HA 4.159 4.159 4.104 0.055 RESID 845 (T): C 175.363 175.363 175.122 0.241 RESID 845 (T): CA 63.035 63.035 64.490 -1.455 RESID 845 (T): CB 69.022 69.022 68.531 0.491 RESID 845 (T): H 7.907 7.907 7.900 0.007 RESID 846 (Y): N 118.977 118.977 120.825 -1.848 RESID 846 (Y): HA 4.535 4.535 4.630 -0.095 RESID 846 (Y): C 174.917 174.917 174.441 0.476 RESID 846 (Y): CA 58.751 58.751 58.928 -0.177 RESID 846 (Y): CB 38.055 38.055 39.277 -1.222 RESID 846 (Y): H 7.611 7.611 8.072 -0.461 RESID 847 (I): N 113.230 113.230 112.764 0.466 RESID 847 (I): HA 5.099 5.099 4.997 0.102 RESID 847 (I): C 174.141 174.141 174.212 -0.071 RESID 847 (I): CA 57.454 57.454 58.361 -0.907 RESID 847 (I): CB 42.191 42.191 42.666 -0.475 RESID 847 (I): H 7.390 7.390 7.369 0.021 RESID 848 (E): N 121.909 121.909 121.290 0.619 RESID 848 (E): HA 4.548 4.548 4.621 -0.073 RESID 848 (E): C 175.193 175.193 174.690 0.503 RESID 848 (E): CA 53.664 53.664 54.431 -0.767 RESID 848 (E): CB 32.624 32.624 33.719 -1.095 RESID 848 (E): H 8.786 8.786 8.363 0.423 RESID 849 (L): N 126.431 126.431 128.545 -2.114 RESID 849 (L): HA 4.091 4.091 4.327 -0.236 RESID 849 (L): C 177.019 177.019 176.442 0.577 RESID 849 (L): CA 55.667 55.667 55.102 0.565 RESID 849 (L): CB 41.542 41.542 42.458 -0.916 RESID 849 (L): H 8.730 8.730 8.637 0.093 RESID 850 (L): N 123.942 123.942 126.796 -2.854 RESID 850 (L): HA 4.562 4.562 4.123 0.439 RESID 850 (L): C 174.453 174.453 174.117 0.336 RESID 850 (L): CA 52.805 52.805 54.556 -1.751 RESID 850 (L): CB 40.963 40.963 40.894 0.069 RESID 850 (L): H 7.846 7.846 8.651 -0.805 RESID 852 (P): HA 4.329 4.329 4.320 0.009 RESID 852 (P): C 176.580 176.580 176.633 -0.053 RESID 852 (P): CA 62.903 62.903 62.958 -0.055 RESID 852 (P): CB 31.765 31.765 32.408 -0.643 RESID 853 (A): N 124.102 124.102 125.660 -1.558 RESID 853 (A): HA 4.240 4.240 4.228 0.012 RESID 853 (A): C 177.767 177.767 178.129 -0.362 RESID 853 (A): CA 52.258 52.258 51.962 0.296 RESID 853 (A): CB 19.516 19.516 19.770 -0.254 RESID 853 (A): H 8.354 8.354 8.157 0.197 RESID 854 (E): N 120.540 120.540 124.177 -3.637 RESID 854 (E): HA 4.203 4.203 4.238 -0.035 RESID 854 (E): C 176.402 176.402 176.659 -0.257 RESID 854 (E): CA 56.380 56.380 56.570 -0.190 RESID 854 (E): CB 30.432 30.432 28.540 1.892 RESID 854 (E): H 8.348 8.348 8.751 -0.403 RESID 855 (K): N 122.717 122.717 121.018 1.699 RESID 855 (K): HA 4.215 4.215 4.308 -0.093 RESID 855 (K): C 176.078 176.078 175.702 0.376 RESID 855 (K): CA 56.018 56.018 55.835 0.183 RESID 855 (K): CB 33.187 33.187 32.840 0.347 RESID 855 (K): H 8.305 8.305 7.915 0.390 RESID 856 (A): N 125.584 125.584 122.237 3.347 RESID 856 (A): HA 4.241 4.241 4.447 -0.206 RESID 856 (A): C 177.276 177.276 176.934 0.342 RESID 856 (A): CA 52.046 52.046 51.467 0.579 RESID 856 (A): CB 19.294 19.294 19.596 -0.302 RESID 856 (A): H 8.219 8.219 7.645 0.574 RESID 857 (Q): N 121.223 121.223 119.635 1.588 RESID 857 (Q): C 173.964 173.964 173.746 0.218 RESID 857 (Q): CA 53.490 53.490 55.389 -1.899 RESID 857 (Q): CB 29.040 29.040 26.695 2.345 RESID 857 (Q): H 8.333 8.333 8.624 -0.291 RESID 858 (P): HA 4.338 4.338 4.322 0.016 RESID 858 (P): C 176.696 176.696 177.207 -0.511 RESID 858 (P): CA 62.910 62.910 63.176 -0.266 RESID 858 (P): CB 32.075 32.075 32.239 -0.163 RESID 859 (K): N 121.891 121.891 125.085 -3.194 RESID 859 (K): HA 4.190 4.190 4.194 -0.004 RESID 859 (K): C 176.382 176.382 176.829 -0.447 RESID 859 (K): CA 56.130 56.130 56.943 -0.813 RESID 859 (K): CB 33.070 33.070 32.729 0.341 RESID 859 (K): H 8.355 8.355 8.532 -0.177 RESID 860 (K): N 123.002 123.002 120.592 2.410 RESID 860 (K): HA 4.245 4.245 4.386 -0.141 RESID 860 (K): C 176.131 176.131 176.187 -0.056 RESID 860 (K): CA 55.852 55.852 56.170 -0.318 RESID 860 (K): CB 33.148 33.148 32.664 0.484 RESID 860 (K): H 8.267 8.267 8.470 -0.203 RESID 861 (L): N 124.576 124.576 122.947 1.629 RESID 861 (L): HA 4.356 4.356 4.250 0.106 RESID 861 (L): C 177.069 177.069 177.493 -0.424 RESID 861 (L): CA 54.795 54.795 54.938 -0.143 RESID 861 (L): CB 42.350 42.350 42.008 0.342 RESID 861 (L): H 8.316 8.316 7.589 0.727 RESID 862 (T): N 117.878 117.878 116.597 1.281 RESID 862 (T): HA 4.729 4.729 4.459 0.270 RESID 862 (T): C 172.639 172.639 173.546 -0.907 RESID 862 (T): CA 59.644 59.644 60.187 -0.543 RESID 862 (T): CB 69.476 69.476 68.707 0.769 RESID 862 (T): H 8.162 8.162 8.075 0.087 RESID 863 (P): HA 4.368 4.368 4.454 -0.086 RESID 863 (P): C 176.753 176.753 177.973 -1.220 RESID 863 (P): CA 63.192 63.192 62.992 0.200 RESID 863 (P): CB 32.058 32.058 32.322 -0.264 RESID 864 (V): N 120.359 120.359 122.687 -2.328 RESID 864 (V): HA 3.985 3.985 3.679 0.306 RESID 864 (V): C 175.964 175.964 176.930 -0.966 RESID 864 (V): CA 62.342 62.342 64.402 -2.060 RESID 864 (V): CB 32.521 32.521 32.043 0.478 RESID 864 (V): H 8.102 8.102 8.294 -0.192 RESID 865 (Q): N 124.642 124.642 120.582 4.060 RESID 865 (Q): HA 4.286 4.286 4.111 0.175 RESID 865 (Q): C 175.443 175.443 175.822 -0.379 RESID 865 (Q): CA 55.595 55.595 56.786 -1.191 RESID 865 (Q): CB 29.739 29.739 28.175 1.564 RESID 865 (Q): H 8.333 8.333 8.388 -0.055 RESID 866 (V): N 123.436 123.436 124.967 -1.531 RESID 866 (V): HA 3.969 3.969 3.654 0.315 RESID 866 (V): C 175.685 175.685 177.669 -1.984 RESID 866 (V): CA 62.398 62.398 65.497 -3.099 RESID 866 (V): CB 32.832 32.832 31.919 0.913 RESID 866 (V): H 8.189 8.189 8.384 -0.195 RESID 867 (L): N 127.515 127.515 119.505 8.010 RESID 867 (L): HA 4.262 4.262 4.010 0.252 RESID 867 (L): C 177.037 177.037 176.779 0.258 RESID 867 (L): CA 55.688 55.688 55.381 0.307 RESID 867 (L): CB 42.552 42.552 41.913 0.638 RESID 867 (L): H 8.679 8.679 7.820 0.859 RESID 868 (E): N 120.794 120.794 114.301 6.493 RESID 868 (E): HA 4.219 4.219 3.927 0.292 RESID 868 (E): C 175.353 175.353 175.194 0.159 RESID 868 (E): CA 55.753 55.753 56.465 -0.712 RESID 868 (E): CB 31.419 31.419 29.638 1.781 RESID 868 (E): H 8.272 8.272 8.003 0.269 RESID 869 (Y): N 121.165 121.165 123.336 -2.171 RESID 869 (Y): HA 4.700 4.700 4.431 0.269 RESID 869 (Y): C 176.824 176.824 176.721 0.103 RESID 869 (Y): CA 56.809 56.809 58.983 -2.174 RESID 869 (Y): CB 38.650 38.650 39.046 -0.396 RESID 869 (Y): H 8.003 8.003 8.620 -0.617 RESID 870 (G): N 104.958 104.958 110.064 -5.106 RESID 870 (G): C 173.846 173.846 173.159 0.687 RESID 870 (G): CA 44.219 44.219 44.637 -0.418 RESID 870 (G): H 8.590 8.590 8.583 0.007 RESID 871 (E): N 122.341 122.341 121.425 0.916 RESID 871 (E): HA 5.222 5.222 5.174 0.048 RESID 871 (E): C 173.827 173.827 174.498 -0.671 RESID 871 (E): CA 55.859 55.859 54.905 0.954 RESID 871 (E): CB 34.934 34.934 33.410 1.524 RESID 871 (E): H 9.246 9.246 7.996 1.250 RESID 872 (A): N 126.709 126.709 125.456 1.253 RESID 872 (A): HA 5.104 5.104 5.272 -0.168 RESID 872 (A): C 174.022 174.022 174.993 -0.971 RESID 872 (A): CA 50.135 50.135 50.714 -0.579 RESID 872 (A): CB 24.498 24.498 22.696 1.802 RESID 872 (A): H 9.266 9.266 8.703 0.563 RESID 873 (I): N 118.554 118.554 120.845 -2.291 RESID 873 (I): HA 4.614 4.614 4.771 -0.157 RESID 873 (I): C 176.132 176.132 175.004 1.128 RESID 873 (I): CA 58.788 58.788 58.505 0.283 RESID 873 (I): CB 40.630 40.630 41.365 -0.735 RESID 873 (I): H 8.522 8.522 8.400 0.122 RESID 874 (A): N 129.739 129.739 131.031 -1.292 RESID 874 (A): HA 4.037 4.037 3.748 0.289 RESID 874 (A): C 178.259 178.259 177.332 0.927 RESID 874 (A): CA 53.337 53.337 52.100 1.237 RESID 874 (A): CB 21.278 21.278 19.285 1.994 RESID 874 (A): H 8.608 8.608 8.317 0.291 RESID 875 (K): N 127.308 127.308 124.410 2.898 RESID 875 (K): HA 4.024 4.024 3.923 0.101 RESID 875 (K): C 174.098 174.098 175.733 -1.635 RESID 875 (K): CA 57.099 57.099 57.899 -0.800 RESID 875 (K): CB 33.984 33.984 32.953 1.031 RESID 875 (K): H 9.298 9.298 8.312 0.986 RESID 876 (F): N 113.423 113.423 116.128 -2.705 RESID 876 (F): HA 4.911 4.911 4.748 0.163 RESID 876 (F): C 174.050 174.050 173.934 0.116 RESID 876 (F): CA 53.845 53.845 55.885 -2.040 RESID 876 (F): CB 43.742 43.742 42.311 1.431 RESID 876 (F): H 7.328 7.328 7.502 -0.174 RESID 877 (N): N 116.437 116.437 120.026 -3.589 RESID 877 (N): HA 4.789 4.789 4.663 0.126 RESID 877 (N): C 174.454 174.454 174.236 0.218 RESID 877 (N): CA 53.535 53.535 53.734 -0.199 RESID 877 (N): CB 38.207 38.207 38.286 -0.079 RESID 877 (N): H 8.666 8.666 8.664 0.002 RESID 878 (F): N 123.179 123.179 126.756 -3.577 RESID 878 (F): HA 4.665 4.665 4.575 0.090 RESID 878 (F): C 173.027 173.027 173.347 -0.320 RESID 878 (F): CA 56.104 56.104 56.836 -0.732 RESID 878 (F): CB 42.086 42.086 41.778 0.308 RESID 878 (F): H 8.433 8.433 8.183 0.250 RESID 879 (N): N 127.113 127.113 125.284 1.829 RESID 879 (N): HA 4.562 4.562 4.612 -0.050 RESID 879 (N): C 173.174 173.174 174.294 -1.120 RESID 879 (N): CA 50.930 50.930 50.959 -0.029 RESID 879 (N): CB 39.387 39.387 39.063 0.324 RESID 879 (N): H 8.000 8.000 8.142 -0.142 RESID 880 (G): N 110.949 110.949 110.186 0.763 RESID 880 (G): C 173.383 173.383 174.468 -1.085 RESID 880 (G): CA 45.658 45.658 44.898 0.760 RESID 880 (G): H 7.997 7.997 8.178 -0.181 RESID 881 (D): N 122.408 122.408 120.685 1.723 RESID 881 (D): HA 4.633 4.633 4.776 -0.143 RESID 881 (D): C 176.286 176.286 176.532 -0.246 RESID 881 (D): CA 55.196 55.196 54.604 0.592 RESID 881 (D): CB 43.140 43.140 41.511 1.629 RESID 881 (D): H 8.796 8.796 8.542 0.254 RESID 882 (T): N 108.354 108.354 109.701 -1.347 RESID 882 (T): HA 4.583 4.583 4.672 -0.089 RESID 882 (T): C 175.948 175.948 174.474 1.474 RESID 882 (T): CA 60.352 60.352 59.400 0.952 RESID 882 (T): CB 71.649 71.649 71.861 -0.212 RESID 882 (T): H 7.541 7.541 7.093 0.448 RESID 883 (Q): N 118.622 118.622 119.676 -1.054 RESID 883 (Q): HA 4.152 4.152 4.109 0.043 RESID 883 (Q): C 176.478 176.478 177.372 -0.894 RESID 883 (Q): CA 58.196 58.196 58.441 -0.245 RESID 883 (Q): CB 28.669 28.669 28.112 0.557 RESID 883 (Q): H 8.710 8.710 8.721 -0.011 RESID 884 (V): N 111.473 111.473 116.100 -4.627 RESID 884 (V): HA 4.207 4.207 3.782 0.425 RESID 884 (V): C 176.430 176.430 176.398 0.032 RESID 884 (V): CA 62.293 62.293 65.023 -2.730 RESID 884 (V): CB 31.924 31.924 31.777 0.147 RESID 884 (V): H 7.260 7.260 7.967 -0.707 RESID 885 (E): N 121.794 121.794 118.279 3.515 RESID 885 (E): HA 4.908 4.908 4.798 0.110 RESID 885 (E): C 175.369 175.369 175.974 -0.605 RESID 885 (E): CA 55.310 55.310 55.305 0.005 RESID 885 (E): CB 31.789 31.789 29.667 2.122 RESID 885 (E): H 7.455 7.455 7.607 -0.152 RESID 886 (M): N 125.473 125.473 125.806 -0.333 RESID 886 (M): HA 4.534 4.534 4.268 0.266 RESID 886 (M): C 172.841 172.841 174.475 -1.634 RESID 886 (M): CA 54.129 54.129 55.515 -1.386 RESID 886 (M): CB 35.157 35.157 34.028 1.129 RESID 886 (M): H 8.996 8.996 8.653 0.343 RESID 887 (S): N 118.425 118.425 117.472 0.953 RESID 887 (S): HA 4.402 4.402 4.418 -0.016 RESID 887 (S): C 174.667 174.667 172.601 2.066 RESID 887 (S): CA 58.612 58.612 56.907 1.705 RESID 887 (S): CB 64.186 64.186 65.150 -0.964 RESID 887 (S): H 7.888 7.888 7.981 -0.093 RESID 888 (F): N 116.363 116.363 117.374 -1.011 RESID 888 (F): HA 4.514 4.514 4.841 -0.327 RESID 888 (F): C 174.756 174.756 173.967 0.789 RESID 888 (F): CA 56.536 56.536 56.658 -0.122 RESID 888 (F): CB 39.802 39.802 40.435 -0.633 RESID 888 (F): H 8.780 8.780 8.788 -0.008 RESID 889 (R): N 121.944 121.944 119.342 2.602 RESID 889 (R): HA 4.972 4.972 4.700 0.272 RESID 889 (R): C 175.318 175.318 175.618 -0.300 RESID 889 (R): CA 53.298 53.298 54.112 -0.814 RESID 889 (R): CB 32.886 32.886 32.410 0.476 RESID 889 (R): H 10.187 10.187 8.719 1.468 RESID 890 (K): N 119.991 119.991 120.975 -0.984 RESID 890 (K): HA 3.248 3.248 3.890 -0.642 RESID 890 (K): C 176.504 176.504 177.704 -1.200 RESID 890 (K): CA 58.396 58.396 58.509 -0.113 RESID 890 (K): CB 32.829 32.829 32.410 0.419 RESID 890 (K): H 8.360 8.360 8.503 -0.143 RESID 891 (G): N 113.950 113.950 114.916 -0.966 RESID 891 (G): C 174.298 174.298 174.325 -0.027 RESID 891 (G): CA 44.668 44.668 44.895 -0.228 RESID 891 (G): H 8.673 8.673 8.710 -0.037 RESID 892 (E): N 119.511 119.511 121.255 -1.744 RESID 892 (E): HA 4.116 4.116 4.340 -0.224 RESID 892 (E): C 174.618 174.618 176.279 -1.661 RESID 892 (E): CA 59.515 59.515 55.954 3.561 RESID 892 (E): CB 30.581 30.581 30.416 0.165 RESID 892 (E): H 7.856 7.856 7.729 0.127 RESID 893 (R): N 122.979 122.979 121.886 1.093 RESID 893 (R): HA 4.597 4.597 4.836 -0.239 RESID 893 (R): C 174.836 174.836 176.197 -1.361 RESID 893 (R): CA 55.528 55.528 56.359 -0.831 RESID 893 (R): CB 31.040 31.040 31.349 -0.308 RESID 893 (R): H 8.120 8.120 8.579 -0.459 RESID 894 (I): N 122.659 122.659 123.454 -0.795 RESID 894 (I): HA 4.063 4.063 4.385 -0.322 RESID 894 (I): C 175.789 175.789 174.365 1.424 RESID 894 (I): CA 60.266 60.266 60.259 0.007 RESID 894 (I): CB 43.427 43.427 42.553 0.873 RESID 894 (I): H 8.586 8.586 8.954 -0.368 RESID 895 (T): N 124.709 124.709 121.742 2.967 RESID 895 (T): HA 4.441 4.441 4.947 -0.506 RESID 895 (T): C 174.124 174.124 174.283 -0.159 RESID 895 (T): CA 62.837 62.837 61.465 1.372 RESID 895 (T): CB 69.246 69.246 70.044 -0.798 RESID 895 (T): H 9.078 9.078 8.676 0.402 RESID 896 (L): N 122.648 122.648 127.891 -5.243 RESID 896 (L): HA 4.389 4.389 4.426 -0.037 RESID 896 (L): C 174.836 174.836 176.177 -1.341 RESID 896 (L): H 8.583 8.583 8.193 0.390 RESID 897 (L): N 124.502 124.502 125.164 -0.662 RESID 897 (L): HA 4.332 4.332 4.669 -0.337 RESID 897 (L): C 176.645 176.645 177.324 -0.679 RESID 897 (L): CA 56.226 56.226 55.787 0.439 RESID 897 (L): CB 42.331 42.331 43.619 -1.288 RESID 897 (L): H 8.984 8.984 8.763 0.221 RESID 898 (R): N 108.422 108.422 117.457 -9.035 RESID 898 (R): HA 4.442 4.442 4.596 -0.154 RESID 898 (R): C 173.645 173.645 174.053 -0.408 RESID 898 (R): CA 55.241 55.241 55.279 -0.037 RESID 898 (R): CB 31.609 31.609 33.947 -2.338 RESID 898 (R): H 7.413 7.413 7.646 -0.233 RESID 899 (Q): N 124.503 124.503 123.156 1.347 RESID 899 (Q): HA 4.192 4.192 4.541 -0.349 RESID 899 (Q): C 175.142 175.142 175.553 -0.411 RESID 899 (Q): CA 56.296 56.296 55.677 0.619 RESID 899 (Q): CB 28.489 28.489 29.818 -1.329 RESID 899 (Q): H 9.301 9.301 8.786 0.515 RESID 900 (V): N 129.109 129.109 127.531 1.578 RESID 900 (V): HA 3.666 3.666 3.821 -0.155 RESID 900 (V): C 175.298 175.298 176.533 -1.235 RESID 900 (V): CA 64.773 64.773 64.888 -0.115 RESID 900 (V): CB 32.821 32.821 32.181 0.640 RESID 900 (V): H 8.475 8.475 8.628 -0.153 RESID 901 (D): N 118.573 118.573 117.447 1.126 RESID 901 (D): HA 4.396 4.396 4.911 -0.515 RESID 901 (D): C 175.386 175.386 175.967 -0.581 RESID 901 (D): CA 53.300 53.300 54.575 -1.275 RESID 901 (D): CB 40.163 40.163 42.231 -2.068 RESID 901 (D): H 8.038 8.038 7.743 0.295 RESID 902 (E): N 114.492 114.492 117.963 -3.471 RESID 902 (E): HA 3.832 3.832 4.500 -0.668 RESID 902 (E): C 175.973 175.973 176.054 -0.081 RESID 902 (E): CA 59.095 59.095 57.123 1.972 RESID 902 (E): CB 29.507 29.507 31.642 -2.135 RESID 902 (E): H 8.784 8.784 8.330 0.454 RESID 903 (N): N 113.835 113.835 117.155 -3.320 RESID 903 (N): HA 4.864 4.864 4.871 -0.007 RESID 903 (N): C 175.238 175.238 173.236 2.002 RESID 903 (N): CA 53.800 53.800 52.681 1.119 RESID 903 (N): CB 42.210 42.210 39.034 3.176 RESID 903 (N): H 8.763 8.763 8.548 0.215 RESID 904 (W): N 121.517 121.517 119.137 2.380 RESID 904 (W): HA 4.950 4.950 5.112 -0.162 RESID 904 (W): C 175.223 175.223 175.182 0.041 RESID 904 (W): CA 57.179 57.179 56.471 0.708 RESID 904 (W): CB 31.286 31.286 32.878 -1.592 RESID 904 (W): H 8.141 8.141 7.707 0.434 RESID 905 (Y): N 121.365 121.365 116.222 5.143 RESID 905 (Y): HA 4.916 4.916 5.248 -0.332 RESID 905 (Y): C 173.702 173.702 172.799 0.903 RESID 905 (Y): CA 56.460 56.460 56.262 0.198 RESID 905 (Y): CB 43.401 43.401 41.481 1.920 RESID 905 (Y): H 8.550 8.550 8.589 -0.039 RESID 906 (E): N 117.356 117.356 121.313 -3.957 RESID 906 (E): HA 4.885 4.885 4.552 0.333 RESID 906 (E): C 176.159 176.159 175.245 0.914 RESID 906 (E): CA 54.795 54.795 54.233 0.562 RESID 906 (E): CB 32.590 32.590 33.118 -0.528 RESID 906 (E): H 8.707 8.707 9.061 -0.354 RESID 907 (G): N 114.506 114.506 111.784 2.722 RESID 907 (G): C 169.408 169.408 171.858 -2.450 RESID 907 (G): CA 45.734 45.734 45.044 0.690 RESID 907 (G): H 9.334 9.334 8.794 0.540 RESID 908 (R): N 114.660 114.660 116.753 -2.093 RESID 908 (R): HA 5.377 5.377 5.338 0.039 RESID 908 (R): C 173.981 173.981 174.722 -0.741 RESID 908 (R): CA 54.277 54.277 54.530 -0.253 RESID 908 (R): CB 34.589 34.589 34.085 0.504 RESID 908 (R): H 8.694 8.694 8.653 0.041 RESID 909 (I): N 124.579 124.579 121.970 2.609 RESID 909 (I): HA 4.919 4.919 4.613 0.306 RESID 909 (I): C 175.024 175.024 174.830 0.194 RESID 909 (I): CA 56.699 56.699 57.359 -0.660 RESID 909 (I): CB 35.387 35.387 37.320 -1.933 RESID 909 (I): H 7.757 7.757 8.325 -0.568 RESID 910 (P): HA 4.629 4.629 4.223 0.406 RESID 910 (P): C 176.353 176.353 177.574 -1.221 RESID 910 (P): CA 52.798 52.798 64.224 -11.425 RESID 910 (P): CB 30.408 30.408 32.015 -1.607 RESID 911 (G): N 118.118 118.118 111.063 7.055 RESID 911 (G): C 173.987 173.987 174.298 -0.311 RESID 911 (G): CA 45.332 45.332 45.479 -0.147 RESID 911 (G): H 7.869 7.869 8.573 -0.704 RESID 912 (T): N 109.041 109.041 111.583 -2.542 RESID 912 (T): HA 4.469 4.469 3.921 0.548 RESID 912 (T): C 174.144 174.144 175.064 -0.920 RESID 912 (T): CA 60.194 60.194 63.312 -3.118 RESID 912 (T): CB 72.812 72.812 67.477 5.335 RESID 912 (T): H 7.743 7.743 8.002 -0.259 RESID 913 (S): N 126.292 126.292 115.439 10.853 RESID 913 (S): HA 4.671 4.671 4.233 0.438 RESID 913 (S): C 174.781 174.781 174.805 -0.024 RESID 913 (S): CA 57.411 57.411 60.527 -3.116 RESID 913 (S): CB 63.258 63.258 63.857 -0.599 RESID 913 (S): H 7.896 7.896 8.261 -0.365 RESID 914 (R): N 124.284 124.284 118.498 5.786 RESID 914 (R): HA 4.253 4.253 4.644 -0.391 RESID 914 (R): C 174.712 174.712 173.565 1.147 RESID 914 (R): CA 56.960 56.960 56.090 0.870 RESID 914 (R): CB 30.694 30.694 33.635 -2.941 RESID 914 (R): H 8.631 8.631 7.685 0.946 RESID 915 (Q): N 124.297 124.297 121.830 2.467 RESID 915 (Q): HA 5.381 5.381 5.334 0.047 RESID 915 (Q): C 174.377 174.377 173.892 0.485 RESID 915 (Q): CA 55.566 55.566 54.527 1.039 RESID 915 (Q): CB 31.006 31.006 32.734 -1.728 RESID 915 (Q): H 8.054 8.054 8.652 -0.598 RESID 916 (G): N 112.028 112.028 110.534 1.494 RESID 916 (G): C 172.185 172.185 171.191 0.994 RESID 916 (G): CA 45.247 45.247 45.635 -0.388 RESID 916 (G): H 8.818 8.818 8.912 -0.094 RESID 917 (I): N 113.634 113.634 115.549 -1.915 RESID 917 (I): HA 6.028 6.028 4.414 1.614 RESID 917 (I): C 176.584 176.584 173.422 3.162 RESID 917 (I): CA 59.979 59.979 58.203 1.776 RESID 917 (I): CB 41.225 41.225 40.608 0.617 RESID 917 (I): H 8.714 8.714 7.479 1.235 RESID 918 (F): N 115.806 115.806 118.822 -3.016 RESID 918 (F): C 170.959 170.959 172.650 -1.691 RESID 918 (F): CA 55.619 55.619 55.004 0.615 RESID 918 (F): CB 38.622 38.622 39.021 -0.399 RESID 918 (F): H 8.573 8.573 7.538 1.035 RESID 919 (P): HA 4.100 4.100 4.269 -0.169 RESID 919 (P): C 178.655 178.655 177.828 0.827 RESID 919 (P): CA 60.998 60.998 62.393 -1.395 RESID 919 (P): CB 31.210 31.210 31.587 -0.377 RESID 920 (I): N 123.677 123.677 125.390 -1.713 RESID 920 (I): HA 3.691 3.691 3.794 -0.103 RESID 920 (I): C 176.798 176.798 177.714 -0.916 RESID 920 (I): CA 63.373 63.373 65.514 -2.141 RESID 920 (I): CB 38.851 38.851 37.689 1.162 RESID 920 (I): H 7.949 7.949 8.315 -0.366 RESID 921 (T): N 106.993 106.993 113.570 -6.577 RESID 921 (T): HA 4.294 4.294 4.004 0.290 RESID 921 (T): C 175.639 175.639 175.610 0.029 RESID 921 (T): CA 62.983 62.983 65.149 -2.166 RESID 921 (T): CB 69.104 69.104 68.208 0.896 RESID 921 (T): H 7.500 7.500 8.454 -0.954 RESID 922 (Y): N 118.600 118.600 122.793 -4.193 RESID 922 (Y): HA 4.640 4.640 4.884 -0.244 RESID 922 (Y): C 175.481 175.481 173.848 1.633 RESID 922 (Y): CA 59.448 59.448 57.553 1.895 RESID 922 (Y): CB 38.600 38.600 38.416 0.184 RESID 922 (Y): H 7.836 7.836 7.801 0.035 RESID 923 (V): N 109.058 109.058 111.860 -2.802 RESID 923 (V): HA 4.959 4.959 4.344 0.615 RESID 923 (V): C 172.905 172.905 174.075 -1.170 RESID 923 (V): CA 58.490 58.490 58.842 -0.351 RESID 923 (V): CB 35.287 35.287 35.309 -0.022 RESID 923 (V): H 7.701 7.701 7.260 0.441 RESID 924 (D): N 120.115 120.115 122.155 -2.040 RESID 924 (D): HA 4.934 4.934 4.765 0.169 RESID 924 (D): C 175.863 175.863 175.069 0.794 RESID 924 (D): CA 52.934 52.934 51.983 0.950 RESID 924 (D): CB 42.263 42.263 42.905 -0.642 RESID 924 (D): H 8.658 8.658 8.496 0.162 RESID 925 (V): N 125.090 125.090 127.231 -2.141 RESID 925 (V): HA 3.679 3.679 3.933 -0.254 RESID 925 (V): C 175.620 175.620 175.812 -0.192 RESID 925 (V): CA 64.215 64.215 62.270 1.945 RESID 925 (V): CB 31.721 31.721 31.636 0.085 RESID 925 (V): H 8.911 8.911 8.417 0.494 RESID 926 (I): N 129.390 129.390 128.456 0.934 RESID 926 (I): HA 4.037 4.037 3.818 0.219 RESID 926 (I): C 175.683 175.683 176.381 -0.698 RESID 926 (I): CA 61.578 61.578 62.921 -1.343 RESID 926 (I): CB 38.547 38.547 38.318 0.229 RESID 926 (I): H 8.519 8.519 8.312 0.207 RESID 927 (K): N 122.060 122.060 118.149 3.911 RESID 927 (K): HA 4.612 4.612 4.485 0.127 RESID 927 (K): C 175.204 175.204 175.177 0.027 RESID 927 (K): CA 55.597 55.597 55.062 0.535 RESID 927 (K): CB 35.633 35.633 35.378 0.255 RESID 927 (K): H 8.017 8.017 7.415 0.602 RESID 928 (R): N 126.441 126.441 123.479 2.962 RESID 928 (R): HA 4.427 4.427 4.344 0.083 RESID 928 (R): C 173.959 173.959 175.983 -2.024 RESID 928 (R): CA 55.488 55.488 55.263 0.225 RESID 928 (R): CB 29.713 29.713 29.526 0.187 RESID 928 (R): H 8.729 8.729 8.642 0.087 RESID 929 (P): HA 4.513 4.513 4.380 0.133 RESID 929 (P): CA 62.718 62.718 64.342 -1.624 RESID 929 (P): CB 31.616 31.616 32.007 -0.391 N HA C CA CB H RESID 791 (S): 1.609 0.137 0.374 0.075 1.047 0.186 RESID 792 (G): 1.498 ----- -0.485 -1.138 ----- -0.631 RESID 793 (S): 2.270 -0.067 -0.220 0.187 0.631 0.382 RESID 794 (E): 1.449 0.022 -0.558 -1.080 0.577 0.044 RESID 795 (M): 1.919 -0.021 -0.197 -1.664 -0.638 0.417 RESID 796 (R): 0.379 -0.071 -0.671 0.269 -1.213 0.036 RESID 797 (P): ----- 0.208 0.354 -0.462 0.810 ----- RESID 798 (A): -3.756 -0.574 -2.015 1.094 0.579 -0.380 RESID 799 (R): -2.734 0.290 1.184 -1.007 0.449 -0.031 RESID 800 (A): -2.989 -0.078 0.831 0.464 -0.775 -0.058 RESID 801 (K): 2.945 -0.129 -1.562 -0.937 0.726 1.212 RESID 802 (F): -3.034 0.044 -0.564 -3.194 1.448 -0.330 RESID 803 (D): -3.464 -0.273 0.494 -0.036 -0.620 -0.221 RESID 804 (F): -2.916 0.190 0.252 -0.779 -0.301 -0.036 RESID 805 (K): 1.396 -0.007 -0.411 -0.868 -1.993 0.007 RESID 806 (A): 1.160 -0.139 0.470 -0.791 2.109 -0.911 RESID 807 (Q): -1.059 0.303 0.090 -1.536 1.709 0.398 RESID 808 (T): 0.894 0.140 0.057 -0.255 0.059 -0.061 RESID 809 (L): 0.250 0.156 0.553 -0.438 0.425 -0.095 RESID 810 (K): -2.532 0.186 0.152 -1.072 0.338 -0.381 RESID 811 (E): 3.264 0.265 -1.923 -1.206 1.592 -0.192 RESID 812 (L): 9.248 ----- -1.988 -0.758 2.552 1.212 RESID 813 (P): ----- -0.238 1.006 0.258 -0.831 ----- RESID 814 (L): -3.362 -0.007 1.182 -0.812 0.412 -0.433 RESID 815 (Q): 2.702 -0.118 -0.474 -0.332 -0.927 0.422 RESID 816 (K): -2.515 -0.656 -0.617 0.426 0.229 -0.058 RESID 817 (G): 0.124 ----- -0.176 0.155 ----- -0.128 RESID 818 (D): 1.383 -0.289 -0.484 1.062 -0.478 0.148 RESID 819 (I): -2.847 -0.044 -0.202 -0.333 -1.112 0.151 RESID 820 (V): 3.963 -0.327 -1.185 -1.238 -1.152 -0.132 RESID 821 (Y): -1.032 -0.689 -0.615 0.873 0.076 -0.085 RESID 822 (I): -2.754 -0.657 -0.368 2.449 3.876 0.506 RESID 823 (Y): -0.091 0.505 1.719 -1.335 -1.076 1.411 RESID 824 (K): -5.402 0.439 0.216 0.031 0.673 0.891 RESID 825 (Q): -2.811 0.799 1.063 0.380 0.519 0.499 RESID 826 (I): 0.073 -0.066 -1.050 -0.235 -0.360 0.193 RESID 827 (D): 1.866 -0.472 0.621 0.152 -2.946 -0.086 RESID 828 (Q): -3.822 -0.310 -0.294 0.144 -0.187 -0.125 RESID 829 (N): -0.559 0.021 2.019 0.632 2.167 0.323 RESID 830 (W): 2.074 0.001 0.415 0.420 0.023 0.798 RESID 831 (Y): -1.129 0.379 0.534 -0.284 -0.762 0.012 RESID 832 (E): -2.256 0.122 1.637 0.149 0.171 0.747 RESID 833 (G): 3.495 ----- -2.997 1.276 ----- 0.925 RESID 834 (E): -3.357 -0.003 -0.244 -0.421 1.772 -0.080 RESID 835 (H): -4.242 -0.399 -0.436 1.004 0.225 -0.760 RESID 836 (H): 0.222 0.020 0.193 -0.502 -0.511 0.054 RESID 837 (G): 1.252 ----- -0.947 0.675 ----- 0.653 RESID 838 (R): 2.216 -0.171 -0.915 0.317 -1.237 -0.332 RESID 839 (V): 2.876 -0.125 2.116 -1.091 -1.303 -0.316 RESID 840 (G): 0.047 ----- -0.566 0.874 ----- 0.746 RESID 841 (I): -3.253 0.749 2.045 0.655 -1.250 0.506 RESID 842 (F): -0.361 -0.215 -1.045 -0.938 -2.547 0.263 RESID 843 (P): ----- -0.350 0.363 -1.050 0.040 ----- RESID 844 (R): -3.797 0.086 0.202 -0.686 1.300 -0.112 RESID 845 (T): -5.194 0.055 0.241 -1.455 0.491 0.007 RESID 846 (Y): -1.848 -0.095 0.476 -0.177 -1.222 -0.461 RESID 847 (I): 0.466 0.102 -0.071 -0.907 -0.475 0.021 RESID 848 (E): 0.619 -0.073 0.503 -0.767 -1.095 0.423 RESID 849 (L): -2.114 -0.236 0.577 0.565 -0.916 0.093 RESID 850 (L): -2.854 0.439 0.336 -1.751 0.069 -0.805 RESID 852 (P): ----- 0.009 -0.053 -0.055 -0.643 ----- RESID 853 (A): -1.558 0.012 -0.362 0.296 -0.254 0.197 RESID 854 (E): -3.637 -0.035 -0.257 -0.190 1.892 -0.403 RESID 855 (K): 1.699 -0.093 0.376 0.183 0.347 0.390 RESID 856 (A): 3.347 -0.206 0.342 0.579 -0.302 0.574 RESID 857 (Q): 1.588 ----- 0.218 -1.899 2.345 -0.291 RESID 858 (P): ----- 0.016 -0.511 -0.266 -0.163 ----- RESID 859 (K): -3.194 -0.004 -0.447 -0.813 0.341 -0.177 RESID 860 (K): 2.410 -0.141 -0.056 -0.318 0.484 -0.203 RESID 861 (L): 1.629 0.106 -0.424 -0.143 0.342 0.727 RESID 862 (T): 1.281 0.270 -0.907 -0.543 0.769 0.087 RESID 863 (P): ----- -0.086 -1.220 0.200 -0.264 ----- RESID 864 (V): -2.328 0.306 -0.966 -2.060 0.478 -0.192 RESID 865 (Q): 4.060 0.175 -0.379 -1.191 1.564 -0.055 RESID 866 (V): -1.531 0.315 -1.984 -3.099 0.913 -0.195 RESID 867 (L): 8.010 0.252 0.258 0.307 0.638 0.859 RESID 868 (E): 6.493 0.292 0.159 -0.712 1.781 0.269 RESID 869 (Y): -2.171 0.269 0.103 -2.174 -0.396 -0.617 RESID 870 (G): -5.106 ----- 0.687 -0.418 ----- 0.007 RESID 871 (E): 0.916 0.048 -0.671 0.954 1.524 1.250 RESID 872 (A): 1.253 -0.168 -0.971 -0.579 1.802 0.563 RESID 873 (I): -2.291 -0.157 1.128 0.283 -0.735 0.122 RESID 874 (A): -1.292 0.289 0.927 1.237 1.994 0.291 RESID 875 (K): 2.898 0.101 -1.635 -0.800 1.031 0.986 RESID 876 (F): -2.705 0.163 0.116 -2.040 1.431 -0.174 RESID 877 (N): -3.589 0.126 0.218 -0.199 -0.079 0.002 RESID 878 (F): -3.577 0.090 -0.320 -0.732 0.308 0.250 RESID 879 (N): 1.829 -0.050 -1.120 -0.029 0.324 -0.142 RESID 880 (G): 0.763 ----- -1.085 0.760 ----- -0.181 RESID 881 (D): 1.723 -0.143 -0.246 0.592 1.629 0.254 RESID 882 (T): -1.347 -0.089 1.474 0.952 -0.212 0.448 RESID 883 (Q): -1.054 0.043 -0.894 -0.245 0.557 -0.011 RESID 884 (V): -4.627 0.425 0.032 -2.730 0.147 -0.707 RESID 885 (E): 3.515 0.110 -0.605 0.005 2.122 -0.152 RESID 886 (M): -0.333 0.266 -1.634 -1.386 1.129 0.343 RESID 887 (S): 0.953 -0.016 2.066 1.705 -0.964 -0.093 RESID 888 (F): -1.011 -0.327 0.789 -0.122 -0.633 -0.008 RESID 889 (R): 2.602 0.272 -0.300 -0.814 0.476 1.468 RESID 890 (K): -0.984 -0.642 -1.200 -0.113 0.419 -0.143 RESID 891 (G): -0.966 ----- -0.027 -0.228 ----- -0.037 RESID 892 (E): -1.744 -0.224 -1.661 3.561 0.165 0.127 RESID 893 (R): 1.093 -0.239 -1.361 -0.831 -0.308 -0.459 RESID 894 (I): -0.795 -0.322 1.424 0.007 0.873 -0.368 RESID 895 (T): 2.967 -0.506 -0.159 1.372 -0.798 0.402 RESID 896 (L): -5.243 -0.037 -1.341 ----- ----- 0.390 RESID 897 (L): -0.662 -0.337 -0.679 0.439 -1.288 0.221 RESID 898 (R): -9.035 -0.154 -0.408 -0.037 -2.338 -0.233 RESID 899 (Q): 1.347 -0.349 -0.411 0.619 -1.329 0.515 RESID 900 (V): 1.578 -0.155 -1.235 -0.115 0.640 -0.153 RESID 901 (D): 1.126 -0.515 -0.581 -1.275 -2.068 0.295 RESID 902 (E): -3.471 -0.668 -0.081 1.972 -2.135 0.454 RESID 903 (N): -3.320 -0.007 2.002 1.119 3.176 0.215 RESID 904 (W): 2.380 -0.162 0.041 0.708 -1.592 0.434 RESID 905 (Y): 5.143 -0.332 0.903 0.198 1.920 -0.039 RESID 906 (E): -3.957 0.333 0.914 0.562 -0.528 -0.354 RESID 907 (G): 2.722 ----- -2.450 0.690 ----- 0.540 RESID 908 (R): -2.093 0.039 -0.741 -0.253 0.504 0.041 RESID 909 (I): 2.609 0.306 0.194 -0.660 -1.933 -0.568 RESID 910 (P): ----- 0.406 -1.221 -11.425 -1.607 ----- RESID 911 (G): 7.055 ----- -0.311 -0.147 ----- -0.704 RESID 912 (T): -2.542 0.548 -0.920 -3.118 5.335 -0.259 RESID 913 (S): 10.853 0.438 -0.024 -3.116 -0.599 -0.365 RESID 914 (R): 5.786 -0.391 1.147 0.870 -2.941 0.946 RESID 915 (Q): 2.467 0.047 0.485 1.039 -1.728 -0.598 RESID 916 (G): 1.494 ----- 0.994 -0.388 ----- -0.094 RESID 917 (I): -1.915 1.614 3.162 1.776 0.617 1.235 RESID 918 (F): -3.016 ----- -1.691 0.615 -0.399 1.035 RESID 919 (P): ----- -0.169 0.827 -1.395 -0.377 ----- RESID 920 (I): -1.713 -0.103 -0.916 -2.141 1.162 -0.366 RESID 921 (T): -6.577 0.290 0.029 -2.166 0.896 -0.954 RESID 922 (Y): -4.193 -0.244 1.633 1.895 0.184 0.035 RESID 923 (V): -2.802 0.615 -1.170 -0.351 -0.022 0.441 RESID 924 (D): -2.040 0.169 0.794 0.950 -0.642 0.162 RESID 925 (V): -2.141 -0.254 -0.192 1.945 0.085 0.494 RESID 926 (I): 0.934 0.219 -0.698 -1.343 0.229 0.207 RESID 927 (K): 3.911 0.127 0.027 0.535 0.255 0.602 RESID 928 (R): 2.962 0.083 -2.024 0.225 0.187 0.087 RESID 929 (P): ----- 0.133 ----- -1.624 -0.391 ----- DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 129 Average Difference: 0.183 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 147 Average Difference: 0.008 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 137 Average Difference: 0.117 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 138 Average Difference: 0.302 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 127 Average Difference: -0.113 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 129 Average Difference: -0.117 +/- 0.486 ppm