For BMRB entry 17842: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.052 -1.285 RESID 3 (D): C 175.809 175.809 174.872 0.937 RESID 3 (D): CA 53.303 53.303 53.979 -0.676 RESID 3 (D): CB 42.915 42.915 45.700 -2.785 RESID 3 (D): H 8.443 8.443 8.128 0.315 RESID 4 (N): N 123.667 123.667 121.317 2.350 RESID 4 (N): C 174.736 174.736 174.785 -0.049 RESID 4 (N): CA 52.911 52.911 54.686 -1.775 RESID 4 (N): CB 39.160 39.160 39.372 -0.212 RESID 4 (N): H 8.923 8.923 8.922 0.001 RESID 5 (F): N 118.447 118.447 122.079 -3.632 RESID 5 (F): C 172.331 172.331 174.013 -1.682 RESID 5 (F): CA 56.052 56.052 57.436 -1.384 RESID 5 (F): CB 42.863 42.863 43.833 -0.970 RESID 5 (F): H 8.910 8.910 8.499 0.411 RESID 6 (V): N 116.195 116.195 117.412 -1.217 RESID 6 (V): C 174.144 174.144 174.193 -0.049 RESID 6 (V): CA 58.529 58.529 60.654 -2.125 RESID 6 (V): CB 35.818 35.818 34.970 0.848 RESID 6 (V): H 8.903 8.903 8.835 0.068 RESID 7 (G): N 110.150 110.150 113.049 -2.899 RESID 7 (G): C 170.825 170.825 171.722 -0.897 RESID 7 (G): CA 46.218 46.218 44.951 1.267 RESID 7 (G): H 8.670 8.670 8.802 -0.132 RESID 8 (L): N 120.059 120.059 120.040 0.019 RESID 8 (L): C 175.596 175.596 175.395 0.201 RESID 8 (L): CA 52.933 52.933 53.853 -0.920 RESID 8 (L): CB 47.663 47.663 46.947 0.716 RESID 8 (L): H 8.562 8.562 7.913 0.649 RESID 9 (T): N 112.180 112.180 113.717 -1.537 RESID 9 (T): C 172.942 172.942 173.331 -0.389 RESID 9 (T): CA 59.539 59.539 60.725 -1.186 RESID 9 (T): CB 70.735 70.735 71.255 -0.520 RESID 9 (T): H 9.114 9.114 8.452 0.662 RESID 10 (W): N 121.476 121.476 127.037 -5.561 RESID 10 (W): C 174.622 174.622 175.018 -0.396 RESID 10 (W): CA 56.418 56.418 55.861 0.556 RESID 10 (W): CB 31.877 31.877 33.582 -1.705 RESID 10 (W): H 9.022 9.022 8.404 0.618 RESID 11 (G): N 112.750 112.750 113.483 -0.733 RESID 11 (G): C 171.655 171.655 172.680 -1.025 RESID 11 (G): CA 44.940 44.940 43.934 1.006 RESID 11 (G): H 7.798 7.798 9.419 -1.621 RESID 12 (E): N 117.292 117.292 124.422 -7.130 RESID 12 (E): C 175.810 175.810 175.661 0.149 RESID 12 (E): CA 53.743 53.743 55.557 -1.814 RESID 12 (E): CB 31.361 31.361 31.714 -0.353 RESID 12 (E): H 8.223 8.223 8.848 -0.625 RESID 13 (T): N 123.477 123.477 121.638 1.839 RESID 13 (T): C 174.233 174.233 172.978 1.255 RESID 13 (T): CA 61.872 61.872 61.127 0.745 RESID 13 (T): CB 69.374 69.374 69.354 0.020 RESID 13 (T): H 8.722 8.722 8.613 0.109 RESID 14 (S): N 122.220 122.220 123.011 -0.791 RESID 14 (S): C 173.577 173.577 174.220 -0.643 RESID 14 (S): CA 56.934 56.934 57.592 -0.658 RESID 14 (S): CB 64.249 64.249 64.664 -0.415 RESID 14 (S): H 9.225 9.225 8.701 0.524 RESID 15 (N): N 125.159 125.159 123.399 1.760 RESID 15 (N): C 174.673 174.673 175.285 -0.612 RESID 15 (N): CA 51.888 51.888 53.616 -1.728 RESID 15 (N): CB 39.777 39.777 38.588 1.189 RESID 15 (N): H 8.745 8.745 8.819 -0.074 RESID 16 (N): N 120.330 120.330 119.221 1.109 RESID 16 (N): C 175.886 175.886 174.514 1.372 RESID 16 (N): CA 52.780 52.780 52.767 0.014 RESID 16 (N): CB 38.595 38.595 39.086 -0.491 RESID 16 (N): H 8.494 8.494 8.163 0.331 RESID 21 (K): C 176.705 176.705 175.478 1.227 RESID 21 (K): CA 56.683 56.683 56.281 0.402 RESID 22 (S): N 115.966 115.966 118.738 -2.772 RESID 22 (S): C 174.564 174.564 174.478 0.086 RESID 22 (S): CA 58.149 58.149 57.534 0.615 RESID 22 (S): CB 63.308 63.308 63.780 -0.472 RESID 22 (S): H 8.053 8.053 8.526 -0.473 RESID 23 (L): N 123.751 123.751 125.325 -1.574 RESID 23 (L): C 176.968 176.968 176.084 0.884 RESID 23 (L): CA 55.269 55.269 55.279 -0.010 RESID 23 (L): CB 42.334 42.334 42.308 0.026 RESID 23 (L): H 8.006 8.006 8.657 -0.651 RESID 24 (N): N 118.937 118.937 120.794 -1.857 RESID 24 (N): C 175.119 175.119 175.982 -0.863 RESID 24 (N): CA 52.993 52.993 53.764 -0.771 RESID 24 (N): CB 38.255 38.255 38.865 -0.610 RESID 24 (N): H 8.136 8.136 8.511 -0.375 RESID 25 (R): N 121.500 121.500 119.725 1.775 RESID 25 (R): C 175.849 175.849 175.459 0.390 RESID 25 (R): CA 56.368 56.368 56.548 -0.180 RESID 25 (R): CB 30.366 30.366 29.653 0.713 RESID 25 (R): H 8.097 8.097 8.257 -0.160 RESID 26 (N): N 119.196 119.196 115.227 3.969 RESID 26 (N): C 175.122 175.122 174.507 0.615 RESID 26 (N): CA 53.061 53.061 53.740 -0.679 RESID 26 (N): CB 38.291 38.291 38.342 -0.051 RESID 26 (N): H 8.278 8.278 8.279 -0.001 RESID 27 (L): N 122.352 122.352 123.521 -1.169 RESID 27 (L): C 176.903 176.903 176.849 0.054 RESID 27 (L): CA 55.326 55.326 55.478 -0.152 RESID 27 (L): CB 42.186 42.186 42.867 -0.681 RESID 27 (L): H 7.992 7.992 8.160 -0.168 RESID 28 (N): N 118.444 118.444 119.413 -0.969 RESID 28 (N): C 174.754 174.754 174.645 0.109 RESID 28 (N): CA 52.960 52.960 53.278 -0.318 RESID 28 (N): CB 38.419 38.419 39.232 -0.813 RESID 28 (N): H 8.216 8.216 8.125 0.091 RESID 29 (S): N 116.471 116.471 119.951 -3.480 RESID 29 (S): C 172.778 172.778 172.700 0.078 RESID 29 (S): CA 55.982 55.982 56.100 -0.118 RESID 29 (S): CB 63.179 63.179 63.722 -0.543 RESID 29 (S): H 7.833 7.833 8.504 -0.671 RESID 30 (P): C 176.535 176.535 175.907 0.628 RESID 30 (P): CA 63.458 63.458 63.016 0.443 RESID 30 (P): CB 31.672 31.672 32.288 -0.616 RESID 31 (N): N 118.189 118.189 117.370 0.819 RESID 31 (N): C 175.075 175.075 174.302 0.773 RESID 31 (N): CA 53.051 53.051 53.026 0.025 RESID 31 (N): CB 38.277 38.277 38.794 -0.516 RESID 31 (N): H 8.231 8.231 8.535 -0.304 RESID 32 (L): N 122.838 122.838 122.444 0.394 RESID 32 (L): C 176.800 176.800 175.596 1.204 RESID 32 (L): CA 55.107 55.107 54.772 0.335 RESID 32 (L): CB 42.291 42.291 43.313 -1.022 RESID 32 (L): H 8.011 8.011 7.839 0.172 RESID 33 (D): N 120.740 120.740 125.618 -4.878 RESID 33 (D): C 175.863 175.863 175.422 0.441 RESID 33 (D): CA 54.331 54.331 54.541 -0.210 RESID 33 (D): CB 40.758 40.758 41.166 -0.409 RESID 33 (D): H 8.151 8.151 8.649 -0.498 RESID 34 (K): N 120.746 120.746 120.191 0.555 RESID 34 (K): C 175.912 175.912 175.314 0.598 RESID 34 (K): CA 55.865 55.865 56.722 -0.857 RESID 34 (K): CB 32.738 32.738 33.304 -0.566 RESID 34 (K): H 7.933 7.933 8.353 -0.420 RESID 35 (V): N 121.590 121.590 118.646 2.944 RESID 35 (V): C 175.691 175.691 174.567 1.124 RESID 35 (V): CA 62.186 62.186 62.153 0.033 RESID 35 (V): CB 32.591 32.591 32.189 0.402 RESID 35 (V): H 7.995 7.995 7.750 0.245 RESID 36 (I): N 124.025 124.025 126.928 -2.903 RESID 36 (I): C 175.266 175.266 175.447 -0.181 RESID 36 (I): CA 60.495 60.495 61.439 -0.944 RESID 36 (I): CB 38.489 38.489 38.891 -0.402 RESID 36 (I): H 8.034 8.034 8.112 -0.078 RESID 37 (D): N 125.860 125.860 128.849 -2.989 RESID 37 (D): C 175.014 175.014 174.803 0.211 RESID 37 (D): CA 53.719 53.719 52.528 1.191 RESID 37 (D): CB 41.755 41.755 42.543 -0.788 RESID 37 (D): H 8.190 8.190 8.268 -0.078 RESID 38 (N): N 120.770 120.770 115.620 5.150 RESID 38 (N): C 174.821 174.821 173.889 0.932 RESID 38 (N): CA 53.157 53.157 53.580 -0.423 RESID 38 (N): CB 38.663 38.663 41.099 -2.436 RESID 38 (N): H 8.334 8.334 8.553 -0.219 RESID 39 (T): N 115.976 115.976 112.757 3.219 RESID 39 (T): C 175.226 175.226 173.447 1.779 RESID 39 (T): CA 62.215 62.215 60.953 1.262 RESID 39 (T): CB 69.618 69.618 70.632 -1.014 RESID 39 (T): H 8.508 8.508 7.708 0.800 RESID 40 (G): N 115.818 115.818 111.129 4.689 RESID 40 (G): C 172.862 172.862 172.599 0.263 RESID 40 (G): CA 46.168 46.168 45.776 0.392 RESID 40 (G): H 8.819 8.819 8.224 0.595 RESID 41 (T): N 119.787 119.787 114.039 5.748 RESID 41 (T): C 172.914 172.914 174.412 -1.498 RESID 41 (T): CA 61.321 61.321 60.717 0.604 RESID 41 (T): CB 71.499 71.499 70.370 1.129 RESID 41 (T): H 8.117 8.117 8.224 -0.107 RESID 42 (W): N 128.090 128.090 125.501 2.589 RESID 42 (W): C 174.627 174.627 174.404 0.223 RESID 42 (W): CA 55.122 55.122 54.472 0.650 RESID 42 (W): CB 31.905 31.905 31.605 0.300 RESID 42 (W): H 8.178 8.178 8.280 -0.102 RESID 43 (G): N 109.883 109.883 109.707 0.176 RESID 43 (G): C 172.317 172.317 172.378 -0.061 RESID 43 (G): CA 44.176 44.176 44.784 -0.608 RESID 43 (G): H 8.892 8.892 8.603 0.289 RESID 44 (I): N 118.005 118.005 114.998 3.007 RESID 44 (I): C 173.071 173.071 174.210 -1.139 RESID 44 (I): CA 58.606 58.606 59.171 -0.565 RESID 44 (I): CB 42.130 42.130 41.643 0.487 RESID 44 (I): H 8.879 8.879 8.213 0.666 RESID 45 (R): N 120.855 120.855 119.860 0.995 RESID 45 (R): C 174.942 174.942 174.723 0.219 RESID 45 (R): CA 52.889 52.889 54.482 -1.593 RESID 45 (R): CB 33.952 33.952 35.114 -1.162 RESID 45 (R): H 8.708 8.708 8.903 -0.195 RESID 46 (A): N 119.127 119.127 126.960 -7.833 RESID 46 (A): C 175.693 175.693 175.332 0.361 RESID 46 (A): CA 50.620 50.620 52.321 -1.701 RESID 46 (A): CB 21.782 21.782 21.774 0.008 RESID 46 (A): H 8.419 8.419 8.397 0.022 RESID 47 (G): N 107.350 107.350 110.125 -2.775 RESID 47 (G): C 171.353 171.353 171.871 -0.518 RESID 47 (G): CA 45.630 45.630 45.298 0.332 RESID 47 (G): H 7.819 7.819 9.167 -1.348 RESID 48 (Q): N 118.061 118.061 118.080 -0.019 RESID 48 (Q): C 173.671 173.671 174.798 -1.127 RESID 48 (Q): CA 54.365 54.365 55.061 -0.696 RESID 48 (Q): CB 32.912 32.912 31.702 1.210 RESID 48 (Q): H 8.483 8.483 8.412 0.071 RESID 49 (Q): N 122.691 122.691 123.868 -1.177 RESID 49 (Q): C 173.291 173.291 174.902 -1.611 RESID 49 (Q): CA 54.593 54.593 56.137 -1.544 RESID 49 (Q): CB 30.750 30.750 30.759 -0.009 RESID 49 (Q): H 9.319 9.319 9.306 0.013 RESID 50 (F): N 126.379 126.379 122.457 3.922 RESID 50 (F): C 175.918 175.918 176.513 -0.595 RESID 50 (F): CA 55.013 55.013 56.775 -1.762 RESID 50 (F): CB 39.974 39.974 42.237 -2.263 RESID 50 (F): H 8.781 8.781 9.215 -0.434 RESID 51 (E): N 121.087 121.087 121.212 -0.125 RESID 51 (E): C 178.452 178.452 176.282 2.170 RESID 51 (E): CA 60.435 60.435 59.348 1.087 RESID 51 (E): CB 28.686 28.686 29.774 -1.089 RESID 51 (E): H 8.975 8.975 8.940 0.035 RESID 52 (Q): N 111.198 111.198 114.587 -3.389 RESID 52 (Q): C 176.031 176.031 175.036 0.995 RESID 52 (Q): CA 55.836 55.836 55.309 0.527 RESID 52 (Q): CB 28.617 28.617 28.893 -0.276 RESID 52 (Q): H 7.955 7.955 8.120 -0.165 RESID 53 (G): N 110.800 110.800 108.555 2.245 RESID 53 (G): C 169.076 169.076 172.042 -2.966 RESID 53 (G): CA 45.303 45.303 45.760 -0.456 RESID 53 (G): H 6.696 6.696 7.464 -0.768 RESID 54 (R): N 111.857 111.857 117.142 -5.285 RESID 54 (R): C 172.397 172.397 173.476 -1.079 RESID 54 (R): CA 54.227 54.227 55.253 -1.026 RESID 54 (R): CB 31.755 31.755 34.020 -2.265 RESID 54 (R): H 8.216 8.216 9.126 -0.910 RESID 55 (Y): N 116.379 116.379 123.486 -7.107 RESID 55 (Y): C 175.461 175.461 175.236 0.225 RESID 55 (Y): CA 55.296 55.296 56.394 -1.098 RESID 55 (Y): CB 41.539 41.539 43.155 -1.616 RESID 55 (Y): H 8.477 8.477 8.657 -0.180 RESID 56 (Y): N 114.651 114.651 118.800 -4.149 RESID 56 (Y): C 173.431 173.431 172.761 0.670 RESID 56 (Y): CA 55.886 55.886 57.290 -1.404 RESID 56 (Y): CB 37.595 37.595 39.046 -1.451 RESID 56 (Y): H 8.221 8.221 8.559 -0.338 RESID 57 (A): N 125.460 125.460 126.577 -1.117 RESID 57 (A): C 175.737 175.737 176.489 -0.752 RESID 57 (A): CA 49.148 49.148 50.425 -1.277 RESID 57 (A): CB 20.777 20.777 21.284 -0.507 RESID 57 (A): H 9.034 9.034 8.532 0.502 RESID 58 (T): N 116.923 116.923 117.689 -0.766 RESID 58 (T): C 173.462 173.462 173.293 0.169 RESID 58 (T): CA 61.458 61.458 61.316 0.142 RESID 58 (T): CB 71.683 71.683 70.866 0.817 RESID 58 (T): H 8.907 8.907 8.877 0.030 RESID 59 (Y): N 126.784 126.784 129.719 -2.935 RESID 59 (Y): C 173.954 173.954 173.794 0.160 RESID 59 (Y): CA 55.682 55.682 56.698 -1.016 RESID 59 (Y): CB 41.320 41.320 40.934 0.386 RESID 59 (Y): H 8.974 8.974 8.242 0.732 RESID 60 (E): N 124.211 124.211 125.069 -0.858 RESID 60 (E): C 173.989 173.989 174.317 -0.328 RESID 60 (E): CA 52.924 52.924 54.871 -1.947 RESID 60 (E): CB 33.742 33.742 33.928 -0.186 RESID 60 (E): H 8.049 8.049 8.205 -0.156 RESID 61 (N): N 118.358 118.358 117.612 0.746 RESID 61 (N): C 173.609 173.609 173.935 -0.326 RESID 61 (N): CA 52.281 52.281 53.561 -1.280 RESID 61 (N): H 8.155 8.155 8.296 -0.141 RESID 62 (I): C 174.902 174.902 174.606 0.296 RESID 62 (I): CA 60.980 60.980 60.551 0.429 RESID 62 (I): CB 40.772 40.772 40.799 -0.027 RESID 63 (S): N 121.368 121.368 123.687 -2.319 RESID 63 (S): C 173.027 173.027 174.380 -1.353 RESID 63 (S): CA 57.295 57.295 59.623 -2.328 RESID 63 (S): CB 64.306 64.306 63.621 0.685 RESID 63 (S): H 8.339 8.339 8.537 -0.198 RESID 64 (D): N 124.300 124.300 125.067 -0.767 RESID 64 (D): C 176.570 176.570 176.031 0.539 RESID 64 (D): CA 53.291 53.291 54.453 -1.162 RESID 64 (D): CB 42.484 42.484 42.075 0.409 RESID 64 (D): H 8.596 8.596 8.876 -0.280 RESID 65 (T): N 116.756 116.756 114.627 2.129 RESID 65 (T): C 175.975 175.975 175.052 0.923 RESID 65 (T): CA 61.608 61.608 61.340 0.268 RESID 65 (T): CB 68.856 68.856 71.256 -2.400 RESID 65 (T): H 8.581 8.581 8.015 0.566 RESID 66 (S): N 119.276 119.276 116.566 2.710 RESID 66 (S): CA 59.728 59.728 60.594 -0.866 RESID 66 (S): CB 63.514 63.514 63.695 -0.181 RESID 66 (S): H 8.492 8.492 8.889 -0.397 RESID 67 (S): C 175.122 175.122 174.263 0.859 RESID 67 (S): CA 58.554 58.554 57.577 0.977 RESID 68 (G): N 110.266 110.266 111.257 -0.991 RESID 68 (G): C 173.832 173.832 173.466 0.366 RESID 68 (G): CA 45.207 45.207 45.108 0.099 RESID 68 (G): H 8.184 8.184 7.780 0.404 RESID 69 (N): N 118.584 118.584 121.825 -3.241 RESID 69 (N): C 174.239 174.239 175.036 -0.797 RESID 69 (N): CA 52.730 52.730 52.185 0.545 RESID 69 (N): CB 38.938 38.938 39.853 -0.915 RESID 69 (N): H 7.972 7.972 8.052 -0.080 RESID 73 (Q): C 173.610 173.610 173.400 0.210 RESID 73 (Q): CA 53.449 53.449 55.117 -1.669 RESID 74 (Q): N 123.659 123.659 118.677 4.982 RESID 74 (Q): C 173.276 173.276 173.655 -0.379 RESID 74 (Q): CA 53.544 53.544 54.485 -0.941 RESID 74 (Q): CB 34.344 34.344 33.289 1.055 RESID 74 (Q): H 8.697 8.697 8.071 0.626 RESID 75 (N): N 118.720 118.720 121.599 -2.879 RESID 75 (N): C 173.733 173.733 172.594 1.139 RESID 75 (N): CA 50.269 50.269 52.930 -2.661 RESID 75 (N): CB 40.070 40.070 41.525 -1.455 RESID 75 (N): H 8.295 8.295 7.918 0.377 RESID 76 (L): N 124.353 124.353 127.234 -2.881 RESID 76 (L): C 174.267 174.267 174.041 0.226 RESID 76 (L): CA 53.916 53.916 53.698 0.218 RESID 76 (L): CB 44.633 44.633 45.169 -0.536 RESID 76 (L): H 8.847 8.847 7.989 0.858 RESID 77 (L): N 124.437 124.437 124.678 -0.241 RESID 77 (L): C 175.188 175.188 174.686 0.502 RESID 77 (L): CA 52.934 52.934 54.567 -1.633 RESID 77 (L): CB 45.115 45.115 47.058 -1.943 RESID 77 (L): H 9.222 9.222 8.124 1.098 RESID 78 (G): N 107.288 107.288 109.733 -2.445 RESID 78 (G): C 171.733 171.733 173.172 -1.439 RESID 78 (G): CA 44.160 44.160 44.303 -0.143 RESID 78 (G): H 9.132 9.132 8.659 0.473 RESID 79 (S): N 117.437 117.437 121.505 -4.068 RESID 79 (S): C 171.279 171.279 173.058 -1.779 RESID 79 (S): CA 57.272 57.272 56.291 0.981 RESID 79 (S): CB 65.596 65.596 64.846 0.750 RESID 79 (S): H 8.210 8.210 8.148 0.062 RESID 80 (Y): N 122.901 122.901 120.376 2.525 RESID 80 (Y): C 173.757 173.757 173.619 0.138 RESID 80 (Y): CA 56.243 56.243 54.737 1.506 RESID 80 (Y): CB 42.570 42.570 39.033 3.537 RESID 80 (Y): H 8.092 8.092 8.703 -0.611 RESID 81 (D): N 122.808 122.808 122.094 0.714 RESID 81 (D): C 173.607 173.607 173.750 -0.143 RESID 81 (D): CA 52.665 52.665 52.048 0.617 RESID 81 (D): CB 45.787 45.787 45.232 0.555 RESID 81 (D): H 8.268 8.268 8.596 -0.328 RESID 82 (A): N 121.201 121.201 121.104 0.097 RESID 82 (A): C 177.094 177.094 176.287 0.807 RESID 82 (A): CA 49.745 49.745 50.613 -0.868 RESID 82 (A): CB 21.511 21.511 20.895 0.616 RESID 82 (A): H 8.931 8.931 8.198 0.733 RESID 83 (F): N 116.305 116.305 122.302 -5.997 RESID 83 (F): C 176.299 176.299 174.121 2.178 RESID 83 (F): CA 52.664 52.664 55.867 -3.203 RESID 83 (F): CB 42.121 42.121 41.427 0.694 RESID 83 (F): H 7.404 7.404 8.379 -0.975 RESID 84 (L): N 122.208 122.208 120.561 1.647 RESID 84 (L): C 173.599 173.599 174.414 -0.815 RESID 84 (L): CA 51.874 51.874 53.002 -1.128 RESID 84 (L): CB 45.366 45.366 46.523 -1.157 RESID 84 (L): H 9.049 9.049 7.916 1.133 RESID 85 (P): C 175.877 175.877 175.922 -0.045 RESID 85 (P): CA 63.041 63.041 63.639 -0.598 RESID 85 (P): CB 31.486 31.486 31.549 -0.063 RESID 86 (I): N 119.588 119.588 127.792 -8.204 RESID 86 (I): C 175.749 175.749 175.289 0.460 RESID 86 (I): CA 59.267 59.267 59.467 -0.200 RESID 86 (I): CB 39.835 39.835 38.773 1.062 RESID 86 (I): H 8.205 8.205 7.748 0.457 RESID 87 (G): N 112.396 112.396 116.144 -3.748 RESID 87 (G): C 174.218 174.218 174.146 0.072 RESID 87 (G): CA 45.692 45.692 45.582 0.110 RESID 87 (G): H 8.364 8.364 8.668 -0.304 RESID 88 (D): N 122.109 122.109 121.296 0.813 RESID 88 (D): C 175.839 175.839 175.730 0.109 RESID 88 (D): CA 53.535 53.535 54.735 -1.200 RESID 88 (D): CB 41.132 41.132 42.390 -1.258 RESID 88 (D): H 8.249 8.249 8.435 -0.186 RESID 89 (N): N 116.308 116.308 116.626 -0.318 RESID 89 (N): C 175.100 175.100 173.980 1.120 RESID 89 (N): CA 53.922 53.922 54.186 -0.264 RESID 89 (N): CB 38.183 38.183 38.500 -0.317 RESID 89 (N): H 8.449 8.449 8.498 -0.049 RESID 90 (N): N 115.987 115.987 116.133 -0.146 RESID 90 (N): C 173.909 173.909 175.306 -1.397 RESID 90 (N): CA 54.386 54.386 53.747 0.639 RESID 90 (N): CB 37.657 37.657 39.514 -1.857 RESID 90 (N): H 8.477 8.477 8.439 0.038 RESID 91 (T): N 116.991 116.991 115.232 1.759 RESID 91 (T): C 173.763 173.763 173.798 -0.035 RESID 91 (T): CA 62.170 62.170 62.186 -0.016 RESID 91 (T): CB 68.706 68.706 69.830 -1.124 RESID 91 (T): H 7.600 7.600 8.106 -0.506 RESID 92 (K): N 124.349 124.349 123.666 0.683 RESID 92 (K): C 175.815 175.815 176.446 -0.631 RESID 92 (K): CA 54.406 54.406 55.127 -0.721 RESID 92 (K): CB 34.498 34.498 33.645 0.853 RESID 92 (K): H 9.249 9.249 8.612 0.637 RESID 93 (L): N 123.462 123.462 129.795 -6.333 RESID 93 (L): C 176.260 176.260 175.514 0.746 RESID 93 (L): CA 53.829 53.829 55.048 -1.219 RESID 93 (L): CB 43.614 43.614 42.223 1.391 RESID 93 (L): H 8.650 8.650 8.092 0.558 RESID 94 (F): N 119.497 119.497 122.942 -3.445 RESID 94 (F): C 173.154 173.154 175.143 -1.989 RESID 94 (F): CA 55.136 55.136 54.436 0.700 RESID 94 (F): CB 44.093 44.093 42.146 1.947 RESID 94 (F): H 8.485 8.485 7.411 1.074 RESID 95 (G): N 105.945 105.945 106.829 -0.884 RESID 95 (G): C 171.815 171.815 172.542 -0.727 RESID 95 (G): CA 44.382 44.382 45.307 -0.925 RESID 95 (G): H 8.256 8.256 8.199 0.057 RESID 96 (G): N 110.432 110.432 109.155 1.277 RESID 96 (G): C 171.826 171.826 171.331 0.495 RESID 96 (G): CA 46.886 46.886 45.643 1.243 RESID 96 (G): H 9.005 9.005 8.975 0.030 RESID 97 (A): N 117.509 117.509 119.986 -2.477 RESID 97 (A): C 176.928 176.928 175.011 1.917 RESID 97 (A): CA 49.401 49.401 49.255 0.146 RESID 97 (A): CB 23.425 23.425 22.249 1.176 RESID 97 (A): H 8.039 8.039 7.286 0.753 RESID 98 (T): N 118.891 118.891 113.173 5.718 RESID 98 (T): C 172.492 172.492 172.914 -0.422 RESID 98 (T): CA 61.730 61.730 60.265 1.465 RESID 98 (T): CB 73.046 73.046 71.258 1.788 RESID 98 (T): H 8.379 8.379 7.867 0.512 RESID 99 (L): N 124.958 124.958 120.009 4.949 RESID 99 (L): C 175.753 175.753 174.627 1.126 RESID 99 (L): CA 53.474 53.474 53.950 -0.476 RESID 99 (L): CB 47.243 47.243 44.929 2.314 RESID 99 (L): H 8.880 8.880 8.461 0.419 RESID 100 (G): N 106.645 106.645 109.985 -3.340 RESID 100 (G): C 169.886 169.886 171.906 -2.020 RESID 100 (G): CA 46.631 46.631 44.932 1.699 RESID 100 (G): H 8.635 8.635 8.324 0.311 RESID 101 (L): N 121.823 121.823 116.077 5.746 RESID 101 (L): C 174.876 174.876 175.372 -0.496 RESID 101 (L): CA 53.071 53.071 54.861 -1.790 RESID 101 (L): CB 46.646 46.646 45.615 1.031 RESID 101 (L): H 9.088 9.088 8.767 0.321 RESID 102 (V): N 118.857 118.857 117.262 1.595 RESID 102 (V): C 174.015 174.015 174.774 -0.759 RESID 102 (V): CA 59.666 59.666 60.077 -0.411 RESID 102 (V): CB 35.406 35.406 33.387 2.019 RESID 102 (V): H 8.291 8.291 7.928 0.363 RESID 103 (K): N 126.552 126.552 126.696 -0.144 RESID 103 (K): C 174.712 174.712 174.648 0.064 RESID 103 (K): CA 54.433 54.433 55.003 -0.570 RESID 103 (K): CB 35.733 35.733 34.462 1.271 RESID 103 (K): H 9.141 9.141 8.061 1.080 RESID 104 (L): N 129.605 129.605 125.589 4.016 RESID 104 (L): C 175.344 175.344 175.079 0.265 RESID 104 (L): CA 53.492 53.492 54.483 -0.992 RESID 104 (L): CB 45.004 45.004 45.301 -0.297 RESID 104 (L): H 8.921 8.921 8.722 0.199 RESID 105 (E): C 174.715 174.715 174.977 -0.262 RESID 105 (E): CA 54.626 54.626 55.556 -0.930 RESID 105 (E): CB 33.055 33.055 32.834 0.221 RESID 106 (Q): N 121.991 121.991 121.396 0.595 RESID 106 (Q): C 175.002 175.002 173.966 1.036 RESID 106 (Q): CA 54.679 54.679 54.765 -0.086 RESID 106 (Q): CB 30.252 30.252 31.751 -1.499 RESID 106 (Q): H 8.532 8.532 8.455 0.077 RESID 107 (D): N 123.884 123.884 119.510 4.374 RESID 107 (D): C 176.352 176.352 176.157 0.195 RESID 107 (D): CA 54.108 54.108 54.232 -0.124 RESID 107 (D): CB 41.448 41.448 40.813 0.635 RESID 107 (D): H 8.414 8.414 8.566 -0.152 RESID 108 (G): N 110.294 110.294 110.879 -0.585 RESID 108 (G): C 174.111 174.111 174.213 -0.102 RESID 108 (G): CA 44.992 44.992 45.380 -0.388 RESID 108 (G): H 8.226 8.226 8.475 -0.249 RESID 109 (K): N 121.045 121.045 120.038 1.007 RESID 109 (K): C 176.988 176.988 177.191 -0.203 RESID 109 (K): CA 56.243 56.243 56.510 -0.267 RESID 109 (K): CB 31.957 31.957 32.401 -0.444 RESID 109 (K): H 8.130 8.130 8.210 -0.080 RESID 110 (G): N 109.975 109.975 112.457 -2.482 RESID 110 (G): C 173.856 173.856 174.161 -0.305 RESID 110 (G): CA 44.969 44.969 45.444 -0.475 RESID 110 (G): H 8.313 8.313 8.525 -0.212 RESID 111 (F): N 119.873 119.873 125.722 -5.849 RESID 111 (F): C 175.195 175.195 175.114 0.081 RESID 111 (F): CA 57.334 57.334 57.390 -0.056 RESID 111 (F): CB 39.311 39.311 39.435 -0.124 RESID 111 (F): H 7.848 7.848 8.095 -0.247 RESID 112 (K): N 122.900 122.900 126.905 -4.005 RESID 112 (K): C 175.898 175.898 176.892 -0.994 RESID 112 (K): CA 55.928 55.928 56.269 -0.341 RESID 112 (K): CB 32.741 32.741 32.903 -0.162 RESID 112 (K): H 8.073 8.073 8.530 -0.457 RESID 113 (R): N 123.302 123.302 123.297 0.005 RESID 113 (R): C 175.762 175.762 175.707 0.055 RESID 113 (R): CA 55.877 55.877 56.880 -1.003 RESID 113 (R): CB 30.678 30.678 31.000 -0.322 RESID 113 (R): H 8.277 8.277 8.620 -0.343 RESID 114 (D): N 122.193 122.193 120.224 1.969 RESID 114 (D): C 175.875 175.875 177.173 -1.298 RESID 114 (D): CA 54.219 54.219 54.642 -0.423 RESID 114 (D): CB 41.279 41.279 41.536 -0.257 RESID 114 (D): H 8.300 8.300 8.314 -0.014 RESID 115 (S): N 114.844 114.844 117.958 -3.114 RESID 115 (S): C 173.567 173.567 174.794 -1.227 RESID 115 (S): CA 57.538 57.538 59.166 -1.628 RESID 115 (S): CB 64.306 64.306 63.767 0.540 RESID 115 (S): H 8.071 8.071 8.604 -0.533 RESID 116 (D): N 122.371 122.371 120.063 2.308 RESID 116 (D): C 175.096 175.096 174.341 0.755 RESID 116 (D): CA 53.960 53.960 55.387 -1.427 RESID 116 (D): CB 42.394 42.394 40.061 2.333 RESID 116 (D): H 8.400 8.400 8.556 -0.156 RESID 117 (V): N 120.462 120.462 118.499 1.963 RESID 117 (V): C 175.349 175.349 174.039 1.310 RESID 117 (V): CA 60.785 60.785 61.687 -0.902 RESID 117 (V): CB 33.507 33.507 33.954 -0.447 RESID 117 (V): H 8.014 8.014 7.338 0.676 RESID 118 (G): N 112.807 112.807 116.388 -3.581 RESID 118 (G): C 172.079 172.079 172.191 -0.112 RESID 118 (G): CA 43.255 43.255 44.276 -1.021 RESID 118 (G): H 8.871 8.871 7.849 1.022 RESID 119 (Y): N 117.704 117.704 125.865 -8.161 RESID 119 (Y): C 175.024 175.024 174.410 0.614 RESID 119 (Y): CA 55.968 55.968 57.870 -1.902 RESID 119 (Y): CB 41.089 41.089 38.853 2.236 RESID 119 (Y): H 8.406 8.406 8.804 -0.398 RESID 120 (A): N 122.050 122.050 129.431 -7.381 RESID 120 (A): C 175.218 175.218 175.287 -0.069 RESID 120 (A): CA 49.661 49.661 49.707 -0.046 RESID 120 (A): CB 23.187 23.187 21.797 1.390 RESID 120 (A): H 8.605 8.605 7.643 0.962 RESID 121 (A): N 119.839 119.839 124.915 -5.076 RESID 121 (A): C 175.881 175.881 175.834 0.047 RESID 121 (A): CA 50.340 50.340 52.110 -1.770 RESID 121 (A): CB 22.465 22.465 21.672 0.793 RESID 121 (A): H 8.476 8.476 7.942 0.534 RESID 122 (G): N 107.807 107.807 108.565 -0.758 RESID 122 (G): C 171.191 171.191 172.027 -0.836 RESID 122 (G): CA 46.065 46.065 45.772 0.293 RESID 122 (G): H 8.931 8.931 8.184 0.747 RESID 123 (L): N 118.400 118.400 120.242 -1.842 RESID 123 (L): C 174.684 174.684 174.484 0.200 RESID 123 (L): CA 53.227 53.227 54.126 -0.899 RESID 123 (L): CB 48.385 48.385 47.234 1.151 RESID 123 (L): H 8.351 8.351 8.284 0.067 RESID 124 (Q): N 113.455 113.455 116.880 -3.425 RESID 124 (Q): C 173.895 173.895 173.822 0.073 RESID 124 (Q): CA 54.004 54.004 54.795 -0.791 RESID 124 (Q): CB 28.135 28.135 34.058 -5.923 RESID 124 (Q): H 8.159 8.159 9.058 -0.899 RESID 125 (A): N 118.711 118.711 121.676 -2.965 RESID 125 (A): C 174.962 174.962 174.740 0.222 RESID 125 (A): CA 50.796 50.796 52.510 -1.714 RESID 125 (A): CB 22.006 22.006 21.610 0.396 RESID 125 (A): H 8.638 8.638 8.228 0.410 RESID 126 (G): N 103.783 103.783 107.017 -3.234 RESID 126 (G): C 170.390 170.390 171.295 -0.905 RESID 126 (G): CA 46.410 46.410 45.098 1.312 RESID 126 (G): H 7.103 7.103 6.866 0.237 RESID 127 (I): N 118.306 118.306 114.977 3.329 RESID 127 (I): C 172.353 172.353 174.021 -1.668 RESID 127 (I): CA 58.593 58.593 60.316 -1.723 RESID 127 (I): CB 42.164 42.164 41.007 1.157 RESID 127 (I): H 8.564 8.564 8.057 0.507 RESID 128 (L): N 129.339 129.339 127.836 1.503 RESID 128 (L): C 173.613 173.613 176.332 -2.719 RESID 128 (L): CA 53.528 53.528 54.138 -0.610 RESID 128 (L): CB 46.804 46.804 43.448 3.356 RESID 128 (L): H 9.236 9.236 8.350 0.886 RESID 129 (Q): N 126.801 126.801 125.648 1.153 RESID 129 (Q): C 175.093 175.093 175.375 -0.282 RESID 129 (Q): CA 53.194 53.194 55.111 -1.917 RESID 129 (Q): CB 30.947 30.947 30.024 0.923 RESID 129 (Q): H 9.352 9.352 9.025 0.327 RESID 130 (E): N 126.822 126.822 123.373 3.449 RESID 130 (E): C 176.651 176.651 175.290 1.361 RESID 130 (E): CA 56.181 56.181 55.331 0.849 RESID 130 (E): CB 27.761 27.761 31.486 -3.725 RESID 130 (E): H 8.518 8.518 8.314 0.204 RESID 131 (L): N 126.031 126.031 123.735 2.296 RESID 131 (L): C 176.044 176.044 177.486 -1.442 RESID 131 (L): CA 55.175 55.175 55.830 -0.655 RESID 131 (L): CB 43.855 43.855 43.679 0.176 RESID 131 (L): H 8.708 8.708 8.732 -0.024 RESID 132 (S): N 113.049 113.049 112.221 0.828 RESID 132 (S): C 174.092 174.092 173.370 0.722 RESID 132 (S): CA 55.993 55.993 57.784 -1.791 RESID 132 (S): CB 64.945 64.945 64.120 0.825 RESID 132 (S): H 8.282 8.282 7.751 0.531 RESID 133 (K): C 176.346 176.346 175.670 0.676 RESID 133 (K): CA 58.497 58.497 56.764 1.732 RESID 133 (K): CB 31.009 31.009 31.206 -0.197 RESID 134 (N): N 110.795 110.795 116.743 -5.948 RESID 134 (N): C 173.897 173.897 173.896 0.001 RESID 134 (N): CA 53.578 53.578 53.456 0.122 RESID 134 (N): CB 40.830 40.830 41.571 -0.741 RESID 134 (N): H 7.761 7.761 8.326 -0.565 RESID 135 (A): N 122.181 122.181 119.737 2.444 RESID 135 (A): C 176.250 176.250 175.276 0.974 RESID 135 (A): CA 51.157 51.157 51.818 -0.661 RESID 135 (A): CB 22.133 22.133 21.304 0.829 RESID 135 (A): H 7.562 7.562 7.880 -0.318 RESID 136 (S): N 114.617 114.617 114.760 -0.143 RESID 136 (S): C 172.507 172.507 173.861 -1.354 RESID 136 (S): CA 56.164 56.164 56.492 -0.327 RESID 136 (S): CB 66.255 66.255 65.608 0.647 RESID 136 (S): H 8.717 8.717 8.487 0.230 RESID 137 (I): N 114.495 114.495 120.276 -5.781 RESID 137 (I): C 173.136 173.136 173.944 -0.808 RESID 137 (I): CA 58.420 58.420 60.389 -1.968 RESID 137 (I): CB 42.700 42.700 42.146 0.554 RESID 137 (I): H 8.592 8.592 8.763 -0.171 RESID 138 (E): N 122.016 122.016 124.537 -2.521 RESID 138 (E): C 173.792 173.792 175.722 -1.930 RESID 138 (E): CA 53.537 53.537 54.344 -0.807 RESID 138 (E): CB 35.118 35.118 32.170 2.948 RESID 138 (E): H 8.902 8.902 8.918 -0.016 RESID 139 (G): N 107.847 107.847 109.820 -1.973 RESID 139 (G): C 171.817 171.817 172.899 -1.082 RESID 139 (G): CA 44.070 44.070 45.343 -1.273 RESID 139 (G): H 8.485 8.485 8.232 0.253 RESID 140 (G): N 108.290 108.290 111.803 -3.513 RESID 140 (G): C 169.172 169.172 171.983 -2.811 RESID 140 (G): CA 45.714 45.714 45.846 -0.132 RESID 140 (G): H 7.841 7.841 8.750 -0.909 RESID 141 (Y): N 119.674 119.674 119.135 0.539 RESID 141 (Y): C 173.643 173.643 174.012 -0.369 RESID 141 (Y): CA 55.179 55.179 56.837 -1.658 RESID 141 (Y): CB 43.144 43.144 43.287 -0.143 RESID 141 (Y): H 8.726 8.726 8.702 0.024 RESID 142 (R): N 125.021 125.021 120.744 4.277 RESID 142 (R): C 173.533 173.533 173.207 0.326 RESID 142 (R): CA 53.813 53.813 54.964 -1.151 RESID 142 (R): CB 33.239 33.239 33.844 -0.605 RESID 142 (R): H 8.502 8.502 8.604 -0.102 RESID 143 (Y): N 128.805 128.805 124.614 4.191 RESID 143 (Y): C 173.475 173.475 174.999 -1.524 RESID 143 (Y): CA 56.428 56.428 56.266 0.162 RESID 143 (Y): CB 41.642 41.642 40.336 1.306 RESID 143 (Y): H 8.978 8.978 8.996 -0.018 RESID 144 (L): N 125.513 125.513 122.448 3.065 RESID 144 (L): C 175.370 175.370 175.115 0.255 RESID 144 (L): CA 52.893 52.893 54.118 -1.225 RESID 144 (L): CB 45.924 45.924 46.591 -0.667 RESID 144 (L): H 8.117 8.117 8.718 -0.601 RESID 145 (R): N 122.193 122.193 120.817 1.376 RESID 145 (R): C 175.452 175.452 175.127 0.325 RESID 145 (R): CA 54.077 54.077 54.303 -0.226 RESID 145 (R): CB 31.377 31.377 34.046 -2.669 RESID 145 (R): H 8.810 8.810 8.810 0.000 RESID 146 (T): C 172.708 172.708 173.388 -0.680 RESID 146 (T): CA 59.117 59.117 60.205 -1.088 RESID 146 (T): CB 70.345 70.345 70.748 -0.402 RESID 147 (N): N 120.236 120.236 118.230 2.006 RESID 147 (N): C 175.341 175.341 174.988 0.353 RESID 147 (N): CA 51.880 51.880 53.828 -1.948 RESID 147 (N): CB 38.462 38.462 38.443 0.019 RESID 147 (N): H 8.259 8.259 8.357 -0.098 RESID 148 (A): N 124.724 124.724 127.166 -2.442 RESID 148 (A): C 176.378 176.378 176.533 -0.155 RESID 148 (A): CA 52.179 52.179 51.860 0.319 RESID 148 (A): CB 18.626 18.626 19.737 -1.111 RESID 148 (A): H 8.256 8.256 8.282 -0.026 RESID 149 (S): N 115.670 115.670 117.378 -1.708 RESID 149 (S): C 174.123 174.123 174.464 -0.341 RESID 149 (S): CA 57.281 57.281 57.913 -0.632 RESID 149 (S): CB 64.685 64.685 63.503 1.182 RESID 149 (S): H 8.372 8.372 8.285 0.087 RESID 150 (T): N 115.292 115.292 119.659 -4.367 RESID 150 (T): C 173.858 173.858 173.232 0.626 RESID 150 (T): CA 61.189 61.189 62.666 -1.477 RESID 150 (T): CB 69.105 69.105 69.319 -0.214 RESID 150 (T): H 8.228 8.228 8.380 -0.152 RESID 151 (E): N 123.244 123.244 120.511 2.733 RESID 151 (E): C 176.121 176.121 176.635 -0.514 RESID 151 (E): CA 56.002 56.002 55.665 0.337 RESID 151 (E): CB 29.931 29.931 31.053 -1.122 RESID 151 (E): H 8.186 8.186 8.332 -0.146 RESID 152 (M): N 121.600 121.600 120.524 1.076 RESID 152 (M): C 175.810 175.810 176.044 -0.234 RESID 152 (M): CA 55.254 55.254 57.389 -2.135 RESID 152 (M): CB 33.247 33.247 32.844 0.403 RESID 152 (M): H 8.248 8.248 8.587 -0.339 RESID 153 (T): N 117.486 117.486 114.415 3.071 RESID 153 (T): C 172.907 172.907 172.457 0.450 RESID 153 (T): CA 59.365 59.365 58.814 0.551 RESID 153 (T): CB 69.366 69.366 68.654 0.712 RESID 153 (T): H 8.113 8.113 7.770 0.343 RESID 156 (G): C 174.620 174.620 174.147 0.473 RESID 156 (G): CA 45.280 45.280 45.025 0.255 RESID 157 (G): N 109.059 109.059 110.575 -1.516 RESID 157 (G): C 173.801 173.801 174.404 -0.603 RESID 157 (G): CA 44.929 44.929 45.757 -0.828 RESID 157 (G): H 8.175 8.175 9.003 -0.828 RESID 158 (N): N 118.630 118.630 117.835 0.795 RESID 158 (N): C 175.025 175.025 174.024 1.001 RESID 158 (N): CA 52.791 52.791 52.703 0.088 RESID 158 (N): CB 38.532 38.532 41.292 -2.760 RESID 158 (N): H 8.114 8.114 8.126 -0.012 RESID 159 (K): N 121.755 121.755 123.085 -1.330 RESID 159 (K): C 176.361 176.361 175.685 0.676 RESID 159 (K): CA 56.472 56.472 55.667 0.805 RESID 159 (K): CB 32.403 32.403 32.117 0.286 RESID 159 (K): H 8.169 8.169 8.516 -0.347 RESID 160 (L): N 123.084 123.084 125.347 -2.263 RESID 160 (L): C 177.408 177.408 177.172 0.236 RESID 160 (L): CA 55.162 55.162 54.726 0.436 RESID 160 (L): CB 42.690 42.690 41.303 1.387 RESID 160 (L): H 8.173 8.173 8.399 -0.226 RESID 161 (G): N 109.180 109.180 113.926 -4.746 RESID 161 (G): C 173.574 173.574 174.019 -0.445 RESID 161 (G): CA 44.877 44.877 45.435 -0.558 RESID 161 (G): H 8.117 8.117 8.569 -0.452 RESID 162 (S): N 115.719 115.719 114.570 1.149 RESID 162 (S): C 173.715 173.715 172.728 0.987 RESID 162 (S): CA 57.965 57.965 57.634 0.331 RESID 162 (S): CB 63.856 63.856 64.493 -0.637 RESID 162 (S): H 8.064 8.064 8.275 -0.211 RESID 163 (L): N 123.433 123.433 121.361 2.072 RESID 163 (L): C 175.609 175.609 175.203 0.406 RESID 163 (L): CA 54.385 54.385 54.281 0.104 RESID 163 (L): CB 43.046 43.046 43.001 0.045 RESID 163 (L): H 8.282 8.282 8.007 0.275 RESID 164 (D): N 122.223 122.223 122.046 0.177 RESID 164 (D): C 175.122 175.122 176.672 -1.550 RESID 164 (D): CA 53.400 53.400 53.872 -0.472 RESID 164 (D): CB 41.200 41.200 41.774 -0.574 RESID 164 (D): H 8.356 8.356 8.266 0.090 RESID 167 (S): C 172.472 172.472 173.563 -1.091 RESID 167 (S): CA 56.760 56.760 57.333 -0.573 RESID 168 (S): N 115.939 115.939 118.445 -2.506 RESID 168 (S): C 173.318 173.318 173.582 -0.264 RESID 168 (S): CA 56.763 56.763 57.861 -1.097 RESID 168 (S): CB 65.286 65.286 64.684 0.602 RESID 168 (S): H 8.678 8.678 8.635 0.043 RESID 169 (S): C 172.500 172.500 173.527 -1.027 RESID 169 (S): CA 56.569 56.569 58.065 -1.496 RESID 169 (S): CB 65.738 65.738 64.230 1.508 RESID 170 (Q): N 122.951 122.951 123.178 -0.227 RESID 170 (Q): C 174.697 174.697 174.987 -0.290 RESID 170 (Q): CA 54.038 54.038 54.986 -0.948 RESID 170 (Q): CB 32.383 32.383 33.484 -1.101 RESID 170 (Q): H 8.745 8.745 7.948 0.797 RESID 171 (F): N 125.628 125.628 120.008 5.620 RESID 171 (F): C 174.628 174.628 175.463 -0.835 RESID 171 (F): CA 56.200 56.200 57.332 -1.132 RESID 171 (F): CB 41.552 41.552 42.403 -0.851 RESID 171 (F): H 7.771 7.771 8.581 -0.810 RESID 172 (Y): N 121.558 121.558 120.670 0.888 RESID 172 (Y): C 171.727 171.727 174.370 -2.643 RESID 172 (Y): CA 56.046 56.046 57.030 -0.984 RESID 172 (Y): CB 42.439 42.439 42.163 0.276 RESID 172 (Y): H 8.696 8.696 9.175 -0.479 RESID 173 (L): N 119.230 119.230 122.159 -2.929 RESID 173 (L): C 176.352 176.352 174.829 1.523 RESID 173 (L): CA 52.743 52.743 54.299 -1.556 RESID 173 (L): CB 46.537 46.537 45.475 1.062 RESID 173 (L): H 8.971 8.971 8.160 0.811 RESID 174 (G): N 107.248 107.248 108.823 -1.575 RESID 174 (G): C 170.680 170.680 172.150 -1.470 RESID 174 (G): CA 44.920 44.920 46.192 -1.272 RESID 174 (G): H 9.085 9.085 8.949 0.136 RESID 175 (A): N 121.461 121.461 121.538 -0.077 RESID 175 (A): C 174.546 174.546 175.372 -0.826 RESID 175 (A): CA 50.312 50.312 50.372 -0.060 RESID 175 (A): CB 21.643 21.643 22.365 -0.722 RESID 175 (A): H 8.575 8.575 7.946 0.629 RESID 176 (N): N 117.370 117.370 116.827 0.543 RESID 176 (N): C 173.370 173.370 172.950 0.420 RESID 176 (N): CA 51.599 51.599 53.771 -2.172 RESID 176 (N): CB 41.957 41.957 43.219 -1.262 RESID 176 (N): H 8.762 8.762 8.430 0.333 RESID 177 (Y): N 122.724 122.724 126.542 -3.818 RESID 177 (Y): C 173.924 173.924 174.070 -0.146 RESID 177 (Y): CA 56.438 56.438 55.825 0.612 RESID 177 (Y): CB 42.401 42.401 40.203 2.198 RESID 177 (Y): H 9.570 9.570 9.212 0.358 RESID 178 (K): N 127.067 127.067 125.407 1.660 RESID 178 (K): C 174.336 174.336 174.343 -0.007 RESID 178 (K): CA 54.243 54.243 54.883 -0.640 RESID 178 (K): CB 33.951 33.951 32.886 1.065 RESID 178 (K): H 8.284 8.284 7.785 0.499 N HA C CA CB H RESID 4 (N): 2.350 ----- -0.049 -1.775 -0.212 0.001 RESID 5 (F): -3.632 ----- -1.682 -1.384 -0.970 0.411 RESID 6 (V): -1.217 ----- -0.049 -2.125 0.848 0.068 RESID 7 (G): -2.899 ----- -0.897 1.267 ----- -0.132 RESID 8 (L): 0.019 ----- 0.201 -0.920 0.716 0.649 RESID 9 (T): -1.537 ----- -0.389 -1.186 -0.520 0.662 RESID 10 (W): -5.561 ----- -0.396 0.556 -1.705 0.618 RESID 11 (G): -0.733 ----- -1.025 1.006 ----- -1.621 RESID 12 (E): -7.130 ----- 0.149 -1.814 -0.353 -0.625 RESID 13 (T): 1.839 ----- 1.255 0.745 0.020 0.109 RESID 14 (S): -0.791 ----- -0.643 -0.658 -0.415 0.524 RESID 15 (N): 1.760 ----- -0.612 -1.728 1.189 -0.074 RESID 16 (N): 1.109 ----- 1.372 0.014 -0.491 0.331 RESID 21 (K): ----- ----- 1.227 0.402 ----- ----- RESID 22 (S): -2.772 ----- 0.086 0.615 -0.472 -0.473 RESID 23 (L): -1.574 ----- 0.884 -0.010 0.026 -0.651 RESID 24 (N): -1.857 ----- -0.863 -0.771 -0.610 -0.375 RESID 25 (R): 1.775 ----- 0.390 -0.180 0.713 -0.160 RESID 26 (N): 3.969 ----- 0.615 -0.679 -0.051 -0.001 RESID 27 (L): -1.169 ----- 0.054 -0.152 -0.681 -0.168 RESID 28 (N): -0.969 ----- 0.109 -0.318 -0.813 0.091 RESID 29 (S): -3.480 ----- 0.078 -0.118 -0.543 -0.671 RESID 30 (P): ----- ----- 0.628 0.443 -0.616 ----- RESID 31 (N): 0.819 ----- 0.773 0.025 -0.516 -0.304 RESID 32 (L): 0.394 ----- 1.204 0.335 -1.022 0.172 RESID 33 (D): -4.878 ----- 0.441 -0.210 -0.409 -0.498 RESID 34 (K): 0.555 ----- 0.598 -0.857 -0.566 -0.420 RESID 35 (V): 2.944 ----- 1.124 0.033 0.402 0.245 RESID 36 (I): -2.903 ----- -0.181 -0.944 -0.402 -0.078 RESID 37 (D): -2.989 ----- 0.211 1.191 -0.788 -0.078 RESID 38 (N): 5.150 ----- 0.932 -0.423 -2.436 -0.219 RESID 39 (T): 3.219 ----- 1.779 1.262 -1.014 0.800 RESID 40 (G): 4.689 ----- 0.263 0.392 ----- 0.595 RESID 41 (T): 5.748 ----- -1.498 0.604 1.129 -0.107 RESID 42 (W): 2.589 ----- 0.223 0.650 0.300 -0.102 RESID 43 (G): 0.176 ----- -0.061 -0.608 ----- 0.289 RESID 44 (I): 3.007 ----- -1.139 -0.565 0.487 0.666 RESID 45 (R): 0.995 ----- 0.219 -1.593 -1.162 -0.195 RESID 46 (A): -7.833 ----- 0.361 -1.701 0.008 0.022 RESID 47 (G): -2.775 ----- -0.518 0.332 ----- -1.348 RESID 48 (Q): -0.019 ----- -1.127 -0.696 1.210 0.071 RESID 49 (Q): -1.177 ----- -1.611 -1.544 -0.009 0.013 RESID 50 (F): 3.922 ----- -0.595 -1.762 -2.263 -0.434 RESID 51 (E): -0.125 ----- 2.170 1.087 -1.089 0.035 RESID 52 (Q): -3.389 ----- 0.995 0.527 -0.276 -0.165 RESID 53 (G): 2.245 ----- -2.966 -0.456 ----- -0.768 RESID 54 (R): -5.285 ----- -1.079 -1.026 -2.265 -0.910 RESID 55 (Y): -7.107 ----- 0.225 -1.098 -1.616 -0.180 RESID 56 (Y): -4.149 ----- 0.670 -1.404 -1.451 -0.338 RESID 57 (A): -1.117 ----- -0.752 -1.277 -0.507 0.502 RESID 58 (T): -0.766 ----- 0.169 0.142 0.817 0.030 RESID 59 (Y): -2.935 ----- 0.160 -1.016 0.386 0.732 RESID 60 (E): -0.858 ----- -0.328 -1.947 -0.186 -0.156 RESID 61 (N): 0.746 ----- -0.326 -1.280 ----- -0.141 RESID 62 (I): ----- ----- 0.296 0.429 -0.027 ----- RESID 63 (S): -2.319 ----- -1.353 -2.328 0.685 -0.198 RESID 64 (D): -0.767 ----- 0.539 -1.162 0.409 -0.280 RESID 65 (T): 2.129 ----- 0.923 0.268 -2.400 0.566 RESID 66 (S): 2.710 ----- ----- -0.866 -0.181 -0.397 RESID 67 (S): ----- ----- 0.859 0.977 ----- ----- RESID 68 (G): -0.991 ----- 0.366 0.099 ----- 0.404 RESID 69 (N): -3.241 ----- -0.797 0.545 -0.915 -0.080 RESID 73 (Q): ----- ----- 0.210 -1.669 ----- ----- RESID 74 (Q): 4.982 ----- -0.379 -0.941 1.055 0.626 RESID 75 (N): -2.879 ----- 1.139 -2.661 -1.455 0.377 RESID 76 (L): -2.881 ----- 0.226 0.218 -0.536 0.858 RESID 77 (L): -0.241 ----- 0.502 -1.633 -1.943 1.098 RESID 78 (G): -2.445 ----- -1.439 -0.143 ----- 0.473 RESID 79 (S): -4.068 ----- -1.779 0.981 0.750 0.062 RESID 80 (Y): 2.525 ----- 0.138 1.506 3.537 -0.611 RESID 81 (D): 0.714 ----- -0.143 0.617 0.555 -0.328 RESID 82 (A): 0.097 ----- 0.807 -0.868 0.616 0.733 RESID 83 (F): -5.997 ----- 2.178 -3.203 0.694 -0.975 RESID 84 (L): 1.647 ----- -0.815 -1.128 -1.157 1.133 RESID 85 (P): ----- ----- -0.045 -0.598 -0.063 ----- RESID 86 (I): -8.204 ----- 0.460 -0.200 1.062 0.457 RESID 87 (G): -3.748 ----- 0.072 0.110 ----- -0.304 RESID 88 (D): 0.813 ----- 0.109 -1.200 -1.258 -0.186 RESID 89 (N): -0.318 ----- 1.120 -0.264 -0.317 -0.049 RESID 90 (N): -0.146 ----- -1.397 0.639 -1.857 0.038 RESID 91 (T): 1.759 ----- -0.035 -0.016 -1.124 -0.506 RESID 92 (K): 0.683 ----- -0.631 -0.721 0.853 0.637 RESID 93 (L): -6.333 ----- 0.746 -1.219 1.391 0.558 RESID 94 (F): -3.445 ----- -1.989 0.700 1.947 1.074 RESID 95 (G): -0.884 ----- -0.727 -0.925 ----- 0.057 RESID 96 (G): 1.277 ----- 0.495 1.243 ----- 0.030 RESID 97 (A): -2.477 ----- 1.917 0.146 1.176 0.753 RESID 98 (T): 5.718 ----- -0.422 1.465 1.788 0.512 RESID 99 (L): 4.949 ----- 1.126 -0.476 2.314 0.419 RESID 100 (G): -3.340 ----- -2.020 1.699 ----- 0.311 RESID 101 (L): 5.746 ----- -0.496 -1.790 1.031 0.321 RESID 102 (V): 1.595 ----- -0.759 -0.411 2.019 0.363 RESID 103 (K): -0.144 ----- 0.064 -0.570 1.271 1.080 RESID 104 (L): 4.016 ----- 0.265 -0.992 -0.297 0.199 RESID 105 (E): ----- ----- -0.262 -0.930 0.221 ----- RESID 106 (Q): 0.595 ----- 1.036 -0.086 -1.499 0.077 RESID 107 (D): 4.374 ----- 0.195 -0.124 0.635 -0.152 RESID 108 (G): -0.585 ----- -0.102 -0.388 ----- -0.249 RESID 109 (K): 1.007 ----- -0.203 -0.267 -0.444 -0.080 RESID 110 (G): -2.482 ----- -0.305 -0.475 ----- -0.212 RESID 111 (F): -5.849 ----- 0.081 -0.056 -0.124 -0.247 RESID 112 (K): -4.005 ----- -0.994 -0.341 -0.162 -0.457 RESID 113 (R): 0.005 ----- 0.055 -1.003 -0.322 -0.343 RESID 114 (D): 1.969 ----- -1.298 -0.423 -0.257 -0.014 RESID 115 (S): -3.114 ----- -1.227 -1.628 0.540 -0.533 RESID 116 (D): 2.308 ----- 0.755 -1.427 2.333 -0.156 RESID 117 (V): 1.963 ----- 1.310 -0.902 -0.447 0.676 RESID 118 (G): -3.581 ----- -0.112 -1.021 ----- 1.022 RESID 119 (Y): -8.161 ----- 0.614 -1.902 2.236 -0.398 RESID 120 (A): -7.381 ----- -0.069 -0.046 1.390 0.962 RESID 121 (A): -5.076 ----- 0.047 -1.770 0.793 0.534 RESID 122 (G): -0.758 ----- -0.836 0.293 ----- 0.747 RESID 123 (L): -1.842 ----- 0.200 -0.899 1.151 0.067 RESID 124 (Q): -3.425 ----- 0.073 -0.791 -5.923 -0.899 RESID 125 (A): -2.965 ----- 0.222 -1.714 0.396 0.410 RESID 126 (G): -3.234 ----- -0.905 1.312 ----- 0.237 RESID 127 (I): 3.329 ----- -1.668 -1.723 1.157 0.507 RESID 128 (L): 1.503 ----- -2.719 -0.610 3.356 0.886 RESID 129 (Q): 1.153 ----- -0.282 -1.917 0.923 0.327 RESID 130 (E): 3.449 ----- 1.361 0.849 -3.725 0.204 RESID 131 (L): 2.296 ----- -1.442 -0.655 0.176 -0.024 RESID 132 (S): 0.828 ----- 0.722 -1.791 0.825 0.531 RESID 133 (K): ----- ----- 0.676 1.732 -0.197 ----- RESID 134 (N): -5.948 ----- 0.001 0.122 -0.741 -0.565 RESID 135 (A): 2.444 ----- 0.974 -0.661 0.829 -0.318 RESID 136 (S): -0.143 ----- -1.354 -0.327 0.647 0.230 RESID 137 (I): -5.781 ----- -0.808 -1.968 0.554 -0.171 RESID 138 (E): -2.521 ----- -1.930 -0.807 2.948 -0.016 RESID 139 (G): -1.973 ----- -1.082 -1.273 ----- 0.253 RESID 140 (G): -3.513 ----- -2.811 -0.132 ----- -0.909 RESID 141 (Y): 0.539 ----- -0.369 -1.658 -0.143 0.024 RESID 142 (R): 4.277 ----- 0.326 -1.151 -0.605 -0.102 RESID 143 (Y): 4.191 ----- -1.524 0.162 1.306 -0.018 RESID 144 (L): 3.065 ----- 0.255 -1.225 -0.667 -0.601 RESID 145 (R): 1.376 ----- 0.325 -0.226 -2.669 0.000 RESID 146 (T): ----- ----- -0.680 -1.088 -0.402 ----- RESID 147 (N): 2.006 ----- 0.353 -1.948 0.019 -0.098 RESID 148 (A): -2.442 ----- -0.155 0.319 -1.111 -0.026 RESID 149 (S): -1.708 ----- -0.341 -0.632 1.182 0.087 RESID 150 (T): -4.367 ----- 0.626 -1.477 -0.214 -0.152 RESID 151 (E): 2.733 ----- -0.514 0.337 -1.122 -0.146 RESID 152 (M): 1.076 ----- -0.234 -2.135 0.403 -0.339 RESID 153 (T): 3.071 ----- 0.450 0.551 0.712 0.343 RESID 156 (G): ----- ----- 0.473 0.255 ----- ----- RESID 157 (G): -1.516 ----- -0.603 -0.828 ----- -0.828 RESID 158 (N): 0.795 ----- 1.001 0.088 -2.760 -0.012 RESID 159 (K): -1.330 ----- 0.676 0.805 0.286 -0.347 RESID 160 (L): -2.263 ----- 0.236 0.436 1.387 -0.226 RESID 161 (G): -4.746 ----- -0.445 -0.558 ----- -0.452 RESID 162 (S): 1.149 ----- 0.987 0.331 -0.637 -0.211 RESID 163 (L): 2.072 ----- 0.406 0.104 0.045 0.275 RESID 164 (D): 0.177 ----- -1.550 -0.472 -0.574 0.090 RESID 167 (S): ----- ----- -1.091 -0.573 ----- ----- RESID 168 (S): -2.506 ----- -0.264 -1.097 0.602 0.043 RESID 169 (S): ----- ----- -1.027 -1.496 1.508 ----- RESID 170 (Q): -0.227 ----- -0.290 -0.948 -1.101 0.797 RESID 171 (F): 5.620 ----- -0.835 -1.132 -0.851 -0.810 RESID 172 (Y): 0.888 ----- -2.643 -0.984 0.276 -0.479 RESID 173 (L): -2.929 ----- 1.523 -1.556 1.062 0.811 RESID 174 (G): -1.575 ----- -1.470 -1.272 ----- 0.136 RESID 175 (A): -0.077 ----- -0.826 -0.060 -0.722 0.629 RESID 176 (N): 0.543 ----- 0.420 -2.172 -1.262 0.333 RESID 177 (Y): -3.818 ----- -0.146 0.612 2.198 0.358 RESID 178 (K): 1.660 ----- -0.007 -0.640 1.065 0.499 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 153 Average Difference: 0.574 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 164 Average Difference: 0.110 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 165 Average Difference: 0.501 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 137 Average Difference: 0.050 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 153 Average Difference: -0.048 +/- 0.496 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 118.895 0.872 RESID 3 (D): C 175.809 175.809 175.161 0.648 RESID 3 (D): CA 53.303 53.303 52.956 0.347 RESID 3 (D): CB 42.915 42.915 44.158 -1.243 RESID 3 (D): H 8.443 8.443 8.501 -0.058 RESID 4 (N): N 123.667 123.667 119.054 4.613 RESID 4 (N): C 174.736 174.736 174.070 0.666 RESID 4 (N): CA 52.911 52.911 53.113 -0.202 RESID 4 (N): CB 39.160 39.160 40.752 -1.593 RESID 4 (N): H 8.923 8.923 8.713 0.210 RESID 5 (F): N 118.447 118.447 123.682 -5.235 RESID 5 (F): C 172.331 172.331 173.576 -1.245 RESID 5 (F): CA 56.052 56.052 57.422 -1.370 RESID 5 (F): CB 42.863 42.863 43.785 -0.922 RESID 5 (F): H 8.910 8.910 8.434 0.476 RESID 6 (V): N 116.195 116.195 118.682 -2.487 RESID 6 (V): C 174.144 174.144 174.327 -0.183 RESID 6 (V): CA 58.529 58.529 60.000 -1.471 RESID 6 (V): CB 35.818 35.818 34.490 1.328 RESID 6 (V): H 8.903 8.903 8.766 0.137 RESID 7 (G): N 110.150 110.150 113.460 -3.310 RESID 7 (G): C 170.825 170.825 171.941 -1.116 RESID 7 (G): CA 46.218 46.218 45.417 0.800 RESID 7 (G): H 8.670 8.670 8.909 -0.239 RESID 8 (L): N 120.059 120.059 119.089 0.970 RESID 8 (L): C 175.596 175.596 174.840 0.756 RESID 8 (L): CA 52.933 52.933 54.227 -1.294 RESID 8 (L): CB 47.663 47.663 47.011 0.652 RESID 8 (L): H 8.562 8.562 8.075 0.487 RESID 9 (T): N 112.180 112.180 115.733 -3.553 RESID 9 (T): C 172.942 172.942 172.571 0.371 RESID 9 (T): CA 59.539 59.539 61.702 -2.163 RESID 9 (T): CB 70.735 70.735 71.038 -0.303 RESID 9 (T): H 9.114 9.114 8.352 0.762 RESID 10 (W): N 121.476 121.476 130.915 -9.439 RESID 10 (W): C 174.622 174.622 174.754 -0.132 RESID 10 (W): CA 56.418 56.418 54.856 1.562 RESID 10 (W): CB 31.877 31.877 32.571 -0.693 RESID 10 (W): H 9.022 9.022 8.315 0.707 RESID 11 (G): N 112.750 112.750 115.002 -2.252 RESID 11 (G): C 171.655 171.655 172.206 -0.551 RESID 11 (G): CA 44.940 44.940 43.821 1.119 RESID 11 (G): H 7.798 7.798 9.800 -2.002 RESID 12 (E): N 117.292 117.292 119.913 -2.621 RESID 12 (E): C 175.810 175.810 174.976 0.834 RESID 12 (E): CA 53.743 53.743 55.766 -2.023 RESID 12 (E): CB 31.361 31.361 33.830 -2.469 RESID 12 (E): H 8.223 8.223 8.569 -0.346 RESID 13 (T): N 123.477 123.477 116.731 6.746 RESID 13 (T): C 174.233 174.233 173.961 0.272 RESID 13 (T): CA 61.872 61.872 60.534 1.338 RESID 13 (T): CB 69.374 69.374 69.486 -0.112 RESID 13 (T): H 8.722 8.722 8.448 0.274 RESID 14 (S): N 122.220 122.220 121.433 0.787 RESID 14 (S): C 173.577 173.577 174.937 -1.360 RESID 14 (S): CA 56.934 56.934 57.708 -0.774 RESID 14 (S): CB 64.249 64.249 64.927 -0.678 RESID 14 (S): H 9.225 9.225 8.492 0.733 RESID 15 (N): N 125.159 125.159 123.191 1.968 RESID 15 (N): C 174.673 174.673 175.763 -1.090 RESID 15 (N): CA 51.888 51.888 54.751 -2.863 RESID 15 (N): CB 39.777 39.777 38.587 1.190 RESID 15 (N): H 8.745 8.745 8.767 -0.022 RESID 16 (N): N 120.330 120.330 119.112 1.218 RESID 16 (N): C 175.886 175.886 174.556 1.330 RESID 16 (N): CA 52.780 52.780 53.225 -0.445 RESID 16 (N): CB 38.595 38.595 39.640 -1.045 RESID 16 (N): H 8.494 8.494 8.197 0.297 RESID 21 (K): C 176.705 176.705 176.860 -0.155 RESID 21 (K): CA 56.683 56.683 56.663 0.020 RESID 22 (S): N 115.966 115.966 114.404 1.562 RESID 22 (S): C 174.564 174.564 175.071 -0.507 RESID 22 (S): CA 58.149 58.149 57.725 0.424 RESID 22 (S): CB 63.308 63.308 64.366 -1.058 RESID 22 (S): H 8.053 8.053 7.914 0.139 RESID 23 (L): N 123.751 123.751 122.794 0.957 RESID 23 (L): C 176.968 176.968 177.208 -0.240 RESID 23 (L): CA 55.269 55.269 56.022 -0.752 RESID 23 (L): CB 42.334 42.334 42.357 -0.023 RESID 23 (L): H 8.006 8.006 8.613 -0.607 RESID 24 (N): N 118.937 118.937 117.069 1.868 RESID 24 (N): C 175.119 175.119 174.350 0.769 RESID 24 (N): CA 52.993 52.993 53.606 -0.613 RESID 24 (N): CB 38.255 38.255 39.377 -1.122 RESID 24 (N): H 8.136 8.136 8.362 -0.226 RESID 25 (R): N 121.500 121.500 119.002 2.498 RESID 25 (R): C 175.849 175.849 175.350 0.499 RESID 25 (R): CA 56.368 56.368 55.070 1.298 RESID 25 (R): CB 30.366 30.366 32.166 -1.800 RESID 25 (R): H 8.097 8.097 8.254 -0.157 RESID 26 (N): N 119.196 119.196 118.562 0.634 RESID 26 (N): C 175.122 175.122 173.794 1.328 RESID 26 (N): CA 53.061 53.061 53.891 -0.829 RESID 26 (N): CB 38.291 38.291 37.736 0.555 RESID 26 (N): H 8.278 8.278 8.886 -0.608 RESID 27 (L): N 122.352 122.352 123.273 -0.921 RESID 27 (L): C 176.903 176.903 176.841 0.062 RESID 27 (L): CA 55.326 55.326 56.865 -1.540 RESID 27 (L): CB 42.186 42.186 42.677 -0.491 RESID 27 (L): H 7.992 7.992 8.576 -0.584 RESID 28 (N): N 118.444 118.444 116.201 2.243 RESID 28 (N): C 174.754 174.754 175.604 -0.850 RESID 28 (N): CA 52.960 52.960 53.403 -0.443 RESID 28 (N): CB 38.419 38.419 38.959 -0.540 RESID 28 (N): H 8.216 8.216 8.159 0.057 RESID 29 (S): N 116.471 116.471 117.457 -0.986 RESID 29 (S): C 172.778 172.778 172.829 -0.051 RESID 29 (S): CA 55.982 55.982 56.773 -0.791 RESID 29 (S): CB 63.179 63.179 63.330 -0.151 RESID 29 (S): H 7.833 7.833 8.048 -0.215 RESID 30 (P): C 176.535 176.535 176.164 0.371 RESID 30 (P): CA 63.458 63.458 62.574 0.884 RESID 30 (P): CB 31.672 31.672 32.544 -0.872 RESID 31 (N): N 118.189 118.189 116.361 1.828 RESID 31 (N): C 175.075 175.075 174.692 0.383 RESID 31 (N): CA 53.051 53.051 53.163 -0.112 RESID 31 (N): CB 38.277 38.277 38.871 -0.594 RESID 31 (N): H 8.231 8.231 8.472 -0.241 RESID 32 (L): N 122.838 122.838 120.198 2.640 RESID 32 (L): C 176.800 176.800 175.222 1.578 RESID 32 (L): CA 55.107 55.107 55.595 -0.488 RESID 32 (L): CB 42.291 42.291 44.214 -1.923 RESID 32 (L): H 8.011 8.011 7.466 0.545 RESID 33 (D): N 120.740 120.740 121.005 -0.265 RESID 33 (D): C 175.863 175.863 176.041 -0.178 RESID 33 (D): CA 54.331 54.331 55.344 -1.013 RESID 33 (D): CB 40.758 40.758 40.320 0.438 RESID 33 (D): H 8.151 8.151 8.757 -0.606 RESID 34 (K): N 120.746 120.746 120.988 -0.242 RESID 34 (K): C 175.912 175.912 177.346 -1.434 RESID 34 (K): CA 55.865 55.865 58.097 -2.232 RESID 34 (K): CB 32.738 32.738 33.011 -0.273 RESID 34 (K): H 7.933 7.933 8.474 -0.541 RESID 35 (V): N 121.590 121.590 113.957 7.633 RESID 35 (V): C 175.691 175.691 175.515 0.176 RESID 35 (V): CA 62.186 62.186 62.045 0.141 RESID 35 (V): CB 32.591 32.591 32.798 -0.207 RESID 35 (V): H 7.995 7.995 7.866 0.129 RESID 36 (I): N 124.025 124.025 116.093 7.932 RESID 36 (I): C 175.266 175.266 173.683 1.583 RESID 36 (I): CA 60.495 60.495 60.492 0.003 RESID 36 (I): CB 38.489 38.489 39.488 -0.999 RESID 36 (I): H 8.034 8.034 7.438 0.596 RESID 37 (D): N 125.860 125.860 121.555 4.305 RESID 37 (D): C 175.014 175.014 174.538 0.476 RESID 37 (D): CA 53.719 53.719 53.922 -0.203 RESID 37 (D): CB 41.755 41.755 41.877 -0.122 RESID 37 (D): H 8.190 8.190 8.400 -0.210 RESID 38 (N): N 120.770 120.770 121.664 -0.894 RESID 38 (N): C 174.821 174.821 174.817 0.004 RESID 38 (N): CA 53.157 53.157 53.738 -0.581 RESID 38 (N): CB 38.663 38.663 40.827 -2.164 RESID 38 (N): H 8.334 8.334 8.551 -0.217 RESID 39 (T): N 115.976 115.976 116.351 -0.375 RESID 39 (T): C 175.226 175.226 175.191 0.035 RESID 39 (T): CA 62.215 62.215 61.402 0.813 RESID 39 (T): CB 69.618 69.618 70.108 -0.490 RESID 39 (T): H 8.508 8.508 8.762 -0.254 RESID 40 (G): N 115.818 115.818 111.513 4.305 RESID 40 (G): C 172.862 172.862 173.107 -0.245 RESID 40 (G): CA 46.168 46.168 45.439 0.729 RESID 40 (G): H 8.819 8.819 8.311 0.508 RESID 41 (T): N 119.787 119.787 114.889 4.898 RESID 41 (T): C 172.914 172.914 173.131 -0.217 RESID 41 (T): CA 61.321 61.321 61.772 -0.451 RESID 41 (T): CB 71.499 71.499 70.803 0.696 RESID 41 (T): H 8.117 8.117 8.459 -0.342 RESID 42 (W): N 128.090 128.090 129.746 -1.656 RESID 42 (W): C 174.627 174.627 174.925 -0.298 RESID 42 (W): CA 55.122 55.122 55.868 -0.746 RESID 42 (W): CB 31.905 31.905 32.952 -1.047 RESID 42 (W): H 8.178 8.178 8.765 -0.587 RESID 43 (G): N 109.883 109.883 111.623 -1.740 RESID 43 (G): C 172.317 172.317 171.795 0.522 RESID 43 (G): CA 44.176 44.176 45.078 -0.902 RESID 43 (G): H 8.892 8.892 8.400 0.492 RESID 44 (I): N 118.005 118.005 119.132 -1.127 RESID 44 (I): C 173.071 173.071 174.346 -1.275 RESID 44 (I): CA 58.606 58.606 60.197 -1.591 RESID 44 (I): CB 42.130 42.130 41.476 0.654 RESID 44 (I): H 8.879 8.879 7.666 1.213 RESID 45 (R): N 120.855 120.855 121.194 -0.339 RESID 45 (R): C 174.942 174.942 174.643 0.299 RESID 45 (R): CA 52.889 52.889 54.110 -1.221 RESID 45 (R): CB 33.952 33.952 34.565 -0.613 RESID 45 (R): H 8.708 8.708 9.060 -0.352 RESID 46 (A): N 119.127 119.127 127.191 -8.064 RESID 46 (A): C 175.693 175.693 175.349 0.344 RESID 46 (A): CA 50.620 50.620 52.262 -1.642 RESID 46 (A): CB 21.782 21.782 21.654 0.129 RESID 46 (A): H 8.419 8.419 8.324 0.095 RESID 47 (G): N 107.350 107.350 110.148 -2.798 RESID 47 (G): C 171.353 171.353 172.446 -1.093 RESID 47 (G): CA 45.630 45.630 46.317 -0.687 RESID 47 (G): H 7.819 7.819 9.343 -1.524 RESID 48 (Q): N 118.061 118.061 119.506 -1.445 RESID 48 (Q): C 173.671 173.671 173.596 0.075 RESID 48 (Q): CA 54.365 54.365 54.453 -0.088 RESID 48 (Q): CB 32.912 32.912 34.066 -1.154 RESID 48 (Q): H 8.483 8.483 8.302 0.181 RESID 49 (Q): N 122.691 122.691 121.321 1.370 RESID 49 (Q): C 173.291 173.291 173.854 -0.563 RESID 49 (Q): CA 54.593 54.593 55.047 -0.454 RESID 49 (Q): CB 30.750 30.750 31.488 -0.738 RESID 49 (Q): H 9.319 9.319 8.906 0.413 RESID 50 (F): N 126.379 126.379 127.443 -1.064 RESID 50 (F): C 175.918 175.918 175.946 -0.028 RESID 50 (F): CA 55.013 55.013 56.578 -1.565 RESID 50 (F): CB 39.974 39.974 41.614 -1.640 RESID 50 (F): H 8.781 8.781 9.092 -0.311 RESID 51 (E): N 121.087 121.087 124.104 -3.017 RESID 51 (E): C 178.452 178.452 176.978 1.474 RESID 51 (E): CA 60.435 60.435 59.804 0.631 RESID 51 (E): CB 28.686 28.686 29.614 -0.928 RESID 51 (E): H 8.975 8.975 9.076 -0.101 RESID 52 (Q): N 111.198 111.198 116.466 -5.268 RESID 52 (Q): C 176.031 176.031 175.163 0.868 RESID 52 (Q): CA 55.836 55.836 55.310 0.525 RESID 52 (Q): CB 28.617 28.617 29.525 -0.908 RESID 52 (Q): H 7.955 7.955 8.269 -0.314 RESID 53 (G): N 110.800 110.800 108.012 2.788 RESID 53 (G): C 169.076 169.076 171.627 -2.551 RESID 53 (G): CA 45.303 45.303 45.914 -0.611 RESID 53 (G): H 6.696 6.696 7.995 -1.299 RESID 54 (R): N 111.857 111.857 124.733 -12.876 RESID 54 (R): C 172.397 172.397 174.179 -1.782 RESID 54 (R): CA 54.227 54.227 54.322 -0.095 RESID 54 (R): CB 31.755 31.755 33.097 -1.342 RESID 54 (R): H 8.216 8.216 8.876 -0.660 RESID 55 (Y): N 116.379 116.379 123.126 -6.747 RESID 55 (Y): C 175.461 175.461 175.595 -0.134 RESID 55 (Y): CA 55.296 55.296 54.126 1.171 RESID 55 (Y): CB 41.539 41.539 41.367 0.172 RESID 55 (Y): H 8.477 8.477 8.939 -0.462 RESID 56 (Y): N 114.651 114.651 114.768 -0.117 RESID 56 (Y): C 173.431 173.431 173.003 0.428 RESID 56 (Y): CA 55.886 55.886 57.319 -1.433 RESID 56 (Y): CB 37.595 37.595 38.970 -1.375 RESID 56 (Y): H 8.221 8.221 8.314 -0.093 RESID 57 (A): N 125.460 125.460 126.082 -0.622 RESID 57 (A): C 175.737 175.737 176.598 -0.861 RESID 57 (A): CA 49.148 49.148 50.324 -1.176 RESID 57 (A): CB 20.777 20.777 21.149 -0.372 RESID 57 (A): H 9.034 9.034 8.395 0.639 RESID 58 (T): N 116.923 116.923 117.059 -0.136 RESID 58 (T): C 173.462 173.462 173.684 -0.222 RESID 58 (T): CA 61.458 61.458 60.919 0.539 RESID 58 (T): CB 71.683 71.683 70.727 0.956 RESID 58 (T): H 8.907 8.907 8.584 0.323 RESID 59 (Y): N 126.784 126.784 127.489 -0.705 RESID 59 (Y): C 173.954 173.954 175.443 -1.489 RESID 59 (Y): CA 55.682 55.682 58.132 -2.450 RESID 59 (Y): CB 41.320 41.320 38.715 2.605 RESID 59 (Y): H 8.974 8.974 8.316 0.658 RESID 60 (E): N 124.211 124.211 122.755 1.456 RESID 60 (E): C 173.989 173.989 175.826 -1.837 RESID 60 (E): CA 52.924 52.924 54.600 -1.676 RESID 60 (E): CB 33.742 33.742 33.054 0.688 RESID 60 (E): H 8.049 8.049 8.633 -0.584 RESID 61 (N): N 118.358 118.358 117.630 0.728 RESID 61 (N): C 173.609 173.609 173.542 0.067 RESID 61 (N): CA 52.281 52.281 52.483 -0.202 RESID 61 (N): H 8.155 8.155 8.590 -0.435 RESID 62 (I): C 174.902 174.902 174.797 0.105 RESID 62 (I): CA 60.980 60.980 61.205 -0.224 RESID 62 (I): CB 40.772 40.772 38.633 2.139 RESID 63 (S): N 121.368 121.368 122.567 -1.199 RESID 63 (S): C 173.027 173.027 173.577 -0.550 RESID 63 (S): CA 57.295 57.295 58.058 -0.763 RESID 63 (S): CB 64.306 64.306 64.657 -0.351 RESID 63 (S): H 8.339 8.339 8.633 -0.294 RESID 64 (D): N 124.300 124.300 124.405 -0.105 RESID 64 (D): C 176.570 176.570 175.587 0.983 RESID 64 (D): CA 53.291 53.291 54.342 -1.051 RESID 64 (D): CB 42.484 42.484 42.397 0.087 RESID 64 (D): H 8.596 8.596 8.621 -0.025 RESID 65 (T): N 116.756 116.756 117.964 -1.208 RESID 65 (T): C 175.975 175.975 175.055 0.920 RESID 65 (T): CA 61.608 61.608 63.623 -2.015 RESID 65 (T): CB 68.856 68.856 69.143 -0.287 RESID 65 (T): H 8.581 8.581 8.172 0.409 RESID 66 (S): N 119.276 119.276 121.491 -2.215 RESID 66 (S): CA 59.728 59.728 60.329 -0.601 RESID 66 (S): CB 63.514 63.514 63.233 0.281 RESID 66 (S): H 8.492 8.492 8.817 -0.325 RESID 67 (S): C 175.122 175.122 174.886 0.236 RESID 67 (S): CA 58.554 58.554 59.236 -0.681 RESID 68 (G): N 110.266 110.266 110.932 -0.666 RESID 68 (G): C 173.832 173.832 173.108 0.724 RESID 68 (G): CA 45.207 45.207 44.800 0.407 RESID 68 (G): H 8.184 8.184 8.045 0.139 RESID 69 (N): N 118.584 118.584 119.254 -0.670 RESID 69 (N): C 174.239 174.239 174.430 -0.191 RESID 69 (N): CA 52.730 52.730 52.651 0.079 RESID 69 (N): CB 38.938 38.938 40.929 -1.991 RESID 69 (N): H 7.972 7.972 8.413 -0.441 RESID 73 (Q): C 173.610 173.610 174.425 -0.815 RESID 73 (Q): CA 53.449 53.449 55.427 -1.978 RESID 74 (Q): N 123.659 123.659 119.537 4.122 RESID 74 (Q): C 173.276 173.276 173.493 -0.217 RESID 74 (Q): CA 53.544 53.544 54.789 -1.245 RESID 74 (Q): CB 34.344 34.344 32.204 2.140 RESID 74 (Q): H 8.697 8.697 8.418 0.279 RESID 75 (N): N 118.720 118.720 122.640 -3.920 RESID 75 (N): C 173.733 173.733 173.437 0.296 RESID 75 (N): CA 50.269 50.269 52.475 -2.206 RESID 75 (N): CB 40.070 40.070 41.614 -1.544 RESID 75 (N): H 8.295 8.295 8.295 -0.000 RESID 76 (L): N 124.353 124.353 127.203 -2.850 RESID 76 (L): C 174.267 174.267 174.678 -0.411 RESID 76 (L): CA 53.916 53.916 54.102 -0.186 RESID 76 (L): CB 44.633 44.633 42.845 1.788 RESID 76 (L): H 8.847 8.847 8.119 0.728 RESID 77 (L): N 124.437 124.437 123.853 0.584 RESID 77 (L): C 175.188 175.188 175.400 -0.212 RESID 77 (L): CA 52.934 52.934 53.630 -0.696 RESID 77 (L): CB 45.115 45.115 46.077 -0.962 RESID 77 (L): H 9.222 9.222 7.853 1.369 RESID 78 (G): N 107.288 107.288 110.152 -2.864 RESID 78 (G): C 171.733 171.733 173.184 -1.451 RESID 78 (G): CA 44.160 44.160 44.173 -0.013 RESID 78 (G): H 9.132 9.132 8.998 0.134 RESID 79 (S): N 117.437 117.437 121.514 -4.077 RESID 79 (S): C 171.279 171.279 172.694 -1.415 RESID 79 (S): CA 57.272 57.272 58.144 -0.872 RESID 79 (S): CB 65.596 65.596 63.813 1.783 RESID 79 (S): H 8.210 8.210 8.337 -0.127 RESID 80 (Y): N 122.901 122.901 126.691 -3.790 RESID 80 (Y): C 173.757 173.757 174.230 -0.473 RESID 80 (Y): CA 56.243 56.243 56.115 0.128 RESID 80 (Y): CB 42.570 42.570 40.719 1.851 RESID 80 (Y): H 8.092 8.092 9.304 -1.212 RESID 81 (D): N 122.808 122.808 121.275 1.533 RESID 81 (D): C 173.607 173.607 173.788 -0.181 RESID 81 (D): CA 52.665 52.665 52.702 -0.037 RESID 81 (D): CB 45.787 45.787 44.514 1.273 RESID 81 (D): H 8.268 8.268 9.112 -0.844 RESID 82 (A): N 121.201 121.201 121.245 -0.044 RESID 82 (A): C 177.094 177.094 176.598 0.496 RESID 82 (A): CA 49.745 49.745 50.673 -0.928 RESID 82 (A): CB 21.511 21.511 21.308 0.203 RESID 82 (A): H 8.931 8.931 8.154 0.777 RESID 83 (F): N 116.305 116.305 121.667 -5.362 RESID 83 (F): C 176.299 176.299 174.028 2.271 RESID 83 (F): CA 52.664 52.664 54.749 -2.085 RESID 83 (F): CB 42.121 42.121 40.884 1.237 RESID 83 (F): H 7.404 7.404 8.727 -1.323 RESID 84 (L): N 122.208 122.208 119.658 2.550 RESID 84 (L): C 173.599 173.599 174.524 -0.925 RESID 84 (L): CA 51.874 51.874 52.089 -0.215 RESID 84 (L): CB 45.366 45.366 46.061 -0.695 RESID 84 (L): H 9.049 9.049 8.218 0.831 RESID 85 (P): C 175.877 175.877 176.150 -0.273 RESID 85 (P): CA 63.041 63.041 62.744 0.297 RESID 85 (P): CB 31.486 31.486 31.052 0.434 RESID 86 (I): N 119.588 119.588 126.359 -6.771 RESID 86 (I): C 175.749 175.749 176.422 -0.673 RESID 86 (I): CA 59.267 59.267 60.516 -1.249 RESID 86 (I): CB 39.835 39.835 37.392 2.443 RESID 86 (I): H 8.205 8.205 8.480 -0.275 RESID 87 (G): N 112.396 112.396 115.845 -3.449 RESID 87 (G): C 174.218 174.218 173.623 0.595 RESID 87 (G): CA 45.692 45.692 46.130 -0.438 RESID 87 (G): H 8.364 8.364 8.890 -0.526 RESID 88 (D): N 122.109 122.109 123.254 -1.145 RESID 88 (D): C 175.839 175.839 176.362 -0.523 RESID 88 (D): CA 53.535 53.535 55.216 -1.681 RESID 88 (D): CB 41.132 41.132 42.803 -1.671 RESID 88 (D): H 8.249 8.249 8.549 -0.300 RESID 89 (N): N 116.308 116.308 117.872 -1.564 RESID 89 (N): C 175.100 175.100 174.308 0.792 RESID 89 (N): CA 53.922 53.922 52.661 1.261 RESID 89 (N): CB 38.183 38.183 39.550 -1.367 RESID 89 (N): H 8.449 8.449 7.744 0.705 RESID 90 (N): N 115.987 115.987 115.072 0.915 RESID 90 (N): C 173.909 173.909 174.774 -0.865 RESID 90 (N): CA 54.386 54.386 54.845 -0.459 RESID 90 (N): CB 37.657 37.657 37.787 -0.130 RESID 90 (N): H 8.477 8.477 8.483 -0.006 RESID 91 (T): N 116.991 116.991 114.985 2.006 RESID 91 (T): C 173.763 173.763 172.877 0.886 RESID 91 (T): CA 62.170 62.170 62.737 -0.567 RESID 91 (T): CB 68.706 68.706 70.119 -1.413 RESID 91 (T): H 7.600 7.600 7.490 0.110 RESID 92 (K): N 124.349 124.349 126.646 -2.297 RESID 92 (K): C 175.815 175.815 176.649 -0.834 RESID 92 (K): CA 54.406 54.406 54.857 -0.451 RESID 92 (K): CB 34.498 34.498 33.651 0.847 RESID 92 (K): H 9.249 9.249 8.515 0.734 RESID 93 (L): N 123.462 123.462 128.966 -5.504 RESID 93 (L): C 176.260 176.260 175.817 0.443 RESID 93 (L): CA 53.829 53.829 55.408 -1.579 RESID 93 (L): CB 43.614 43.614 42.070 1.544 RESID 93 (L): H 8.650 8.650 8.084 0.566 RESID 94 (F): N 119.497 119.497 122.182 -2.685 RESID 94 (F): C 173.154 173.154 175.177 -2.023 RESID 94 (F): CA 55.136 55.136 54.519 0.617 RESID 94 (F): CB 44.093 44.093 42.188 1.905 RESID 94 (F): H 8.485 8.485 7.444 1.041 RESID 95 (G): N 105.945 105.945 107.181 -1.236 RESID 95 (G): C 171.815 171.815 172.630 -0.815 RESID 95 (G): CA 44.382 44.382 45.434 -1.052 RESID 95 (G): H 8.256 8.256 8.206 0.050 RESID 96 (G): N 110.432 110.432 110.435 -0.003 RESID 96 (G): C 171.826 171.826 172.118 -0.292 RESID 96 (G): CA 46.886 46.886 46.154 0.732 RESID 96 (G): H 9.005 9.005 9.079 -0.074 RESID 97 (A): N 117.509 117.509 121.980 -4.471 RESID 97 (A): C 176.928 176.928 175.381 1.547 RESID 97 (A): CA 49.401 49.401 50.280 -0.879 RESID 97 (A): CB 23.425 23.425 22.493 0.932 RESID 97 (A): H 8.039 8.039 8.836 -0.797 RESID 98 (T): N 118.891 118.891 110.253 8.638 RESID 98 (T): C 172.492 172.492 173.433 -0.941 RESID 98 (T): CA 61.730 61.730 60.236 1.494 RESID 98 (T): CB 73.046 73.046 72.124 0.922 RESID 98 (T): H 8.379 8.379 8.174 0.205 RESID 99 (L): N 124.958 124.958 121.873 3.085 RESID 99 (L): C 175.753 175.753 175.423 0.330 RESID 99 (L): CA 53.474 53.474 55.411 -1.937 RESID 99 (L): CB 47.243 47.243 46.535 0.708 RESID 99 (L): H 8.880 8.880 8.723 0.157 RESID 100 (G): N 106.645 106.645 110.748 -4.103 RESID 100 (G): C 169.886 169.886 172.029 -2.143 RESID 100 (G): CA 46.631 46.631 44.795 1.836 RESID 100 (G): H 8.635 8.635 7.954 0.681 RESID 101 (L): N 121.823 121.823 115.309 6.514 RESID 101 (L): C 174.876 174.876 174.827 0.049 RESID 101 (L): CA 53.071 53.071 54.599 -1.528 RESID 101 (L): CB 46.646 46.646 45.301 1.345 RESID 101 (L): H 9.088 9.088 8.709 0.379 RESID 102 (V): N 118.857 118.857 122.480 -3.623 RESID 102 (V): C 174.015 174.015 175.392 -1.377 RESID 102 (V): CA 59.666 59.666 61.411 -1.745 RESID 102 (V): CB 35.406 35.406 32.797 2.609 RESID 102 (V): H 8.291 8.291 8.353 -0.062 RESID 103 (K): N 126.552 126.552 127.303 -0.751 RESID 103 (K): C 174.712 174.712 174.632 0.080 RESID 103 (K): CA 54.433 54.433 54.896 -0.463 RESID 103 (K): CB 35.733 35.733 35.953 -0.220 RESID 103 (K): H 9.141 9.141 7.957 1.184 RESID 104 (L): N 129.605 129.605 122.068 7.537 RESID 104 (L): C 175.344 175.344 175.125 0.219 RESID 104 (L): CA 53.492 53.492 53.999 -0.507 RESID 104 (L): CB 45.004 45.004 44.487 0.517 RESID 104 (L): H 8.921 8.921 8.432 0.489 RESID 105 (E): C 174.715 174.715 175.219 -0.504 RESID 105 (E): CA 54.626 54.626 55.664 -1.038 RESID 105 (E): CB 33.055 33.055 33.622 -0.567 RESID 106 (Q): N 121.991 121.991 119.167 2.824 RESID 106 (Q): C 175.002 175.002 174.129 0.873 RESID 106 (Q): CA 54.679 54.679 55.004 -0.325 RESID 106 (Q): CB 30.252 30.252 31.854 -1.602 RESID 106 (Q): H 8.532 8.532 8.477 0.055 RESID 107 (D): N 123.884 123.884 118.484 5.400 RESID 107 (D): C 176.352 176.352 175.085 1.267 RESID 107 (D): CA 54.108 54.108 53.553 0.555 RESID 107 (D): CB 41.448 41.448 42.319 -0.871 RESID 107 (D): H 8.414 8.414 8.421 -0.007 RESID 108 (G): N 110.294 110.294 107.877 2.417 RESID 108 (G): C 174.111 174.111 173.800 0.311 RESID 108 (G): CA 44.992 44.992 44.632 0.360 RESID 108 (G): H 8.226 8.226 7.889 0.337 RESID 109 (K): N 121.045 121.045 123.044 -1.999 RESID 109 (K): C 176.988 176.988 177.144 -0.156 RESID 109 (K): CA 56.243 56.243 56.965 -0.722 RESID 109 (K): CB 31.957 31.957 31.937 0.020 RESID 109 (K): H 8.130 8.130 8.526 -0.396 RESID 110 (G): N 109.975 109.975 113.151 -3.176 RESID 110 (G): C 173.856 173.856 173.617 0.239 RESID 110 (G): CA 44.969 44.969 44.322 0.647 RESID 110 (G): H 8.313 8.313 8.284 0.029 RESID 111 (F): N 119.873 119.873 121.517 -1.644 RESID 111 (F): C 175.195 175.195 175.937 -0.742 RESID 111 (F): CA 57.334 57.334 58.432 -1.098 RESID 111 (F): CB 39.311 39.311 40.027 -0.716 RESID 111 (F): H 7.848 7.848 8.297 -0.449 RESID 112 (K): N 122.900 122.900 127.309 -4.409 RESID 112 (K): C 175.898 175.898 175.392 0.506 RESID 112 (K): CA 55.928 55.928 55.483 0.445 RESID 112 (K): CB 32.741 32.741 34.917 -2.176 RESID 112 (K): H 8.073 8.073 8.450 -0.377 RESID 113 (R): N 123.302 123.302 124.631 -1.329 RESID 113 (R): C 175.762 175.762 175.545 0.217 RESID 113 (R): CA 55.877 55.877 56.553 -0.676 RESID 113 (R): CB 30.678 30.678 29.833 0.845 RESID 113 (R): H 8.277 8.277 8.788 -0.511 RESID 114 (D): N 122.193 122.193 124.396 -2.203 RESID 114 (D): C 175.875 175.875 175.081 0.794 RESID 114 (D): CA 54.219 54.219 54.628 -0.409 RESID 114 (D): CB 41.279 41.279 41.517 -0.238 RESID 114 (D): H 8.300 8.300 8.183 0.117 RESID 115 (S): N 114.844 114.844 119.003 -4.159 RESID 115 (S): C 173.567 173.567 172.948 0.619 RESID 115 (S): CA 57.538 57.538 57.950 -0.412 RESID 115 (S): CB 64.306 64.306 64.609 -0.303 RESID 115 (S): H 8.071 8.071 8.229 -0.158 RESID 116 (D): N 122.371 122.371 128.167 -5.796 RESID 116 (D): C 175.096 175.096 175.324 -0.228 RESID 116 (D): CA 53.960 53.960 54.406 -0.446 RESID 116 (D): CB 42.394 42.394 42.489 -0.095 RESID 116 (D): H 8.400 8.400 8.757 -0.357 RESID 117 (V): N 120.462 120.462 119.472 0.990 RESID 117 (V): C 175.349 175.349 175.618 -0.269 RESID 117 (V): CA 60.785 60.785 61.535 -0.750 RESID 117 (V): CB 33.507 33.507 31.840 1.667 RESID 117 (V): H 8.014 8.014 8.097 -0.083 RESID 118 (G): N 112.807 112.807 114.535 -1.728 RESID 118 (G): C 172.079 172.079 172.394 -0.315 RESID 118 (G): CA 43.255 43.255 44.080 -0.825 RESID 118 (G): H 8.871 8.871 7.876 0.995 RESID 119 (Y): N 117.704 117.704 120.147 -2.443 RESID 119 (Y): C 175.024 175.024 174.410 0.614 RESID 119 (Y): CA 55.968 55.968 56.296 -0.328 RESID 119 (Y): CB 41.089 41.089 39.671 1.418 RESID 119 (Y): H 8.406 8.406 8.880 -0.474 RESID 120 (A): N 122.050 122.050 126.888 -4.838 RESID 120 (A): C 175.218 175.218 175.845 -0.627 RESID 120 (A): CA 49.661 49.661 49.919 -0.258 RESID 120 (A): CB 23.187 23.187 21.203 1.984 RESID 120 (A): H 8.605 8.605 7.921 0.684 RESID 121 (A): N 119.839 119.839 123.862 -4.023 RESID 121 (A): C 175.881 175.881 175.635 0.246 RESID 121 (A): CA 50.340 50.340 52.154 -1.814 RESID 121 (A): CB 22.465 22.465 21.746 0.719 RESID 121 (A): H 8.476 8.476 7.897 0.579 RESID 122 (G): N 107.807 107.807 107.744 0.063 RESID 122 (G): C 171.191 171.191 172.154 -0.963 RESID 122 (G): CA 46.065 46.065 45.636 0.429 RESID 122 (G): H 8.931 8.931 8.258 0.673 RESID 123 (L): N 118.400 118.400 119.384 -0.984 RESID 123 (L): C 174.684 174.684 175.037 -0.353 RESID 123 (L): CA 53.227 53.227 53.706 -0.479 RESID 123 (L): CB 48.385 48.385 46.825 1.560 RESID 123 (L): H 8.351 8.351 8.078 0.273 RESID 124 (Q): N 113.455 113.455 116.998 -3.543 RESID 124 (Q): C 173.895 173.895 173.608 0.287 RESID 124 (Q): CA 54.004 54.004 55.617 -1.613 RESID 124 (Q): CB 28.135 28.135 34.146 -6.011 RESID 124 (Q): H 8.159 8.159 8.226 -0.067 RESID 125 (A): N 118.711 118.711 123.060 -4.349 RESID 125 (A): C 174.962 174.962 174.003 0.959 RESID 125 (A): CA 50.796 50.796 52.156 -1.360 RESID 125 (A): CB 22.006 22.006 21.253 0.753 RESID 125 (A): H 8.638 8.638 8.317 0.321 RESID 126 (G): N 103.783 103.783 106.732 -2.949 RESID 126 (G): C 170.390 170.390 171.204 -0.814 RESID 126 (G): CA 46.410 46.410 45.142 1.268 RESID 126 (G): H 7.103 7.103 6.600 0.503 RESID 127 (I): N 118.306 118.306 115.314 2.992 RESID 127 (I): C 172.353 172.353 174.097 -1.744 RESID 127 (I): CA 58.593 58.593 60.868 -2.275 RESID 127 (I): CB 42.164 42.164 41.382 0.782 RESID 127 (I): H 8.564 8.564 8.585 -0.021 RESID 128 (L): N 129.339 129.339 129.049 0.290 RESID 128 (L): C 173.613 173.613 176.113 -2.500 RESID 128 (L): CA 53.528 53.528 54.162 -0.634 RESID 128 (L): CB 46.804 46.804 42.961 3.843 RESID 128 (L): H 9.236 9.236 8.368 0.868 RESID 129 (Q): N 126.801 126.801 126.007 0.794 RESID 129 (Q): C 175.093 175.093 174.395 0.698 RESID 129 (Q): CA 53.194 53.194 55.012 -1.818 RESID 129 (Q): CB 30.947 30.947 32.545 -1.598 RESID 129 (Q): H 9.352 9.352 8.404 0.948 RESID 130 (E): N 126.822 126.822 121.564 5.258 RESID 130 (E): C 176.651 176.651 175.586 1.065 RESID 130 (E): CA 56.181 56.181 55.240 0.941 RESID 130 (E): CB 27.761 27.761 31.970 -4.209 RESID 130 (E): H 8.518 8.518 8.846 -0.328 RESID 131 (L): N 126.031 126.031 126.098 -0.067 RESID 131 (L): C 176.044 176.044 177.001 -0.957 RESID 131 (L): CA 55.175 55.175 55.539 -0.364 RESID 131 (L): CB 43.855 43.855 43.825 0.030 RESID 131 (L): H 8.708 8.708 8.718 -0.010 RESID 132 (S): N 113.049 113.049 112.562 0.487 RESID 132 (S): C 174.092 174.092 173.326 0.766 RESID 132 (S): CA 55.993 55.993 57.872 -1.879 RESID 132 (S): CB 64.945 64.945 64.495 0.450 RESID 132 (S): H 8.282 8.282 7.689 0.593 RESID 133 (K): C 176.346 176.346 175.336 1.010 RESID 133 (K): CA 58.497 58.497 57.054 1.443 RESID 133 (K): CB 31.009 31.009 30.159 0.850 RESID 134 (N): N 110.795 110.795 114.753 -3.958 RESID 134 (N): C 173.897 173.897 172.568 1.329 RESID 134 (N): CA 53.578 53.578 53.953 -0.375 RESID 134 (N): CB 40.830 40.830 39.926 0.904 RESID 134 (N): H 7.761 7.761 8.113 -0.352 RESID 135 (A): N 122.181 122.181 121.183 0.998 RESID 135 (A): C 176.250 176.250 175.856 0.394 RESID 135 (A): CA 51.157 51.157 50.700 0.457 RESID 135 (A): CB 22.133 22.133 20.676 1.457 RESID 135 (A): H 7.562 7.562 7.765 -0.203 RESID 136 (S): N 114.617 114.617 115.035 -0.418 RESID 136 (S): C 172.507 172.507 172.970 -0.463 RESID 136 (S): CA 56.164 56.164 57.458 -1.294 RESID 136 (S): CB 66.255 66.255 66.895 -0.641 RESID 136 (S): H 8.717 8.717 8.104 0.613 RESID 137 (I): N 114.495 114.495 115.102 -0.607 RESID 137 (I): C 173.136 173.136 173.280 -0.144 RESID 137 (I): CA 58.420 58.420 60.243 -1.823 RESID 137 (I): CB 42.700 42.700 42.021 0.679 RESID 137 (I): H 8.592 8.592 9.078 -0.486 RESID 138 (E): N 122.016 122.016 122.070 -0.054 RESID 138 (E): C 173.792 173.792 175.366 -1.574 RESID 138 (E): CA 53.537 53.537 55.114 -1.577 RESID 138 (E): CB 35.118 35.118 34.042 1.076 RESID 138 (E): H 8.902 8.902 8.522 0.380 RESID 139 (G): N 107.847 107.847 111.650 -3.803 RESID 139 (G): C 171.817 171.817 172.278 -0.461 RESID 139 (G): CA 44.070 44.070 44.347 -0.277 RESID 139 (G): H 8.485 8.485 8.281 0.204 RESID 140 (G): N 108.290 108.290 107.710 0.580 RESID 140 (G): C 169.172 169.172 171.652 -2.480 RESID 140 (G): CA 45.714 45.714 45.872 -0.158 RESID 140 (G): H 7.841 7.841 8.110 -0.269 RESID 141 (Y): N 119.674 119.674 117.190 2.484 RESID 141 (Y): C 173.643 173.643 173.233 0.410 RESID 141 (Y): CA 55.179 55.179 55.168 0.011 RESID 141 (Y): CB 43.144 43.144 41.841 1.303 RESID 141 (Y): H 8.726 8.726 8.084 0.642 RESID 142 (R): N 125.021 125.021 120.948 4.073 RESID 142 (R): C 173.533 173.533 173.836 -0.303 RESID 142 (R): CA 53.813 53.813 54.985 -1.172 RESID 142 (R): CB 33.239 33.239 34.989 -1.750 RESID 142 (R): H 8.502 8.502 8.194 0.308 RESID 143 (Y): N 128.805 128.805 122.280 6.525 RESID 143 (Y): C 173.475 173.475 175.102 -1.627 RESID 143 (Y): CA 56.428 56.428 56.847 -0.419 RESID 143 (Y): CB 41.642 41.642 42.193 -0.551 RESID 143 (Y): H 8.978 8.978 9.260 -0.282 RESID 144 (L): N 125.513 125.513 122.070 3.443 RESID 144 (L): C 175.370 175.370 175.035 0.335 RESID 144 (L): CA 52.893 52.893 54.354 -1.461 RESID 144 (L): CB 45.924 45.924 46.942 -1.018 RESID 144 (L): H 8.117 8.117 8.907 -0.790 RESID 145 (R): N 122.193 122.193 119.907 2.286 RESID 145 (R): C 175.452 175.452 174.762 0.690 RESID 145 (R): CA 54.077 54.077 55.383 -1.306 RESID 145 (R): CB 31.377 31.377 34.822 -3.445 RESID 145 (R): H 8.810 8.810 8.771 0.039 RESID 146 (T): C 172.708 172.708 173.942 -1.234 RESID 146 (T): CA 59.117 59.117 61.181 -2.064 RESID 146 (T): CB 70.345 70.345 69.033 1.312 RESID 147 (N): N 120.236 120.236 125.217 -4.981 RESID 147 (N): C 175.341 175.341 173.877 1.464 RESID 147 (N): CA 51.880 51.880 53.508 -1.628 RESID 147 (N): CB 38.462 38.462 41.896 -3.434 RESID 147 (N): H 8.259 8.259 8.443 -0.184 RESID 148 (A): N 124.724 124.724 128.290 -3.566 RESID 148 (A): C 176.378 176.378 177.552 -1.174 RESID 148 (A): CA 52.179 52.179 53.483 -1.304 RESID 148 (A): CB 18.626 18.626 19.436 -0.810 RESID 148 (A): H 8.256 8.256 9.057 -0.801 RESID 149 (S): N 115.670 115.670 112.614 3.056 RESID 149 (S): C 174.123 174.123 173.344 0.779 RESID 149 (S): CA 57.281 57.281 58.369 -1.088 RESID 149 (S): CB 64.685 64.685 63.746 0.939 RESID 149 (S): H 8.372 8.372 7.700 0.672 RESID 150 (T): N 115.292 115.292 115.834 -0.542 RESID 150 (T): C 173.858 173.858 173.322 0.536 RESID 150 (T): CA 61.189 61.189 63.264 -2.075 RESID 150 (T): CB 69.105 69.105 68.773 0.332 RESID 150 (T): H 8.228 8.228 7.960 0.268 RESID 151 (E): N 123.244 123.244 121.528 1.716 RESID 151 (E): C 176.121 176.121 175.915 0.206 RESID 151 (E): CA 56.002 56.002 56.665 -0.663 RESID 151 (E): CB 29.931 29.931 30.186 -0.255 RESID 151 (E): H 8.186 8.186 8.227 -0.041 RESID 152 (M): N 121.600 121.600 122.247 -0.647 RESID 152 (M): C 175.810 175.810 176.142 -0.332 RESID 152 (M): CA 55.254 55.254 56.287 -1.033 RESID 152 (M): CB 33.247 33.247 31.874 1.373 RESID 152 (M): H 8.248 8.248 8.069 0.179 RESID 153 (T): N 117.486 117.486 118.162 -0.676 RESID 153 (T): C 172.907 172.907 173.975 -1.068 RESID 153 (T): CA 59.365 59.365 59.200 0.165 RESID 153 (T): CB 69.366 69.366 69.113 0.253 RESID 153 (T): H 8.113 8.113 8.076 0.037 RESID 156 (G): C 174.620 174.620 173.714 0.906 RESID 156 (G): CA 45.280 45.280 44.747 0.533 RESID 157 (G): N 109.059 109.059 107.487 1.572 RESID 157 (G): C 173.801 173.801 173.007 0.794 RESID 157 (G): CA 44.929 44.929 44.512 0.417 RESID 157 (G): H 8.175 8.175 8.158 0.017 RESID 158 (N): N 118.630 118.630 119.667 -1.037 RESID 158 (N): C 175.025 175.025 175.633 -0.608 RESID 158 (N): CA 52.791 52.791 53.079 -0.288 RESID 158 (N): CB 38.532 38.532 38.763 -0.231 RESID 158 (N): H 8.114 8.114 8.502 -0.388 RESID 159 (K): N 121.755 121.755 124.293 -2.538 RESID 159 (K): C 176.361 176.361 177.525 -1.164 RESID 159 (K): CA 56.472 56.472 57.186 -0.714 RESID 159 (K): CB 32.403 32.403 33.130 -0.728 RESID 159 (K): H 8.169 8.169 8.696 -0.527 RESID 160 (L): N 123.084 123.084 116.273 6.811 RESID 160 (L): C 177.408 177.408 177.653 -0.245 RESID 160 (L): CA 55.162 55.162 56.666 -1.504 RESID 160 (L): CB 42.690 42.690 40.545 2.145 RESID 160 (L): H 8.173 8.173 8.011 0.162 RESID 161 (G): N 109.180 109.180 105.877 3.303 RESID 161 (G): C 173.574 173.574 172.666 0.908 RESID 161 (G): CA 44.877 44.877 45.008 -0.131 RESID 161 (G): H 8.117 8.117 7.975 0.142 RESID 162 (S): N 115.719 115.719 116.369 -0.650 RESID 162 (S): C 173.715 173.715 173.902 -0.187 RESID 162 (S): CA 57.965 57.965 59.174 -1.209 RESID 162 (S): CB 63.856 63.856 63.522 0.334 RESID 162 (S): H 8.064 8.064 8.337 -0.273 RESID 163 (L): N 123.433 123.433 126.635 -3.202 RESID 163 (L): C 175.609 175.609 175.563 0.046 RESID 163 (L): CA 54.385 54.385 55.916 -1.531 RESID 163 (L): CB 43.046 43.046 44.451 -1.405 RESID 163 (L): H 8.282 8.282 8.353 -0.071 RESID 164 (D): N 122.223 122.223 126.050 -3.827 RESID 164 (D): C 175.122 175.122 175.264 -0.142 RESID 164 (D): CA 53.400 53.400 54.362 -0.962 RESID 164 (D): CB 41.200 41.200 41.047 0.153 RESID 164 (D): H 8.356 8.356 8.557 -0.201 RESID 167 (S): C 172.472 172.472 173.612 -1.140 RESID 167 (S): CA 56.760 56.760 57.513 -0.753 RESID 168 (S): N 115.939 115.939 120.633 -4.694 RESID 168 (S): C 173.318 173.318 172.775 0.543 RESID 168 (S): CA 56.763 56.763 57.975 -1.212 RESID 168 (S): CB 65.286 65.286 65.382 -0.095 RESID 168 (S): H 8.678 8.678 8.791 -0.113 RESID 169 (S): C 172.500 172.500 173.623 -1.123 RESID 169 (S): CA 56.569 56.569 57.053 -0.484 RESID 169 (S): CB 65.738 65.738 64.448 1.290 RESID 170 (Q): N 122.951 122.951 120.198 2.753 RESID 170 (Q): C 174.697 174.697 173.220 1.477 RESID 170 (Q): CA 54.038 54.038 54.844 -0.806 RESID 170 (Q): CB 32.383 32.383 31.435 0.948 RESID 170 (Q): H 8.745 8.745 8.086 0.659 RESID 171 (F): N 125.628 125.628 120.284 5.344 RESID 171 (F): C 174.628 174.628 175.073 -0.445 RESID 171 (F): CA 56.200 56.200 56.776 -0.576 RESID 171 (F): CB 41.552 41.552 42.302 -0.750 RESID 171 (F): H 7.771 7.771 8.575 -0.804 RESID 172 (Y): N 121.558 121.558 121.092 0.466 RESID 172 (Y): C 171.727 171.727 173.224 -1.497 RESID 172 (Y): CA 56.046 56.046 55.244 0.802 RESID 172 (Y): CB 42.439 42.439 41.837 0.602 RESID 172 (Y): H 8.696 8.696 9.203 -0.507 RESID 173 (L): N 119.230 119.230 119.692 -0.462 RESID 173 (L): C 176.352 176.352 175.635 0.717 RESID 173 (L): CA 52.743 52.743 55.725 -2.982 RESID 173 (L): CB 46.537 46.537 46.535 0.002 RESID 173 (L): H 8.971 8.971 9.041 -0.070 RESID 174 (G): N 107.248 107.248 110.604 -3.356 RESID 174 (G): C 170.680 170.680 172.338 -1.658 RESID 174 (G): CA 44.920 44.920 45.188 -0.268 RESID 174 (G): H 9.085 9.085 9.157 -0.072 RESID 175 (A): N 121.461 121.461 120.775 0.686 RESID 175 (A): C 174.546 174.546 175.589 -1.043 RESID 175 (A): CA 50.312 50.312 50.217 0.095 RESID 175 (A): CB 21.643 21.643 21.746 -0.103 RESID 175 (A): H 8.575 8.575 8.128 0.447 RESID 176 (N): N 117.370 117.370 116.499 0.871 RESID 176 (N): C 173.370 173.370 172.970 0.400 RESID 176 (N): CA 51.599 51.599 53.825 -2.225 RESID 176 (N): CB 41.957 41.957 42.439 -0.482 RESID 176 (N): H 8.762 8.762 8.539 0.223 RESID 177 (Y): N 122.724 122.724 125.206 -2.482 RESID 177 (Y): C 173.924 173.924 174.927 -1.003 RESID 177 (Y): CA 56.438 56.438 56.999 -0.561 RESID 177 (Y): CB 42.401 42.401 41.870 0.531 RESID 177 (Y): H 9.570 9.570 9.217 0.353 RESID 178 (K): N 127.067 127.067 124.514 2.553 RESID 178 (K): C 174.336 174.336 174.577 -0.241 RESID 178 (K): CA 54.243 54.243 54.716 -0.473 RESID 178 (K): CB 33.951 33.951 33.814 0.137 RESID 178 (K): H 8.284 8.284 7.835 0.449 N HA C CA CB H RESID 4 (N): 4.613 ----- 0.666 -0.202 -1.593 0.210 RESID 5 (F): -5.235 ----- -1.245 -1.370 -0.922 0.476 RESID 6 (V): -2.487 ----- -0.183 -1.471 1.328 0.137 RESID 7 (G): -3.310 ----- -1.116 0.800 ----- -0.239 RESID 8 (L): 0.970 ----- 0.756 -1.294 0.652 0.487 RESID 9 (T): -3.553 ----- 0.371 -2.163 -0.303 0.762 RESID 10 (W): -9.439 ----- -0.132 1.562 -0.693 0.707 RESID 11 (G): -2.252 ----- -0.551 1.119 ----- -2.002 RESID 12 (E): -2.621 ----- 0.834 -2.023 -2.469 -0.346 RESID 13 (T): 6.746 ----- 0.272 1.338 -0.112 0.274 RESID 14 (S): 0.787 ----- -1.360 -0.774 -0.678 0.733 RESID 15 (N): 1.968 ----- -1.090 -2.863 1.190 -0.022 RESID 16 (N): 1.218 ----- 1.330 -0.445 -1.045 0.297 RESID 21 (K): ----- ----- -0.155 0.020 ----- ----- RESID 22 (S): 1.562 ----- -0.507 0.424 -1.058 0.139 RESID 23 (L): 0.957 ----- -0.240 -0.752 -0.023 -0.607 RESID 24 (N): 1.868 ----- 0.769 -0.613 -1.122 -0.226 RESID 25 (R): 2.498 ----- 0.499 1.298 -1.800 -0.157 RESID 26 (N): 0.634 ----- 1.328 -0.829 0.555 -0.608 RESID 27 (L): -0.921 ----- 0.062 -1.540 -0.491 -0.584 RESID 28 (N): 2.243 ----- -0.850 -0.443 -0.540 0.057 RESID 29 (S): -0.986 ----- -0.051 -0.791 -0.151 -0.215 RESID 30 (P): ----- ----- 0.371 0.884 -0.872 ----- RESID 31 (N): 1.828 ----- 0.383 -0.112 -0.594 -0.241 RESID 32 (L): 2.640 ----- 1.578 -0.488 -1.923 0.545 RESID 33 (D): -0.265 ----- -0.178 -1.013 0.438 -0.606 RESID 34 (K): -0.242 ----- -1.434 -2.232 -0.273 -0.541 RESID 35 (V): 7.633 ----- 0.176 0.141 -0.207 0.129 RESID 36 (I): 7.932 ----- 1.583 0.003 -0.999 0.596 RESID 37 (D): 4.305 ----- 0.476 -0.203 -0.122 -0.210 RESID 38 (N): -0.894 ----- 0.004 -0.581 -2.164 -0.217 RESID 39 (T): -0.375 ----- 0.035 0.813 -0.490 -0.254 RESID 40 (G): 4.305 ----- -0.245 0.729 ----- 0.508 RESID 41 (T): 4.898 ----- -0.217 -0.451 0.696 -0.342 RESID 42 (W): -1.656 ----- -0.298 -0.746 -1.047 -0.587 RESID 43 (G): -1.740 ----- 0.522 -0.902 ----- 0.492 RESID 44 (I): -1.127 ----- -1.275 -1.591 0.654 1.213 RESID 45 (R): -0.339 ----- 0.299 -1.221 -0.613 -0.352 RESID 46 (A): -8.064 ----- 0.344 -1.642 0.129 0.095 RESID 47 (G): -2.798 ----- -1.093 -0.687 ----- -1.524 RESID 48 (Q): -1.445 ----- 0.075 -0.088 -1.154 0.181 RESID 49 (Q): 1.370 ----- -0.563 -0.454 -0.738 0.413 RESID 50 (F): -1.064 ----- -0.028 -1.565 -1.640 -0.311 RESID 51 (E): -3.017 ----- 1.474 0.631 -0.928 -0.101 RESID 52 (Q): -5.268 ----- 0.868 0.525 -0.908 -0.314 RESID 53 (G): 2.788 ----- -2.551 -0.611 ----- -1.299 RESID 54 (R): -12.876 ----- -1.782 -0.095 -1.342 -0.660 RESID 55 (Y): -6.747 ----- -0.134 1.171 0.172 -0.462 RESID 56 (Y): -0.117 ----- 0.428 -1.433 -1.375 -0.093 RESID 57 (A): -0.622 ----- -0.861 -1.176 -0.372 0.639 RESID 58 (T): -0.136 ----- -0.222 0.539 0.956 0.323 RESID 59 (Y): -0.705 ----- -1.489 -2.450 2.605 0.658 RESID 60 (E): 1.456 ----- -1.837 -1.676 0.688 -0.584 RESID 61 (N): 0.728 ----- 0.067 -0.202 ----- -0.435 RESID 62 (I): ----- ----- 0.105 -0.224 2.139 ----- RESID 63 (S): -1.199 ----- -0.550 -0.763 -0.351 -0.294 RESID 64 (D): -0.105 ----- 0.983 -1.051 0.087 -0.025 RESID 65 (T): -1.208 ----- 0.920 -2.015 -0.287 0.409 RESID 66 (S): -2.215 ----- ----- -0.601 0.281 -0.325 RESID 67 (S): ----- ----- 0.236 -0.681 ----- ----- RESID 68 (G): -0.666 ----- 0.724 0.407 ----- 0.139 RESID 69 (N): -0.670 ----- -0.191 0.079 -1.991 -0.441 RESID 73 (Q): ----- ----- -0.815 -1.978 ----- ----- RESID 74 (Q): 4.122 ----- -0.217 -1.245 2.140 0.279 RESID 75 (N): -3.920 ----- 0.296 -2.206 -1.544 -0.000 RESID 76 (L): -2.850 ----- -0.411 -0.186 1.788 0.728 RESID 77 (L): 0.584 ----- -0.212 -0.696 -0.962 1.369 RESID 78 (G): -2.864 ----- -1.451 -0.013 ----- 0.134 RESID 79 (S): -4.077 ----- -1.415 -0.872 1.783 -0.127 RESID 80 (Y): -3.790 ----- -0.473 0.128 1.851 -1.212 RESID 81 (D): 1.533 ----- -0.181 -0.037 1.273 -0.844 RESID 82 (A): -0.044 ----- 0.496 -0.928 0.203 0.777 RESID 83 (F): -5.362 ----- 2.271 -2.085 1.237 -1.323 RESID 84 (L): 2.550 ----- -0.925 -0.215 -0.695 0.831 RESID 85 (P): ----- ----- -0.273 0.297 0.434 ----- RESID 86 (I): -6.771 ----- -0.673 -1.249 2.443 -0.275 RESID 87 (G): -3.449 ----- 0.595 -0.438 ----- -0.526 RESID 88 (D): -1.145 ----- -0.523 -1.681 -1.671 -0.300 RESID 89 (N): -1.564 ----- 0.792 1.261 -1.367 0.705 RESID 90 (N): 0.915 ----- -0.865 -0.459 -0.130 -0.006 RESID 91 (T): 2.006 ----- 0.886 -0.567 -1.413 0.110 RESID 92 (K): -2.297 ----- -0.834 -0.451 0.847 0.734 RESID 93 (L): -5.504 ----- 0.443 -1.579 1.544 0.566 RESID 94 (F): -2.685 ----- -2.023 0.617 1.905 1.041 RESID 95 (G): -1.236 ----- -0.815 -1.052 ----- 0.050 RESID 96 (G): -0.003 ----- -0.292 0.732 ----- -0.074 RESID 97 (A): -4.471 ----- 1.547 -0.879 0.932 -0.797 RESID 98 (T): 8.638 ----- -0.941 1.494 0.922 0.205 RESID 99 (L): 3.085 ----- 0.330 -1.937 0.708 0.157 RESID 100 (G): -4.103 ----- -2.143 1.836 ----- 0.681 RESID 101 (L): 6.514 ----- 0.049 -1.528 1.345 0.379 RESID 102 (V): -3.623 ----- -1.377 -1.745 2.609 -0.062 RESID 103 (K): -0.751 ----- 0.080 -0.463 -0.220 1.184 RESID 104 (L): 7.537 ----- 0.219 -0.507 0.517 0.489 RESID 105 (E): ----- ----- -0.504 -1.038 -0.567 ----- RESID 106 (Q): 2.824 ----- 0.873 -0.325 -1.602 0.055 RESID 107 (D): 5.400 ----- 1.267 0.555 -0.871 -0.007 RESID 108 (G): 2.417 ----- 0.311 0.360 ----- 0.337 RESID 109 (K): -1.999 ----- -0.156 -0.722 0.020 -0.396 RESID 110 (G): -3.176 ----- 0.239 0.647 ----- 0.029 RESID 111 (F): -1.644 ----- -0.742 -1.098 -0.716 -0.449 RESID 112 (K): -4.409 ----- 0.506 0.445 -2.176 -0.377 RESID 113 (R): -1.329 ----- 0.217 -0.676 0.845 -0.511 RESID 114 (D): -2.203 ----- 0.794 -0.409 -0.238 0.117 RESID 115 (S): -4.159 ----- 0.619 -0.412 -0.303 -0.158 RESID 116 (D): -5.796 ----- -0.228 -0.446 -0.095 -0.357 RESID 117 (V): 0.990 ----- -0.269 -0.750 1.667 -0.083 RESID 118 (G): -1.728 ----- -0.315 -0.825 ----- 0.995 RESID 119 (Y): -2.443 ----- 0.614 -0.328 1.418 -0.474 RESID 120 (A): -4.838 ----- -0.627 -0.258 1.984 0.684 RESID 121 (A): -4.023 ----- 0.246 -1.814 0.719 0.579 RESID 122 (G): 0.063 ----- -0.963 0.429 ----- 0.673 RESID 123 (L): -0.984 ----- -0.353 -0.479 1.560 0.273 RESID 124 (Q): -3.543 ----- 0.287 -1.613 -6.011 -0.067 RESID 125 (A): -4.349 ----- 0.959 -1.360 0.753 0.321 RESID 126 (G): -2.949 ----- -0.814 1.268 ----- 0.503 RESID 127 (I): 2.992 ----- -1.744 -2.275 0.782 -0.021 RESID 128 (L): 0.290 ----- -2.500 -0.634 3.843 0.868 RESID 129 (Q): 0.794 ----- 0.698 -1.818 -1.598 0.948 RESID 130 (E): 5.258 ----- 1.065 0.941 -4.209 -0.328 RESID 131 (L): -0.067 ----- -0.957 -0.364 0.030 -0.010 RESID 132 (S): 0.487 ----- 0.766 -1.879 0.450 0.593 RESID 133 (K): ----- ----- 1.010 1.443 0.850 ----- RESID 134 (N): -3.958 ----- 1.329 -0.375 0.904 -0.352 RESID 135 (A): 0.998 ----- 0.394 0.457 1.457 -0.203 RESID 136 (S): -0.418 ----- -0.463 -1.294 -0.641 0.613 RESID 137 (I): -0.607 ----- -0.144 -1.823 0.679 -0.486 RESID 138 (E): -0.054 ----- -1.574 -1.577 1.076 0.380 RESID 139 (G): -3.803 ----- -0.461 -0.277 ----- 0.204 RESID 140 (G): 0.580 ----- -2.480 -0.158 ----- -0.269 RESID 141 (Y): 2.484 ----- 0.410 0.011 1.303 0.642 RESID 142 (R): 4.073 ----- -0.303 -1.172 -1.750 0.308 RESID 143 (Y): 6.525 ----- -1.627 -0.419 -0.551 -0.282 RESID 144 (L): 3.443 ----- 0.335 -1.461 -1.018 -0.790 RESID 145 (R): 2.286 ----- 0.690 -1.306 -3.445 0.039 RESID 146 (T): ----- ----- -1.234 -2.064 1.312 ----- RESID 147 (N): -4.981 ----- 1.464 -1.628 -3.434 -0.184 RESID 148 (A): -3.566 ----- -1.174 -1.304 -0.810 -0.801 RESID 149 (S): 3.056 ----- 0.779 -1.088 0.939 0.672 RESID 150 (T): -0.542 ----- 0.536 -2.075 0.332 0.268 RESID 151 (E): 1.716 ----- 0.206 -0.663 -0.255 -0.041 RESID 152 (M): -0.647 ----- -0.332 -1.033 1.373 0.179 RESID 153 (T): -0.676 ----- -1.068 0.165 0.253 0.037 RESID 156 (G): ----- ----- 0.906 0.533 ----- ----- RESID 157 (G): 1.572 ----- 0.794 0.417 ----- 0.017 RESID 158 (N): -1.037 ----- -0.608 -0.288 -0.231 -0.388 RESID 159 (K): -2.538 ----- -1.164 -0.714 -0.728 -0.527 RESID 160 (L): 6.811 ----- -0.245 -1.504 2.145 0.162 RESID 161 (G): 3.303 ----- 0.908 -0.131 ----- 0.142 RESID 162 (S): -0.650 ----- -0.187 -1.209 0.334 -0.273 RESID 163 (L): -3.202 ----- 0.046 -1.531 -1.405 -0.071 RESID 164 (D): -3.827 ----- -0.142 -0.962 0.153 -0.201 RESID 167 (S): ----- ----- -1.140 -0.753 ----- ----- RESID 168 (S): -4.694 ----- 0.543 -1.212 -0.095 -0.113 RESID 169 (S): ----- ----- -1.123 -0.484 1.290 ----- RESID 170 (Q): 2.753 ----- 1.477 -0.806 0.948 0.659 RESID 171 (F): 5.344 ----- -0.445 -0.576 -0.750 -0.804 RESID 172 (Y): 0.466 ----- -1.497 0.802 0.602 -0.507 RESID 173 (L): -0.462 ----- 0.717 -2.982 0.002 -0.070 RESID 174 (G): -3.356 ----- -1.658 -0.268 ----- -0.072 RESID 175 (A): 0.686 ----- -1.043 0.095 -0.103 0.447 RESID 176 (N): 0.871 ----- 0.400 -2.225 -0.482 0.223 RESID 177 (Y): -2.482 ----- -1.003 -0.561 0.531 0.353 RESID 178 (K): 2.553 ----- -0.241 -0.473 0.137 0.449 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 153 Average Difference: 0.410 +/- 3.482 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 164 Average Difference: 0.129 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 165 Average Difference: 0.592 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 137 Average Difference: 0.066 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 153 Average Difference: -0.022 +/- 0.541 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 122.003 -2.236 RESID 3 (D): C 175.809 175.809 174.133 1.676 RESID 3 (D): CA 53.303 53.303 53.161 0.142 RESID 3 (D): CB 42.915 42.915 45.250 -2.335 RESID 3 (D): H 8.443 8.443 8.608 -0.165 RESID 4 (N): N 123.667 123.667 118.973 4.694 RESID 4 (N): C 174.736 174.736 173.983 0.753 RESID 4 (N): CA 52.911 52.911 52.265 0.646 RESID 4 (N): CB 39.160 39.160 41.482 -2.322 RESID 4 (N): H 8.923 8.923 8.767 0.156 RESID 5 (F): N 118.447 118.447 118.619 -0.172 RESID 5 (F): C 172.331 172.331 173.241 -0.910 RESID 5 (F): CA 56.052 56.052 55.786 0.266 RESID 5 (F): CB 42.863 42.863 42.322 0.541 RESID 5 (F): H 8.910 8.910 8.075 0.835 RESID 6 (V): N 116.195 116.195 114.309 1.886 RESID 6 (V): C 174.144 174.144 174.509 -0.365 RESID 6 (V): CA 58.529 58.529 60.374 -1.845 RESID 6 (V): CB 35.818 35.818 35.317 0.501 RESID 6 (V): H 8.903 8.903 9.133 -0.230 RESID 7 (G): N 110.150 110.150 111.083 -0.933 RESID 7 (G): C 170.825 170.825 172.207 -1.382 RESID 7 (G): CA 46.218 46.218 45.181 1.037 RESID 7 (G): H 8.670 8.670 8.959 -0.289 RESID 8 (L): N 120.059 120.059 120.201 -0.142 RESID 8 (L): C 175.596 175.596 176.142 -0.546 RESID 8 (L): CA 52.933 52.933 53.939 -1.006 RESID 8 (L): CB 47.663 47.663 46.290 1.373 RESID 8 (L): H 8.562 8.562 8.042 0.520 RESID 9 (T): N 112.180 112.180 117.212 -5.032 RESID 9 (T): C 172.942 172.942 172.659 0.283 RESID 9 (T): CA 59.539 59.539 62.030 -2.491 RESID 9 (T): CB 70.735 70.735 69.404 1.331 RESID 9 (T): H 9.114 9.114 8.342 0.772 RESID 10 (W): N 121.476 121.476 129.895 -8.419 RESID 10 (W): C 174.622 174.622 174.786 -0.164 RESID 10 (W): CA 56.418 56.418 55.322 1.096 RESID 10 (W): CB 31.877 31.877 32.714 -0.837 RESID 10 (W): H 9.022 9.022 9.018 0.004 RESID 11 (G): N 112.750 112.750 114.597 -1.847 RESID 11 (G): C 171.655 171.655 172.792 -1.137 RESID 11 (G): CA 44.940 44.940 44.103 0.837 RESID 11 (G): H 7.798 7.798 8.313 -0.515 RESID 12 (E): N 117.292 117.292 125.833 -8.541 RESID 12 (E): C 175.810 175.810 176.025 -0.215 RESID 12 (E): CA 53.743 53.743 55.497 -1.754 RESID 12 (E): CB 31.361 31.361 30.501 0.860 RESID 12 (E): H 8.223 8.223 8.607 -0.384 RESID 13 (T): N 123.477 123.477 120.763 2.714 RESID 13 (T): C 174.233 174.233 174.283 -0.050 RESID 13 (T): CA 61.872 61.872 61.786 0.086 RESID 13 (T): CB 69.374 69.374 68.717 0.657 RESID 13 (T): H 8.722 8.722 8.353 0.369 RESID 14 (S): N 122.220 122.220 124.282 -2.062 RESID 14 (S): C 173.577 173.577 173.410 0.167 RESID 14 (S): CA 56.934 56.934 58.597 -1.663 RESID 14 (S): CB 64.249 64.249 65.774 -1.525 RESID 14 (S): H 9.225 9.225 8.340 0.885 RESID 15 (N): N 125.159 125.159 124.985 0.174 RESID 15 (N): C 174.673 174.673 174.288 0.385 RESID 15 (N): CA 51.888 51.888 52.700 -0.812 RESID 15 (N): CB 39.777 39.777 38.293 1.484 RESID 15 (N): H 8.745 8.745 8.669 0.076 RESID 16 (N): N 120.330 120.330 119.650 0.680 RESID 16 (N): C 175.886 175.886 175.926 -0.040 RESID 16 (N): CA 52.780 52.780 52.861 -0.081 RESID 16 (N): CB 38.595 38.595 39.265 -0.670 RESID 16 (N): H 8.494 8.494 8.014 0.480 RESID 21 (K): C 176.705 176.705 175.690 1.015 RESID 21 (K): CA 56.683 56.683 56.592 0.091 RESID 22 (S): N 115.966 115.966 115.704 0.262 RESID 22 (S): C 174.564 174.564 173.399 1.165 RESID 22 (S): CA 58.149 58.149 58.034 0.115 RESID 22 (S): CB 63.308 63.308 64.078 -0.770 RESID 22 (S): H 8.053 8.053 8.329 -0.276 RESID 23 (L): N 123.751 123.751 123.891 -0.140 RESID 23 (L): C 176.968 176.968 176.207 0.761 RESID 23 (L): CA 55.269 55.269 54.590 0.679 RESID 23 (L): CB 42.334 42.334 41.999 0.335 RESID 23 (L): H 8.006 8.006 8.469 -0.463 RESID 24 (N): N 118.937 118.937 119.524 -0.587 RESID 24 (N): C 175.119 175.119 175.763 -0.644 RESID 24 (N): CA 52.993 52.993 52.996 -0.003 RESID 24 (N): CB 38.255 38.255 38.970 -0.715 RESID 24 (N): H 8.136 8.136 8.023 0.113 RESID 25 (R): N 121.500 121.500 120.817 0.683 RESID 25 (R): C 175.849 175.849 174.644 1.205 RESID 25 (R): CA 56.368 56.368 55.749 0.619 RESID 25 (R): CB 30.366 30.366 27.851 2.515 RESID 25 (R): H 8.097 8.097 8.563 -0.466 RESID 26 (N): N 119.196 119.196 115.871 3.325 RESID 26 (N): C 175.122 175.122 173.009 2.113 RESID 26 (N): CA 53.061 53.061 52.843 0.218 RESID 26 (N): CB 38.291 38.291 39.203 -0.912 RESID 26 (N): H 8.278 8.278 7.368 0.910 RESID 27 (L): N 122.352 122.352 118.806 3.546 RESID 27 (L): C 176.903 176.903 176.856 0.047 RESID 27 (L): CA 55.326 55.326 55.790 -0.464 RESID 27 (L): CB 42.186 42.186 43.373 -1.187 RESID 27 (L): H 7.992 7.992 8.229 -0.237 RESID 28 (N): N 118.444 118.444 120.682 -2.238 RESID 28 (N): C 174.754 174.754 174.027 0.727 RESID 28 (N): CA 52.960 52.960 53.252 -0.292 RESID 28 (N): CB 38.419 38.419 37.565 0.854 RESID 28 (N): H 8.216 8.216 8.375 -0.159 RESID 29 (S): N 116.471 116.471 118.260 -1.789 RESID 29 (S): C 172.778 172.778 171.918 0.860 RESID 29 (S): CA 55.982 55.982 56.751 -0.769 RESID 29 (S): CB 63.179 63.179 64.849 -1.670 RESID 29 (S): H 7.833 7.833 7.816 0.017 RESID 30 (P): C 176.535 176.535 175.497 1.038 RESID 30 (P): CA 63.458 63.458 62.989 0.470 RESID 30 (P): CB 31.672 31.672 32.181 -0.509 RESID 31 (N): N 118.189 118.189 119.284 -1.095 RESID 31 (N): C 175.075 175.075 174.513 0.562 RESID 31 (N): CA 53.051 53.051 52.692 0.359 RESID 31 (N): CB 38.277 38.277 39.872 -1.595 RESID 31 (N): H 8.231 8.231 8.390 -0.159 RESID 32 (L): N 122.838 122.838 121.688 1.150 RESID 32 (L): C 176.800 176.800 176.474 0.326 RESID 32 (L): CA 55.107 55.107 54.561 0.546 RESID 32 (L): CB 42.291 42.291 42.270 0.021 RESID 32 (L): H 8.011 8.011 8.530 -0.519 RESID 33 (D): N 120.740 120.740 121.838 -1.098 RESID 33 (D): C 175.863 175.863 175.632 0.231 RESID 33 (D): CA 54.331 54.331 54.401 -0.070 RESID 33 (D): CB 40.758 40.758 40.407 0.351 RESID 33 (D): H 8.151 8.151 8.369 -0.218 RESID 34 (K): N 120.746 120.746 123.182 -2.436 RESID 34 (K): C 175.912 175.912 176.356 -0.444 RESID 34 (K): CA 55.865 55.865 56.802 -0.937 RESID 34 (K): CB 32.738 32.738 33.689 -0.951 RESID 34 (K): H 7.933 7.933 8.281 -0.348 RESID 35 (V): N 121.590 121.590 121.080 0.510 RESID 35 (V): C 175.691 175.691 174.661 1.030 RESID 35 (V): CA 62.186 62.186 62.240 -0.055 RESID 35 (V): CB 32.591 32.591 31.777 0.814 RESID 35 (V): H 7.995 7.995 8.195 -0.200 RESID 36 (I): N 124.025 124.025 116.383 7.642 RESID 36 (I): C 175.266 175.266 174.657 0.609 RESID 36 (I): CA 60.495 60.495 62.050 -1.555 RESID 36 (I): CB 38.489 38.489 37.290 1.199 RESID 36 (I): H 8.034 8.034 7.776 0.258 RESID 37 (D): N 125.860 125.860 124.423 1.437 RESID 37 (D): C 175.014 175.014 174.677 0.337 RESID 37 (D): CA 53.719 53.719 53.810 -0.091 RESID 37 (D): CB 41.755 41.755 42.347 -0.592 RESID 37 (D): H 8.190 8.190 8.399 -0.209 RESID 38 (N): N 120.770 120.770 122.040 -1.270 RESID 38 (N): C 174.821 174.821 174.427 0.394 RESID 38 (N): CA 53.157 53.157 53.135 0.022 RESID 38 (N): CB 38.663 38.663 40.526 -1.863 RESID 38 (N): H 8.334 8.334 8.405 -0.071 RESID 39 (T): N 115.976 115.976 115.866 0.110 RESID 39 (T): C 175.226 175.226 173.390 1.836 RESID 39 (T): CA 62.215 62.215 62.252 -0.037 RESID 39 (T): CB 69.618 69.618 69.447 0.171 RESID 39 (T): H 8.508 8.508 8.391 0.117 RESID 40 (G): N 115.818 115.818 112.216 3.602 RESID 40 (G): C 172.862 172.862 172.200 0.662 RESID 40 (G): CA 46.168 46.168 45.578 0.590 RESID 40 (G): H 8.819 8.819 8.357 0.462 RESID 41 (T): N 119.787 119.787 113.216 6.571 RESID 41 (T): C 172.914 172.914 173.179 -0.265 RESID 41 (T): CA 61.321 61.321 60.142 1.179 RESID 41 (T): CB 71.499 71.499 71.582 -0.083 RESID 41 (T): H 8.117 8.117 8.201 -0.084 RESID 42 (W): N 128.090 128.090 126.328 1.762 RESID 42 (W): C 174.627 174.627 175.214 -0.587 RESID 42 (W): CA 55.122 55.122 56.083 -0.961 RESID 42 (W): CB 31.905 31.905 32.252 -0.347 RESID 42 (W): H 8.178 8.178 8.546 -0.368 RESID 43 (G): N 109.883 109.883 112.144 -2.261 RESID 43 (G): C 172.317 172.317 172.537 -0.220 RESID 43 (G): CA 44.176 44.176 44.397 -0.221 RESID 43 (G): H 8.892 8.892 8.481 0.411 RESID 44 (I): N 118.005 118.005 119.176 -1.171 RESID 44 (I): C 173.071 173.071 174.383 -1.312 RESID 44 (I): CA 58.606 58.606 60.661 -2.055 RESID 44 (I): CB 42.130 42.130 41.851 0.279 RESID 44 (I): H 8.879 8.879 7.814 1.065 RESID 45 (R): N 120.855 120.855 122.632 -1.777 RESID 45 (R): C 174.942 174.942 174.753 0.189 RESID 45 (R): CA 52.889 52.889 54.545 -1.656 RESID 45 (R): CB 33.952 33.952 33.744 0.208 RESID 45 (R): H 8.708 8.708 8.813 -0.105 RESID 46 (A): N 119.127 119.127 129.217 -10.090 RESID 46 (A): C 175.693 175.693 175.118 0.575 RESID 46 (A): CA 50.620 50.620 51.911 -1.291 RESID 46 (A): CB 21.782 21.782 21.948 -0.166 RESID 46 (A): H 8.419 8.419 8.774 -0.355 RESID 47 (G): N 107.350 107.350 109.526 -2.176 RESID 47 (G): C 171.353 171.353 171.553 -0.200 RESID 47 (G): CA 45.630 45.630 44.672 0.958 RESID 47 (G): H 7.819 7.819 8.339 -0.520 RESID 48 (Q): N 118.061 118.061 118.608 -0.547 RESID 48 (Q): C 173.671 173.671 174.249 -0.578 RESID 48 (Q): CA 54.365 54.365 54.776 -0.411 RESID 48 (Q): CB 32.912 32.912 33.498 -0.586 RESID 48 (Q): H 8.483 8.483 7.645 0.838 RESID 49 (Q): N 122.691 122.691 123.648 -0.957 RESID 49 (Q): C 173.291 173.291 174.639 -1.348 RESID 49 (Q): CA 54.593 54.593 55.297 -0.704 RESID 49 (Q): CB 30.750 30.750 29.551 1.199 RESID 49 (Q): H 9.319 9.319 8.922 0.397 RESID 50 (F): N 126.379 126.379 127.278 -0.899 RESID 50 (F): C 175.918 175.918 176.749 -0.831 RESID 50 (F): CA 55.013 55.013 56.651 -1.638 RESID 50 (F): CB 39.974 39.974 42.036 -2.062 RESID 50 (F): H 8.781 8.781 9.476 -0.695 RESID 51 (E): N 121.087 121.087 122.601 -1.514 RESID 51 (E): C 178.452 178.452 176.001 2.451 RESID 51 (E): CA 60.435 60.435 59.449 0.987 RESID 51 (E): CB 28.686 28.686 29.730 -1.044 RESID 51 (E): H 8.975 8.975 8.928 0.047 RESID 52 (Q): N 111.198 111.198 114.317 -3.119 RESID 52 (Q): C 176.031 176.031 174.522 1.509 RESID 52 (Q): CA 55.836 55.836 55.418 0.418 RESID 52 (Q): CB 28.617 28.617 28.411 0.206 RESID 52 (Q): H 7.955 7.955 8.433 -0.478 RESID 53 (G): N 110.800 110.800 109.195 1.605 RESID 53 (G): C 169.076 169.076 171.683 -2.607 RESID 53 (G): CA 45.303 45.303 46.008 -0.705 RESID 53 (G): H 6.696 6.696 7.722 -1.026 RESID 54 (R): N 111.857 111.857 124.164 -12.307 RESID 54 (R): C 172.397 172.397 174.368 -1.971 RESID 54 (R): CA 54.227 54.227 54.046 0.181 RESID 54 (R): CB 31.755 31.755 34.551 -2.796 RESID 54 (R): H 8.216 8.216 9.060 -0.844 RESID 55 (Y): N 116.379 116.379 125.156 -8.777 RESID 55 (Y): C 175.461 175.461 175.082 0.379 RESID 55 (Y): CA 55.296 55.296 56.318 -1.022 RESID 55 (Y): CB 41.539 41.539 41.126 0.413 RESID 55 (Y): H 8.477 8.477 9.110 -0.633 RESID 56 (Y): N 114.651 114.651 126.565 -11.914 RESID 56 (Y): C 173.431 173.431 173.506 -0.075 RESID 56 (Y): CA 55.886 55.886 56.719 -0.833 RESID 56 (Y): CB 37.595 37.595 39.988 -2.393 RESID 56 (Y): H 8.221 8.221 8.336 -0.115 RESID 57 (A): N 125.460 125.460 129.191 -3.731 RESID 57 (A): C 175.737 175.737 176.092 -0.355 RESID 57 (A): CA 49.148 49.148 50.036 -0.888 RESID 57 (A): CB 20.777 20.777 20.968 -0.191 RESID 57 (A): H 9.034 9.034 8.086 0.948 RESID 58 (T): N 116.923 116.923 121.189 -4.266 RESID 58 (T): C 173.462 173.462 173.550 -0.088 RESID 58 (T): CA 61.458 61.458 60.036 1.422 RESID 58 (T): CB 71.683 71.683 70.837 0.846 RESID 58 (T): H 8.907 8.907 8.252 0.655 RESID 59 (Y): N 126.784 126.784 131.052 -4.268 RESID 59 (Y): C 173.954 173.954 174.039 -0.085 RESID 59 (Y): CA 55.682 55.682 57.521 -1.839 RESID 59 (Y): CB 41.320 41.320 39.116 2.204 RESID 59 (Y): H 8.974 8.974 8.339 0.635 RESID 60 (E): N 124.211 124.211 126.616 -2.405 RESID 60 (E): C 173.989 173.989 174.633 -0.644 RESID 60 (E): CA 52.924 52.924 55.010 -2.086 RESID 60 (E): CB 33.742 33.742 34.187 -0.445 RESID 60 (E): H 8.049 8.049 8.662 -0.613 RESID 61 (N): N 118.358 118.358 116.378 1.980 RESID 61 (N): C 173.609 173.609 173.932 -0.323 RESID 61 (N): CA 52.281 52.281 53.694 -1.413 RESID 61 (N): H 8.155 8.155 8.892 -0.737 RESID 62 (I): C 174.902 174.902 174.690 0.212 RESID 62 (I): CA 60.980 60.980 60.967 0.013 RESID 62 (I): CB 40.772 40.772 40.524 0.248 RESID 63 (S): N 121.368 121.368 118.231 3.137 RESID 63 (S): C 173.027 173.027 174.387 -1.360 RESID 63 (S): CA 57.295 57.295 58.971 -1.676 RESID 63 (S): CB 64.306 64.306 64.553 -0.247 RESID 63 (S): H 8.339 8.339 8.569 -0.230 RESID 64 (D): N 124.300 124.300 120.766 3.534 RESID 64 (D): C 176.570 176.570 175.612 0.958 RESID 64 (D): CA 53.291 53.291 54.174 -0.883 RESID 64 (D): CB 42.484 42.484 43.115 -0.631 RESID 64 (D): H 8.596 8.596 8.209 0.387 RESID 65 (T): N 116.756 116.756 113.605 3.151 RESID 65 (T): C 175.975 175.975 175.771 0.204 RESID 65 (T): CA 61.608 61.608 61.409 0.199 RESID 65 (T): CB 68.856 68.856 69.376 -0.520 RESID 65 (T): H 8.581 8.581 8.227 0.354 RESID 66 (S): N 119.276 119.276 117.044 2.232 RESID 66 (S): CA 59.728 59.728 60.267 -0.540 RESID 66 (S): CB 63.514 63.514 63.041 0.473 RESID 66 (S): H 8.492 8.492 8.188 0.303 RESID 67 (S): C 175.122 175.122 174.928 0.194 RESID 67 (S): CA 58.554 58.554 59.394 -0.840 RESID 68 (G): N 110.266 110.266 107.691 2.575 RESID 68 (G): C 173.832 173.832 172.455 1.377 RESID 68 (G): CA 45.207 45.207 44.914 0.293 RESID 68 (G): H 8.184 8.184 7.366 0.818 RESID 69 (N): N 118.584 118.584 120.394 -1.810 RESID 69 (N): C 174.239 174.239 174.449 -0.210 RESID 69 (N): CA 52.730 52.730 52.719 0.011 RESID 69 (N): CB 38.938 38.938 39.239 -0.301 RESID 69 (N): H 7.972 7.972 8.483 -0.511 RESID 73 (Q): C 173.610 173.610 174.193 -0.583 RESID 73 (Q): CA 53.449 53.449 55.414 -1.965 RESID 74 (Q): N 123.659 123.659 122.746 0.913 RESID 74 (Q): C 173.276 173.276 173.825 -0.549 RESID 74 (Q): CA 53.544 53.544 54.858 -1.314 RESID 74 (Q): CB 34.344 34.344 32.316 2.028 RESID 74 (Q): H 8.697 8.697 8.288 0.409 RESID 75 (N): N 118.720 118.720 122.234 -3.514 RESID 75 (N): C 173.733 173.733 173.330 0.403 RESID 75 (N): CA 50.269 50.269 52.039 -1.770 RESID 75 (N): CB 40.070 40.070 40.860 -0.790 RESID 75 (N): H 8.295 8.295 8.908 -0.613 RESID 76 (L): N 124.353 124.353 126.000 -1.647 RESID 76 (L): C 174.267 174.267 174.589 -0.322 RESID 76 (L): CA 53.916 53.916 53.218 0.698 RESID 76 (L): CB 44.633 44.633 43.262 1.371 RESID 76 (L): H 8.847 8.847 7.961 0.886 RESID 77 (L): N 124.437 124.437 127.314 -2.877 RESID 77 (L): C 175.188 175.188 175.368 -0.180 RESID 77 (L): CA 52.934 52.934 53.829 -0.895 RESID 77 (L): CB 45.115 45.115 44.538 0.577 RESID 77 (L): H 9.222 9.222 8.083 1.139 RESID 78 (G): N 107.288 107.288 112.612 -5.324 RESID 78 (G): C 171.733 171.733 172.771 -1.038 RESID 78 (G): CA 44.160 44.160 44.300 -0.140 RESID 78 (G): H 9.132 9.132 9.121 0.011 RESID 79 (S): N 117.437 117.437 120.463 -3.026 RESID 79 (S): C 171.279 171.279 172.475 -1.196 RESID 79 (S): CA 57.272 57.272 56.942 0.330 RESID 79 (S): CB 65.596 65.596 66.546 -0.950 RESID 79 (S): H 8.210 8.210 8.073 0.137 RESID 80 (Y): N 122.901 122.901 124.026 -1.125 RESID 80 (Y): C 173.757 173.757 173.977 -0.220 RESID 80 (Y): CA 56.243 56.243 57.420 -1.177 RESID 80 (Y): CB 42.570 42.570 41.026 1.544 RESID 80 (Y): H 8.092 8.092 8.864 -0.772 RESID 81 (D): N 122.808 122.808 126.844 -4.036 RESID 81 (D): C 173.607 173.607 173.921 -0.314 RESID 81 (D): CA 52.665 52.665 52.832 -0.167 RESID 81 (D): CB 45.787 45.787 45.857 -0.070 RESID 81 (D): H 8.268 8.268 8.553 -0.285 RESID 82 (A): N 121.201 121.201 122.472 -1.271 RESID 82 (A): C 177.094 177.094 176.539 0.555 RESID 82 (A): CA 49.745 49.745 50.827 -1.082 RESID 82 (A): CB 21.511 21.511 20.493 1.018 RESID 82 (A): H 8.931 8.931 8.146 0.785 RESID 83 (F): N 116.305 116.305 122.703 -6.398 RESID 83 (F): C 176.299 176.299 174.247 2.052 RESID 83 (F): CA 52.664 52.664 55.717 -3.053 RESID 83 (F): CB 42.121 42.121 41.272 0.849 RESID 83 (F): H 7.404 7.404 8.555 -1.151 RESID 84 (L): N 122.208 122.208 120.612 1.596 RESID 84 (L): C 173.599 173.599 174.554 -0.955 RESID 84 (L): CA 51.874 51.874 53.029 -1.155 RESID 84 (L): CB 45.366 45.366 46.204 -0.838 RESID 84 (L): H 9.049 9.049 7.824 1.225 RESID 85 (P): C 175.877 175.877 176.139 -0.262 RESID 85 (P): CA 63.041 63.041 63.507 -0.466 RESID 85 (P): CB 31.486 31.486 31.298 0.188 RESID 86 (I): N 119.588 119.588 124.276 -4.688 RESID 86 (I): C 175.749 175.749 174.650 1.099 RESID 86 (I): CA 59.267 59.267 60.115 -0.848 RESID 86 (I): CB 39.835 39.835 40.109 -0.275 RESID 86 (I): H 8.205 8.205 7.864 0.341 RESID 87 (G): N 112.396 112.396 116.738 -4.342 RESID 87 (G): C 174.218 174.218 174.190 0.028 RESID 87 (G): CA 45.692 45.692 45.096 0.596 RESID 87 (G): H 8.364 8.364 8.479 -0.115 RESID 88 (D): N 122.109 122.109 123.196 -1.087 RESID 88 (D): C 175.839 175.839 176.326 -0.487 RESID 88 (D): CA 53.535 53.535 55.998 -2.463 RESID 88 (D): CB 41.132 41.132 41.411 -0.279 RESID 88 (D): H 8.249 8.249 8.740 -0.491 RESID 89 (N): N 116.308 116.308 114.821 1.487 RESID 89 (N): C 175.100 175.100 174.307 0.793 RESID 89 (N): CA 53.922 53.922 54.371 -0.449 RESID 89 (N): CB 38.183 38.183 38.460 -0.277 RESID 89 (N): H 8.449 8.449 8.600 -0.151 RESID 90 (N): N 115.987 115.987 116.113 -0.126 RESID 90 (N): C 173.909 173.909 174.542 -0.633 RESID 90 (N): CA 54.386 54.386 52.465 1.921 RESID 90 (N): CB 37.657 37.657 39.209 -1.552 RESID 90 (N): H 8.477 8.477 8.396 0.081 RESID 91 (T): N 116.991 116.991 115.634 1.357 RESID 91 (T): C 173.763 173.763 173.282 0.481 RESID 91 (T): CA 62.170 62.170 61.448 0.722 RESID 91 (T): CB 68.706 68.706 69.889 -1.183 RESID 91 (T): H 7.600 7.600 7.633 -0.033 RESID 92 (K): N 124.349 124.349 126.522 -2.173 RESID 92 (K): C 175.815 175.815 175.948 -0.133 RESID 92 (K): CA 54.406 54.406 54.830 -0.424 RESID 92 (K): CB 34.498 34.498 33.233 1.265 RESID 92 (K): H 9.249 9.249 8.631 0.618 RESID 93 (L): N 123.462 123.462 128.513 -5.051 RESID 93 (L): C 176.260 176.260 176.013 0.247 RESID 93 (L): CA 53.829 53.829 54.505 -0.677 RESID 93 (L): CB 43.614 43.614 41.994 1.620 RESID 93 (L): H 8.650 8.650 8.059 0.591 RESID 94 (F): N 119.497 119.497 122.637 -3.140 RESID 94 (F): C 173.154 173.154 174.959 -1.805 RESID 94 (F): CA 55.136 55.136 54.533 0.603 RESID 94 (F): CB 44.093 44.093 42.151 1.942 RESID 94 (F): H 8.485 8.485 7.612 0.873 RESID 95 (G): N 105.945 105.945 107.368 -1.423 RESID 95 (G): C 171.815 171.815 172.756 -0.941 RESID 95 (G): CA 44.382 44.382 45.367 -0.985 RESID 95 (G): H 8.256 8.256 8.241 0.015 RESID 96 (G): N 110.432 110.432 110.002 0.430 RESID 96 (G): C 171.826 171.826 172.057 -0.231 RESID 96 (G): CA 46.886 46.886 45.995 0.891 RESID 96 (G): H 9.005 9.005 8.784 0.221 RESID 97 (A): N 117.509 117.509 122.085 -4.576 RESID 97 (A): C 176.928 176.928 175.691 1.237 RESID 97 (A): CA 49.401 49.401 49.869 -0.468 RESID 97 (A): CB 23.425 23.425 22.054 1.371 RESID 97 (A): H 8.039 8.039 8.164 -0.125 RESID 98 (T): N 118.891 118.891 114.620 4.271 RESID 98 (T): C 172.492 172.492 172.756 -0.264 RESID 98 (T): CA 61.730 61.730 60.698 1.032 RESID 98 (T): CB 73.046 73.046 71.050 1.996 RESID 98 (T): H 8.379 8.379 8.333 0.046 RESID 99 (L): N 124.958 124.958 126.398 -1.440 RESID 99 (L): C 175.753 175.753 174.398 1.355 RESID 99 (L): CA 53.474 53.474 54.695 -1.221 RESID 99 (L): CB 47.243 47.243 45.402 1.841 RESID 99 (L): H 8.880 8.880 8.902 -0.022 RESID 100 (G): N 106.645 106.645 112.373 -5.728 RESID 100 (G): C 169.886 169.886 172.227 -2.341 RESID 100 (G): CA 46.631 46.631 43.714 2.917 RESID 100 (G): H 8.635 8.635 7.687 0.948 RESID 101 (L): N 121.823 121.823 119.275 2.548 RESID 101 (L): C 174.876 174.876 175.071 -0.195 RESID 101 (L): CA 53.071 53.071 55.053 -1.982 RESID 101 (L): CB 46.646 46.646 46.603 0.043 RESID 101 (L): H 9.088 9.088 8.290 0.798 RESID 102 (V): N 118.857 118.857 123.929 -5.072 RESID 102 (V): C 174.015 174.015 175.136 -1.121 RESID 102 (V): CA 59.666 59.666 60.683 -1.017 RESID 102 (V): CB 35.406 35.406 32.341 3.065 RESID 102 (V): H 8.291 8.291 8.322 -0.031 RESID 103 (K): N 126.552 126.552 126.516 0.036 RESID 103 (K): C 174.712 174.712 174.380 0.332 RESID 103 (K): CA 54.433 54.433 54.953 -0.520 RESID 103 (K): CB 35.733 35.733 36.361 -0.628 RESID 103 (K): H 9.141 9.141 7.921 1.220 RESID 104 (L): N 129.605 129.605 122.611 6.994 RESID 104 (L): C 175.344 175.344 176.182 -0.838 RESID 104 (L): CA 53.492 53.492 53.798 -0.306 RESID 104 (L): CB 45.004 45.004 45.807 -0.803 RESID 104 (L): H 8.921 8.921 8.482 0.439 RESID 105 (E): C 174.715 174.715 175.359 -0.644 RESID 105 (E): CA 54.626 54.626 55.694 -1.068 RESID 105 (E): CB 33.055 33.055 31.761 1.294 RESID 106 (Q): N 121.991 121.991 125.245 -3.254 RESID 106 (Q): C 175.002 175.002 175.119 -0.117 RESID 106 (Q): CA 54.679 54.679 54.832 -0.153 RESID 106 (Q): CB 30.252 30.252 30.536 -0.284 RESID 106 (Q): H 8.532 8.532 8.458 0.074 RESID 107 (D): N 123.884 123.884 118.544 5.340 RESID 107 (D): C 176.352 176.352 175.559 0.793 RESID 107 (D): CA 54.108 54.108 53.687 0.421 RESID 107 (D): CB 41.448 41.448 42.032 -0.584 RESID 107 (D): H 8.414 8.414 8.487 -0.073 RESID 108 (G): N 110.294 110.294 111.544 -1.250 RESID 108 (G): C 174.111 174.111 174.069 0.042 RESID 108 (G): CA 44.992 44.992 45.403 -0.411 RESID 108 (G): H 8.226 8.226 8.491 -0.265 RESID 109 (K): N 121.045 121.045 120.934 0.111 RESID 109 (K): C 176.988 176.988 177.898 -0.910 RESID 109 (K): CA 56.243 56.243 56.311 -0.068 RESID 109 (K): CB 31.957 31.957 32.759 -0.802 RESID 109 (K): H 8.130 8.130 8.500 -0.370 RESID 110 (G): N 109.975 109.975 110.491 -0.516 RESID 110 (G): C 173.856 173.856 174.867 -1.011 RESID 110 (G): CA 44.969 44.969 45.378 -0.409 RESID 110 (G): H 8.313 8.313 7.937 0.376 RESID 111 (F): N 119.873 119.873 122.650 -2.777 RESID 111 (F): C 175.195 175.195 175.137 0.058 RESID 111 (F): CA 57.334 57.334 57.935 -0.601 RESID 111 (F): CB 39.311 39.311 40.053 -0.742 RESID 111 (F): H 7.848 7.848 8.190 -0.342 RESID 112 (K): N 122.900 122.900 120.707 2.193 RESID 112 (K): C 175.898 175.898 175.598 0.300 RESID 112 (K): CA 55.928 55.928 55.591 0.337 RESID 112 (K): CB 32.741 32.741 34.496 -1.755 RESID 112 (K): H 8.073 8.073 8.565 -0.492 RESID 113 (R): N 123.302 123.302 119.843 3.459 RESID 113 (R): C 175.762 175.762 176.649 -0.887 RESID 113 (R): CA 55.877 55.877 57.687 -1.810 RESID 113 (R): CB 30.678 30.678 29.849 0.829 RESID 113 (R): H 8.277 8.277 8.577 -0.300 RESID 114 (D): N 122.193 122.193 117.175 5.018 RESID 114 (D): C 175.875 175.875 175.626 0.249 RESID 114 (D): CA 54.219 54.219 55.854 -1.635 RESID 114 (D): CB 41.279 41.279 40.698 0.581 RESID 114 (D): H 8.300 8.300 8.677 -0.377 RESID 115 (S): N 114.844 114.844 114.675 0.169 RESID 115 (S): C 173.567 173.567 173.241 0.326 RESID 115 (S): CA 57.538 57.538 59.535 -1.997 RESID 115 (S): CB 64.306 64.306 63.151 1.155 RESID 115 (S): H 8.071 8.071 8.428 -0.357 RESID 116 (D): N 122.371 122.371 123.359 -0.988 RESID 116 (D): C 175.096 175.096 175.964 -0.868 RESID 116 (D): CA 53.960 53.960 53.617 0.343 RESID 116 (D): CB 42.394 42.394 39.888 2.506 RESID 116 (D): H 8.400 8.400 8.523 -0.123 RESID 117 (V): N 120.462 120.462 117.925 2.537 RESID 117 (V): C 175.349 175.349 175.773 -0.424 RESID 117 (V): CA 60.785 60.785 59.907 0.878 RESID 117 (V): CB 33.507 33.507 32.622 0.885 RESID 117 (V): H 8.014 8.014 7.364 0.650 RESID 118 (G): N 112.807 112.807 110.708 2.099 RESID 118 (G): C 172.079 172.079 172.291 -0.212 RESID 118 (G): CA 43.255 43.255 45.655 -2.400 RESID 118 (G): H 8.871 8.871 7.760 1.111 RESID 119 (Y): N 117.704 117.704 119.298 -1.594 RESID 119 (Y): C 175.024 175.024 173.836 1.188 RESID 119 (Y): CA 55.968 55.968 57.635 -1.667 RESID 119 (Y): CB 41.089 41.089 43.419 -2.330 RESID 119 (Y): H 8.406 8.406 8.922 -0.516 RESID 120 (A): N 122.050 122.050 125.652 -3.602 RESID 120 (A): C 175.218 175.218 175.519 -0.301 RESID 120 (A): CA 49.661 49.661 49.813 -0.152 RESID 120 (A): CB 23.187 23.187 21.693 1.494 RESID 120 (A): H 8.605 8.605 8.056 0.549 RESID 121 (A): N 119.839 119.839 124.617 -4.778 RESID 121 (A): C 175.881 175.881 175.785 0.096 RESID 121 (A): CA 50.340 50.340 51.585 -1.245 RESID 121 (A): CB 22.465 22.465 22.289 0.176 RESID 121 (A): H 8.476 8.476 8.039 0.437 RESID 122 (G): N 107.807 107.807 109.241 -1.434 RESID 122 (G): C 171.191 171.191 172.007 -0.816 RESID 122 (G): CA 46.065 46.065 46.125 -0.060 RESID 122 (G): H 8.931 8.931 8.877 0.054 RESID 123 (L): N 118.400 118.400 115.790 2.610 RESID 123 (L): C 174.684 174.684 174.162 0.522 RESID 123 (L): CA 53.227 53.227 54.525 -1.298 RESID 123 (L): CB 48.385 48.385 45.929 2.456 RESID 123 (L): H 8.351 8.351 9.061 -0.710 RESID 124 (Q): N 113.455 113.455 115.908 -2.453 RESID 124 (Q): C 173.895 173.895 174.038 -0.143 RESID 124 (Q): CA 54.004 54.004 54.782 -0.778 RESID 124 (Q): CB 28.135 28.135 32.955 -4.820 RESID 124 (Q): H 8.159 8.159 8.662 -0.503 RESID 125 (A): N 118.711 118.711 119.755 -1.044 RESID 125 (A): C 174.962 174.962 174.660 0.302 RESID 125 (A): CA 50.796 50.796 52.737 -1.941 RESID 125 (A): CB 22.006 22.006 21.543 0.463 RESID 125 (A): H 8.638 8.638 8.548 0.090 RESID 126 (G): N 103.783 103.783 106.580 -2.797 RESID 126 (G): C 170.390 170.390 171.214 -0.824 RESID 126 (G): CA 46.410 46.410 44.200 2.211 RESID 126 (G): H 7.103 7.103 6.484 0.619 RESID 127 (I): N 118.306 118.306 114.728 3.578 RESID 127 (I): C 172.353 172.353 174.334 -1.981 RESID 127 (I): CA 58.593 58.593 60.254 -1.661 RESID 127 (I): CB 42.164 42.164 40.832 1.332 RESID 127 (I): H 8.564 8.564 7.641 0.923 RESID 128 (L): N 129.339 129.339 128.196 1.143 RESID 128 (L): C 173.613 173.613 176.331 -2.718 RESID 128 (L): CA 53.528 53.528 53.923 -0.395 RESID 128 (L): CB 46.804 46.804 42.968 3.836 RESID 128 (L): H 9.236 9.236 8.330 0.906 RESID 129 (Q): N 126.801 126.801 125.646 1.155 RESID 129 (Q): C 175.093 175.093 174.596 0.497 RESID 129 (Q): CA 53.194 53.194 54.644 -1.450 RESID 129 (Q): CB 30.947 30.947 32.350 -1.403 RESID 129 (Q): H 9.352 9.352 9.274 0.078 RESID 130 (E): N 126.822 126.822 121.900 4.922 RESID 130 (E): C 176.651 176.651 176.049 0.602 RESID 130 (E): CA 56.181 56.181 55.733 0.447 RESID 130 (E): CB 27.761 27.761 32.189 -4.428 RESID 130 (E): H 8.518 8.518 8.722 -0.204 RESID 131 (L): N 126.031 126.031 120.395 5.636 RESID 131 (L): C 176.044 176.044 177.454 -1.410 RESID 131 (L): CA 55.175 55.175 55.467 -0.292 RESID 131 (L): CB 43.855 43.855 43.457 0.398 RESID 131 (L): H 8.708 8.708 8.567 0.141 RESID 132 (S): N 113.049 113.049 113.107 -0.058 RESID 132 (S): C 174.092 174.092 173.667 0.425 RESID 132 (S): CA 55.993 55.993 57.854 -1.861 RESID 132 (S): CB 64.945 64.945 64.013 0.932 RESID 132 (S): H 8.282 8.282 7.935 0.347 RESID 133 (K): C 176.346 176.346 175.657 0.689 RESID 133 (K): CA 58.497 58.497 56.609 1.888 RESID 133 (K): CB 31.009 31.009 30.878 0.131 RESID 134 (N): N 110.795 110.795 116.505 -5.710 RESID 134 (N): C 173.897 173.897 173.948 -0.051 RESID 134 (N): CA 53.578 53.578 53.473 0.105 RESID 134 (N): CB 40.830 40.830 41.557 -0.727 RESID 134 (N): H 7.761 7.761 8.258 -0.497 RESID 135 (A): N 122.181 122.181 121.498 0.683 RESID 135 (A): C 176.250 176.250 174.967 1.283 RESID 135 (A): CA 51.157 51.157 51.927 -0.770 RESID 135 (A): CB 22.133 22.133 21.586 0.547 RESID 135 (A): H 7.562 7.562 7.867 -0.305 RESID 136 (S): N 114.617 114.617 114.781 -0.164 RESID 136 (S): C 172.507 172.507 173.609 -1.102 RESID 136 (S): CA 56.164 56.164 56.102 0.062 RESID 136 (S): CB 66.255 66.255 65.540 0.715 RESID 136 (S): H 8.717 8.717 8.308 0.409 RESID 137 (I): N 114.495 114.495 121.906 -7.411 RESID 137 (I): C 173.136 173.136 173.057 0.079 RESID 137 (I): CA 58.420 58.420 59.636 -1.216 RESID 137 (I): CB 42.700 42.700 41.977 0.723 RESID 137 (I): H 8.592 8.592 9.239 -0.647 RESID 138 (E): N 122.016 122.016 128.421 -6.405 RESID 138 (E): C 173.792 173.792 174.981 -1.189 RESID 138 (E): CA 53.537 53.537 53.463 0.074 RESID 138 (E): CB 35.118 35.118 34.264 0.854 RESID 138 (E): H 8.902 8.902 9.190 -0.288 RESID 139 (G): N 107.847 107.847 110.484 -2.637 RESID 139 (G): C 171.817 171.817 172.510 -0.693 RESID 139 (G): CA 44.070 44.070 45.348 -1.278 RESID 139 (G): H 8.485 8.485 8.073 0.412 RESID 140 (G): N 108.290 108.290 111.032 -2.742 RESID 140 (G): C 169.172 169.172 171.400 -2.228 RESID 140 (G): CA 45.714 45.714 44.872 0.842 RESID 140 (G): H 7.841 7.841 8.360 -0.519 RESID 141 (Y): N 119.674 119.674 116.679 2.995 RESID 141 (Y): C 173.643 173.643 173.909 -0.266 RESID 141 (Y): CA 55.179 55.179 56.483 -1.304 RESID 141 (Y): CB 43.144 43.144 43.502 -0.358 RESID 141 (Y): H 8.726 8.726 8.654 0.072 RESID 142 (R): N 125.021 125.021 119.875 5.146 RESID 142 (R): C 173.533 173.533 173.055 0.478 RESID 142 (R): CA 53.813 53.813 55.336 -1.523 RESID 142 (R): CB 33.239 33.239 34.682 -1.443 RESID 142 (R): H 8.502 8.502 8.378 0.124 RESID 143 (Y): N 128.805 128.805 122.707 6.098 RESID 143 (Y): C 173.475 173.475 174.155 -0.680 RESID 143 (Y): CA 56.428 56.428 56.883 -0.455 RESID 143 (Y): CB 41.642 41.642 41.122 0.520 RESID 143 (Y): H 8.978 8.978 9.215 -0.237 RESID 144 (L): N 125.513 125.513 117.753 7.760 RESID 144 (L): C 175.370 175.370 174.770 0.600 RESID 144 (L): CA 52.893 52.893 54.649 -1.756 RESID 144 (L): CB 45.924 45.924 45.367 0.557 RESID 144 (L): H 8.117 8.117 8.679 -0.562 RESID 145 (R): N 122.193 122.193 118.620 3.573 RESID 145 (R): C 175.452 175.452 175.839 -0.387 RESID 145 (R): CA 54.077 54.077 54.902 -0.825 RESID 145 (R): CB 31.377 31.377 32.513 -1.136 RESID 145 (R): H 8.810 8.810 8.923 -0.113 RESID 146 (T): C 172.708 172.708 174.007 -1.299 RESID 146 (T): CA 59.117 59.117 61.883 -2.766 RESID 146 (T): CB 70.345 70.345 69.738 0.607 RESID 147 (N): N 120.236 120.236 124.618 -4.382 RESID 147 (N): C 175.341 175.341 174.224 1.117 RESID 147 (N): CA 51.880 51.880 52.836 -0.956 RESID 147 (N): CB 38.462 38.462 41.741 -3.279 RESID 147 (N): H 8.259 8.259 8.460 -0.201 RESID 148 (A): N 124.724 124.724 124.629 0.095 RESID 148 (A): C 176.378 176.378 176.882 -0.504 RESID 148 (A): CA 52.179 52.179 52.813 -0.634 RESID 148 (A): CB 18.626 18.626 20.389 -1.763 RESID 148 (A): H 8.256 8.256 8.596 -0.340 RESID 149 (S): N 115.670 115.670 113.615 2.055 RESID 149 (S): C 174.123 174.123 173.770 0.353 RESID 149 (S): CA 57.281 57.281 57.884 -0.603 RESID 149 (S): CB 64.685 64.685 65.055 -0.370 RESID 149 (S): H 8.372 8.372 7.899 0.473 RESID 150 (T): N 115.292 115.292 116.284 -0.992 RESID 150 (T): C 173.858 173.858 174.376 -0.518 RESID 150 (T): CA 61.189 61.189 62.891 -1.702 RESID 150 (T): CB 69.105 69.105 68.966 0.140 RESID 150 (T): H 8.228 8.228 8.067 0.161 RESID 151 (E): N 123.244 123.244 124.091 -0.847 RESID 151 (E): C 176.121 176.121 176.770 -0.649 RESID 151 (E): CA 56.002 56.002 56.264 -0.262 RESID 151 (E): CB 29.931 29.931 29.115 0.816 RESID 151 (E): H 8.186 8.186 8.367 -0.181 RESID 152 (M): N 121.600 121.600 124.949 -3.349 RESID 152 (M): C 175.810 175.810 176.760 -0.950 RESID 152 (M): CA 55.254 55.254 57.399 -2.145 RESID 152 (M): CB 33.247 33.247 32.952 0.295 RESID 152 (M): H 8.248 8.248 8.574 -0.326 RESID 153 (T): N 117.486 117.486 108.493 8.993 RESID 153 (T): C 172.907 172.907 173.037 -0.130 RESID 153 (T): CA 59.365 59.365 58.427 0.938 RESID 153 (T): CB 69.366 69.366 70.777 -1.411 RESID 153 (T): H 8.113 8.113 7.660 0.453 RESID 156 (G): C 174.620 174.620 173.574 1.046 RESID 156 (G): CA 45.280 45.280 45.229 0.051 RESID 157 (G): N 109.059 109.059 108.366 0.693 RESID 157 (G): C 173.801 173.801 172.237 1.564 RESID 157 (G): CA 44.929 44.929 44.419 0.510 RESID 157 (G): H 8.175 8.175 7.830 0.345 RESID 158 (N): N 118.630 118.630 119.479 -0.849 RESID 158 (N): C 175.025 175.025 175.227 -0.202 RESID 158 (N): CA 52.791 52.791 52.695 0.096 RESID 158 (N): CB 38.532 38.532 40.235 -1.703 RESID 158 (N): H 8.114 8.114 8.421 -0.307 RESID 159 (K): N 121.755 121.755 124.855 -3.100 RESID 159 (K): C 176.361 176.361 175.926 0.435 RESID 159 (K): CA 56.472 56.472 56.671 -0.199 RESID 159 (K): CB 32.403 32.403 33.244 -0.841 RESID 159 (K): H 8.169 8.169 8.508 -0.339 RESID 160 (L): N 123.084 123.084 121.671 1.413 RESID 160 (L): C 177.408 177.408 176.429 0.979 RESID 160 (L): CA 55.162 55.162 54.702 0.460 RESID 160 (L): CB 42.690 42.690 41.342 1.348 RESID 160 (L): H 8.173 8.173 8.356 -0.183 RESID 161 (G): N 109.180 109.180 111.657 -2.477 RESID 161 (G): C 173.574 173.574 173.239 0.335 RESID 161 (G): CA 44.877 44.877 44.962 -0.085 RESID 161 (G): H 8.117 8.117 8.179 -0.062 RESID 162 (S): N 115.719 115.719 113.742 1.977 RESID 162 (S): C 173.715 173.715 174.509 -0.794 RESID 162 (S): CA 57.965 57.965 57.768 0.197 RESID 162 (S): CB 63.856 63.856 64.470 -0.614 RESID 162 (S): H 8.064 8.064 7.717 0.347 RESID 163 (L): N 123.433 123.433 121.705 1.728 RESID 163 (L): C 175.609 175.609 175.725 -0.116 RESID 163 (L): CA 54.385 54.385 56.556 -2.171 RESID 163 (L): CB 43.046 43.046 41.706 1.340 RESID 163 (L): H 8.282 8.282 8.659 -0.377 RESID 164 (D): N 122.223 122.223 120.784 1.439 RESID 164 (D): C 175.122 175.122 176.704 -1.582 RESID 164 (D): CA 53.400 53.400 55.520 -2.120 RESID 164 (D): CB 41.200 41.200 40.330 0.870 RESID 164 (D): H 8.356 8.356 8.274 0.082 RESID 167 (S): C 172.472 172.472 173.415 -0.943 RESID 167 (S): CA 56.760 56.760 57.610 -0.850 RESID 168 (S): N 115.939 115.939 118.042 -2.103 RESID 168 (S): C 173.318 173.318 173.034 0.284 RESID 168 (S): CA 56.763 56.763 57.128 -0.365 RESID 168 (S): CB 65.286 65.286 64.364 0.922 RESID 168 (S): H 8.678 8.678 8.559 0.119 RESID 169 (S): C 172.500 172.500 173.197 -0.697 RESID 169 (S): CA 56.569 56.569 58.270 -1.701 RESID 169 (S): CB 65.738 65.738 64.687 1.051 RESID 170 (Q): N 122.951 122.951 123.219 -0.268 RESID 170 (Q): C 174.697 174.697 174.259 0.438 RESID 170 (Q): CA 54.038 54.038 54.765 -0.727 RESID 170 (Q): CB 32.383 32.383 33.226 -0.843 RESID 170 (Q): H 8.745 8.745 7.736 1.009 RESID 171 (F): N 125.628 125.628 121.033 4.595 RESID 171 (F): C 174.628 174.628 174.593 0.035 RESID 171 (F): CA 56.200 56.200 57.057 -0.857 RESID 171 (F): CB 41.552 41.552 43.425 -1.873 RESID 171 (F): H 7.771 7.771 8.332 -0.561 RESID 172 (Y): N 121.558 121.558 121.762 -0.204 RESID 172 (Y): C 171.727 171.727 174.100 -2.373 RESID 172 (Y): CA 56.046 56.046 57.030 -0.984 RESID 172 (Y): CB 42.439 42.439 42.112 0.327 RESID 172 (Y): H 8.696 8.696 8.683 0.013 RESID 173 (L): N 119.230 119.230 126.365 -7.135 RESID 173 (L): C 176.352 176.352 174.788 1.564 RESID 173 (L): CA 52.743 52.743 54.854 -2.111 RESID 173 (L): CB 46.537 46.537 46.365 0.172 RESID 173 (L): H 8.971 8.971 8.491 0.480 RESID 174 (G): N 107.248 107.248 110.324 -3.076 RESID 174 (G): C 170.680 170.680 171.908 -1.228 RESID 174 (G): CA 44.920 44.920 46.282 -1.362 RESID 174 (G): H 9.085 9.085 8.940 0.145 RESID 175 (A): N 121.461 121.461 121.525 -0.064 RESID 175 (A): C 174.546 174.546 175.622 -1.076 RESID 175 (A): CA 50.312 50.312 49.989 0.323 RESID 175 (A): CB 21.643 21.643 22.403 -0.760 RESID 175 (A): H 8.575 8.575 8.039 0.536 RESID 176 (N): N 117.370 117.370 116.511 0.859 RESID 176 (N): C 173.370 173.370 173.023 0.347 RESID 176 (N): CA 51.599 51.599 53.824 -2.225 RESID 176 (N): CB 41.957 41.957 42.783 -0.826 RESID 176 (N): H 8.762 8.762 8.259 0.503 RESID 177 (Y): N 122.724 122.724 125.778 -3.054 RESID 177 (Y): C 173.924 173.924 174.469 -0.545 RESID 177 (Y): CA 56.438 56.438 56.334 0.104 RESID 177 (Y): CB 42.401 42.401 41.626 0.775 RESID 177 (Y): H 9.570 9.570 9.398 0.172 RESID 178 (K): N 127.067 127.067 127.275 -0.208 RESID 178 (K): C 174.336 174.336 174.993 -0.657 RESID 178 (K): CA 54.243 54.243 56.062 -1.819 RESID 178 (K): CB 33.951 33.951 33.286 0.665 RESID 178 (K): H 8.284 8.284 8.248 0.036 N HA C CA CB H RESID 4 (N): 4.694 ----- 0.753 0.646 -2.322 0.156 RESID 5 (F): -0.172 ----- -0.910 0.266 0.541 0.835 RESID 6 (V): 1.886 ----- -0.365 -1.845 0.501 -0.230 RESID 7 (G): -0.933 ----- -1.382 1.037 ----- -0.289 RESID 8 (L): -0.142 ----- -0.546 -1.006 1.373 0.520 RESID 9 (T): -5.032 ----- 0.283 -2.491 1.331 0.772 RESID 10 (W): -8.419 ----- -0.164 1.096 -0.837 0.004 RESID 11 (G): -1.847 ----- -1.137 0.837 ----- -0.515 RESID 12 (E): -8.541 ----- -0.215 -1.754 0.860 -0.384 RESID 13 (T): 2.714 ----- -0.050 0.086 0.657 0.369 RESID 14 (S): -2.062 ----- 0.167 -1.663 -1.525 0.885 RESID 15 (N): 0.174 ----- 0.385 -0.812 1.484 0.076 RESID 16 (N): 0.680 ----- -0.040 -0.081 -0.670 0.480 RESID 21 (K): ----- ----- 1.015 0.091 ----- ----- RESID 22 (S): 0.262 ----- 1.165 0.115 -0.770 -0.276 RESID 23 (L): -0.140 ----- 0.761 0.679 0.335 -0.463 RESID 24 (N): -0.587 ----- -0.644 -0.003 -0.715 0.113 RESID 25 (R): 0.683 ----- 1.205 0.619 2.515 -0.466 RESID 26 (N): 3.325 ----- 2.113 0.218 -0.912 0.910 RESID 27 (L): 3.546 ----- 0.047 -0.464 -1.187 -0.237 RESID 28 (N): -2.238 ----- 0.727 -0.292 0.854 -0.159 RESID 29 (S): -1.789 ----- 0.860 -0.769 -1.670 0.017 RESID 30 (P): ----- ----- 1.038 0.470 -0.509 ----- RESID 31 (N): -1.095 ----- 0.562 0.359 -1.595 -0.159 RESID 32 (L): 1.150 ----- 0.326 0.546 0.021 -0.519 RESID 33 (D): -1.098 ----- 0.231 -0.070 0.351 -0.218 RESID 34 (K): -2.436 ----- -0.444 -0.937 -0.951 -0.348 RESID 35 (V): 0.510 ----- 1.030 -0.055 0.814 -0.200 RESID 36 (I): 7.642 ----- 0.609 -1.555 1.199 0.258 RESID 37 (D): 1.437 ----- 0.337 -0.091 -0.592 -0.209 RESID 38 (N): -1.270 ----- 0.394 0.022 -1.863 -0.071 RESID 39 (T): 0.110 ----- 1.836 -0.037 0.171 0.117 RESID 40 (G): 3.602 ----- 0.662 0.590 ----- 0.462 RESID 41 (T): 6.571 ----- -0.265 1.179 -0.083 -0.084 RESID 42 (W): 1.762 ----- -0.587 -0.961 -0.347 -0.368 RESID 43 (G): -2.261 ----- -0.220 -0.221 ----- 0.411 RESID 44 (I): -1.171 ----- -1.312 -2.055 0.279 1.065 RESID 45 (R): -1.777 ----- 0.189 -1.656 0.208 -0.105 RESID 46 (A): -10.090 ----- 0.575 -1.291 -0.166 -0.355 RESID 47 (G): -2.176 ----- -0.200 0.958 ----- -0.520 RESID 48 (Q): -0.547 ----- -0.578 -0.411 -0.586 0.838 RESID 49 (Q): -0.957 ----- -1.348 -0.704 1.199 0.397 RESID 50 (F): -0.899 ----- -0.831 -1.638 -2.062 -0.695 RESID 51 (E): -1.514 ----- 2.451 0.987 -1.044 0.047 RESID 52 (Q): -3.119 ----- 1.509 0.418 0.206 -0.478 RESID 53 (G): 1.605 ----- -2.607 -0.705 ----- -1.026 RESID 54 (R): -12.307 ----- -1.971 0.181 -2.796 -0.844 RESID 55 (Y): -8.777 ----- 0.379 -1.022 0.413 -0.633 RESID 56 (Y): -11.914 ----- -0.075 -0.833 -2.393 -0.115 RESID 57 (A): -3.731 ----- -0.355 -0.888 -0.191 0.948 RESID 58 (T): -4.266 ----- -0.088 1.422 0.846 0.655 RESID 59 (Y): -4.268 ----- -0.085 -1.839 2.204 0.635 RESID 60 (E): -2.405 ----- -0.644 -2.086 -0.445 -0.613 RESID 61 (N): 1.980 ----- -0.323 -1.413 ----- -0.737 RESID 62 (I): ----- ----- 0.212 0.013 0.248 ----- RESID 63 (S): 3.137 ----- -1.360 -1.676 -0.247 -0.230 RESID 64 (D): 3.534 ----- 0.958 -0.883 -0.631 0.387 RESID 65 (T): 3.151 ----- 0.204 0.199 -0.520 0.354 RESID 66 (S): 2.232 ----- ----- -0.540 0.473 0.303 RESID 67 (S): ----- ----- 0.194 -0.840 ----- ----- RESID 68 (G): 2.575 ----- 1.377 0.293 ----- 0.818 RESID 69 (N): -1.810 ----- -0.210 0.011 -0.301 -0.511 RESID 73 (Q): ----- ----- -0.583 -1.965 ----- ----- RESID 74 (Q): 0.913 ----- -0.549 -1.314 2.028 0.409 RESID 75 (N): -3.514 ----- 0.403 -1.770 -0.790 -0.613 RESID 76 (L): -1.647 ----- -0.322 0.698 1.371 0.886 RESID 77 (L): -2.877 ----- -0.180 -0.895 0.577 1.139 RESID 78 (G): -5.324 ----- -1.038 -0.140 ----- 0.011 RESID 79 (S): -3.026 ----- -1.196 0.330 -0.950 0.137 RESID 80 (Y): -1.125 ----- -0.220 -1.177 1.544 -0.772 RESID 81 (D): -4.036 ----- -0.314 -0.167 -0.070 -0.285 RESID 82 (A): -1.271 ----- 0.555 -1.082 1.018 0.785 RESID 83 (F): -6.398 ----- 2.052 -3.053 0.849 -1.151 RESID 84 (L): 1.596 ----- -0.955 -1.155 -0.838 1.225 RESID 85 (P): ----- ----- -0.262 -0.466 0.188 ----- RESID 86 (I): -4.688 ----- 1.099 -0.848 -0.275 0.341 RESID 87 (G): -4.342 ----- 0.028 0.596 ----- -0.115 RESID 88 (D): -1.087 ----- -0.487 -2.463 -0.279 -0.491 RESID 89 (N): 1.487 ----- 0.793 -0.449 -0.277 -0.151 RESID 90 (N): -0.126 ----- -0.633 1.921 -1.552 0.081 RESID 91 (T): 1.357 ----- 0.481 0.722 -1.183 -0.033 RESID 92 (K): -2.173 ----- -0.133 -0.424 1.265 0.618 RESID 93 (L): -5.051 ----- 0.247 -0.677 1.620 0.591 RESID 94 (F): -3.140 ----- -1.805 0.603 1.942 0.873 RESID 95 (G): -1.423 ----- -0.941 -0.985 ----- 0.015 RESID 96 (G): 0.430 ----- -0.231 0.891 ----- 0.221 RESID 97 (A): -4.576 ----- 1.237 -0.468 1.371 -0.125 RESID 98 (T): 4.271 ----- -0.264 1.032 1.996 0.046 RESID 99 (L): -1.440 ----- 1.355 -1.221 1.841 -0.022 RESID 100 (G): -5.728 ----- -2.341 2.917 ----- 0.948 RESID 101 (L): 2.548 ----- -0.195 -1.982 0.043 0.798 RESID 102 (V): -5.072 ----- -1.121 -1.017 3.065 -0.031 RESID 103 (K): 0.036 ----- 0.332 -0.520 -0.628 1.220 RESID 104 (L): 6.994 ----- -0.838 -0.306 -0.803 0.439 RESID 105 (E): ----- ----- -0.644 -1.068 1.294 ----- RESID 106 (Q): -3.254 ----- -0.117 -0.153 -0.284 0.074 RESID 107 (D): 5.340 ----- 0.793 0.421 -0.584 -0.073 RESID 108 (G): -1.250 ----- 0.042 -0.411 ----- -0.265 RESID 109 (K): 0.111 ----- -0.910 -0.068 -0.802 -0.370 RESID 110 (G): -0.516 ----- -1.011 -0.409 ----- 0.376 RESID 111 (F): -2.777 ----- 0.058 -0.601 -0.742 -0.342 RESID 112 (K): 2.193 ----- 0.300 0.337 -1.755 -0.492 RESID 113 (R): 3.459 ----- -0.887 -1.810 0.829 -0.300 RESID 114 (D): 5.018 ----- 0.249 -1.635 0.581 -0.377 RESID 115 (S): 0.169 ----- 0.326 -1.997 1.155 -0.357 RESID 116 (D): -0.988 ----- -0.868 0.343 2.506 -0.123 RESID 117 (V): 2.537 ----- -0.424 0.878 0.885 0.650 RESID 118 (G): 2.099 ----- -0.212 -2.400 ----- 1.111 RESID 119 (Y): -1.594 ----- 1.188 -1.667 -2.330 -0.516 RESID 120 (A): -3.602 ----- -0.301 -0.152 1.494 0.549 RESID 121 (A): -4.778 ----- 0.096 -1.245 0.176 0.437 RESID 122 (G): -1.434 ----- -0.816 -0.060 ----- 0.054 RESID 123 (L): 2.610 ----- 0.522 -1.298 2.456 -0.710 RESID 124 (Q): -2.453 ----- -0.143 -0.778 -4.820 -0.503 RESID 125 (A): -1.044 ----- 0.302 -1.941 0.463 0.090 RESID 126 (G): -2.797 ----- -0.824 2.211 ----- 0.619 RESID 127 (I): 3.578 ----- -1.981 -1.661 1.332 0.923 RESID 128 (L): 1.143 ----- -2.718 -0.395 3.836 0.906 RESID 129 (Q): 1.155 ----- 0.497 -1.450 -1.403 0.078 RESID 130 (E): 4.922 ----- 0.602 0.447 -4.428 -0.204 RESID 131 (L): 5.636 ----- -1.410 -0.292 0.398 0.141 RESID 132 (S): -0.058 ----- 0.425 -1.861 0.932 0.347 RESID 133 (K): ----- ----- 0.689 1.888 0.131 ----- RESID 134 (N): -5.710 ----- -0.051 0.105 -0.727 -0.497 RESID 135 (A): 0.683 ----- 1.283 -0.770 0.547 -0.305 RESID 136 (S): -0.164 ----- -1.102 0.062 0.715 0.409 RESID 137 (I): -7.411 ----- 0.079 -1.216 0.723 -0.647 RESID 138 (E): -6.405 ----- -1.189 0.074 0.854 -0.288 RESID 139 (G): -2.637 ----- -0.693 -1.278 ----- 0.412 RESID 140 (G): -2.742 ----- -2.228 0.842 ----- -0.519 RESID 141 (Y): 2.995 ----- -0.266 -1.304 -0.358 0.072 RESID 142 (R): 5.146 ----- 0.478 -1.523 -1.443 0.124 RESID 143 (Y): 6.098 ----- -0.680 -0.455 0.520 -0.237 RESID 144 (L): 7.760 ----- 0.600 -1.756 0.557 -0.562 RESID 145 (R): 3.573 ----- -0.387 -0.825 -1.136 -0.113 RESID 146 (T): ----- ----- -1.299 -2.766 0.607 ----- RESID 147 (N): -4.382 ----- 1.117 -0.956 -3.279 -0.201 RESID 148 (A): 0.095 ----- -0.504 -0.634 -1.763 -0.340 RESID 149 (S): 2.055 ----- 0.353 -0.603 -0.370 0.473 RESID 150 (T): -0.992 ----- -0.518 -1.702 0.140 0.161 RESID 151 (E): -0.847 ----- -0.649 -0.262 0.816 -0.181 RESID 152 (M): -3.349 ----- -0.950 -2.145 0.295 -0.326 RESID 153 (T): 8.993 ----- -0.130 0.938 -1.411 0.453 RESID 156 (G): ----- ----- 1.046 0.051 ----- ----- RESID 157 (G): 0.693 ----- 1.564 0.510 ----- 0.345 RESID 158 (N): -0.849 ----- -0.202 0.096 -1.703 -0.307 RESID 159 (K): -3.100 ----- 0.435 -0.199 -0.841 -0.339 RESID 160 (L): 1.413 ----- 0.979 0.460 1.348 -0.183 RESID 161 (G): -2.477 ----- 0.335 -0.085 ----- -0.062 RESID 162 (S): 1.977 ----- -0.794 0.197 -0.614 0.347 RESID 163 (L): 1.728 ----- -0.116 -2.171 1.340 -0.377 RESID 164 (D): 1.439 ----- -1.582 -2.120 0.870 0.082 RESID 167 (S): ----- ----- -0.943 -0.850 ----- ----- RESID 168 (S): -2.103 ----- 0.284 -0.365 0.922 0.119 RESID 169 (S): ----- ----- -0.697 -1.701 1.051 ----- RESID 170 (Q): -0.268 ----- 0.438 -0.727 -0.843 1.009 RESID 171 (F): 4.595 ----- 0.035 -0.857 -1.873 -0.561 RESID 172 (Y): -0.204 ----- -2.373 -0.984 0.327 0.013 RESID 173 (L): -7.135 ----- 1.564 -2.111 0.172 0.480 RESID 174 (G): -3.076 ----- -1.228 -1.362 ----- 0.145 RESID 175 (A): -0.064 ----- -1.076 0.323 -0.760 0.536 RESID 176 (N): 0.859 ----- 0.347 -2.225 -0.826 0.503 RESID 177 (Y): -3.054 ----- -0.545 0.104 0.775 0.172 RESID 178 (K): -0.208 ----- -0.657 -1.819 0.665 0.036 DATA CS_STAT_INFO N RMS: 3.727 ppm Count: 153 Average Difference: 0.635 +/- 3.684 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 164 Average Difference: 0.097 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 165 Average Difference: 0.520 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 137 Average Difference: 0.011 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 153 Average Difference: -0.060 +/- 0.503 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.614 -1.847 RESID 3 (D): C 175.809 175.809 174.318 1.491 RESID 3 (D): CA 53.303 53.303 54.098 -0.795 RESID 3 (D): CB 42.915 42.915 44.961 -2.046 RESID 3 (D): H 8.443 8.443 7.653 0.790 RESID 4 (N): N 123.667 123.667 121.644 2.023 RESID 4 (N): C 174.736 174.736 174.477 0.259 RESID 4 (N): CA 52.911 52.911 53.758 -0.848 RESID 4 (N): CB 39.160 39.160 40.169 -1.009 RESID 4 (N): H 8.923 8.923 8.706 0.217 RESID 5 (F): N 118.447 118.447 116.183 2.264 RESID 5 (F): C 172.331 172.331 173.423 -1.092 RESID 5 (F): CA 56.052 56.052 55.653 0.399 RESID 5 (F): CB 42.863 42.863 42.355 0.508 RESID 5 (F): H 8.910 8.910 8.610 0.300 RESID 6 (V): N 116.195 116.195 114.133 2.062 RESID 6 (V): C 174.144 174.144 174.650 -0.506 RESID 6 (V): CA 58.529 58.529 61.109 -2.580 RESID 6 (V): CB 35.818 35.818 35.073 0.745 RESID 6 (V): H 8.903 8.903 9.201 -0.298 RESID 7 (G): N 110.150 110.150 113.756 -3.606 RESID 7 (G): C 170.825 170.825 172.019 -1.194 RESID 7 (G): CA 46.218 46.218 44.576 1.642 RESID 7 (G): H 8.670 8.670 9.009 -0.339 RESID 8 (L): N 120.059 120.059 120.554 -0.495 RESID 8 (L): C 175.596 175.596 175.397 0.199 RESID 8 (L): CA 52.933 52.933 54.417 -1.484 RESID 8 (L): CB 47.663 47.663 47.554 0.109 RESID 8 (L): H 8.562 8.562 8.147 0.415 RESID 9 (T): N 112.180 112.180 115.448 -3.268 RESID 9 (T): C 172.942 172.942 173.071 -0.129 RESID 9 (T): CA 59.539 59.539 60.109 -0.570 RESID 9 (T): CB 70.735 70.735 70.588 0.147 RESID 9 (T): H 9.114 9.114 8.616 0.498 RESID 10 (W): N 121.476 121.476 123.509 -2.033 RESID 10 (W): C 174.622 174.622 174.323 0.299 RESID 10 (W): CA 56.418 56.418 55.822 0.596 RESID 10 (W): CB 31.877 31.877 32.806 -0.929 RESID 10 (W): H 9.022 9.022 8.266 0.756 RESID 11 (G): N 112.750 112.750 112.893 -0.143 RESID 11 (G): C 171.655 171.655 172.696 -1.041 RESID 11 (G): CA 44.940 44.940 43.426 1.514 RESID 11 (G): H 7.798 7.798 8.620 -0.822 RESID 12 (E): N 117.292 117.292 123.776 -6.484 RESID 12 (E): C 175.810 175.810 175.792 0.018 RESID 12 (E): CA 53.743 53.743 55.847 -2.104 RESID 12 (E): CB 31.361 31.361 29.509 1.853 RESID 12 (E): H 8.223 8.223 8.468 -0.245 RESID 13 (T): N 123.477 123.477 117.201 6.276 RESID 13 (T): C 174.233 174.233 173.849 0.384 RESID 13 (T): CA 61.872 61.872 60.618 1.254 RESID 13 (T): CB 69.374 69.374 70.587 -1.213 RESID 13 (T): H 8.722 8.722 7.742 0.980 RESID 14 (S): N 122.220 122.220 119.718 2.502 RESID 14 (S): C 173.577 173.577 173.631 -0.054 RESID 14 (S): CA 56.934 56.934 58.510 -1.576 RESID 14 (S): CB 64.249 64.249 63.902 0.347 RESID 14 (S): H 9.225 9.225 8.674 0.551 RESID 15 (N): N 125.159 125.159 123.302 1.857 RESID 15 (N): C 174.673 174.673 173.922 0.751 RESID 15 (N): CA 51.888 51.888 54.202 -2.313 RESID 15 (N): CB 39.777 39.777 38.383 1.395 RESID 15 (N): H 8.745 8.745 8.826 -0.081 RESID 16 (N): N 120.330 120.330 118.521 1.809 RESID 16 (N): C 175.886 175.886 175.369 0.517 RESID 16 (N): CA 52.780 52.780 52.879 -0.099 RESID 16 (N): CB 38.595 38.595 39.941 -1.345 RESID 16 (N): H 8.494 8.494 8.403 0.091 RESID 21 (K): C 176.705 176.705 176.606 0.099 RESID 21 (K): CA 56.683 56.683 56.342 0.341 RESID 22 (S): N 115.966 115.966 114.967 0.999 RESID 22 (S): C 174.564 174.564 172.904 1.660 RESID 22 (S): CA 58.149 58.149 58.586 -0.437 RESID 22 (S): CB 63.308 63.308 63.539 -0.231 RESID 22 (S): H 8.053 8.053 8.032 0.021 RESID 23 (L): N 123.751 123.751 122.972 0.779 RESID 23 (L): C 176.968 176.968 175.984 0.984 RESID 23 (L): CA 55.269 55.269 54.598 0.671 RESID 23 (L): CB 42.334 42.334 43.915 -1.581 RESID 23 (L): H 8.006 8.006 8.372 -0.366 RESID 24 (N): N 118.937 118.937 119.326 -0.389 RESID 24 (N): C 175.119 175.119 174.510 0.609 RESID 24 (N): CA 52.993 52.993 52.439 0.554 RESID 24 (N): CB 38.255 38.255 41.458 -3.203 RESID 24 (N): H 8.136 8.136 8.581 -0.445 RESID 25 (R): N 121.500 121.500 120.341 1.159 RESID 25 (R): C 175.849 175.849 176.231 -0.382 RESID 25 (R): CA 56.368 56.368 57.024 -0.656 RESID 25 (R): CB 30.366 30.366 31.033 -0.667 RESID 25 (R): H 8.097 8.097 8.810 -0.713 RESID 26 (N): N 119.196 119.196 117.217 1.979 RESID 26 (N): C 175.122 175.122 174.140 0.982 RESID 26 (N): CA 53.061 53.061 53.040 0.021 RESID 26 (N): CB 38.291 38.291 39.603 -1.312 RESID 26 (N): H 8.278 8.278 8.301 -0.023 RESID 27 (L): N 122.352 122.352 122.002 0.350 RESID 27 (L): C 176.903 176.903 175.099 1.804 RESID 27 (L): CA 55.326 55.326 54.995 0.331 RESID 27 (L): CB 42.186 42.186 42.051 0.135 RESID 27 (L): H 7.992 7.992 8.120 -0.128 RESID 28 (N): N 118.444 118.444 121.829 -3.385 RESID 28 (N): C 174.754 174.754 174.598 0.156 RESID 28 (N): CA 52.960 52.960 53.027 -0.067 RESID 28 (N): CB 38.419 38.419 38.363 0.056 RESID 28 (N): H 8.216 8.216 8.440 -0.224 RESID 29 (S): N 116.471 116.471 116.887 -0.416 RESID 29 (S): C 172.778 172.778 173.295 -0.517 RESID 29 (S): CA 55.982 55.982 56.628 -0.646 RESID 29 (S): CB 63.179 63.179 65.247 -2.068 RESID 29 (S): H 7.833 7.833 8.076 -0.243 RESID 30 (P): C 176.535 176.535 176.879 -0.344 RESID 30 (P): CA 63.458 63.458 64.195 -0.738 RESID 30 (P): CB 31.672 31.672 32.015 -0.343 RESID 31 (N): N 118.189 118.189 118.050 0.139 RESID 31 (N): C 175.075 175.075 174.719 0.356 RESID 31 (N): CA 53.051 53.051 52.958 0.093 RESID 31 (N): CB 38.277 38.277 36.689 1.588 RESID 31 (N): H 8.231 8.231 8.470 -0.239 RESID 32 (L): N 122.838 122.838 120.038 2.800 RESID 32 (L): C 176.800 176.800 175.482 1.318 RESID 32 (L): CA 55.107 55.107 55.790 -0.683 RESID 32 (L): CB 42.291 42.291 44.258 -1.967 RESID 32 (L): H 8.011 8.011 7.780 0.231 RESID 33 (D): N 120.740 120.740 118.978 1.762 RESID 33 (D): C 175.863 175.863 175.568 0.295 RESID 33 (D): CA 54.331 54.331 54.198 0.133 RESID 33 (D): CB 40.758 40.758 41.581 -0.824 RESID 33 (D): H 8.151 8.151 8.244 -0.093 RESID 34 (K): N 120.746 120.746 122.724 -1.978 RESID 34 (K): C 175.912 175.912 177.150 -1.238 RESID 34 (K): CA 55.865 55.865 58.232 -2.367 RESID 34 (K): CB 32.738 32.738 32.770 -0.033 RESID 34 (K): H 7.933 7.933 8.475 -0.542 RESID 35 (V): N 121.590 121.590 112.591 8.999 RESID 35 (V): C 175.691 175.691 175.247 0.444 RESID 35 (V): CA 62.186 62.186 62.965 -0.778 RESID 35 (V): CB 32.591 32.591 32.955 -0.364 RESID 35 (V): H 7.995 7.995 7.717 0.278 RESID 36 (I): N 124.025 124.025 121.570 2.455 RESID 36 (I): C 175.266 175.266 174.831 0.435 RESID 36 (I): CA 60.495 60.495 61.222 -0.727 RESID 36 (I): CB 38.489 38.489 38.046 0.443 RESID 36 (I): H 8.034 8.034 7.736 0.298 RESID 37 (D): N 125.860 125.860 126.304 -0.444 RESID 37 (D): C 175.014 175.014 176.524 -1.510 RESID 37 (D): CA 53.719 53.719 55.120 -1.401 RESID 37 (D): CB 41.755 41.755 43.042 -1.287 RESID 37 (D): H 8.190 8.190 8.963 -0.773 RESID 38 (N): N 120.770 120.770 116.825 3.945 RESID 38 (N): C 174.821 174.821 174.262 0.559 RESID 38 (N): CA 53.157 53.157 53.114 0.044 RESID 38 (N): CB 38.663 38.663 38.999 -0.336 RESID 38 (N): H 8.334 8.334 8.562 -0.228 RESID 39 (T): N 115.976 115.976 115.693 0.283 RESID 39 (T): C 175.226 175.226 173.610 1.616 RESID 39 (T): CA 62.215 62.215 61.694 0.520 RESID 39 (T): CB 69.618 69.618 69.138 0.480 RESID 39 (T): H 8.508 8.508 7.645 0.863 RESID 40 (G): N 115.818 115.818 115.273 0.545 RESID 40 (G): C 172.862 172.862 173.210 -0.348 RESID 40 (G): CA 46.168 46.168 44.906 1.262 RESID 40 (G): H 8.819 8.819 8.234 0.585 RESID 41 (T): N 119.787 119.787 115.822 3.965 RESID 41 (T): C 172.914 172.914 174.709 -1.795 RESID 41 (T): CA 61.321 61.321 61.478 -0.157 RESID 41 (T): CB 71.499 71.499 69.802 1.697 RESID 41 (T): H 8.117 8.117 7.751 0.366 RESID 42 (W): N 128.090 128.090 128.849 -0.759 RESID 42 (W): C 174.627 174.627 176.164 -1.537 RESID 42 (W): CA 55.122 55.122 57.493 -2.371 RESID 42 (W): CB 31.905 31.905 32.241 -0.336 RESID 42 (W): H 8.178 8.178 8.407 -0.229 RESID 43 (G): N 109.883 109.883 104.254 5.629 RESID 43 (G): C 172.317 172.317 172.560 -0.243 RESID 43 (G): CA 44.176 44.176 45.328 -1.151 RESID 43 (G): H 8.892 8.892 8.343 0.549 RESID 44 (I): N 118.005 118.005 121.319 -3.314 RESID 44 (I): C 173.071 173.071 174.746 -1.675 RESID 44 (I): CA 58.606 58.606 60.495 -1.889 RESID 44 (I): CB 42.130 42.130 39.640 2.490 RESID 44 (I): H 8.879 8.879 7.734 1.145 RESID 45 (R): N 120.855 120.855 128.122 -7.267 RESID 45 (R): C 174.942 174.942 175.192 -0.250 RESID 45 (R): CA 52.889 52.889 54.467 -1.578 RESID 45 (R): CB 33.952 33.952 33.470 0.482 RESID 45 (R): H 8.708 8.708 9.123 -0.415 RESID 46 (A): N 119.127 119.127 128.553 -9.426 RESID 46 (A): C 175.693 175.693 175.496 0.197 RESID 46 (A): CA 50.620 50.620 52.053 -1.433 RESID 46 (A): CB 21.782 21.782 21.785 -0.003 RESID 46 (A): H 8.419 8.419 8.430 -0.011 RESID 47 (G): N 107.350 107.350 109.984 -2.634 RESID 47 (G): C 171.353 171.353 171.034 0.319 RESID 47 (G): CA 45.630 45.630 45.268 0.362 RESID 47 (G): H 7.819 7.819 9.083 -1.264 RESID 48 (Q): N 118.061 118.061 118.510 -0.449 RESID 48 (Q): C 173.671 173.671 173.756 -0.085 RESID 48 (Q): CA 54.365 54.365 53.907 0.458 RESID 48 (Q): CB 32.912 32.912 32.228 0.684 RESID 48 (Q): H 8.483 8.483 7.943 0.540 RESID 49 (Q): N 122.691 122.691 122.792 -0.101 RESID 49 (Q): C 173.291 173.291 174.536 -1.245 RESID 49 (Q): CA 54.593 54.593 55.802 -1.209 RESID 49 (Q): CB 30.750 30.750 31.377 -0.627 RESID 49 (Q): H 9.319 9.319 8.556 0.763 RESID 50 (F): N 126.379 126.379 122.189 4.190 RESID 50 (F): C 175.918 175.918 175.947 -0.029 RESID 50 (F): CA 55.013 55.013 57.371 -2.358 RESID 50 (F): CB 39.974 39.974 41.447 -1.474 RESID 50 (F): H 8.781 8.781 9.074 -0.293 RESID 51 (E): N 121.087 121.087 119.497 1.590 RESID 51 (E): C 178.452 178.452 176.730 1.722 RESID 51 (E): CA 60.435 60.435 59.309 1.126 RESID 51 (E): CB 28.686 28.686 30.142 -1.456 RESID 51 (E): H 8.975 8.975 8.961 0.014 RESID 52 (Q): N 111.198 111.198 115.950 -4.752 RESID 52 (Q): C 176.031 176.031 175.725 0.306 RESID 52 (Q): CA 55.836 55.836 55.997 -0.161 RESID 52 (Q): CB 28.617 28.617 30.133 -1.516 RESID 52 (Q): H 7.955 7.955 8.159 -0.204 RESID 53 (G): N 110.800 110.800 105.937 4.863 RESID 53 (G): C 169.076 169.076 172.795 -3.719 RESID 53 (G): CA 45.303 45.303 43.725 1.577 RESID 53 (G): H 6.696 6.696 7.701 -1.005 RESID 54 (R): N 111.857 111.857 115.741 -3.884 RESID 54 (R): C 172.397 172.397 173.830 -1.433 RESID 54 (R): CA 54.227 54.227 55.614 -1.387 RESID 54 (R): CB 31.755 31.755 33.863 -2.108 RESID 54 (R): H 8.216 8.216 9.264 -1.048 RESID 55 (Y): N 116.379 116.379 119.080 -2.701 RESID 55 (Y): C 175.461 175.461 175.837 -0.376 RESID 55 (Y): CA 55.296 55.296 55.345 -0.049 RESID 55 (Y): CB 41.539 41.539 41.734 -0.195 RESID 55 (Y): H 8.477 8.477 9.200 -0.723 RESID 56 (Y): N 114.651 114.651 116.931 -2.280 RESID 56 (Y): C 173.431 173.431 173.004 0.427 RESID 56 (Y): CA 55.886 55.886 56.711 -0.825 RESID 56 (Y): CB 37.595 37.595 39.713 -2.118 RESID 56 (Y): H 8.221 8.221 9.571 -1.350 RESID 57 (A): N 125.460 125.460 128.086 -2.626 RESID 57 (A): C 175.737 175.737 176.207 -0.470 RESID 57 (A): CA 49.148 49.148 50.798 -1.650 RESID 57 (A): CB 20.777 20.777 20.698 0.079 RESID 57 (A): H 9.034 9.034 8.474 0.560 RESID 58 (T): N 116.923 116.923 119.641 -2.718 RESID 58 (T): C 173.462 173.462 173.517 -0.055 RESID 58 (T): CA 61.458 61.458 59.973 1.485 RESID 58 (T): CB 71.683 71.683 70.714 0.969 RESID 58 (T): H 8.907 8.907 8.696 0.211 RESID 59 (Y): N 126.784 126.784 125.616 1.168 RESID 59 (Y): C 173.954 173.954 173.682 0.272 RESID 59 (Y): CA 55.682 55.682 55.130 0.552 RESID 59 (Y): CB 41.320 41.320 41.157 0.163 RESID 59 (Y): H 8.974 8.974 7.966 1.008 RESID 60 (E): N 124.211 124.211 121.378 2.833 RESID 60 (E): C 173.989 173.989 174.481 -0.492 RESID 60 (E): CA 52.924 52.924 55.198 -2.274 RESID 60 (E): CB 33.742 33.742 34.442 -0.700 RESID 60 (E): H 8.049 8.049 9.325 -1.276 RESID 61 (N): N 118.358 118.358 117.182 1.176 RESID 61 (N): C 173.609 173.609 174.744 -1.135 RESID 61 (N): CA 52.281 52.281 53.035 -0.754 RESID 61 (N): H 8.155 8.155 8.560 -0.405 RESID 62 (I): C 174.902 174.902 174.650 0.252 RESID 62 (I): CA 60.980 60.980 60.471 0.509 RESID 62 (I): CB 40.772 40.772 39.986 0.786 RESID 63 (S): N 121.368 121.368 121.003 0.365 RESID 63 (S): C 173.027 173.027 173.274 -0.247 RESID 63 (S): CA 57.295 57.295 59.946 -2.651 RESID 63 (S): CB 64.306 64.306 62.763 1.544 RESID 63 (S): H 8.339 8.339 8.769 -0.430 RESID 64 (D): N 124.300 124.300 121.577 2.723 RESID 64 (D): C 176.570 176.570 175.185 1.385 RESID 64 (D): CA 53.291 53.291 53.607 -0.316 RESID 64 (D): CB 42.484 42.484 43.838 -1.354 RESID 64 (D): H 8.596 8.596 8.424 0.172 RESID 65 (T): N 116.756 116.756 111.909 4.847 RESID 65 (T): C 175.975 175.975 174.846 1.129 RESID 65 (T): CA 61.608 61.608 61.124 0.484 RESID 65 (T): CB 68.856 68.856 70.010 -1.154 RESID 65 (T): H 8.581 8.581 8.217 0.364 RESID 66 (S): N 119.276 119.276 114.960 4.316 RESID 66 (S): CA 59.728 59.728 59.314 0.414 RESID 66 (S): CB 63.514 63.514 63.389 0.125 RESID 66 (S): H 8.492 8.492 8.353 0.139 RESID 67 (S): C 175.122 175.122 174.185 0.937 RESID 67 (S): CA 58.554 58.554 57.424 1.130 RESID 68 (G): N 110.266 110.266 109.290 0.976 RESID 68 (G): C 173.832 173.832 173.285 0.547 RESID 68 (G): CA 45.207 45.207 44.447 0.760 RESID 68 (G): H 8.184 8.184 7.720 0.464 RESID 69 (N): N 118.584 118.584 118.433 0.151 RESID 69 (N): C 174.239 174.239 175.187 -0.948 RESID 69 (N): CA 52.730 52.730 52.691 0.039 RESID 69 (N): CB 38.938 38.938 40.860 -1.922 RESID 69 (N): H 7.972 7.972 8.525 -0.553 RESID 73 (Q): C 173.610 173.610 174.127 -0.517 RESID 73 (Q): CA 53.449 53.449 54.751 -1.302 RESID 74 (Q): N 123.659 123.659 120.206 3.453 RESID 74 (Q): C 173.276 173.276 173.397 -0.121 RESID 74 (Q): CA 53.544 53.544 56.126 -2.582 RESID 74 (Q): CB 34.344 34.344 33.724 0.620 RESID 74 (Q): H 8.697 8.697 8.250 0.447 RESID 75 (N): N 118.720 118.720 118.659 0.061 RESID 75 (N): C 173.733 173.733 173.662 0.071 RESID 75 (N): CA 50.269 50.269 52.949 -2.680 RESID 75 (N): CB 40.070 40.070 41.205 -1.135 RESID 75 (N): H 8.295 8.295 8.824 -0.529 RESID 76 (L): N 124.353 124.353 118.765 5.588 RESID 76 (L): C 174.267 174.267 174.832 -0.565 RESID 76 (L): CA 53.916 53.916 53.596 0.320 RESID 76 (L): CB 44.633 44.633 45.376 -0.743 RESID 76 (L): H 8.847 8.847 8.257 0.590 RESID 77 (L): N 124.437 124.437 116.544 7.893 RESID 77 (L): C 175.188 175.188 175.142 0.046 RESID 77 (L): CA 52.934 52.934 54.376 -1.442 RESID 77 (L): CB 45.115 45.115 45.371 -0.256 RESID 77 (L): H 9.222 9.222 8.361 0.861 RESID 78 (G): N 107.288 107.288 107.172 0.116 RESID 78 (G): C 171.733 171.733 172.668 -0.935 RESID 78 (G): CA 44.160 44.160 43.900 0.260 RESID 78 (G): H 9.132 9.132 9.165 -0.033 RESID 79 (S): N 117.437 117.437 121.364 -3.927 RESID 79 (S): C 171.279 171.279 173.207 -1.928 RESID 79 (S): CA 57.272 57.272 56.274 0.998 RESID 79 (S): CB 65.596 65.596 64.201 1.395 RESID 79 (S): H 8.210 8.210 8.211 -0.001 RESID 80 (Y): N 122.901 122.901 124.806 -1.905 RESID 80 (Y): C 173.757 173.757 173.664 0.093 RESID 80 (Y): CA 56.243 56.243 54.812 1.431 RESID 80 (Y): CB 42.570 42.570 39.884 2.686 RESID 80 (Y): H 8.092 8.092 9.045 -0.953 RESID 81 (D): N 122.808 122.808 123.548 -0.740 RESID 81 (D): C 173.607 173.607 173.925 -0.318 RESID 81 (D): CA 52.665 52.665 52.136 0.529 RESID 81 (D): CB 45.787 45.787 44.520 1.267 RESID 81 (D): H 8.268 8.268 9.145 -0.877 RESID 82 (A): N 121.201 121.201 120.799 0.402 RESID 82 (A): C 177.094 177.094 176.407 0.687 RESID 82 (A): CA 49.745 49.745 50.813 -1.068 RESID 82 (A): CB 21.511 21.511 20.587 0.924 RESID 82 (A): H 8.931 8.931 8.077 0.854 RESID 83 (F): N 116.305 116.305 122.878 -6.573 RESID 83 (F): C 176.299 176.299 174.287 2.012 RESID 83 (F): CA 52.664 52.664 55.392 -2.728 RESID 83 (F): CB 42.121 42.121 41.603 0.518 RESID 83 (F): H 7.404 7.404 8.727 -1.323 RESID 84 (L): N 122.208 122.208 120.531 1.677 RESID 84 (L): C 173.599 173.599 174.292 -0.693 RESID 84 (L): CA 51.874 51.874 52.368 -0.494 RESID 84 (L): CB 45.366 45.366 46.218 -0.851 RESID 84 (L): H 9.049 9.049 7.772 1.277 RESID 85 (P): C 175.877 175.877 175.917 -0.040 RESID 85 (P): CA 63.041 63.041 63.648 -0.607 RESID 85 (P): CB 31.486 31.486 31.445 0.041 RESID 86 (I): N 119.588 119.588 126.638 -7.050 RESID 86 (I): C 175.749 175.749 175.290 0.459 RESID 86 (I): CA 59.267 59.267 60.111 -0.844 RESID 86 (I): CB 39.835 39.835 39.101 0.734 RESID 86 (I): H 8.205 8.205 8.044 0.161 RESID 87 (G): N 112.396 112.396 117.760 -5.364 RESID 87 (G): C 174.218 174.218 173.590 0.628 RESID 87 (G): CA 45.692 45.692 45.251 0.441 RESID 87 (G): H 8.364 8.364 8.736 -0.372 RESID 88 (D): N 122.109 122.109 122.725 -0.616 RESID 88 (D): C 175.839 175.839 175.704 0.135 RESID 88 (D): CA 53.535 53.535 54.466 -0.931 RESID 88 (D): CB 41.132 41.132 41.154 -0.022 RESID 88 (D): H 8.249 8.249 8.373 -0.124 RESID 89 (N): N 116.308 116.308 115.590 0.718 RESID 89 (N): C 175.100 175.100 174.692 0.408 RESID 89 (N): CA 53.922 53.922 54.413 -0.491 RESID 89 (N): CB 38.183 38.183 37.317 0.866 RESID 89 (N): H 8.449 8.449 8.788 -0.339 RESID 90 (N): N 115.987 115.987 114.543 1.444 RESID 90 (N): C 173.909 173.909 174.642 -0.733 RESID 90 (N): CA 54.386 54.386 53.706 0.680 RESID 90 (N): CB 37.657 37.657 40.681 -3.025 RESID 90 (N): H 8.477 8.477 8.630 -0.153 RESID 91 (T): N 116.991 116.991 109.536 7.455 RESID 91 (T): C 173.763 173.763 172.664 1.099 RESID 91 (T): CA 62.170 62.170 61.032 1.138 RESID 91 (T): CB 68.706 68.706 72.014 -3.308 RESID 91 (T): H 7.600 7.600 7.413 0.187 RESID 92 (K): N 124.349 124.349 123.842 0.507 RESID 92 (K): C 175.815 175.815 176.483 -0.668 RESID 92 (K): CA 54.406 54.406 55.491 -1.085 RESID 92 (K): CB 34.498 34.498 33.462 1.036 RESID 92 (K): H 9.249 9.249 8.727 0.522 RESID 93 (L): N 123.462 123.462 129.207 -5.745 RESID 93 (L): C 176.260 176.260 175.528 0.732 RESID 93 (L): CA 53.829 53.829 55.003 -1.174 RESID 93 (L): CB 43.614 43.614 42.181 1.433 RESID 93 (L): H 8.650 8.650 8.052 0.598 RESID 94 (F): N 119.497 119.497 122.973 -3.476 RESID 94 (F): C 173.154 173.154 175.107 -1.953 RESID 94 (F): CA 55.136 55.136 54.316 0.820 RESID 94 (F): CB 44.093 44.093 42.136 1.957 RESID 94 (F): H 8.485 8.485 7.455 1.030 RESID 95 (G): N 105.945 105.945 107.088 -1.143 RESID 95 (G): C 171.815 171.815 172.715 -0.900 RESID 95 (G): CA 44.382 44.382 45.572 -1.190 RESID 95 (G): H 8.256 8.256 8.149 0.107 RESID 96 (G): N 110.432 110.432 110.747 -0.315 RESID 96 (G): C 171.826 171.826 171.946 -0.120 RESID 96 (G): CA 46.886 46.886 45.629 1.257 RESID 96 (G): H 9.005 9.005 8.643 0.362 RESID 97 (A): N 117.509 117.509 122.016 -4.507 RESID 97 (A): C 176.928 176.928 175.109 1.819 RESID 97 (A): CA 49.401 49.401 50.177 -0.776 RESID 97 (A): CB 23.425 23.425 22.212 1.213 RESID 97 (A): H 8.039 8.039 7.733 0.306 RESID 98 (T): N 118.891 118.891 110.977 7.914 RESID 98 (T): C 172.492 172.492 173.402 -0.910 RESID 98 (T): CA 61.730 61.730 60.333 1.397 RESID 98 (T): CB 73.046 73.046 71.890 1.156 RESID 98 (T): H 8.379 8.379 8.109 0.270 RESID 99 (L): N 124.958 124.958 122.021 2.937 RESID 99 (L): C 175.753 175.753 175.330 0.423 RESID 99 (L): CA 53.474 53.474 55.529 -2.055 RESID 99 (L): CB 47.243 47.243 46.497 0.746 RESID 99 (L): H 8.880 8.880 8.288 0.592 RESID 100 (G): N 106.645 106.645 110.386 -3.741 RESID 100 (G): C 169.886 169.886 171.859 -1.973 RESID 100 (G): CA 46.631 46.631 45.527 1.104 RESID 100 (G): H 8.635 8.635 8.134 0.501 RESID 101 (L): N 121.823 121.823 119.527 2.296 RESID 101 (L): C 174.876 174.876 175.815 -0.939 RESID 101 (L): CA 53.071 53.071 55.250 -2.179 RESID 101 (L): CB 46.646 46.646 45.752 0.894 RESID 101 (L): H 9.088 9.088 8.943 0.145 RESID 102 (V): N 118.857 118.857 118.215 0.642 RESID 102 (V): C 174.015 174.015 175.149 -1.134 RESID 102 (V): CA 59.666 59.666 60.189 -0.523 RESID 102 (V): CB 35.406 35.406 33.083 2.323 RESID 102 (V): H 8.291 8.291 8.098 0.193 RESID 103 (K): N 126.552 126.552 126.903 -0.351 RESID 103 (K): C 174.712 174.712 175.041 -0.329 RESID 103 (K): CA 54.433 54.433 54.907 -0.475 RESID 103 (K): CB 35.733 35.733 35.426 0.307 RESID 103 (K): H 9.141 9.141 8.764 0.377 RESID 104 (L): N 129.605 129.605 124.468 5.137 RESID 104 (L): C 175.344 175.344 175.133 0.211 RESID 104 (L): CA 53.492 53.492 53.751 -0.259 RESID 104 (L): CB 45.004 45.004 45.644 -0.640 RESID 104 (L): H 8.921 8.921 8.064 0.857 RESID 105 (E): C 174.715 174.715 175.929 -1.214 RESID 105 (E): CA 54.626 54.626 54.663 -0.037 RESID 105 (E): CB 33.055 33.055 31.801 1.254 RESID 106 (Q): N 121.991 121.991 120.536 1.455 RESID 106 (Q): C 175.002 175.002 175.094 -0.092 RESID 106 (Q): CA 54.679 54.679 55.407 -0.728 RESID 106 (Q): CB 30.252 30.252 30.544 -0.292 RESID 106 (Q): H 8.532 8.532 8.453 0.079 RESID 107 (D): N 123.884 123.884 120.919 2.965 RESID 107 (D): C 176.352 176.352 175.183 1.169 RESID 107 (D): CA 54.108 54.108 54.562 -0.454 RESID 107 (D): CB 41.448 41.448 40.226 1.222 RESID 107 (D): H 8.414 8.414 8.801 -0.387 RESID 108 (G): N 110.294 110.294 108.307 1.987 RESID 108 (G): C 174.111 174.111 173.804 0.307 RESID 108 (G): CA 44.992 44.992 45.756 -0.764 RESID 108 (G): H 8.226 8.226 8.029 0.197 RESID 109 (K): N 121.045 121.045 121.098 -0.053 RESID 109 (K): C 176.988 176.988 176.814 0.174 RESID 109 (K): CA 56.243 56.243 57.001 -0.758 RESID 109 (K): CB 31.957 31.957 33.266 -1.309 RESID 109 (K): H 8.130 8.130 8.081 0.049 RESID 110 (G): N 109.975 109.975 108.898 1.077 RESID 110 (G): C 173.856 173.856 173.726 0.130 RESID 110 (G): CA 44.969 44.969 44.731 0.238 RESID 110 (G): H 8.313 8.313 8.511 -0.198 RESID 111 (F): N 119.873 119.873 122.143 -2.270 RESID 111 (F): C 175.195 175.195 175.755 -0.560 RESID 111 (F): CA 57.334 57.334 56.983 0.351 RESID 111 (F): CB 39.311 39.311 40.199 -0.888 RESID 111 (F): H 7.848 7.848 8.087 -0.239 RESID 112 (K): N 122.900 122.900 123.825 -0.925 RESID 112 (K): C 175.898 175.898 175.930 -0.032 RESID 112 (K): CA 55.928 55.928 56.081 -0.153 RESID 112 (K): CB 32.741 32.741 31.244 1.497 RESID 112 (K): H 8.073 8.073 8.391 -0.318 RESID 113 (R): N 123.302 123.302 123.861 -0.559 RESID 113 (R): C 175.762 175.762 175.987 -0.225 RESID 113 (R): CA 55.877 55.877 55.031 0.846 RESID 113 (R): CB 30.678 30.678 31.332 -0.654 RESID 113 (R): H 8.277 8.277 8.361 -0.084 RESID 114 (D): N 122.193 122.193 121.435 0.758 RESID 114 (D): C 175.875 175.875 176.208 -0.333 RESID 114 (D): CA 54.219 54.219 55.611 -1.391 RESID 114 (D): CB 41.279 41.279 41.202 0.077 RESID 114 (D): H 8.300 8.300 8.576 -0.276 RESID 115 (S): N 114.844 114.844 118.830 -3.986 RESID 115 (S): C 173.567 173.567 172.580 0.987 RESID 115 (S): CA 57.538 57.538 58.501 -0.963 RESID 115 (S): CB 64.306 64.306 63.883 0.423 RESID 115 (S): H 8.071 8.071 8.571 -0.500 RESID 116 (D): N 122.371 122.371 122.921 -0.550 RESID 116 (D): C 175.096 175.096 174.334 0.762 RESID 116 (D): CA 53.960 53.960 54.656 -0.696 RESID 116 (D): CB 42.394 42.394 43.071 -0.677 RESID 116 (D): H 8.400 8.400 8.522 -0.122 RESID 117 (V): N 120.462 120.462 119.093 1.369 RESID 117 (V): C 175.349 175.349 174.113 1.236 RESID 117 (V): CA 60.785 60.785 61.360 -0.575 RESID 117 (V): CB 33.507 33.507 35.228 -1.722 RESID 117 (V): H 8.014 8.014 7.793 0.221 RESID 118 (G): N 112.807 112.807 113.126 -0.319 RESID 118 (G): C 172.079 172.079 172.007 0.072 RESID 118 (G): CA 43.255 43.255 44.330 -1.075 RESID 118 (G): H 8.871 8.871 7.861 1.010 RESID 119 (Y): N 117.704 117.704 119.867 -2.163 RESID 119 (Y): C 175.024 175.024 174.723 0.301 RESID 119 (Y): CA 55.968 55.968 58.296 -2.328 RESID 119 (Y): CB 41.089 41.089 39.620 1.468 RESID 119 (Y): H 8.406 8.406 8.330 0.076 RESID 120 (A): N 122.050 122.050 125.213 -3.163 RESID 120 (A): C 175.218 175.218 175.618 -0.400 RESID 120 (A): CA 49.661 49.661 49.777 -0.116 RESID 120 (A): CB 23.187 23.187 22.197 0.990 RESID 120 (A): H 8.605 8.605 8.376 0.229 RESID 121 (A): N 119.839 119.839 124.124 -4.285 RESID 121 (A): C 175.881 175.881 175.907 -0.026 RESID 121 (A): CA 50.340 50.340 52.043 -1.703 RESID 121 (A): CB 22.465 22.465 21.866 0.599 RESID 121 (A): H 8.476 8.476 7.960 0.516 RESID 122 (G): N 107.807 107.807 109.143 -1.336 RESID 122 (G): C 171.191 171.191 172.051 -0.860 RESID 122 (G): CA 46.065 46.065 45.995 0.070 RESID 122 (G): H 8.931 8.931 8.302 0.629 RESID 123 (L): N 118.400 118.400 119.982 -1.582 RESID 123 (L): C 174.684 174.684 174.420 0.264 RESID 123 (L): CA 53.227 53.227 54.898 -1.671 RESID 123 (L): CB 48.385 48.385 47.441 0.944 RESID 123 (L): H 8.351 8.351 8.662 -0.311 RESID 124 (Q): N 113.455 113.455 118.411 -4.956 RESID 124 (Q): C 173.895 173.895 173.810 0.085 RESID 124 (Q): CA 54.004 54.004 54.447 -0.442 RESID 124 (Q): CB 28.135 28.135 33.870 -5.736 RESID 124 (Q): H 8.159 8.159 8.088 0.071 RESID 125 (A): N 118.711 118.711 121.980 -3.269 RESID 125 (A): C 174.962 174.962 174.672 0.290 RESID 125 (A): CA 50.796 50.796 52.365 -1.569 RESID 125 (A): CB 22.006 22.006 21.403 0.603 RESID 125 (A): H 8.638 8.638 8.268 0.370 RESID 126 (G): N 103.783 103.783 107.045 -3.262 RESID 126 (G): C 170.390 170.390 171.094 -0.704 RESID 126 (G): CA 46.410 46.410 45.062 1.348 RESID 126 (G): H 7.103 7.103 6.954 0.149 RESID 127 (I): N 118.306 118.306 115.090 3.216 RESID 127 (I): C 172.353 172.353 174.206 -1.853 RESID 127 (I): CA 58.593 58.593 60.470 -1.877 RESID 127 (I): CB 42.164 42.164 41.126 1.038 RESID 127 (I): H 8.564 8.564 8.184 0.380 RESID 128 (L): N 129.339 129.339 127.399 1.940 RESID 128 (L): C 173.613 173.613 175.916 -2.303 RESID 128 (L): CA 53.528 53.528 54.006 -0.478 RESID 128 (L): CB 46.804 46.804 43.503 3.301 RESID 128 (L): H 9.236 9.236 8.293 0.943 RESID 129 (Q): N 126.801 126.801 126.754 0.047 RESID 129 (Q): C 175.093 175.093 174.635 0.458 RESID 129 (Q): CA 53.194 53.194 54.826 -1.632 RESID 129 (Q): CB 30.947 30.947 31.099 -0.152 RESID 129 (Q): H 9.352 9.352 8.927 0.425 RESID 130 (E): N 126.822 126.822 125.127 1.695 RESID 130 (E): C 176.651 176.651 175.528 1.123 RESID 130 (E): CA 56.181 56.181 55.720 0.461 RESID 130 (E): CB 27.761 27.761 31.948 -4.187 RESID 130 (E): H 8.518 8.518 8.844 -0.326 RESID 131 (L): N 126.031 126.031 124.099 1.932 RESID 131 (L): C 176.044 176.044 176.593 -0.549 RESID 131 (L): CA 55.175 55.175 55.803 -0.628 RESID 131 (L): CB 43.855 43.855 44.209 -0.354 RESID 131 (L): H 8.708 8.708 8.479 0.229 RESID 132 (S): N 113.049 113.049 112.693 0.356 RESID 132 (S): C 174.092 174.092 173.350 0.742 RESID 132 (S): CA 55.993 55.993 57.731 -1.738 RESID 132 (S): CB 64.945 64.945 64.533 0.412 RESID 132 (S): H 8.282 8.282 7.867 0.415 RESID 133 (K): C 176.346 176.346 175.754 0.592 RESID 133 (K): CA 58.497 58.497 56.741 1.756 RESID 133 (K): CB 31.009 31.009 30.855 0.154 RESID 134 (N): N 110.795 110.795 117.478 -6.683 RESID 134 (N): C 173.897 173.897 173.977 -0.080 RESID 134 (N): CA 53.578 53.578 53.566 0.012 RESID 134 (N): CB 40.830 40.830 40.852 -0.022 RESID 134 (N): H 7.761 7.761 8.245 -0.484 RESID 135 (A): N 122.181 122.181 120.462 1.719 RESID 135 (A): C 176.250 176.250 174.971 1.279 RESID 135 (A): CA 51.157 51.157 51.427 -0.270 RESID 135 (A): CB 22.133 22.133 21.229 0.904 RESID 135 (A): H 7.562 7.562 7.934 -0.372 RESID 136 (S): N 114.617 114.617 113.888 0.729 RESID 136 (S): C 172.507 172.507 173.402 -0.895 RESID 136 (S): CA 56.164 56.164 56.583 -0.419 RESID 136 (S): CB 66.255 66.255 65.605 0.650 RESID 136 (S): H 8.717 8.717 7.808 0.909 RESID 137 (I): N 114.495 114.495 120.836 -6.341 RESID 137 (I): C 173.136 173.136 174.210 -1.074 RESID 137 (I): CA 58.420 58.420 58.960 -0.540 RESID 137 (I): CB 42.700 42.700 40.942 1.758 RESID 137 (I): H 8.592 8.592 8.725 -0.133 RESID 138 (E): N 122.016 122.016 124.379 -2.363 RESID 138 (E): C 173.792 173.792 175.496 -1.704 RESID 138 (E): CA 53.537 53.537 54.477 -0.940 RESID 138 (E): CB 35.118 35.118 32.194 2.924 RESID 138 (E): H 8.902 8.902 8.488 0.414 RESID 139 (G): N 107.847 107.847 109.659 -1.812 RESID 139 (G): C 171.817 171.817 172.812 -0.995 RESID 139 (G): CA 44.070 44.070 45.343 -1.273 RESID 139 (G): H 8.485 8.485 8.189 0.296 RESID 140 (G): N 108.290 108.290 111.688 -3.398 RESID 140 (G): C 169.172 169.172 171.655 -2.483 RESID 140 (G): CA 45.714 45.714 45.788 -0.074 RESID 140 (G): H 7.841 7.841 8.737 -0.896 RESID 141 (Y): N 119.674 119.674 118.383 1.291 RESID 141 (Y): C 173.643 173.643 173.685 -0.042 RESID 141 (Y): CA 55.179 55.179 56.957 -1.778 RESID 141 (Y): CB 43.144 43.144 43.737 -0.593 RESID 141 (Y): H 8.726 8.726 8.692 0.034 RESID 142 (R): N 125.021 125.021 117.710 7.311 RESID 142 (R): C 173.533 173.533 173.498 0.035 RESID 142 (R): CA 53.813 53.813 54.925 -1.112 RESID 142 (R): CB 33.239 33.239 33.280 -0.041 RESID 142 (R): H 8.502 8.502 8.682 -0.180 RESID 143 (Y): N 128.805 128.805 120.747 8.058 RESID 143 (Y): C 173.475 173.475 174.830 -1.355 RESID 143 (Y): CA 56.428 56.428 56.339 0.089 RESID 143 (Y): CB 41.642 41.642 41.045 0.597 RESID 143 (Y): H 8.978 8.978 8.997 -0.019 RESID 144 (L): N 125.513 125.513 122.709 2.804 RESID 144 (L): C 175.370 175.370 175.000 0.370 RESID 144 (L): CA 52.893 52.893 54.303 -1.410 RESID 144 (L): CB 45.924 45.924 47.013 -1.089 RESID 144 (L): H 8.117 8.117 8.754 -0.637 RESID 145 (R): N 122.193 122.193 120.398 1.795 RESID 145 (R): C 175.452 175.452 174.481 0.971 RESID 145 (R): CA 54.077 54.077 54.455 -0.378 RESID 145 (R): CB 31.377 31.377 34.290 -2.913 RESID 145 (R): H 8.810 8.810 8.727 0.083 RESID 146 (T): C 172.708 172.708 174.114 -1.406 RESID 146 (T): CA 59.117 59.117 61.609 -2.492 RESID 146 (T): CB 70.345 70.345 69.775 0.570 RESID 147 (N): N 120.236 120.236 122.739 -2.503 RESID 147 (N): C 175.341 175.341 174.106 1.235 RESID 147 (N): CA 51.880 51.880 53.071 -1.191 RESID 147 (N): CB 38.462 38.462 42.144 -3.682 RESID 147 (N): H 8.259 8.259 8.731 -0.472 RESID 148 (A): N 124.724 124.724 122.720 2.004 RESID 148 (A): C 176.378 176.378 176.433 -0.055 RESID 148 (A): CA 52.179 52.179 52.549 -0.370 RESID 148 (A): CB 18.626 18.626 19.789 -1.163 RESID 148 (A): H 8.256 8.256 8.416 -0.160 RESID 149 (S): N 115.670 115.670 114.977 0.693 RESID 149 (S): C 174.123 174.123 174.624 -0.501 RESID 149 (S): CA 57.281 57.281 58.712 -1.431 RESID 149 (S): CB 64.685 64.685 63.214 1.471 RESID 149 (S): H 8.372 8.372 8.499 -0.127 RESID 150 (T): N 115.292 115.292 115.887 -0.595 RESID 150 (T): C 173.858 173.858 175.035 -1.177 RESID 150 (T): CA 61.189 61.189 62.478 -1.289 RESID 150 (T): CB 69.105 69.105 69.234 -0.129 RESID 150 (T): H 8.228 8.228 8.025 0.202 RESID 151 (E): N 123.244 123.244 122.145 1.099 RESID 151 (E): C 176.121 176.121 175.846 0.275 RESID 151 (E): CA 56.002 56.002 55.917 0.085 RESID 151 (E): CB 29.931 29.931 30.505 -0.574 RESID 151 (E): H 8.186 8.186 8.326 -0.140 RESID 152 (M): N 121.600 121.600 123.495 -1.895 RESID 152 (M): C 175.810 175.810 176.212 -0.402 RESID 152 (M): CA 55.254 55.254 56.642 -1.388 RESID 152 (M): CB 33.247 33.247 33.710 -0.463 RESID 152 (M): H 8.248 8.248 8.744 -0.496 RESID 153 (T): N 117.486 117.486 113.403 4.083 RESID 153 (T): C 172.907 172.907 172.972 -0.065 RESID 153 (T): CA 59.365 59.365 59.358 0.007 RESID 153 (T): CB 69.366 69.366 69.183 0.183 RESID 153 (T): H 8.113 8.113 7.889 0.224 RESID 156 (G): C 174.620 174.620 173.965 0.655 RESID 156 (G): CA 45.280 45.280 44.346 0.934 RESID 157 (G): N 109.059 109.059 108.042 1.017 RESID 157 (G): C 173.801 173.801 173.448 0.353 RESID 157 (G): CA 44.929 44.929 45.197 -0.268 RESID 157 (G): H 8.175 8.175 8.406 -0.231 RESID 158 (N): N 118.630 118.630 118.476 0.154 RESID 158 (N): C 175.025 175.025 174.297 0.728 RESID 158 (N): CA 52.791 52.791 53.399 -0.608 RESID 158 (N): CB 38.532 38.532 40.767 -2.235 RESID 158 (N): H 8.114 8.114 7.987 0.127 RESID 159 (K): N 121.755 121.755 122.659 -0.904 RESID 159 (K): C 176.361 176.361 176.340 0.021 RESID 159 (K): CA 56.472 56.472 55.065 1.407 RESID 159 (K): CB 32.403 32.403 33.748 -1.345 RESID 159 (K): H 8.169 8.169 8.508 -0.340 RESID 160 (L): N 123.084 123.084 121.638 1.446 RESID 160 (L): C 177.408 177.408 177.363 0.045 RESID 160 (L): CA 55.162 55.162 54.647 0.515 RESID 160 (L): CB 42.690 42.690 42.917 -0.227 RESID 160 (L): H 8.173 8.173 8.719 -0.546 RESID 161 (G): N 109.180 109.180 107.540 1.640 RESID 161 (G): C 173.574 173.574 173.034 0.540 RESID 161 (G): CA 44.877 44.877 43.968 0.909 RESID 161 (G): H 8.117 8.117 7.658 0.459 RESID 162 (S): N 115.719 115.719 118.084 -2.365 RESID 162 (S): C 173.715 173.715 174.806 -1.091 RESID 162 (S): CA 57.965 57.965 57.349 0.616 RESID 162 (S): CB 63.856 63.856 65.511 -1.655 RESID 162 (S): H 8.064 8.064 8.228 -0.164 RESID 163 (L): N 123.433 123.433 121.401 2.032 RESID 163 (L): C 175.609 175.609 175.439 0.170 RESID 163 (L): CA 54.385 54.385 56.039 -1.654 RESID 163 (L): CB 43.046 43.046 41.607 1.439 RESID 163 (L): H 8.282 8.282 8.909 -0.627 RESID 164 (D): N 122.223 122.223 117.961 4.262 RESID 164 (D): C 175.122 175.122 175.340 -0.218 RESID 164 (D): CA 53.400 53.400 54.143 -0.743 RESID 164 (D): CB 41.200 41.200 41.809 -0.608 RESID 164 (D): H 8.356 8.356 7.861 0.495 RESID 167 (S): C 172.472 172.472 173.460 -0.988 RESID 167 (S): CA 56.760 56.760 57.746 -0.986 RESID 168 (S): N 115.939 115.939 117.762 -1.823 RESID 168 (S): C 173.318 173.318 173.350 -0.032 RESID 168 (S): CA 56.763 56.763 58.132 -1.369 RESID 168 (S): CB 65.286 65.286 64.102 1.184 RESID 168 (S): H 8.678 8.678 8.803 -0.125 RESID 169 (S): C 172.500 172.500 173.971 -1.471 RESID 169 (S): CA 56.569 56.569 58.014 -1.446 RESID 169 (S): CB 65.738 65.738 64.087 1.651 RESID 170 (Q): N 122.951 122.951 126.390 -3.439 RESID 170 (Q): C 174.697 174.697 174.637 0.060 RESID 170 (Q): CA 54.038 54.038 54.813 -0.775 RESID 170 (Q): CB 32.383 32.383 32.877 -0.494 RESID 170 (Q): H 8.745 8.745 8.027 0.718 RESID 171 (F): N 125.628 125.628 120.960 4.668 RESID 171 (F): C 174.628 174.628 175.423 -0.795 RESID 171 (F): CA 56.200 56.200 58.056 -1.857 RESID 171 (F): CB 41.552 41.552 42.231 -0.679 RESID 171 (F): H 7.771 7.771 8.831 -1.060 RESID 172 (Y): N 121.558 121.558 121.310 0.248 RESID 172 (Y): C 171.727 171.727 174.143 -2.416 RESID 172 (Y): CA 56.046 56.046 57.376 -1.330 RESID 172 (Y): CB 42.439 42.439 42.282 0.157 RESID 172 (Y): H 8.696 8.696 8.955 -0.259 RESID 173 (L): N 119.230 119.230 126.097 -6.867 RESID 173 (L): C 176.352 176.352 174.801 1.551 RESID 173 (L): CA 52.743 52.743 54.556 -1.813 RESID 173 (L): CB 46.537 46.537 46.487 0.050 RESID 173 (L): H 8.971 8.971 8.255 0.716 RESID 174 (G): N 107.248 107.248 109.932 -2.684 RESID 174 (G): C 170.680 170.680 172.185 -1.505 RESID 174 (G): CA 44.920 44.920 46.226 -1.306 RESID 174 (G): H 9.085 9.085 8.955 0.130 RESID 175 (A): N 121.461 121.461 121.723 -0.262 RESID 175 (A): C 174.546 174.546 174.815 -0.269 RESID 175 (A): CA 50.312 50.312 50.767 -0.455 RESID 175 (A): CB 21.643 21.643 22.457 -0.814 RESID 175 (A): H 8.575 8.575 8.380 0.195 RESID 176 (N): N 117.370 117.370 117.485 -0.115 RESID 176 (N): C 173.370 173.370 172.661 0.709 RESID 176 (N): CA 51.599 51.599 53.660 -2.061 RESID 176 (N): CB 41.957 41.957 41.555 0.402 RESID 176 (N): H 8.762 8.762 7.867 0.895 RESID 177 (Y): N 122.724 122.724 123.895 -1.171 RESID 177 (Y): C 173.924 173.924 175.750 -1.826 RESID 177 (Y): CA 56.438 56.438 57.011 -0.573 RESID 177 (Y): CB 42.401 42.401 39.289 3.112 RESID 177 (Y): H 9.570 9.570 9.263 0.307 RESID 178 (K): N 127.067 127.067 123.761 3.306 RESID 178 (K): C 174.336 174.336 175.710 -1.374 RESID 178 (K): CA 54.243 54.243 55.966 -1.723 RESID 178 (K): CB 33.951 33.951 33.377 0.574 RESID 178 (K): H 8.284 8.284 8.510 -0.226 N HA C CA CB H RESID 4 (N): 2.023 ----- 0.259 -0.848 -1.009 0.217 RESID 5 (F): 2.264 ----- -1.092 0.399 0.508 0.300 RESID 6 (V): 2.062 ----- -0.506 -2.580 0.745 -0.298 RESID 7 (G): -3.606 ----- -1.194 1.642 ----- -0.339 RESID 8 (L): -0.495 ----- 0.199 -1.484 0.109 0.415 RESID 9 (T): -3.268 ----- -0.129 -0.570 0.147 0.498 RESID 10 (W): -2.033 ----- 0.299 0.596 -0.929 0.756 RESID 11 (G): -0.143 ----- -1.041 1.514 ----- -0.822 RESID 12 (E): -6.484 ----- 0.018 -2.104 1.853 -0.245 RESID 13 (T): 6.276 ----- 0.384 1.254 -1.213 0.980 RESID 14 (S): 2.502 ----- -0.054 -1.576 0.347 0.551 RESID 15 (N): 1.857 ----- 0.751 -2.313 1.395 -0.081 RESID 16 (N): 1.809 ----- 0.517 -0.099 -1.345 0.091 RESID 21 (K): ----- ----- 0.099 0.341 ----- ----- RESID 22 (S): 0.999 ----- 1.660 -0.437 -0.231 0.021 RESID 23 (L): 0.779 ----- 0.984 0.671 -1.581 -0.366 RESID 24 (N): -0.389 ----- 0.609 0.554 -3.203 -0.445 RESID 25 (R): 1.159 ----- -0.382 -0.656 -0.667 -0.713 RESID 26 (N): 1.979 ----- 0.982 0.021 -1.312 -0.023 RESID 27 (L): 0.350 ----- 1.804 0.331 0.135 -0.128 RESID 28 (N): -3.385 ----- 0.156 -0.067 0.056 -0.224 RESID 29 (S): -0.416 ----- -0.517 -0.646 -2.068 -0.243 RESID 30 (P): ----- ----- -0.344 -0.738 -0.343 ----- RESID 31 (N): 0.139 ----- 0.356 0.093 1.588 -0.239 RESID 32 (L): 2.800 ----- 1.318 -0.683 -1.967 0.231 RESID 33 (D): 1.762 ----- 0.295 0.133 -0.824 -0.093 RESID 34 (K): -1.978 ----- -1.238 -2.367 -0.033 -0.542 RESID 35 (V): 8.999 ----- 0.444 -0.778 -0.364 0.278 RESID 36 (I): 2.455 ----- 0.435 -0.727 0.443 0.298 RESID 37 (D): -0.444 ----- -1.510 -1.401 -1.287 -0.773 RESID 38 (N): 3.945 ----- 0.559 0.044 -0.336 -0.228 RESID 39 (T): 0.283 ----- 1.616 0.520 0.480 0.863 RESID 40 (G): 0.545 ----- -0.348 1.262 ----- 0.585 RESID 41 (T): 3.965 ----- -1.795 -0.157 1.697 0.366 RESID 42 (W): -0.759 ----- -1.537 -2.371 -0.336 -0.229 RESID 43 (G): 5.629 ----- -0.243 -1.151 ----- 0.549 RESID 44 (I): -3.314 ----- -1.675 -1.889 2.490 1.145 RESID 45 (R): -7.267 ----- -0.250 -1.578 0.482 -0.415 RESID 46 (A): -9.426 ----- 0.197 -1.433 -0.003 -0.011 RESID 47 (G): -2.634 ----- 0.319 0.362 ----- -1.264 RESID 48 (Q): -0.449 ----- -0.085 0.458 0.684 0.540 RESID 49 (Q): -0.101 ----- -1.245 -1.209 -0.627 0.763 RESID 50 (F): 4.190 ----- -0.029 -2.358 -1.474 -0.293 RESID 51 (E): 1.590 ----- 1.722 1.126 -1.456 0.014 RESID 52 (Q): -4.752 ----- 0.306 -0.161 -1.516 -0.204 RESID 53 (G): 4.863 ----- -3.719 1.577 ----- -1.005 RESID 54 (R): -3.884 ----- -1.433 -1.387 -2.108 -1.048 RESID 55 (Y): -2.701 ----- -0.376 -0.049 -0.195 -0.723 RESID 56 (Y): -2.280 ----- 0.427 -0.825 -2.118 -1.350 RESID 57 (A): -2.626 ----- -0.470 -1.650 0.079 0.560 RESID 58 (T): -2.718 ----- -0.055 1.485 0.969 0.211 RESID 59 (Y): 1.168 ----- 0.272 0.552 0.163 1.008 RESID 60 (E): 2.833 ----- -0.492 -2.274 -0.700 -1.276 RESID 61 (N): 1.176 ----- -1.135 -0.754 ----- -0.405 RESID 62 (I): ----- ----- 0.252 0.509 0.786 ----- RESID 63 (S): 0.365 ----- -0.247 -2.651 1.544 -0.430 RESID 64 (D): 2.723 ----- 1.385 -0.316 -1.354 0.172 RESID 65 (T): 4.847 ----- 1.129 0.484 -1.154 0.364 RESID 66 (S): 4.316 ----- ----- 0.414 0.125 0.139 RESID 67 (S): ----- ----- 0.937 1.130 ----- ----- RESID 68 (G): 0.976 ----- 0.547 0.760 ----- 0.464 RESID 69 (N): 0.151 ----- -0.948 0.039 -1.922 -0.553 RESID 73 (Q): ----- ----- -0.517 -1.302 ----- ----- RESID 74 (Q): 3.453 ----- -0.121 -2.582 0.620 0.447 RESID 75 (N): 0.061 ----- 0.071 -2.680 -1.135 -0.529 RESID 76 (L): 5.588 ----- -0.565 0.320 -0.743 0.590 RESID 77 (L): 7.893 ----- 0.046 -1.442 -0.256 0.861 RESID 78 (G): 0.116 ----- -0.935 0.260 ----- -0.033 RESID 79 (S): -3.927 ----- -1.928 0.998 1.395 -0.001 RESID 80 (Y): -1.905 ----- 0.093 1.431 2.686 -0.953 RESID 81 (D): -0.740 ----- -0.318 0.529 1.267 -0.877 RESID 82 (A): 0.402 ----- 0.687 -1.068 0.924 0.854 RESID 83 (F): -6.573 ----- 2.012 -2.728 0.518 -1.323 RESID 84 (L): 1.677 ----- -0.693 -0.494 -0.851 1.277 RESID 85 (P): ----- ----- -0.040 -0.607 0.041 ----- RESID 86 (I): -7.050 ----- 0.459 -0.844 0.734 0.161 RESID 87 (G): -5.364 ----- 0.628 0.441 ----- -0.372 RESID 88 (D): -0.616 ----- 0.135 -0.931 -0.022 -0.124 RESID 89 (N): 0.718 ----- 0.408 -0.491 0.866 -0.339 RESID 90 (N): 1.444 ----- -0.733 0.680 -3.025 -0.153 RESID 91 (T): 7.455 ----- 1.099 1.138 -3.308 0.187 RESID 92 (K): 0.507 ----- -0.668 -1.085 1.036 0.522 RESID 93 (L): -5.745 ----- 0.732 -1.174 1.433 0.598 RESID 94 (F): -3.476 ----- -1.953 0.820 1.957 1.030 RESID 95 (G): -1.143 ----- -0.900 -1.190 ----- 0.107 RESID 96 (G): -0.315 ----- -0.120 1.257 ----- 0.362 RESID 97 (A): -4.507 ----- 1.819 -0.776 1.213 0.306 RESID 98 (T): 7.914 ----- -0.910 1.397 1.156 0.270 RESID 99 (L): 2.937 ----- 0.423 -2.055 0.746 0.592 RESID 100 (G): -3.741 ----- -1.973 1.104 ----- 0.501 RESID 101 (L): 2.296 ----- -0.939 -2.179 0.894 0.145 RESID 102 (V): 0.642 ----- -1.134 -0.523 2.323 0.193 RESID 103 (K): -0.351 ----- -0.329 -0.475 0.307 0.377 RESID 104 (L): 5.137 ----- 0.211 -0.259 -0.640 0.857 RESID 105 (E): ----- ----- -1.214 -0.037 1.254 ----- RESID 106 (Q): 1.455 ----- -0.092 -0.728 -0.292 0.079 RESID 107 (D): 2.965 ----- 1.169 -0.454 1.222 -0.387 RESID 108 (G): 1.987 ----- 0.307 -0.764 ----- 0.197 RESID 109 (K): -0.053 ----- 0.174 -0.758 -1.309 0.049 RESID 110 (G): 1.077 ----- 0.130 0.238 ----- -0.198 RESID 111 (F): -2.270 ----- -0.560 0.351 -0.888 -0.239 RESID 112 (K): -0.925 ----- -0.032 -0.153 1.497 -0.318 RESID 113 (R): -0.559 ----- -0.225 0.846 -0.654 -0.084 RESID 114 (D): 0.758 ----- -0.333 -1.391 0.077 -0.276 RESID 115 (S): -3.986 ----- 0.987 -0.963 0.423 -0.500 RESID 116 (D): -0.550 ----- 0.762 -0.696 -0.677 -0.122 RESID 117 (V): 1.369 ----- 1.236 -0.575 -1.722 0.221 RESID 118 (G): -0.319 ----- 0.072 -1.075 ----- 1.010 RESID 119 (Y): -2.163 ----- 0.301 -2.328 1.468 0.076 RESID 120 (A): -3.163 ----- -0.400 -0.116 0.990 0.229 RESID 121 (A): -4.285 ----- -0.026 -1.703 0.599 0.516 RESID 122 (G): -1.336 ----- -0.860 0.070 ----- 0.629 RESID 123 (L): -1.582 ----- 0.264 -1.671 0.944 -0.311 RESID 124 (Q): -4.956 ----- 0.085 -0.442 -5.736 0.071 RESID 125 (A): -3.269 ----- 0.290 -1.569 0.603 0.370 RESID 126 (G): -3.262 ----- -0.704 1.348 ----- 0.149 RESID 127 (I): 3.216 ----- -1.853 -1.877 1.038 0.380 RESID 128 (L): 1.940 ----- -2.303 -0.478 3.301 0.943 RESID 129 (Q): 0.047 ----- 0.458 -1.632 -0.152 0.425 RESID 130 (E): 1.695 ----- 1.123 0.461 -4.187 -0.326 RESID 131 (L): 1.932 ----- -0.549 -0.628 -0.354 0.229 RESID 132 (S): 0.356 ----- 0.742 -1.738 0.412 0.415 RESID 133 (K): ----- ----- 0.592 1.756 0.154 ----- RESID 134 (N): -6.683 ----- -0.080 0.012 -0.022 -0.484 RESID 135 (A): 1.719 ----- 1.279 -0.270 0.904 -0.372 RESID 136 (S): 0.729 ----- -0.895 -0.419 0.650 0.909 RESID 137 (I): -6.341 ----- -1.074 -0.540 1.758 -0.133 RESID 138 (E): -2.363 ----- -1.704 -0.940 2.924 0.414 RESID 139 (G): -1.812 ----- -0.995 -1.273 ----- 0.296 RESID 140 (G): -3.398 ----- -2.483 -0.074 ----- -0.896 RESID 141 (Y): 1.291 ----- -0.042 -1.778 -0.593 0.034 RESID 142 (R): 7.311 ----- 0.035 -1.112 -0.041 -0.180 RESID 143 (Y): 8.058 ----- -1.355 0.089 0.597 -0.019 RESID 144 (L): 2.804 ----- 0.370 -1.410 -1.089 -0.637 RESID 145 (R): 1.795 ----- 0.971 -0.378 -2.913 0.083 RESID 146 (T): ----- ----- -1.406 -2.492 0.570 ----- RESID 147 (N): -2.503 ----- 1.235 -1.191 -3.682 -0.472 RESID 148 (A): 2.004 ----- -0.055 -0.370 -1.163 -0.160 RESID 149 (S): 0.693 ----- -0.501 -1.431 1.471 -0.127 RESID 150 (T): -0.595 ----- -1.177 -1.289 -0.129 0.202 RESID 151 (E): 1.099 ----- 0.275 0.085 -0.574 -0.140 RESID 152 (M): -1.895 ----- -0.402 -1.388 -0.463 -0.496 RESID 153 (T): 4.083 ----- -0.065 0.007 0.183 0.224 RESID 156 (G): ----- ----- 0.655 0.934 ----- ----- RESID 157 (G): 1.017 ----- 0.353 -0.268 ----- -0.231 RESID 158 (N): 0.154 ----- 0.728 -0.608 -2.235 0.127 RESID 159 (K): -0.904 ----- 0.021 1.407 -1.345 -0.340 RESID 160 (L): 1.446 ----- 0.045 0.515 -0.227 -0.546 RESID 161 (G): 1.640 ----- 0.540 0.909 ----- 0.459 RESID 162 (S): -2.365 ----- -1.091 0.616 -1.655 -0.164 RESID 163 (L): 2.032 ----- 0.170 -1.654 1.439 -0.627 RESID 164 (D): 4.262 ----- -0.218 -0.743 -0.608 0.495 RESID 167 (S): ----- ----- -0.988 -0.986 ----- ----- RESID 168 (S): -1.823 ----- -0.032 -1.369 1.184 -0.125 RESID 169 (S): ----- ----- -1.471 -1.446 1.651 ----- RESID 170 (Q): -3.439 ----- 0.060 -0.775 -0.494 0.718 RESID 171 (F): 4.668 ----- -0.795 -1.857 -0.679 -1.060 RESID 172 (Y): 0.248 ----- -2.416 -1.330 0.157 -0.259 RESID 173 (L): -6.867 ----- 1.551 -1.813 0.050 0.716 RESID 174 (G): -2.684 ----- -1.505 -1.306 ----- 0.130 RESID 175 (A): -0.262 ----- -0.269 -0.455 -0.814 0.195 RESID 176 (N): -0.115 ----- 0.709 -2.061 0.402 0.895 RESID 177 (Y): -1.171 ----- -1.826 -0.573 3.112 0.307 RESID 178 (K): 3.306 ----- -1.374 -1.723 0.574 -0.226 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 153 Average Difference: -0.068 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 164 Average Difference: 0.140 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 165 Average Difference: 0.526 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 137 Average Difference: 0.086 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 153 Average Difference: -0.036 +/- 0.536 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 119.221 0.546 RESID 3 (D): C 175.809 175.809 175.077 0.732 RESID 3 (D): CA 53.303 53.303 52.637 0.666 RESID 3 (D): CB 42.915 42.915 44.827 -1.912 RESID 3 (D): H 8.443 8.443 8.905 -0.462 RESID 4 (N): N 123.667 123.667 119.632 4.035 RESID 4 (N): C 174.736 174.736 174.293 0.443 RESID 4 (N): CA 52.911 52.911 53.764 -0.853 RESID 4 (N): CB 39.160 39.160 40.336 -1.176 RESID 4 (N): H 8.923 8.923 8.775 0.148 RESID 5 (F): N 118.447 118.447 125.252 -6.805 RESID 5 (F): C 172.331 172.331 173.768 -1.437 RESID 5 (F): CA 56.052 56.052 57.311 -1.259 RESID 5 (F): CB 42.863 42.863 44.258 -1.395 RESID 5 (F): H 8.910 8.910 8.880 0.030 RESID 6 (V): N 116.195 116.195 122.521 -6.326 RESID 6 (V): C 174.144 174.144 174.546 -0.402 RESID 6 (V): CA 58.529 58.529 61.645 -3.116 RESID 6 (V): CB 35.818 35.818 35.908 -0.090 RESID 6 (V): H 8.903 8.903 9.305 -0.402 RESID 7 (G): N 110.150 110.150 113.361 -3.211 RESID 7 (G): C 170.825 170.825 171.549 -0.724 RESID 7 (G): CA 46.218 46.218 44.439 1.779 RESID 7 (G): H 8.670 8.670 8.952 -0.282 RESID 8 (L): N 120.059 120.059 120.324 -0.265 RESID 8 (L): C 175.596 175.596 175.100 0.496 RESID 8 (L): CA 52.933 52.933 53.344 -0.411 RESID 8 (L): CB 47.663 47.663 45.861 1.802 RESID 8 (L): H 8.562 8.562 8.129 0.433 RESID 9 (T): N 112.180 112.180 117.226 -5.046 RESID 9 (T): C 172.942 172.942 173.072 -0.130 RESID 9 (T): CA 59.539 59.539 60.862 -1.323 RESID 9 (T): CB 70.735 70.735 69.874 0.861 RESID 9 (T): H 9.114 9.114 8.029 1.085 RESID 10 (W): N 121.476 121.476 129.130 -7.654 RESID 10 (W): C 174.622 174.622 174.343 0.279 RESID 10 (W): CA 56.418 56.418 55.399 1.019 RESID 10 (W): CB 31.877 31.877 32.102 -0.226 RESID 10 (W): H 9.022 9.022 8.478 0.544 RESID 11 (G): N 112.750 112.750 114.234 -1.484 RESID 11 (G): C 171.655 171.655 171.542 0.113 RESID 11 (G): CA 44.940 44.940 42.908 2.032 RESID 11 (G): H 7.798 7.798 8.398 -0.600 RESID 12 (E): N 117.292 117.292 120.782 -3.490 RESID 12 (E): C 175.810 175.810 175.519 0.291 RESID 12 (E): CA 53.743 53.743 55.205 -1.462 RESID 12 (E): CB 31.361 31.361 31.390 -0.028 RESID 12 (E): H 8.223 8.223 8.279 -0.056 RESID 13 (T): N 123.477 123.477 116.631 6.846 RESID 13 (T): C 174.233 174.233 173.826 0.407 RESID 13 (T): CA 61.872 61.872 61.586 0.287 RESID 13 (T): CB 69.374 69.374 69.050 0.324 RESID 13 (T): H 8.722 8.722 8.175 0.547 RESID 14 (S): N 122.220 122.220 120.463 1.757 RESID 14 (S): C 173.577 173.577 173.349 0.228 RESID 14 (S): CA 56.934 56.934 57.994 -1.060 RESID 14 (S): CB 64.249 64.249 64.350 -0.101 RESID 14 (S): H 9.225 9.225 8.496 0.729 RESID 15 (N): N 125.159 125.159 123.621 1.538 RESID 15 (N): C 174.673 174.673 175.084 -0.411 RESID 15 (N): CA 51.888 51.888 52.871 -0.983 RESID 15 (N): CB 39.777 39.777 39.251 0.526 RESID 15 (N): H 8.745 8.745 8.419 0.326 RESID 16 (N): N 120.330 120.330 121.061 -0.731 RESID 16 (N): C 175.886 175.886 175.566 0.320 RESID 16 (N): CA 52.780 52.780 53.574 -0.794 RESID 16 (N): CB 38.595 38.595 39.287 -0.692 RESID 16 (N): H 8.494 8.494 8.595 -0.101 RESID 21 (K): C 176.705 176.705 176.212 0.493 RESID 21 (K): CA 56.683 56.683 56.010 0.673 RESID 22 (S): N 115.966 115.966 122.238 -6.272 RESID 22 (S): C 174.564 174.564 174.077 0.487 RESID 22 (S): CA 58.149 58.149 58.200 -0.051 RESID 22 (S): CB 63.308 63.308 62.953 0.355 RESID 22 (S): H 8.053 8.053 9.002 -0.949 RESID 23 (L): N 123.751 123.751 125.695 -1.944 RESID 23 (L): C 176.968 176.968 176.894 0.074 RESID 23 (L): CA 55.269 55.269 55.318 -0.049 RESID 23 (L): CB 42.334 42.334 42.986 -0.652 RESID 23 (L): H 8.006 8.006 8.453 -0.447 RESID 24 (N): N 118.937 118.937 115.749 3.188 RESID 24 (N): C 175.119 175.119 173.827 1.292 RESID 24 (N): CA 52.993 52.993 52.423 0.570 RESID 24 (N): CB 38.255 38.255 40.354 -2.099 RESID 24 (N): H 8.136 8.136 8.143 -0.007 RESID 25 (R): N 121.500 121.500 121.267 0.233 RESID 25 (R): C 175.849 175.849 175.731 0.118 RESID 25 (R): CA 56.368 56.368 55.811 0.557 RESID 25 (R): CB 30.366 30.366 29.744 0.622 RESID 25 (R): H 8.097 8.097 8.531 -0.434 RESID 26 (N): N 119.196 119.196 122.714 -3.518 RESID 26 (N): C 175.122 175.122 174.367 0.755 RESID 26 (N): CA 53.061 53.061 53.063 -0.002 RESID 26 (N): CB 38.291 38.291 39.519 -1.228 RESID 26 (N): H 8.278 8.278 8.649 -0.371 RESID 27 (L): N 122.352 122.352 126.237 -3.885 RESID 27 (L): C 176.903 176.903 176.433 0.470 RESID 27 (L): CA 55.326 55.326 55.339 -0.013 RESID 27 (L): CB 42.186 42.186 42.827 -0.641 RESID 27 (L): H 7.992 7.992 8.397 -0.405 RESID 28 (N): N 118.444 118.444 118.242 0.202 RESID 28 (N): C 174.754 174.754 174.295 0.459 RESID 28 (N): CA 52.960 52.960 52.845 0.115 RESID 28 (N): CB 38.419 38.419 38.468 -0.049 RESID 28 (N): H 8.216 8.216 8.294 -0.078 RESID 29 (S): N 116.471 116.471 115.961 0.510 RESID 29 (S): C 172.778 172.778 172.646 0.132 RESID 29 (S): CA 55.982 55.982 57.984 -2.002 RESID 29 (S): CB 63.179 63.179 63.224 -0.044 RESID 29 (S): H 7.833 7.833 8.327 -0.494 RESID 30 (P): C 176.535 176.535 176.407 0.128 RESID 30 (P): CA 63.458 63.458 63.782 -0.324 RESID 30 (P): CB 31.672 31.672 31.886 -0.214 RESID 31 (N): N 118.189 118.189 115.704 2.485 RESID 31 (N): C 175.075 175.075 175.146 -0.071 RESID 31 (N): CA 53.051 53.051 53.484 -0.433 RESID 31 (N): CB 38.277 38.277 38.276 0.001 RESID 31 (N): H 8.231 8.231 8.262 -0.031 RESID 32 (L): N 122.838 122.838 122.696 0.142 RESID 32 (L): C 176.800 176.800 177.930 -1.130 RESID 32 (L): CA 55.107 55.107 56.402 -1.295 RESID 32 (L): CB 42.291 42.291 41.859 0.432 RESID 32 (L): H 8.011 8.011 8.178 -0.167 RESID 33 (D): N 120.740 120.740 119.630 1.110 RESID 33 (D): C 175.863 175.863 175.738 0.125 RESID 33 (D): CA 54.331 54.331 55.093 -0.762 RESID 33 (D): CB 40.758 40.758 40.904 -0.146 RESID 33 (D): H 8.151 8.151 8.160 -0.009 RESID 34 (K): N 120.746 120.746 117.965 2.781 RESID 34 (K): C 175.912 175.912 176.290 -0.378 RESID 34 (K): CA 55.865 55.865 56.214 -0.349 RESID 34 (K): CB 32.738 32.738 31.655 1.083 RESID 34 (K): H 7.933 7.933 8.147 -0.214 RESID 35 (V): N 121.590 121.590 119.749 1.841 RESID 35 (V): C 175.691 175.691 176.077 -0.386 RESID 35 (V): CA 62.186 62.186 63.274 -1.088 RESID 35 (V): CB 32.591 32.591 31.746 0.845 RESID 35 (V): H 7.995 7.995 8.540 -0.545 RESID 36 (I): N 124.025 124.025 115.505 8.520 RESID 36 (I): C 175.266 175.266 174.884 0.382 RESID 36 (I): CA 60.495 60.495 61.778 -1.282 RESID 36 (I): CB 38.489 38.489 38.067 0.422 RESID 36 (I): H 8.034 8.034 7.478 0.556 RESID 37 (D): N 125.860 125.860 122.301 3.559 RESID 37 (D): C 175.014 175.014 175.976 -0.962 RESID 37 (D): CA 53.719 53.719 54.924 -1.205 RESID 37 (D): CB 41.755 41.755 41.713 0.042 RESID 37 (D): H 8.190 8.190 8.449 -0.259 RESID 38 (N): N 120.770 120.770 116.495 4.275 RESID 38 (N): C 174.821 174.821 174.042 0.779 RESID 38 (N): CA 53.157 53.157 53.849 -0.692 RESID 38 (N): CB 38.663 38.663 38.156 0.507 RESID 38 (N): H 8.334 8.334 8.271 0.063 RESID 39 (T): N 115.976 115.976 118.099 -2.123 RESID 39 (T): C 175.226 175.226 173.462 1.764 RESID 39 (T): CA 62.215 62.215 61.703 0.512 RESID 39 (T): CB 69.618 69.618 69.244 0.374 RESID 39 (T): H 8.508 8.508 8.415 0.093 RESID 40 (G): N 115.818 115.818 112.715 3.103 RESID 40 (G): C 172.862 172.862 172.547 0.315 RESID 40 (G): CA 46.168 46.168 45.631 0.537 RESID 40 (G): H 8.819 8.819 8.102 0.717 RESID 41 (T): N 119.787 119.787 118.543 1.244 RESID 41 (T): C 172.914 172.914 173.499 -0.585 RESID 41 (T): CA 61.321 61.321 61.333 -0.012 RESID 41 (T): CB 71.499 71.499 69.729 1.770 RESID 41 (T): H 8.117 8.117 7.695 0.422 RESID 42 (W): N 128.090 128.090 127.725 0.365 RESID 42 (W): C 174.627 174.627 175.316 -0.689 RESID 42 (W): CA 55.122 55.122 56.429 -1.307 RESID 42 (W): CB 31.905 31.905 33.966 -2.061 RESID 42 (W): H 8.178 8.178 9.430 -1.252 RESID 43 (G): N 109.883 109.883 105.177 4.706 RESID 43 (G): C 172.317 172.317 172.884 -0.567 RESID 43 (G): CA 44.176 44.176 45.373 -1.197 RESID 43 (G): H 8.892 8.892 8.351 0.541 RESID 44 (I): N 118.005 118.005 119.456 -1.451 RESID 44 (I): C 173.071 173.071 174.333 -1.262 RESID 44 (I): CA 58.606 58.606 60.653 -2.047 RESID 44 (I): CB 42.130 42.130 43.458 -1.328 RESID 44 (I): H 8.879 8.879 8.015 0.864 RESID 45 (R): N 120.855 120.855 121.776 -0.921 RESID 45 (R): C 174.942 174.942 174.585 0.357 RESID 45 (R): CA 52.889 52.889 54.630 -1.741 RESID 45 (R): CB 33.952 33.952 34.932 -0.980 RESID 45 (R): H 8.708 8.708 9.266 -0.558 RESID 46 (A): N 119.127 119.127 127.461 -8.334 RESID 46 (A): C 175.693 175.693 175.345 0.348 RESID 46 (A): CA 50.620 50.620 52.256 -1.636 RESID 46 (A): CB 21.782 21.782 21.859 -0.077 RESID 46 (A): H 8.419 8.419 8.632 -0.213 RESID 47 (G): N 107.350 107.350 110.299 -2.949 RESID 47 (G): C 171.353 171.353 171.944 -0.591 RESID 47 (G): CA 45.630 45.630 46.206 -0.576 RESID 47 (G): H 7.819 7.819 9.423 -1.604 RESID 48 (Q): N 118.061 118.061 119.671 -1.610 RESID 48 (Q): C 173.671 173.671 174.406 -0.735 RESID 48 (Q): CA 54.365 54.365 53.744 0.621 RESID 48 (Q): CB 32.912 32.912 32.672 0.240 RESID 48 (Q): H 8.483 8.483 8.272 0.211 RESID 49 (Q): N 122.691 122.691 123.258 -0.567 RESID 49 (Q): C 173.291 173.291 174.023 -0.732 RESID 49 (Q): CA 54.593 54.593 55.266 -0.673 RESID 49 (Q): CB 30.750 30.750 31.533 -0.783 RESID 49 (Q): H 9.319 9.319 9.290 0.029 RESID 50 (F): N 126.379 126.379 128.204 -1.825 RESID 50 (F): C 175.918 175.918 175.131 0.787 RESID 50 (F): CA 55.013 55.013 55.964 -0.951 RESID 50 (F): CB 39.974 39.974 42.736 -2.762 RESID 50 (F): H 8.781 8.781 9.464 -0.683 RESID 51 (E): N 121.087 121.087 120.112 0.975 RESID 51 (E): C 178.452 178.452 175.757 2.695 RESID 51 (E): CA 60.435 60.435 58.233 2.201 RESID 51 (E): CB 28.686 28.686 29.145 -0.459 RESID 51 (E): H 8.975 8.975 7.516 1.459 RESID 52 (Q): N 111.198 111.198 117.247 -6.049 RESID 52 (Q): C 176.031 176.031 175.146 0.885 RESID 52 (Q): CA 55.836 55.836 55.185 0.651 RESID 52 (Q): CB 28.617 28.617 29.192 -0.575 RESID 52 (Q): H 7.955 7.955 7.595 0.360 RESID 53 (G): N 110.800 110.800 107.553 3.247 RESID 53 (G): C 169.076 169.076 171.660 -2.584 RESID 53 (G): CA 45.303 45.303 45.676 -0.373 RESID 53 (G): H 6.696 6.696 7.454 -0.758 RESID 54 (R): N 111.857 111.857 122.595 -10.738 RESID 54 (R): C 172.397 172.397 174.794 -2.397 RESID 54 (R): CA 54.227 54.227 53.334 0.893 RESID 54 (R): CB 31.755 31.755 34.589 -2.834 RESID 54 (R): H 8.216 8.216 8.813 -0.597 RESID 55 (Y): N 116.379 116.379 118.284 -1.905 RESID 55 (Y): C 175.461 175.461 174.910 0.551 RESID 55 (Y): CA 55.296 55.296 59.665 -4.369 RESID 55 (Y): CB 41.539 41.539 36.924 4.615 RESID 55 (Y): H 8.477 8.477 8.291 0.186 RESID 56 (Y): N 114.651 114.651 117.841 -3.190 RESID 56 (Y): C 173.431 173.431 173.697 -0.266 RESID 56 (Y): CA 55.886 55.886 59.100 -3.214 RESID 56 (Y): CB 37.595 37.595 41.313 -3.718 RESID 56 (Y): H 8.221 8.221 8.490 -0.269 RESID 57 (A): N 125.460 125.460 121.372 4.088 RESID 57 (A): C 175.737 175.737 175.450 0.287 RESID 57 (A): CA 49.148 49.148 50.476 -1.328 RESID 57 (A): CB 20.777 20.777 21.993 -1.216 RESID 57 (A): H 9.034 9.034 7.829 1.205 RESID 58 (T): N 116.923 116.923 116.965 -0.042 RESID 58 (T): C 173.462 173.462 173.268 0.194 RESID 58 (T): CA 61.458 61.458 60.637 0.821 RESID 58 (T): CB 71.683 71.683 70.215 1.468 RESID 58 (T): H 8.907 8.907 8.874 0.033 RESID 59 (Y): N 126.784 126.784 124.455 2.329 RESID 59 (Y): C 173.954 173.954 175.216 -1.262 RESID 59 (Y): CA 55.682 55.682 56.452 -0.770 RESID 59 (Y): CB 41.320 41.320 41.812 -0.492 RESID 59 (Y): H 8.974 8.974 9.142 -0.168 RESID 60 (E): N 124.211 124.211 119.931 4.280 RESID 60 (E): C 173.989 173.989 174.761 -0.772 RESID 60 (E): CA 52.924 52.924 54.770 -1.846 RESID 60 (E): CB 33.742 33.742 34.645 -0.902 RESID 60 (E): H 8.049 8.049 8.657 -0.608 RESID 61 (N): N 118.358 118.358 120.093 -1.735 RESID 61 (N): C 173.609 173.609 172.979 0.630 RESID 61 (N): CA 52.281 52.281 53.478 -1.197 RESID 61 (N): H 8.155 8.155 8.937 -0.782 RESID 62 (I): C 174.902 174.902 174.921 -0.019 RESID 62 (I): CA 60.980 60.980 60.533 0.446 RESID 62 (I): CB 40.772 40.772 40.589 0.183 RESID 63 (S): N 121.368 121.368 120.075 1.293 RESID 63 (S): C 173.027 173.027 175.312 -2.285 RESID 63 (S): CA 57.295 57.295 60.373 -3.078 RESID 63 (S): CB 64.306 64.306 64.601 -0.295 RESID 63 (S): H 8.339 8.339 9.033 -0.694 RESID 64 (D): N 124.300 124.300 117.100 7.200 RESID 64 (D): C 176.570 176.570 176.083 0.487 RESID 64 (D): CA 53.291 53.291 56.881 -3.590 RESID 64 (D): CB 42.484 42.484 39.627 2.857 RESID 64 (D): H 8.596 8.596 8.684 -0.088 RESID 65 (T): N 116.756 116.756 115.673 1.083 RESID 65 (T): C 175.975 175.975 176.590 -0.615 RESID 65 (T): CA 61.608 61.608 62.648 -1.040 RESID 65 (T): CB 68.856 68.856 69.565 -0.709 RESID 65 (T): H 8.581 8.581 8.196 0.385 RESID 66 (S): N 119.276 119.276 123.035 -3.759 RESID 66 (S): CA 59.728 59.728 60.110 -0.382 RESID 66 (S): CB 63.514 63.514 63.392 0.122 RESID 66 (S): H 8.492 8.492 8.770 -0.278 RESID 67 (S): C 175.122 175.122 173.674 1.448 RESID 67 (S): CA 58.554 58.554 58.435 0.119 RESID 68 (G): N 110.266 110.266 108.740 1.526 RESID 68 (G): C 173.832 173.832 171.840 1.992 RESID 68 (G): CA 45.207 45.207 45.504 -0.297 RESID 68 (G): H 8.184 8.184 7.334 0.850 RESID 69 (N): N 118.584 118.584 119.980 -1.396 RESID 69 (N): C 174.239 174.239 175.998 -1.759 RESID 69 (N): CA 52.730 52.730 52.242 0.488 RESID 69 (N): CB 38.938 38.938 39.877 -0.939 RESID 69 (N): H 7.972 7.972 8.079 -0.107 RESID 73 (Q): C 173.610 173.610 173.667 -0.057 RESID 73 (Q): CA 53.449 53.449 55.134 -1.685 RESID 74 (Q): N 123.659 123.659 125.434 -1.775 RESID 74 (Q): C 173.276 173.276 174.506 -1.230 RESID 74 (Q): CA 53.544 53.544 54.738 -1.194 RESID 74 (Q): CB 34.344 34.344 32.289 2.055 RESID 74 (Q): H 8.697 8.697 8.158 0.539 RESID 75 (N): N 118.720 118.720 122.052 -3.332 RESID 75 (N): C 173.733 173.733 174.046 -0.313 RESID 75 (N): CA 50.269 50.269 52.680 -2.411 RESID 75 (N): CB 40.070 40.070 40.987 -0.917 RESID 75 (N): H 8.295 8.295 8.486 -0.191 RESID 76 (L): N 124.353 124.353 125.325 -0.972 RESID 76 (L): C 174.267 174.267 174.918 -0.651 RESID 76 (L): CA 53.916 53.916 54.888 -0.972 RESID 76 (L): CB 44.633 44.633 43.162 1.471 RESID 76 (L): H 8.847 8.847 8.067 0.780 RESID 77 (L): N 124.437 124.437 121.830 2.607 RESID 77 (L): C 175.188 175.188 175.381 -0.193 RESID 77 (L): CA 52.934 52.934 53.968 -1.034 RESID 77 (L): CB 45.115 45.115 46.310 -1.196 RESID 77 (L): H 9.222 9.222 8.712 0.510 RESID 78 (G): N 107.288 107.288 107.376 -0.088 RESID 78 (G): C 171.733 171.733 173.331 -1.598 RESID 78 (G): CA 44.160 44.160 43.990 0.170 RESID 78 (G): H 9.132 9.132 8.893 0.239 RESID 79 (S): N 117.437 117.437 122.422 -4.985 RESID 79 (S): C 171.279 171.279 173.286 -2.007 RESID 79 (S): CA 57.272 57.272 58.032 -0.760 RESID 79 (S): CB 65.596 65.596 64.601 0.995 RESID 79 (S): H 8.210 8.210 8.578 -0.368 RESID 80 (Y): N 122.901 122.901 129.624 -6.723 RESID 80 (Y): C 173.757 173.757 173.205 0.552 RESID 80 (Y): CA 56.243 56.243 57.137 -0.894 RESID 80 (Y): CB 42.570 42.570 41.622 0.948 RESID 80 (Y): H 8.092 8.092 8.912 -0.820 RESID 81 (D): N 122.808 122.808 127.022 -4.214 RESID 81 (D): C 173.607 173.607 173.289 0.318 RESID 81 (D): CA 52.665 52.665 52.627 0.038 RESID 81 (D): CB 45.787 45.787 45.937 -0.150 RESID 81 (D): H 8.268 8.268 8.595 -0.327 RESID 82 (A): N 121.201 121.201 121.810 -0.609 RESID 82 (A): C 177.094 177.094 176.421 0.673 RESID 82 (A): CA 49.745 49.745 50.574 -0.829 RESID 82 (A): CB 21.511 21.511 20.693 0.818 RESID 82 (A): H 8.931 8.931 7.812 1.119 RESID 83 (F): N 116.305 116.305 122.429 -6.124 RESID 83 (F): C 176.299 176.299 174.080 2.219 RESID 83 (F): CA 52.664 52.664 56.190 -3.526 RESID 83 (F): CB 42.121 42.121 40.926 1.195 RESID 83 (F): H 7.404 7.404 8.132 -0.728 RESID 84 (L): N 122.208 122.208 119.495 2.713 RESID 84 (L): C 173.599 173.599 174.650 -1.051 RESID 84 (L): CA 51.874 51.874 52.580 -0.706 RESID 84 (L): CB 45.366 45.366 46.183 -0.817 RESID 84 (L): H 9.049 9.049 7.918 1.131 RESID 85 (P): C 175.877 175.877 175.937 -0.060 RESID 85 (P): CA 63.041 63.041 63.352 -0.311 RESID 85 (P): CB 31.486 31.486 31.343 0.143 RESID 86 (I): N 119.588 119.588 126.932 -7.344 RESID 86 (I): C 175.749 175.749 175.013 0.736 RESID 86 (I): CA 59.267 59.267 60.258 -0.991 RESID 86 (I): CB 39.835 39.835 39.082 0.753 RESID 86 (I): H 8.205 8.205 8.025 0.180 RESID 87 (G): N 112.396 112.396 116.239 -3.843 RESID 87 (G): C 174.218 174.218 173.575 0.643 RESID 87 (G): CA 45.692 45.692 45.831 -0.139 RESID 87 (G): H 8.364 8.364 8.799 -0.435 RESID 88 (D): N 122.109 122.109 121.585 0.524 RESID 88 (D): C 175.839 175.839 175.422 0.417 RESID 88 (D): CA 53.535 53.535 54.986 -1.451 RESID 88 (D): CB 41.132 41.132 41.666 -0.534 RESID 88 (D): H 8.249 8.249 8.635 -0.386 RESID 89 (N): N 116.308 116.308 117.217 -0.909 RESID 89 (N): C 175.100 175.100 174.165 0.935 RESID 89 (N): CA 53.922 53.922 53.566 0.356 RESID 89 (N): CB 38.183 38.183 38.841 -0.658 RESID 89 (N): H 8.449 8.449 8.589 -0.141 RESID 90 (N): N 115.987 115.987 117.607 -1.620 RESID 90 (N): C 173.909 173.909 175.659 -1.750 RESID 90 (N): CA 54.386 54.386 53.473 0.913 RESID 90 (N): CB 37.657 37.657 40.385 -2.728 RESID 90 (N): H 8.477 8.477 8.476 0.001 RESID 91 (T): N 116.991 116.991 115.928 1.063 RESID 91 (T): C 173.763 173.763 173.585 0.178 RESID 91 (T): CA 62.170 62.170 62.800 -0.630 RESID 91 (T): CB 68.706 68.706 69.266 -0.560 RESID 91 (T): H 7.600 7.600 8.249 -0.649 RESID 92 (K): N 124.349 124.349 124.107 0.242 RESID 92 (K): C 175.815 175.815 176.217 -0.402 RESID 92 (K): CA 54.406 54.406 54.965 -0.560 RESID 92 (K): CB 34.498 34.498 32.923 1.575 RESID 92 (K): H 9.249 9.249 8.605 0.644 RESID 93 (L): N 123.462 123.462 129.230 -5.768 RESID 93 (L): C 176.260 176.260 175.665 0.595 RESID 93 (L): CA 53.829 53.829 55.179 -1.350 RESID 93 (L): CB 43.614 43.614 41.921 1.693 RESID 93 (L): H 8.650 8.650 8.052 0.598 RESID 94 (F): N 119.497 119.497 123.118 -3.621 RESID 94 (F): C 173.154 173.154 175.213 -2.059 RESID 94 (F): CA 55.136 55.136 54.248 0.888 RESID 94 (F): CB 44.093 44.093 42.216 1.877 RESID 94 (F): H 8.485 8.485 7.470 1.015 RESID 95 (G): N 105.945 105.945 106.821 -0.876 RESID 95 (G): C 171.815 171.815 172.822 -1.007 RESID 95 (G): CA 44.382 44.382 45.674 -1.292 RESID 95 (G): H 8.256 8.256 8.123 0.133 RESID 96 (G): N 110.432 110.432 110.564 -0.132 RESID 96 (G): C 171.826 171.826 172.073 -0.247 RESID 96 (G): CA 46.886 46.886 45.532 1.354 RESID 96 (G): H 9.005 9.005 8.279 0.726 RESID 97 (A): N 117.509 117.509 121.591 -4.082 RESID 97 (A): C 176.928 176.928 175.234 1.694 RESID 97 (A): CA 49.401 49.401 50.847 -1.446 RESID 97 (A): CB 23.425 23.425 22.573 0.852 RESID 97 (A): H 8.039 8.039 8.143 -0.104 RESID 98 (T): N 118.891 118.891 114.632 4.259 RESID 98 (T): C 172.492 172.492 173.035 -0.543 RESID 98 (T): CA 61.730 61.730 59.452 2.278 RESID 98 (T): CB 73.046 73.046 71.150 1.895 RESID 98 (T): H 8.379 8.379 8.100 0.279 RESID 99 (L): N 124.958 124.958 119.866 5.092 RESID 99 (L): C 175.753 175.753 174.815 0.938 RESID 99 (L): CA 53.474 53.474 54.219 -0.745 RESID 99 (L): CB 47.243 47.243 44.944 2.299 RESID 99 (L): H 8.880 8.880 8.347 0.533 RESID 100 (G): N 106.645 106.645 109.868 -3.223 RESID 100 (G): C 169.886 169.886 172.000 -2.114 RESID 100 (G): CA 46.631 46.631 45.191 1.440 RESID 100 (G): H 8.635 8.635 8.614 0.021 RESID 101 (L): N 121.823 121.823 115.897 5.926 RESID 101 (L): C 174.876 174.876 175.061 -0.185 RESID 101 (L): CA 53.071 53.071 54.627 -1.556 RESID 101 (L): CB 46.646 46.646 45.538 1.107 RESID 101 (L): H 9.088 9.088 8.657 0.431 RESID 102 (V): N 118.857 118.857 122.089 -3.232 RESID 102 (V): C 174.015 174.015 175.094 -1.079 RESID 102 (V): CA 59.666 59.666 60.489 -0.823 RESID 102 (V): CB 35.406 35.406 33.284 2.122 RESID 102 (V): H 8.291 8.291 8.407 -0.116 RESID 103 (K): N 126.552 126.552 127.655 -1.103 RESID 103 (K): C 174.712 174.712 174.039 0.673 RESID 103 (K): CA 54.433 54.433 54.520 -0.087 RESID 103 (K): CB 35.733 35.733 35.721 0.012 RESID 103 (K): H 9.141 9.141 8.142 0.999 RESID 104 (L): N 129.605 129.605 126.113 3.492 RESID 104 (L): C 175.344 175.344 175.298 0.046 RESID 104 (L): CA 53.492 53.492 54.343 -0.851 RESID 104 (L): CB 45.004 45.004 44.994 0.010 RESID 104 (L): H 8.921 8.921 8.743 0.178 RESID 105 (E): C 174.715 174.715 174.210 0.505 RESID 105 (E): CA 54.626 54.626 56.996 -2.370 RESID 105 (E): CB 33.055 33.055 33.182 -0.127 RESID 106 (Q): N 121.991 121.991 123.811 -1.820 RESID 106 (Q): C 175.002 175.002 174.343 0.659 RESID 106 (Q): CA 54.679 54.679 54.834 -0.155 RESID 106 (Q): CB 30.252 30.252 31.865 -1.613 RESID 106 (Q): H 8.532 8.532 8.571 -0.039 RESID 107 (D): N 123.884 123.884 124.319 -0.435 RESID 107 (D): C 176.352 176.352 176.081 0.271 RESID 107 (D): CA 54.108 54.108 54.977 -0.869 RESID 107 (D): CB 41.448 41.448 40.989 0.459 RESID 107 (D): H 8.414 8.414 8.488 -0.074 RESID 108 (G): N 110.294 110.294 110.982 -0.688 RESID 108 (G): C 174.111 174.111 173.229 0.882 RESID 108 (G): CA 44.992 44.992 44.944 0.048 RESID 108 (G): H 8.226 8.226 8.106 0.120 RESID 109 (K): N 121.045 121.045 121.556 -0.511 RESID 109 (K): C 176.988 176.988 176.007 0.981 RESID 109 (K): CA 56.243 56.243 55.548 0.695 RESID 109 (K): CB 31.957 31.957 31.167 0.790 RESID 109 (K): H 8.130 8.130 8.321 -0.191 RESID 110 (G): N 109.975 109.975 112.119 -2.144 RESID 110 (G): C 173.856 173.856 173.126 0.730 RESID 110 (G): CA 44.969 44.969 45.414 -0.445 RESID 110 (G): H 8.313 8.313 8.162 0.151 RESID 111 (F): N 119.873 119.873 119.984 -0.111 RESID 111 (F): C 175.195 175.195 174.151 1.044 RESID 111 (F): CA 57.334 57.334 56.868 0.466 RESID 111 (F): CB 39.311 39.311 40.073 -0.762 RESID 111 (F): H 7.848 7.848 7.386 0.462 RESID 112 (K): N 122.900 122.900 119.732 3.168 RESID 112 (K): C 175.898 175.898 176.689 -0.791 RESID 112 (K): CA 55.928 55.928 54.871 1.056 RESID 112 (K): CB 32.741 32.741 34.273 -1.532 RESID 112 (K): H 8.073 8.073 8.335 -0.262 RESID 113 (R): N 123.302 123.302 122.075 1.227 RESID 113 (R): C 175.762 175.762 176.172 -0.410 RESID 113 (R): CA 55.877 55.877 56.968 -1.091 RESID 113 (R): CB 30.678 30.678 30.280 0.398 RESID 113 (R): H 8.277 8.277 8.612 -0.335 RESID 114 (D): N 122.193 122.193 117.122 5.071 RESID 114 (D): C 175.875 175.875 175.193 0.682 RESID 114 (D): CA 54.219 54.219 53.813 0.406 RESID 114 (D): CB 41.279 41.279 40.998 0.281 RESID 114 (D): H 8.300 8.300 8.633 -0.333 RESID 115 (S): N 114.844 114.844 116.486 -1.642 RESID 115 (S): C 173.567 173.567 174.645 -1.078 RESID 115 (S): CA 57.538 57.538 58.400 -0.862 RESID 115 (S): CB 64.306 64.306 63.260 1.046 RESID 115 (S): H 8.071 8.071 7.857 0.214 RESID 116 (D): N 122.371 122.371 120.837 1.534 RESID 116 (D): C 175.096 175.096 174.053 1.043 RESID 116 (D): CA 53.960 53.960 55.928 -1.968 RESID 116 (D): CB 42.394 42.394 41.504 0.890 RESID 116 (D): H 8.400 8.400 8.712 -0.312 RESID 117 (V): N 120.462 120.462 112.388 8.074 RESID 117 (V): C 175.349 175.349 174.164 1.185 RESID 117 (V): CA 60.785 60.785 60.689 0.096 RESID 117 (V): CB 33.507 33.507 33.014 0.493 RESID 117 (V): H 8.014 8.014 7.485 0.529 RESID 118 (G): N 112.807 112.807 112.500 0.307 RESID 118 (G): C 172.079 172.079 172.649 -0.570 RESID 118 (G): CA 43.255 43.255 44.642 -1.387 RESID 118 (G): H 8.871 8.871 7.934 0.937 RESID 119 (Y): N 117.704 117.704 125.285 -7.581 RESID 119 (Y): C 175.024 175.024 174.790 0.234 RESID 119 (Y): CA 55.968 55.968 58.472 -2.504 RESID 119 (Y): CB 41.089 41.089 39.186 1.903 RESID 119 (Y): H 8.406 8.406 8.143 0.263 RESID 120 (A): N 122.050 122.050 127.552 -5.502 RESID 120 (A): C 175.218 175.218 175.579 -0.361 RESID 120 (A): CA 49.661 49.661 49.668 -0.007 RESID 120 (A): CB 23.187 23.187 22.167 1.020 RESID 120 (A): H 8.605 8.605 8.060 0.545 RESID 121 (A): N 119.839 119.839 124.102 -4.263 RESID 121 (A): C 175.881 175.881 175.850 0.031 RESID 121 (A): CA 50.340 50.340 52.284 -1.944 RESID 121 (A): CB 22.465 22.465 21.819 0.646 RESID 121 (A): H 8.476 8.476 8.031 0.445 RESID 122 (G): N 107.807 107.807 108.871 -1.064 RESID 122 (G): C 171.191 171.191 172.161 -0.970 RESID 122 (G): CA 46.065 46.065 46.013 0.052 RESID 122 (G): H 8.931 8.931 8.246 0.685 RESID 123 (L): N 118.400 118.400 119.521 -1.121 RESID 123 (L): C 174.684 174.684 174.556 0.128 RESID 123 (L): CA 53.227 53.227 54.937 -1.710 RESID 123 (L): CB 48.385 48.385 47.279 1.106 RESID 123 (L): H 8.351 8.351 9.011 -0.660 RESID 124 (Q): N 113.455 113.455 119.405 -5.950 RESID 124 (Q): C 173.895 173.895 174.159 -0.264 RESID 124 (Q): CA 54.004 54.004 53.795 0.209 RESID 124 (Q): CB 28.135 28.135 33.699 -5.564 RESID 124 (Q): H 8.159 8.159 8.138 0.021 RESID 125 (A): N 118.711 118.711 120.611 -1.900 RESID 125 (A): C 174.962 174.962 174.554 0.408 RESID 125 (A): CA 50.796 50.796 52.362 -1.566 RESID 125 (A): CB 22.006 22.006 21.033 0.973 RESID 125 (A): H 8.638 8.638 8.460 0.178 RESID 126 (G): N 103.783 103.783 106.864 -3.081 RESID 126 (G): C 170.390 170.390 171.277 -0.887 RESID 126 (G): CA 46.410 46.410 45.003 1.407 RESID 126 (G): H 7.103 7.103 6.711 0.392 RESID 127 (I): N 118.306 118.306 114.853 3.453 RESID 127 (I): C 172.353 172.353 174.011 -1.658 RESID 127 (I): CA 58.593 58.593 60.455 -1.862 RESID 127 (I): CB 42.164 42.164 41.008 1.156 RESID 127 (I): H 8.564 8.564 8.213 0.351 RESID 128 (L): N 129.339 129.339 128.829 0.510 RESID 128 (L): C 173.613 173.613 176.165 -2.552 RESID 128 (L): CA 53.528 53.528 54.106 -0.578 RESID 128 (L): CB 46.804 46.804 43.306 3.498 RESID 128 (L): H 9.236 9.236 8.159 1.077 RESID 129 (Q): N 126.801 126.801 125.457 1.344 RESID 129 (Q): C 175.093 175.093 175.242 -0.149 RESID 129 (Q): CA 53.194 53.194 54.212 -1.018 RESID 129 (Q): CB 30.947 30.947 31.510 -0.563 RESID 129 (Q): H 9.352 9.352 9.187 0.165 RESID 130 (E): N 126.822 126.822 123.489 3.333 RESID 130 (E): C 176.651 176.651 175.963 0.688 RESID 130 (E): CA 56.181 56.181 56.515 -0.334 RESID 130 (E): CB 27.761 27.761 31.008 -3.247 RESID 130 (E): H 8.518 8.518 8.809 -0.291 RESID 131 (L): N 126.031 126.031 124.988 1.043 RESID 131 (L): C 176.044 176.044 176.613 -0.569 RESID 131 (L): CA 55.175 55.175 55.880 -0.705 RESID 131 (L): CB 43.855 43.855 43.959 -0.104 RESID 131 (L): H 8.708 8.708 8.628 0.080 RESID 132 (S): N 113.049 113.049 114.011 -0.962 RESID 132 (S): C 174.092 174.092 173.593 0.499 RESID 132 (S): CA 55.993 55.993 57.720 -1.727 RESID 132 (S): CB 64.945 64.945 64.708 0.237 RESID 132 (S): H 8.282 8.282 7.659 0.623 RESID 133 (K): C 176.346 176.346 175.562 0.784 RESID 133 (K): CA 58.497 58.497 56.028 2.469 RESID 133 (K): CB 31.009 31.009 32.084 -1.075 RESID 134 (N): N 110.795 110.795 112.973 -2.178 RESID 134 (N): C 173.897 173.897 173.535 0.362 RESID 134 (N): CA 53.578 53.578 52.912 0.666 RESID 134 (N): CB 40.830 40.830 37.133 3.697 RESID 134 (N): H 7.761 7.761 7.926 -0.165 RESID 135 (A): N 122.181 122.181 122.079 0.102 RESID 135 (A): C 176.250 176.250 174.743 1.507 RESID 135 (A): CA 51.157 51.157 52.340 -1.183 RESID 135 (A): CB 22.133 22.133 21.534 0.599 RESID 135 (A): H 7.562 7.562 7.572 -0.010 RESID 136 (S): N 114.617 114.617 116.180 -1.563 RESID 136 (S): C 172.507 172.507 172.211 0.296 RESID 136 (S): CA 56.164 56.164 57.351 -1.187 RESID 136 (S): CB 66.255 66.255 67.477 -1.222 RESID 136 (S): H 8.717 8.717 8.090 0.627 RESID 137 (I): N 114.495 114.495 121.735 -7.240 RESID 137 (I): C 173.136 173.136 173.064 0.072 RESID 137 (I): CA 58.420 58.420 59.383 -0.963 RESID 137 (I): CB 42.700 42.700 42.378 0.322 RESID 137 (I): H 8.592 8.592 9.164 -0.572 RESID 138 (E): N 122.016 122.016 127.541 -5.525 RESID 138 (E): C 173.792 173.792 175.629 -1.837 RESID 138 (E): CA 53.537 53.537 53.381 0.156 RESID 138 (E): CB 35.118 35.118 33.285 1.833 RESID 138 (E): H 8.902 8.902 8.325 0.577 RESID 139 (G): N 107.847 107.847 107.254 0.593 RESID 139 (G): C 171.817 171.817 172.621 -0.804 RESID 139 (G): CA 44.070 44.070 45.063 -0.993 RESID 139 (G): H 8.485 8.485 8.073 0.412 RESID 140 (G): N 108.290 108.290 108.378 -0.088 RESID 140 (G): C 169.172 169.172 172.003 -2.831 RESID 140 (G): CA 45.714 45.714 46.026 -0.312 RESID 140 (G): H 7.841 7.841 8.641 -0.800 RESID 141 (Y): N 119.674 119.674 119.435 0.239 RESID 141 (Y): C 173.643 173.643 173.801 -0.158 RESID 141 (Y): CA 55.179 55.179 56.821 -1.641 RESID 141 (Y): CB 43.144 43.144 43.928 -0.784 RESID 141 (Y): H 8.726 8.726 8.979 -0.253 RESID 142 (R): N 125.021 125.021 121.373 3.648 RESID 142 (R): C 173.533 173.533 174.325 -0.792 RESID 142 (R): CA 53.813 53.813 55.358 -1.545 RESID 142 (R): CB 33.239 33.239 34.306 -1.067 RESID 142 (R): H 8.502 8.502 8.024 0.478 RESID 143 (Y): N 128.805 128.805 125.870 2.935 RESID 143 (Y): C 173.475 173.475 174.650 -1.175 RESID 143 (Y): CA 56.428 56.428 56.757 -0.329 RESID 143 (Y): CB 41.642 41.642 40.194 1.448 RESID 143 (Y): H 8.978 8.978 9.505 -0.527 RESID 144 (L): N 125.513 125.513 118.354 7.159 RESID 144 (L): C 175.370 175.370 175.127 0.243 RESID 144 (L): CA 52.893 52.893 53.782 -0.889 RESID 144 (L): CB 45.924 45.924 45.902 0.022 RESID 144 (L): H 8.117 8.117 8.604 -0.487 RESID 145 (R): N 122.193 122.193 118.110 4.083 RESID 145 (R): C 175.452 175.452 174.478 0.974 RESID 145 (R): CA 54.077 54.077 55.820 -1.743 RESID 145 (R): CB 31.377 31.377 34.760 -3.383 RESID 145 (R): H 8.810 8.810 8.372 0.438 RESID 146 (T): C 172.708 172.708 174.267 -1.559 RESID 146 (T): CA 59.117 59.117 60.572 -1.455 RESID 146 (T): CB 70.345 70.345 69.846 0.499 RESID 147 (N): N 120.236 120.236 125.067 -4.831 RESID 147 (N): C 175.341 175.341 174.173 1.168 RESID 147 (N): CA 51.880 51.880 53.615 -1.735 RESID 147 (N): CB 38.462 38.462 41.599 -3.138 RESID 147 (N): H 8.259 8.259 8.776 -0.517 RESID 148 (A): N 124.724 124.724 125.627 -0.903 RESID 148 (A): C 176.378 176.378 176.677 -0.299 RESID 148 (A): CA 52.179 52.179 51.007 1.172 RESID 148 (A): CB 18.626 18.626 20.333 -1.707 RESID 148 (A): H 8.256 8.256 8.517 -0.261 RESID 149 (S): N 115.670 115.670 115.540 0.130 RESID 149 (S): C 174.123 174.123 175.062 -0.939 RESID 149 (S): CA 57.281 57.281 57.417 -0.136 RESID 149 (S): CB 64.685 64.685 63.776 0.909 RESID 149 (S): H 8.372 8.372 8.430 -0.058 RESID 150 (T): N 115.292 115.292 114.607 0.685 RESID 150 (T): C 173.858 173.858 175.132 -1.274 RESID 150 (T): CA 61.189 61.189 62.630 -1.441 RESID 150 (T): CB 69.105 69.105 69.532 -0.427 RESID 150 (T): H 8.228 8.228 8.225 0.003 RESID 151 (E): N 123.244 123.244 122.852 0.392 RESID 151 (E): C 176.121 176.121 176.665 -0.544 RESID 151 (E): CA 56.002 56.002 57.259 -1.257 RESID 151 (E): CB 29.931 29.931 30.800 -0.869 RESID 151 (E): H 8.186 8.186 8.918 -0.732 RESID 152 (M): N 121.600 121.600 117.066 4.534 RESID 152 (M): C 175.810 175.810 175.353 0.457 RESID 152 (M): CA 55.254 55.254 56.125 -0.871 RESID 152 (M): CB 33.247 33.247 34.381 -1.134 RESID 152 (M): H 8.248 8.248 7.921 0.327 RESID 153 (T): N 117.486 117.486 115.307 2.179 RESID 153 (T): C 172.907 172.907 172.513 0.394 RESID 153 (T): CA 59.365 59.365 59.434 -0.068 RESID 153 (T): CB 69.366 69.366 69.943 -0.577 RESID 153 (T): H 8.113 8.113 7.690 0.423 RESID 156 (G): C 174.620 174.620 174.514 0.106 RESID 156 (G): CA 45.280 45.280 45.240 0.040 RESID 157 (G): N 109.059 109.059 111.827 -2.768 RESID 157 (G): C 173.801 173.801 173.237 0.564 RESID 157 (G): CA 44.929 44.929 45.289 -0.360 RESID 157 (G): H 8.175 8.175 8.012 0.163 RESID 158 (N): N 118.630 118.630 120.440 -1.810 RESID 158 (N): C 175.025 175.025 174.695 0.330 RESID 158 (N): CA 52.791 52.791 53.134 -0.343 RESID 158 (N): CB 38.532 38.532 40.506 -1.974 RESID 158 (N): H 8.114 8.114 8.533 -0.419 RESID 159 (K): N 121.755 121.755 122.357 -0.602 RESID 159 (K): C 176.361 176.361 176.119 0.242 RESID 159 (K): CA 56.472 56.472 55.776 0.695 RESID 159 (K): CB 32.403 32.403 33.552 -1.149 RESID 159 (K): H 8.169 8.169 8.417 -0.248 RESID 160 (L): N 123.084 123.084 122.261 0.823 RESID 160 (L): C 177.408 177.408 177.522 -0.114 RESID 160 (L): CA 55.162 55.162 55.412 -0.250 RESID 160 (L): CB 42.690 42.690 41.060 1.630 RESID 160 (L): H 8.173 8.173 8.558 -0.385 RESID 161 (G): N 109.180 109.180 111.551 -2.371 RESID 161 (G): C 173.574 173.574 173.702 -0.128 RESID 161 (G): CA 44.877 44.877 45.151 -0.274 RESID 161 (G): H 8.117 8.117 8.735 -0.618 RESID 162 (S): N 115.719 115.719 115.191 0.528 RESID 162 (S): C 173.715 173.715 174.005 -0.290 RESID 162 (S): CA 57.965 57.965 57.651 0.314 RESID 162 (S): CB 63.856 63.856 64.807 -0.951 RESID 162 (S): H 8.064 8.064 7.647 0.417 RESID 163 (L): N 123.433 123.433 122.254 1.179 RESID 163 (L): C 175.609 175.609 175.999 -0.390 RESID 163 (L): CA 54.385 54.385 54.455 -0.070 RESID 163 (L): CB 43.046 43.046 41.851 1.195 RESID 163 (L): H 8.282 8.282 8.377 -0.095 RESID 164 (D): N 122.223 122.223 120.567 1.656 RESID 164 (D): C 175.122 175.122 175.219 -0.097 RESID 164 (D): CA 53.400 53.400 53.493 -0.093 RESID 164 (D): CB 41.200 41.200 42.683 -1.483 RESID 164 (D): H 8.356 8.356 7.576 0.780 RESID 167 (S): C 172.472 172.472 172.946 -0.474 RESID 167 (S): CA 56.760 56.760 57.676 -0.916 RESID 168 (S): N 115.939 115.939 117.954 -2.015 RESID 168 (S): C 173.318 173.318 173.629 -0.311 RESID 168 (S): CA 56.763 56.763 57.782 -1.019 RESID 168 (S): CB 65.286 65.286 64.591 0.695 RESID 168 (S): H 8.678 8.678 8.751 -0.073 RESID 169 (S): C 172.500 172.500 173.027 -0.527 RESID 169 (S): CA 56.569 56.569 57.787 -1.218 RESID 169 (S): CB 65.738 65.738 64.570 1.168 RESID 170 (Q): N 122.951 122.951 121.417 1.534 RESID 170 (Q): C 174.697 174.697 174.052 0.645 RESID 170 (Q): CA 54.038 54.038 54.910 -0.872 RESID 170 (Q): CB 32.383 32.383 32.571 -0.188 RESID 170 (Q): H 8.745 8.745 8.162 0.583 RESID 171 (F): N 125.628 125.628 121.051 4.577 RESID 171 (F): C 174.628 174.628 173.968 0.660 RESID 171 (F): CA 56.200 56.200 56.542 -0.342 RESID 171 (F): CB 41.552 41.552 42.055 -0.503 RESID 171 (F): H 7.771 7.771 8.704 -0.933 RESID 172 (Y): N 121.558 121.558 121.790 -0.232 RESID 172 (Y): C 171.727 171.727 173.577 -1.850 RESID 172 (Y): CA 56.046 56.046 57.516 -1.470 RESID 172 (Y): CB 42.439 42.439 41.989 0.450 RESID 172 (Y): H 8.696 8.696 8.795 -0.099 RESID 173 (L): N 119.230 119.230 127.530 -8.300 RESID 173 (L): C 176.352 176.352 174.882 1.470 RESID 173 (L): CA 52.743 52.743 54.892 -2.149 RESID 173 (L): CB 46.537 46.537 46.379 0.158 RESID 173 (L): H 8.971 8.971 8.143 0.828 RESID 174 (G): N 107.248 107.248 111.315 -4.067 RESID 174 (G): C 170.680 170.680 171.975 -1.295 RESID 174 (G): CA 44.920 44.920 46.271 -1.351 RESID 174 (G): H 9.085 9.085 9.178 -0.093 RESID 175 (A): N 121.461 121.461 120.964 0.497 RESID 175 (A): C 174.546 174.546 175.546 -1.000 RESID 175 (A): CA 50.312 50.312 49.930 0.382 RESID 175 (A): CB 21.643 21.643 22.496 -0.853 RESID 175 (A): H 8.575 8.575 8.037 0.538 RESID 176 (N): N 117.370 117.370 116.399 0.971 RESID 176 (N): C 173.370 173.370 173.228 0.142 RESID 176 (N): CA 51.599 51.599 53.943 -2.344 RESID 176 (N): CB 41.957 41.957 42.070 -0.113 RESID 176 (N): H 8.762 8.762 8.459 0.303 RESID 177 (Y): N 122.724 122.724 123.817 -1.093 RESID 177 (Y): C 173.924 173.924 174.838 -0.914 RESID 177 (Y): CA 56.438 56.438 56.596 -0.158 RESID 177 (Y): CB 42.401 42.401 41.131 1.270 RESID 177 (Y): H 9.570 9.570 9.583 -0.013 RESID 178 (K): N 127.067 127.067 122.717 4.350 RESID 178 (K): C 174.336 174.336 174.951 -0.615 RESID 178 (K): CA 54.243 54.243 55.400 -1.157 RESID 178 (K): CB 33.951 33.951 33.079 0.872 RESID 178 (K): H 8.284 8.284 8.051 0.233 N HA C CA CB H RESID 4 (N): 4.035 ----- 0.443 -0.853 -1.176 0.148 RESID 5 (F): -6.805 ----- -1.437 -1.259 -1.395 0.030 RESID 6 (V): -6.326 ----- -0.402 -3.116 -0.090 -0.402 RESID 7 (G): -3.211 ----- -0.724 1.779 ----- -0.282 RESID 8 (L): -0.265 ----- 0.496 -0.411 1.802 0.433 RESID 9 (T): -5.046 ----- -0.130 -1.323 0.861 1.085 RESID 10 (W): -7.654 ----- 0.279 1.019 -0.226 0.544 RESID 11 (G): -1.484 ----- 0.113 2.032 ----- -0.600 RESID 12 (E): -3.490 ----- 0.291 -1.462 -0.028 -0.056 RESID 13 (T): 6.846 ----- 0.407 0.287 0.324 0.547 RESID 14 (S): 1.757 ----- 0.228 -1.060 -0.101 0.729 RESID 15 (N): 1.538 ----- -0.411 -0.983 0.526 0.326 RESID 16 (N): -0.731 ----- 0.320 -0.794 -0.692 -0.101 RESID 21 (K): ----- ----- 0.493 0.673 ----- ----- RESID 22 (S): -6.272 ----- 0.487 -0.051 0.355 -0.949 RESID 23 (L): -1.944 ----- 0.074 -0.049 -0.652 -0.447 RESID 24 (N): 3.188 ----- 1.292 0.570 -2.099 -0.007 RESID 25 (R): 0.233 ----- 0.118 0.557 0.622 -0.434 RESID 26 (N): -3.518 ----- 0.755 -0.002 -1.228 -0.371 RESID 27 (L): -3.885 ----- 0.470 -0.013 -0.641 -0.405 RESID 28 (N): 0.202 ----- 0.459 0.115 -0.049 -0.078 RESID 29 (S): 0.510 ----- 0.132 -2.002 -0.044 -0.494 RESID 30 (P): ----- ----- 0.128 -0.324 -0.214 ----- RESID 31 (N): 2.485 ----- -0.071 -0.433 0.001 -0.031 RESID 32 (L): 0.142 ----- -1.130 -1.295 0.432 -0.167 RESID 33 (D): 1.110 ----- 0.125 -0.762 -0.146 -0.009 RESID 34 (K): 2.781 ----- -0.378 -0.349 1.083 -0.214 RESID 35 (V): 1.841 ----- -0.386 -1.088 0.845 -0.545 RESID 36 (I): 8.520 ----- 0.382 -1.282 0.422 0.556 RESID 37 (D): 3.559 ----- -0.962 -1.205 0.042 -0.259 RESID 38 (N): 4.275 ----- 0.779 -0.692 0.507 0.063 RESID 39 (T): -2.123 ----- 1.764 0.512 0.374 0.093 RESID 40 (G): 3.103 ----- 0.315 0.537 ----- 0.717 RESID 41 (T): 1.244 ----- -0.585 -0.012 1.770 0.422 RESID 42 (W): 0.365 ----- -0.689 -1.307 -2.061 -1.252 RESID 43 (G): 4.706 ----- -0.567 -1.197 ----- 0.541 RESID 44 (I): -1.451 ----- -1.262 -2.047 -1.328 0.864 RESID 45 (R): -0.921 ----- 0.357 -1.741 -0.980 -0.558 RESID 46 (A): -8.334 ----- 0.348 -1.636 -0.077 -0.213 RESID 47 (G): -2.949 ----- -0.591 -0.576 ----- -1.604 RESID 48 (Q): -1.610 ----- -0.735 0.621 0.240 0.211 RESID 49 (Q): -0.567 ----- -0.732 -0.673 -0.783 0.029 RESID 50 (F): -1.825 ----- 0.787 -0.951 -2.762 -0.683 RESID 51 (E): 0.975 ----- 2.695 2.201 -0.459 1.459 RESID 52 (Q): -6.049 ----- 0.885 0.651 -0.575 0.360 RESID 53 (G): 3.247 ----- -2.584 -0.373 ----- -0.758 RESID 54 (R): -10.738 ----- -2.397 0.893 -2.834 -0.597 RESID 55 (Y): -1.905 ----- 0.551 -4.369 4.615 0.186 RESID 56 (Y): -3.190 ----- -0.266 -3.214 -3.718 -0.269 RESID 57 (A): 4.088 ----- 0.287 -1.328 -1.216 1.205 RESID 58 (T): -0.042 ----- 0.194 0.821 1.468 0.033 RESID 59 (Y): 2.329 ----- -1.262 -0.770 -0.492 -0.168 RESID 60 (E): 4.280 ----- -0.772 -1.846 -0.902 -0.608 RESID 61 (N): -1.735 ----- 0.630 -1.197 ----- -0.782 RESID 62 (I): ----- ----- -0.019 0.446 0.183 ----- RESID 63 (S): 1.293 ----- -2.285 -3.078 -0.295 -0.694 RESID 64 (D): 7.200 ----- 0.487 -3.590 2.857 -0.088 RESID 65 (T): 1.083 ----- -0.615 -1.040 -0.709 0.385 RESID 66 (S): -3.759 ----- ----- -0.382 0.122 -0.278 RESID 67 (S): ----- ----- 1.448 0.119 ----- ----- RESID 68 (G): 1.526 ----- 1.992 -0.297 ----- 0.850 RESID 69 (N): -1.396 ----- -1.759 0.488 -0.939 -0.107 RESID 73 (Q): ----- ----- -0.057 -1.685 ----- ----- RESID 74 (Q): -1.775 ----- -1.230 -1.194 2.055 0.539 RESID 75 (N): -3.332 ----- -0.313 -2.411 -0.917 -0.191 RESID 76 (L): -0.972 ----- -0.651 -0.972 1.471 0.780 RESID 77 (L): 2.607 ----- -0.193 -1.034 -1.196 0.510 RESID 78 (G): -0.088 ----- -1.598 0.170 ----- 0.239 RESID 79 (S): -4.985 ----- -2.007 -0.760 0.995 -0.368 RESID 80 (Y): -6.723 ----- 0.552 -0.894 0.948 -0.820 RESID 81 (D): -4.214 ----- 0.318 0.038 -0.150 -0.327 RESID 82 (A): -0.609 ----- 0.673 -0.829 0.818 1.119 RESID 83 (F): -6.124 ----- 2.219 -3.526 1.195 -0.728 RESID 84 (L): 2.713 ----- -1.051 -0.706 -0.817 1.131 RESID 85 (P): ----- ----- -0.060 -0.311 0.143 ----- RESID 86 (I): -7.344 ----- 0.736 -0.991 0.753 0.180 RESID 87 (G): -3.843 ----- 0.643 -0.139 ----- -0.435 RESID 88 (D): 0.524 ----- 0.417 -1.451 -0.534 -0.386 RESID 89 (N): -0.909 ----- 0.935 0.356 -0.658 -0.141 RESID 90 (N): -1.620 ----- -1.750 0.913 -2.728 0.001 RESID 91 (T): 1.063 ----- 0.178 -0.630 -0.560 -0.649 RESID 92 (K): 0.242 ----- -0.402 -0.560 1.575 0.644 RESID 93 (L): -5.768 ----- 0.595 -1.350 1.693 0.598 RESID 94 (F): -3.621 ----- -2.059 0.888 1.877 1.015 RESID 95 (G): -0.876 ----- -1.007 -1.292 ----- 0.133 RESID 96 (G): -0.132 ----- -0.247 1.354 ----- 0.726 RESID 97 (A): -4.082 ----- 1.694 -1.446 0.852 -0.104 RESID 98 (T): 4.259 ----- -0.543 2.278 1.895 0.279 RESID 99 (L): 5.092 ----- 0.938 -0.745 2.299 0.533 RESID 100 (G): -3.223 ----- -2.114 1.440 ----- 0.021 RESID 101 (L): 5.926 ----- -0.185 -1.556 1.107 0.431 RESID 102 (V): -3.232 ----- -1.079 -0.823 2.122 -0.116 RESID 103 (K): -1.103 ----- 0.673 -0.087 0.012 0.999 RESID 104 (L): 3.492 ----- 0.046 -0.851 0.010 0.178 RESID 105 (E): ----- ----- 0.505 -2.370 -0.127 ----- RESID 106 (Q): -1.820 ----- 0.659 -0.155 -1.613 -0.039 RESID 107 (D): -0.435 ----- 0.271 -0.869 0.459 -0.074 RESID 108 (G): -0.688 ----- 0.882 0.048 ----- 0.120 RESID 109 (K): -0.511 ----- 0.981 0.695 0.790 -0.191 RESID 110 (G): -2.144 ----- 0.730 -0.445 ----- 0.151 RESID 111 (F): -0.111 ----- 1.044 0.466 -0.762 0.462 RESID 112 (K): 3.168 ----- -0.791 1.056 -1.532 -0.262 RESID 113 (R): 1.227 ----- -0.410 -1.091 0.398 -0.335 RESID 114 (D): 5.071 ----- 0.682 0.406 0.281 -0.333 RESID 115 (S): -1.642 ----- -1.078 -0.862 1.046 0.214 RESID 116 (D): 1.534 ----- 1.043 -1.968 0.890 -0.312 RESID 117 (V): 8.074 ----- 1.185 0.096 0.493 0.529 RESID 118 (G): 0.307 ----- -0.570 -1.387 ----- 0.937 RESID 119 (Y): -7.581 ----- 0.234 -2.504 1.903 0.263 RESID 120 (A): -5.502 ----- -0.361 -0.007 1.020 0.545 RESID 121 (A): -4.263 ----- 0.031 -1.944 0.646 0.445 RESID 122 (G): -1.064 ----- -0.970 0.052 ----- 0.685 RESID 123 (L): -1.121 ----- 0.128 -1.710 1.106 -0.660 RESID 124 (Q): -5.950 ----- -0.264 0.209 -5.564 0.021 RESID 125 (A): -1.900 ----- 0.408 -1.566 0.973 0.178 RESID 126 (G): -3.081 ----- -0.887 1.407 ----- 0.392 RESID 127 (I): 3.453 ----- -1.658 -1.862 1.156 0.351 RESID 128 (L): 0.510 ----- -2.552 -0.578 3.498 1.077 RESID 129 (Q): 1.344 ----- -0.149 -1.018 -0.563 0.165 RESID 130 (E): 3.333 ----- 0.688 -0.334 -3.247 -0.291 RESID 131 (L): 1.043 ----- -0.569 -0.705 -0.104 0.080 RESID 132 (S): -0.962 ----- 0.499 -1.727 0.237 0.623 RESID 133 (K): ----- ----- 0.784 2.469 -1.075 ----- RESID 134 (N): -2.178 ----- 0.362 0.666 3.697 -0.165 RESID 135 (A): 0.102 ----- 1.507 -1.183 0.599 -0.010 RESID 136 (S): -1.563 ----- 0.296 -1.187 -1.222 0.627 RESID 137 (I): -7.240 ----- 0.072 -0.963 0.322 -0.572 RESID 138 (E): -5.525 ----- -1.837 0.156 1.833 0.577 RESID 139 (G): 0.593 ----- -0.804 -0.993 ----- 0.412 RESID 140 (G): -0.088 ----- -2.831 -0.312 ----- -0.800 RESID 141 (Y): 0.239 ----- -0.158 -1.641 -0.784 -0.253 RESID 142 (R): 3.648 ----- -0.792 -1.545 -1.067 0.478 RESID 143 (Y): 2.935 ----- -1.175 -0.329 1.448 -0.527 RESID 144 (L): 7.159 ----- 0.243 -0.889 0.022 -0.487 RESID 145 (R): 4.083 ----- 0.974 -1.743 -3.383 0.438 RESID 146 (T): ----- ----- -1.559 -1.455 0.499 ----- RESID 147 (N): -4.831 ----- 1.168 -1.735 -3.138 -0.517 RESID 148 (A): -0.903 ----- -0.299 1.172 -1.707 -0.261 RESID 149 (S): 0.130 ----- -0.939 -0.136 0.909 -0.058 RESID 150 (T): 0.685 ----- -1.274 -1.441 -0.427 0.003 RESID 151 (E): 0.392 ----- -0.544 -1.257 -0.869 -0.732 RESID 152 (M): 4.534 ----- 0.457 -0.871 -1.134 0.327 RESID 153 (T): 2.179 ----- 0.394 -0.068 -0.577 0.423 RESID 156 (G): ----- ----- 0.106 0.040 ----- ----- RESID 157 (G): -2.768 ----- 0.564 -0.360 ----- 0.163 RESID 158 (N): -1.810 ----- 0.330 -0.343 -1.974 -0.419 RESID 159 (K): -0.602 ----- 0.242 0.695 -1.149 -0.248 RESID 160 (L): 0.823 ----- -0.114 -0.250 1.630 -0.385 RESID 161 (G): -2.371 ----- -0.128 -0.274 ----- -0.618 RESID 162 (S): 0.528 ----- -0.290 0.314 -0.951 0.417 RESID 163 (L): 1.179 ----- -0.390 -0.070 1.195 -0.095 RESID 164 (D): 1.656 ----- -0.097 -0.093 -1.483 0.780 RESID 167 (S): ----- ----- -0.474 -0.916 ----- ----- RESID 168 (S): -2.015 ----- -0.311 -1.019 0.695 -0.073 RESID 169 (S): ----- ----- -0.527 -1.218 1.168 ----- RESID 170 (Q): 1.534 ----- 0.645 -0.872 -0.188 0.583 RESID 171 (F): 4.577 ----- 0.660 -0.342 -0.503 -0.933 RESID 172 (Y): -0.232 ----- -1.850 -1.470 0.450 -0.099 RESID 173 (L): -8.300 ----- 1.470 -2.149 0.158 0.828 RESID 174 (G): -4.067 ----- -1.295 -1.351 ----- -0.093 RESID 175 (A): 0.497 ----- -1.000 0.382 -0.853 0.538 RESID 176 (N): 0.971 ----- 0.142 -2.344 -0.113 0.303 RESID 177 (Y): -1.093 ----- -0.914 -0.158 1.270 -0.013 RESID 178 (K): 4.350 ----- -0.615 -1.157 0.872 0.233 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 153 Average Difference: 0.467 +/- 3.579 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 164 Average Difference: 0.106 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 165 Average Difference: 0.613 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 137 Average Difference: 0.011 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 153 Average Difference: -0.047 +/- 0.532 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 120.504 -0.737 RESID 3 (D): C 175.809 175.809 174.459 1.350 RESID 3 (D): CA 53.303 53.303 53.864 -0.561 RESID 3 (D): CB 42.915 42.915 43.804 -0.889 RESID 3 (D): H 8.443 8.443 8.242 0.201 RESID 4 (N): N 123.667 123.667 118.708 4.959 RESID 4 (N): C 174.736 174.736 174.028 0.708 RESID 4 (N): CA 52.911 52.911 52.823 0.088 RESID 4 (N): CB 39.160 39.160 40.312 -1.152 RESID 4 (N): H 8.923 8.923 8.638 0.285 RESID 5 (F): N 118.447 118.447 124.338 -5.891 RESID 5 (F): C 172.331 172.331 174.375 -2.044 RESID 5 (F): CA 56.052 56.052 57.173 -1.121 RESID 5 (F): CB 42.863 42.863 43.844 -0.981 RESID 5 (F): H 8.910 8.910 8.127 0.783 RESID 6 (V): N 116.195 116.195 116.984 -0.789 RESID 6 (V): C 174.144 174.144 174.369 -0.225 RESID 6 (V): CA 58.529 58.529 60.802 -2.273 RESID 6 (V): CB 35.818 35.818 34.769 1.049 RESID 6 (V): H 8.903 8.903 9.044 -0.141 RESID 7 (G): N 110.150 110.150 113.000 -2.850 RESID 7 (G): C 170.825 170.825 171.824 -0.999 RESID 7 (G): CA 46.218 46.218 44.965 1.253 RESID 7 (G): H 8.670 8.670 8.897 -0.227 RESID 8 (L): N 120.059 120.059 119.853 0.206 RESID 8 (L): C 175.596 175.596 175.906 -0.310 RESID 8 (L): CA 52.933 52.933 54.014 -1.081 RESID 8 (L): CB 47.663 47.663 47.078 0.584 RESID 8 (L): H 8.562 8.562 7.997 0.565 RESID 9 (T): N 112.180 112.180 113.449 -1.269 RESID 9 (T): C 172.942 172.942 172.465 0.477 RESID 9 (T): CA 59.539 59.539 61.729 -2.190 RESID 9 (T): CB 70.735 70.735 70.364 0.371 RESID 9 (T): H 9.114 9.114 8.279 0.835 RESID 10 (W): N 121.476 121.476 128.946 -7.470 RESID 10 (W): C 174.622 174.622 174.366 0.256 RESID 10 (W): CA 56.418 56.418 55.095 1.323 RESID 10 (W): CB 31.877 31.877 31.679 0.198 RESID 10 (W): H 9.022 9.022 8.835 0.187 RESID 11 (G): N 112.750 112.750 113.521 -0.771 RESID 11 (G): C 171.655 171.655 171.304 0.351 RESID 11 (G): CA 44.940 44.940 42.647 2.293 RESID 11 (G): H 7.798 7.798 8.501 -0.703 RESID 12 (E): N 117.292 117.292 119.016 -1.724 RESID 12 (E): C 175.810 175.810 175.648 0.162 RESID 12 (E): CA 53.743 53.743 54.695 -0.952 RESID 12 (E): CB 31.361 31.361 31.906 -0.545 RESID 12 (E): H 8.223 8.223 8.325 -0.102 RESID 13 (T): N 123.477 123.477 120.436 3.041 RESID 13 (T): C 174.233 174.233 174.115 0.118 RESID 13 (T): CA 61.872 61.872 61.860 0.012 RESID 13 (T): CB 69.374 69.374 69.003 0.371 RESID 13 (T): H 8.722 8.722 8.393 0.329 RESID 14 (S): N 122.220 122.220 122.142 0.078 RESID 14 (S): C 173.577 173.577 172.962 0.615 RESID 14 (S): CA 56.934 56.934 58.069 -1.135 RESID 14 (S): CB 64.249 64.249 64.087 0.162 RESID 14 (S): H 9.225 9.225 8.512 0.713 RESID 15 (N): N 125.159 125.159 124.894 0.265 RESID 15 (N): C 174.673 174.673 174.827 -0.154 RESID 15 (N): CA 51.888 51.888 52.614 -0.726 RESID 15 (N): CB 39.777 39.777 38.672 1.105 RESID 15 (N): H 8.745 8.745 8.454 0.291 RESID 16 (N): N 120.330 120.330 122.798 -2.468 RESID 16 (N): C 175.886 175.886 175.012 0.874 RESID 16 (N): CA 52.780 52.780 52.959 -0.179 RESID 16 (N): CB 38.595 38.595 39.026 -0.431 RESID 16 (N): H 8.494 8.494 8.530 -0.036 RESID 21 (K): C 176.705 176.705 176.130 0.575 RESID 21 (K): CA 56.683 56.683 56.086 0.597 RESID 22 (S): N 115.966 115.966 116.957 -0.991 RESID 22 (S): C 174.564 174.564 174.002 0.562 RESID 22 (S): CA 58.149 58.149 59.303 -1.154 RESID 22 (S): CB 63.308 63.308 63.102 0.206 RESID 22 (S): H 8.053 8.053 9.010 -0.957 RESID 23 (L): N 123.751 123.751 120.291 3.460 RESID 23 (L): C 176.968 176.968 177.012 -0.044 RESID 23 (L): CA 55.269 55.269 56.279 -1.010 RESID 23 (L): CB 42.334 42.334 42.343 -0.009 RESID 23 (L): H 8.006 8.006 8.177 -0.171 RESID 24 (N): N 118.937 118.937 116.609 2.328 RESID 24 (N): C 175.119 175.119 173.953 1.166 RESID 24 (N): CA 52.993 52.993 52.253 0.740 RESID 24 (N): CB 38.255 38.255 39.416 -1.161 RESID 24 (N): H 8.136 8.136 7.708 0.428 RESID 25 (R): N 121.500 121.500 119.707 1.793 RESID 25 (R): C 175.849 175.849 175.095 0.754 RESID 25 (R): CA 56.368 56.368 56.550 -0.182 RESID 25 (R): CB 30.366 30.366 32.253 -1.887 RESID 25 (R): H 8.097 8.097 8.512 -0.415 RESID 26 (N): N 119.196 119.196 119.540 -0.344 RESID 26 (N): C 175.122 175.122 174.260 0.862 RESID 26 (N): CA 53.061 53.061 53.454 -0.393 RESID 26 (N): CB 38.291 38.291 38.596 -0.305 RESID 26 (N): H 8.278 8.278 8.657 -0.379 RESID 27 (L): N 122.352 122.352 119.953 2.399 RESID 27 (L): C 176.903 176.903 175.690 1.213 RESID 27 (L): CA 55.326 55.326 54.926 0.400 RESID 27 (L): CB 42.186 42.186 42.282 -0.096 RESID 27 (L): H 7.992 7.992 7.624 0.368 RESID 28 (N): N 118.444 118.444 119.108 -0.664 RESID 28 (N): C 174.754 174.754 174.051 0.703 RESID 28 (N): CA 52.960 52.960 53.798 -0.838 RESID 28 (N): CB 38.419 38.419 39.608 -1.188 RESID 28 (N): H 8.216 8.216 8.189 0.027 RESID 29 (S): N 116.471 116.471 116.068 0.403 RESID 29 (S): C 172.778 172.778 172.094 0.684 RESID 29 (S): CA 55.982 55.982 56.864 -0.882 RESID 29 (S): CB 63.179 63.179 64.322 -1.143 RESID 29 (S): H 7.833 7.833 8.135 -0.302 RESID 30 (P): C 176.535 176.535 176.479 0.056 RESID 30 (P): CA 63.458 63.458 63.286 0.172 RESID 30 (P): CB 31.672 31.672 31.684 -0.012 RESID 31 (N): N 118.189 118.189 123.182 -4.993 RESID 31 (N): C 175.075 175.075 176.300 -1.225 RESID 31 (N): CA 53.051 53.051 53.849 -0.798 RESID 31 (N): CB 38.277 38.277 39.467 -1.190 RESID 31 (N): H 8.231 8.231 8.340 -0.109 RESID 32 (L): N 122.838 122.838 118.948 3.890 RESID 32 (L): C 176.800 176.800 176.211 0.589 RESID 32 (L): CA 55.107 55.107 56.494 -1.387 RESID 32 (L): CB 42.291 42.291 41.895 0.396 RESID 32 (L): H 8.011 8.011 8.214 -0.203 RESID 33 (D): N 120.740 120.740 119.360 1.380 RESID 33 (D): C 175.863 175.863 175.402 0.461 RESID 33 (D): CA 54.331 54.331 55.494 -1.163 RESID 33 (D): CB 40.758 40.758 40.580 0.178 RESID 33 (D): H 8.151 8.151 8.399 -0.248 RESID 34 (K): N 120.746 120.746 121.570 -0.824 RESID 34 (K): C 175.912 175.912 176.174 -0.262 RESID 34 (K): CA 55.865 55.865 56.587 -0.722 RESID 34 (K): CB 32.738 32.738 33.919 -1.181 RESID 34 (K): H 7.933 7.933 8.460 -0.527 RESID 35 (V): N 121.590 121.590 117.708 3.882 RESID 35 (V): C 175.691 175.691 174.736 0.955 RESID 35 (V): CA 62.186 62.186 63.110 -0.924 RESID 35 (V): CB 32.591 32.591 32.503 0.088 RESID 35 (V): H 7.995 7.995 7.982 0.013 RESID 36 (I): N 124.025 124.025 115.043 8.982 RESID 36 (I): C 175.266 175.266 174.534 0.732 RESID 36 (I): CA 60.495 60.495 60.476 0.019 RESID 36 (I): CB 38.489 38.489 39.059 -0.570 RESID 36 (I): H 8.034 8.034 7.654 0.380 RESID 37 (D): N 125.860 125.860 121.215 4.645 RESID 37 (D): C 175.014 175.014 175.062 -0.048 RESID 37 (D): CA 53.719 53.719 55.175 -1.456 RESID 37 (D): CB 41.755 41.755 39.914 1.841 RESID 37 (D): H 8.190 8.190 8.585 -0.395 RESID 38 (N): N 120.770 120.770 115.631 5.139 RESID 38 (N): C 174.821 174.821 174.678 0.143 RESID 38 (N): CA 53.157 53.157 54.217 -1.060 RESID 38 (N): CB 38.663 38.663 38.145 0.518 RESID 38 (N): H 8.334 8.334 8.505 -0.171 RESID 39 (T): N 115.976 115.976 114.775 1.201 RESID 39 (T): C 175.226 175.226 174.370 0.856 RESID 39 (T): CA 62.215 62.215 62.398 -0.183 RESID 39 (T): CB 69.618 69.618 70.513 -0.895 RESID 39 (T): H 8.508 8.508 8.512 -0.004 RESID 40 (G): N 115.818 115.818 109.566 6.252 RESID 40 (G): C 172.862 172.862 172.543 0.319 RESID 40 (G): CA 46.168 46.168 44.599 1.569 RESID 40 (G): H 8.819 8.819 8.118 0.701 RESID 41 (T): N 119.787 119.787 116.906 2.881 RESID 41 (T): C 172.914 172.914 173.058 -0.144 RESID 41 (T): CA 61.321 61.321 62.303 -0.982 RESID 41 (T): CB 71.499 71.499 70.696 0.803 RESID 41 (T): H 8.117 8.117 7.793 0.324 RESID 42 (W): N 128.090 128.090 129.135 -1.045 RESID 42 (W): C 174.627 174.627 175.661 -1.034 RESID 42 (W): CA 55.122 55.122 56.416 -1.294 RESID 42 (W): CB 31.905 31.905 34.393 -2.488 RESID 42 (W): H 8.178 8.178 8.860 -0.682 RESID 43 (G): N 109.883 109.883 110.015 -0.132 RESID 43 (G): C 172.317 172.317 172.338 -0.021 RESID 43 (G): CA 44.176 44.176 45.523 -1.347 RESID 43 (G): H 8.892 8.892 8.617 0.275 RESID 44 (I): N 118.005 118.005 119.665 -1.660 RESID 44 (I): C 173.071 173.071 174.855 -1.784 RESID 44 (I): CA 58.606 58.606 60.488 -1.882 RESID 44 (I): CB 42.130 42.130 41.726 0.404 RESID 44 (I): H 8.879 8.879 7.902 0.977 RESID 45 (R): N 120.855 120.855 121.736 -0.881 RESID 45 (R): C 174.942 174.942 174.858 0.084 RESID 45 (R): CA 52.889 52.889 53.598 -0.709 RESID 45 (R): CB 33.952 33.952 34.408 -0.456 RESID 45 (R): H 8.708 8.708 9.052 -0.344 RESID 46 (A): N 119.127 119.127 127.359 -8.232 RESID 46 (A): C 175.693 175.693 175.349 0.344 RESID 46 (A): CA 50.620 50.620 52.288 -1.668 RESID 46 (A): CB 21.782 21.782 21.573 0.209 RESID 46 (A): H 8.419 8.419 8.450 -0.031 RESID 47 (G): N 107.350 107.350 109.537 -2.187 RESID 47 (G): C 171.353 171.353 172.030 -0.677 RESID 47 (G): CA 45.630 45.630 45.299 0.331 RESID 47 (G): H 7.819 7.819 8.528 -0.709 RESID 48 (Q): N 118.061 118.061 119.654 -1.593 RESID 48 (Q): C 173.671 173.671 174.419 -0.748 RESID 48 (Q): CA 54.365 54.365 54.608 -0.243 RESID 48 (Q): CB 32.912 32.912 33.143 -0.231 RESID 48 (Q): H 8.483 8.483 7.979 0.504 RESID 49 (Q): N 122.691 122.691 126.184 -3.493 RESID 49 (Q): C 173.291 173.291 174.524 -1.233 RESID 49 (Q): CA 54.593 54.593 55.900 -1.306 RESID 49 (Q): CB 30.750 30.750 30.116 0.634 RESID 49 (Q): H 9.319 9.319 8.448 0.871 RESID 50 (F): N 126.379 126.379 127.612 -1.233 RESID 50 (F): C 175.918 175.918 176.212 -0.294 RESID 50 (F): CA 55.013 55.013 57.096 -2.083 RESID 50 (F): CB 39.974 39.974 41.755 -1.781 RESID 50 (F): H 8.781 8.781 9.585 -0.804 RESID 51 (E): N 121.087 121.087 122.425 -1.338 RESID 51 (E): C 178.452 178.452 176.492 1.960 RESID 51 (E): CA 60.435 60.435 59.034 1.401 RESID 51 (E): CB 28.686 28.686 29.752 -1.066 RESID 51 (E): H 8.975 8.975 9.111 -0.136 RESID 52 (Q): N 111.198 111.198 116.712 -5.514 RESID 52 (Q): C 176.031 176.031 174.663 1.368 RESID 52 (Q): CA 55.836 55.836 55.072 0.764 RESID 52 (Q): CB 28.617 28.617 29.646 -1.030 RESID 52 (Q): H 7.955 7.955 8.383 -0.428 RESID 53 (G): N 110.800 110.800 105.721 5.079 RESID 53 (G): C 169.076 169.076 171.800 -2.724 RESID 53 (G): CA 45.303 45.303 45.793 -0.490 RESID 53 (G): H 6.696 6.696 7.688 -0.992 RESID 54 (R): N 111.857 111.857 120.418 -8.561 RESID 54 (R): C 172.397 172.397 173.967 -1.570 RESID 54 (R): CA 54.227 54.227 54.542 -0.315 RESID 54 (R): CB 31.755 31.755 34.733 -2.978 RESID 54 (R): H 8.216 8.216 8.658 -0.442 RESID 55 (Y): N 116.379 116.379 123.539 -7.160 RESID 55 (Y): C 175.461 175.461 175.211 0.250 RESID 55 (Y): CA 55.296 55.296 57.577 -2.281 RESID 55 (Y): CB 41.539 41.539 42.072 -0.532 RESID 55 (Y): H 8.477 8.477 9.203 -0.726 RESID 56 (Y): N 114.651 114.651 123.267 -8.616 RESID 56 (Y): C 173.431 173.431 173.812 -0.381 RESID 56 (Y): CA 55.886 55.886 56.990 -1.104 RESID 56 (Y): CB 37.595 37.595 39.933 -2.338 RESID 56 (Y): H 8.221 8.221 8.859 -0.638 RESID 57 (A): N 125.460 125.460 128.198 -2.738 RESID 57 (A): C 175.737 175.737 176.728 -0.991 RESID 57 (A): CA 49.148 49.148 50.503 -1.355 RESID 57 (A): CB 20.777 20.777 21.286 -0.509 RESID 57 (A): H 9.034 9.034 8.464 0.570 RESID 58 (T): N 116.923 116.923 116.234 0.689 RESID 58 (T): C 173.462 173.462 173.373 0.089 RESID 58 (T): CA 61.458 61.458 60.298 1.160 RESID 58 (T): CB 71.683 71.683 71.065 0.618 RESID 58 (T): H 8.907 8.907 8.412 0.495 RESID 59 (Y): N 126.784 126.784 127.625 -0.841 RESID 59 (Y): C 173.954 173.954 174.334 -0.380 RESID 59 (Y): CA 55.682 55.682 57.158 -1.476 RESID 59 (Y): CB 41.320 41.320 39.886 1.433 RESID 59 (Y): H 8.974 8.974 8.399 0.575 RESID 60 (E): N 124.211 124.211 127.053 -2.842 RESID 60 (E): C 173.989 173.989 174.918 -0.929 RESID 60 (E): CA 52.924 52.924 54.441 -1.518 RESID 60 (E): CB 33.742 33.742 33.531 0.211 RESID 60 (E): H 8.049 8.049 8.552 -0.503 RESID 61 (N): N 118.358 118.358 119.772 -1.414 RESID 61 (N): C 173.609 173.609 174.305 -0.696 RESID 61 (N): CA 52.281 52.281 52.132 0.149 RESID 61 (N): H 8.155 8.155 8.150 0.005 RESID 62 (I): C 174.902 174.902 175.873 -0.971 RESID 62 (I): CA 60.980 60.980 60.865 0.115 RESID 62 (I): CB 40.772 40.772 38.047 2.724 RESID 63 (S): N 121.368 121.368 122.119 -0.751 RESID 63 (S): C 173.027 173.027 174.279 -1.252 RESID 63 (S): CA 57.295 57.295 61.423 -4.128 RESID 63 (S): CB 64.306 64.306 62.703 1.603 RESID 63 (S): H 8.339 8.339 9.212 -0.873 RESID 64 (D): N 124.300 124.300 118.156 6.144 RESID 64 (D): C 176.570 176.570 175.135 1.435 RESID 64 (D): CA 53.291 53.291 53.922 -0.631 RESID 64 (D): CB 42.484 42.484 41.305 1.179 RESID 64 (D): H 8.596 8.596 8.177 0.419 RESID 65 (T): N 116.756 116.756 113.486 3.270 RESID 65 (T): C 175.975 175.975 175.357 0.618 RESID 65 (T): CA 61.608 61.608 61.594 0.014 RESID 65 (T): CB 68.856 68.856 68.571 0.285 RESID 65 (T): H 8.581 8.581 8.269 0.312 RESID 66 (S): N 119.276 119.276 116.703 2.573 RESID 66 (S): CA 59.728 59.728 59.299 0.429 RESID 66 (S): CB 63.514 63.514 63.322 0.192 RESID 66 (S): H 8.492 8.492 8.236 0.256 RESID 67 (S): C 175.122 175.122 174.805 0.317 RESID 67 (S): CA 58.554 58.554 57.504 1.050 RESID 68 (G): N 110.266 110.266 109.974 0.292 RESID 68 (G): C 173.832 173.832 173.178 0.654 RESID 68 (G): CA 45.207 45.207 45.288 -0.081 RESID 68 (G): H 8.184 8.184 7.964 0.220 RESID 69 (N): N 118.584 118.584 121.328 -2.744 RESID 69 (N): C 174.239 174.239 174.878 -0.639 RESID 69 (N): CA 52.730 52.730 53.121 -0.391 RESID 69 (N): CB 38.938 38.938 38.447 0.491 RESID 69 (N): H 7.972 7.972 8.454 -0.482 RESID 73 (Q): C 173.610 173.610 174.439 -0.829 RESID 73 (Q): CA 53.449 53.449 54.594 -1.145 RESID 74 (Q): N 123.659 123.659 120.363 3.296 RESID 74 (Q): C 173.276 173.276 174.036 -0.760 RESID 74 (Q): CA 53.544 53.544 54.991 -1.447 RESID 74 (Q): CB 34.344 34.344 32.790 1.554 RESID 74 (Q): H 8.697 8.697 8.275 0.422 RESID 75 (N): N 118.720 118.720 122.577 -3.857 RESID 75 (N): C 173.733 173.733 173.715 0.018 RESID 75 (N): CA 50.269 50.269 52.146 -1.877 RESID 75 (N): CB 40.070 40.070 40.277 -0.207 RESID 75 (N): H 8.295 8.295 8.420 -0.125 RESID 76 (L): N 124.353 124.353 121.349 3.004 RESID 76 (L): C 174.267 174.267 175.194 -0.927 RESID 76 (L): CA 53.916 53.916 53.820 0.096 RESID 76 (L): CB 44.633 44.633 43.152 1.481 RESID 76 (L): H 8.847 8.847 7.857 0.990 RESID 77 (L): N 124.437 124.437 120.712 3.725 RESID 77 (L): C 175.188 175.188 175.479 -0.291 RESID 77 (L): CA 52.934 52.934 53.698 -0.764 RESID 77 (L): CB 45.115 45.115 45.240 -0.125 RESID 77 (L): H 9.222 9.222 8.152 1.070 RESID 78 (G): N 107.288 107.288 108.786 -1.498 RESID 78 (G): C 171.733 171.733 173.616 -1.883 RESID 78 (G): CA 44.160 44.160 44.241 -0.081 RESID 78 (G): H 9.132 9.132 9.184 -0.052 RESID 79 (S): N 117.437 117.437 122.197 -4.760 RESID 79 (S): C 171.279 171.279 173.235 -1.956 RESID 79 (S): CA 57.272 57.272 57.322 -0.050 RESID 79 (S): CB 65.596 65.596 65.122 0.474 RESID 79 (S): H 8.210 8.210 8.642 -0.432 RESID 80 (Y): N 122.901 122.901 127.937 -5.036 RESID 80 (Y): C 173.757 173.757 173.596 0.161 RESID 80 (Y): CA 56.243 56.243 56.801 -0.558 RESID 80 (Y): CB 42.570 42.570 39.064 3.506 RESID 80 (Y): H 8.092 8.092 8.062 0.030 RESID 81 (D): N 122.808 122.808 128.205 -5.397 RESID 81 (D): C 173.607 173.607 173.817 -0.210 RESID 81 (D): CA 52.665 52.665 52.824 -0.159 RESID 81 (D): CB 45.787 45.787 45.761 0.026 RESID 81 (D): H 8.268 8.268 8.877 -0.609 RESID 82 (A): N 121.201 121.201 122.377 -1.176 RESID 82 (A): C 177.094 177.094 176.246 0.848 RESID 82 (A): CA 49.745 49.745 50.623 -0.878 RESID 82 (A): CB 21.511 21.511 20.212 1.299 RESID 82 (A): H 8.931 8.931 8.554 0.377 RESID 83 (F): N 116.305 116.305 121.995 -5.690 RESID 83 (F): C 176.299 176.299 174.252 2.047 RESID 83 (F): CA 52.664 52.664 55.549 -2.885 RESID 83 (F): CB 42.121 42.121 41.291 0.830 RESID 83 (F): H 7.404 7.404 8.448 -1.044 RESID 84 (L): N 122.208 122.208 121.670 0.538 RESID 84 (L): C 173.599 173.599 174.573 -0.974 RESID 84 (L): CA 51.874 51.874 52.720 -0.846 RESID 84 (L): CB 45.366 45.366 46.445 -1.079 RESID 84 (L): H 9.049 9.049 7.852 1.197 RESID 85 (P): C 175.877 175.877 176.260 -0.383 RESID 85 (P): CA 63.041 63.041 63.700 -0.659 RESID 85 (P): CB 31.486 31.486 30.949 0.537 RESID 86 (I): N 119.588 119.588 125.106 -5.518 RESID 86 (I): C 175.749 175.749 175.313 0.436 RESID 86 (I): CA 59.267 59.267 60.569 -1.302 RESID 86 (I): CB 39.835 39.835 40.530 -0.695 RESID 86 (I): H 8.205 8.205 7.817 0.388 RESID 87 (G): N 112.396 112.396 117.861 -5.465 RESID 87 (G): C 174.218 174.218 173.686 0.532 RESID 87 (G): CA 45.692 45.692 45.513 0.179 RESID 87 (G): H 8.364 8.364 8.547 -0.183 RESID 88 (D): N 122.109 122.109 122.038 0.071 RESID 88 (D): C 175.839 175.839 176.952 -1.113 RESID 88 (D): CA 53.535 53.535 55.314 -1.779 RESID 88 (D): CB 41.132 41.132 42.796 -1.664 RESID 88 (D): H 8.249 8.249 8.211 0.038 RESID 89 (N): N 116.308 116.308 115.279 1.029 RESID 89 (N): C 175.100 175.100 174.758 0.342 RESID 89 (N): CA 53.922 53.922 54.284 -0.362 RESID 89 (N): CB 38.183 38.183 39.812 -1.629 RESID 89 (N): H 8.449 8.449 8.560 -0.111 RESID 90 (N): N 115.987 115.987 117.838 -1.851 RESID 90 (N): C 173.909 173.909 174.303 -0.394 RESID 90 (N): CA 54.386 54.386 52.665 1.721 RESID 90 (N): CB 37.657 37.657 39.700 -2.043 RESID 90 (N): H 8.477 8.477 8.624 -0.147 RESID 91 (T): N 116.991 116.991 110.685 6.306 RESID 91 (T): C 173.763 173.763 173.413 0.350 RESID 91 (T): CA 62.170 62.170 61.391 0.779 RESID 91 (T): CB 68.706 68.706 70.142 -1.436 RESID 91 (T): H 7.600 7.600 7.601 -0.001 RESID 92 (K): N 124.349 124.349 123.021 1.328 RESID 92 (K): C 175.815 175.815 176.264 -0.449 RESID 92 (K): CA 54.406 54.406 55.350 -0.944 RESID 92 (K): CB 34.498 34.498 33.757 0.741 RESID 92 (K): H 9.249 9.249 8.644 0.605 RESID 93 (L): N 123.462 123.462 128.781 -5.319 RESID 93 (L): C 176.260 176.260 175.574 0.686 RESID 93 (L): CA 53.829 53.829 55.180 -1.351 RESID 93 (L): CB 43.614 43.614 42.536 1.078 RESID 93 (L): H 8.650 8.650 8.114 0.536 RESID 94 (F): N 119.497 119.497 123.738 -4.241 RESID 94 (F): C 173.154 173.154 174.466 -1.312 RESID 94 (F): CA 55.136 55.136 54.523 0.613 RESID 94 (F): CB 44.093 44.093 40.925 3.168 RESID 94 (F): H 8.485 8.485 7.665 0.820 RESID 95 (G): N 105.945 105.945 110.160 -4.215 RESID 95 (G): C 171.815 171.815 172.421 -0.606 RESID 95 (G): CA 44.382 44.382 43.777 0.605 RESID 95 (G): H 8.256 8.256 8.286 -0.030 RESID 96 (G): N 110.432 110.432 108.884 1.548 RESID 96 (G): C 171.826 171.826 171.978 -0.152 RESID 96 (G): CA 46.886 46.886 45.985 0.901 RESID 96 (G): H 9.005 9.005 8.182 0.823 RESID 97 (A): N 117.509 117.509 122.018 -4.509 RESID 97 (A): C 176.928 176.928 175.621 1.307 RESID 97 (A): CA 49.401 49.401 49.727 -0.326 RESID 97 (A): CB 23.425 23.425 22.135 1.290 RESID 97 (A): H 8.039 8.039 8.064 -0.025 RESID 98 (T): N 118.891 118.891 110.312 8.579 RESID 98 (T): C 172.492 172.492 173.050 -0.558 RESID 98 (T): CA 61.730 61.730 61.259 0.471 RESID 98 (T): CB 73.046 73.046 71.778 1.268 RESID 98 (T): H 8.379 8.379 8.009 0.370 RESID 99 (L): N 124.958 124.958 125.611 -0.653 RESID 99 (L): C 175.753 175.753 174.450 1.303 RESID 99 (L): CA 53.474 53.474 55.034 -1.560 RESID 99 (L): CB 47.243 47.243 45.791 1.452 RESID 99 (L): H 8.880 8.880 8.056 0.824 RESID 100 (G): N 106.645 106.645 111.570 -4.925 RESID 100 (G): C 169.886 169.886 171.975 -2.089 RESID 100 (G): CA 46.631 46.631 45.111 1.520 RESID 100 (G): H 8.635 8.635 7.782 0.853 RESID 101 (L): N 121.823 121.823 115.724 6.099 RESID 101 (L): C 174.876 174.876 174.638 0.238 RESID 101 (L): CA 53.071 53.071 54.802 -1.731 RESID 101 (L): CB 46.646 46.646 45.575 1.071 RESID 101 (L): H 9.088 9.088 8.437 0.651 RESID 102 (V): N 118.857 118.857 123.335 -4.478 RESID 102 (V): C 174.015 174.015 174.646 -0.631 RESID 102 (V): CA 59.666 59.666 59.828 -0.162 RESID 102 (V): CB 35.406 35.406 35.098 0.308 RESID 102 (V): H 8.291 8.291 8.268 0.023 RESID 103 (K): N 126.552 126.552 124.520 2.032 RESID 103 (K): C 174.712 174.712 173.935 0.777 RESID 103 (K): CA 54.433 54.433 55.644 -1.211 RESID 103 (K): CB 35.733 35.733 34.580 1.153 RESID 103 (K): H 9.141 9.141 7.896 1.245 RESID 104 (L): N 129.605 129.605 120.518 9.087 RESID 104 (L): C 175.344 175.344 174.508 0.836 RESID 104 (L): CA 53.492 53.492 52.816 0.676 RESID 104 (L): CB 45.004 45.004 45.493 -0.489 RESID 104 (L): H 8.921 8.921 8.186 0.735 RESID 105 (E): C 174.715 174.715 174.811 -0.096 RESID 105 (E): CA 54.626 54.626 55.389 -0.763 RESID 105 (E): CB 33.055 33.055 32.621 0.434 RESID 106 (Q): N 121.991 121.991 123.572 -1.581 RESID 106 (Q): C 175.002 175.002 174.805 0.197 RESID 106 (Q): CA 54.679 54.679 55.397 -0.718 RESID 106 (Q): CB 30.252 30.252 30.547 -0.295 RESID 106 (Q): H 8.532 8.532 8.529 0.003 RESID 107 (D): N 123.884 123.884 121.895 1.989 RESID 107 (D): C 176.352 176.352 174.877 1.475 RESID 107 (D): CA 54.108 54.108 53.774 0.334 RESID 107 (D): CB 41.448 41.448 41.831 -0.383 RESID 107 (D): H 8.414 8.414 8.310 0.104 RESID 108 (G): N 110.294 110.294 105.299 4.995 RESID 108 (G): C 174.111 174.111 174.923 -0.812 RESID 108 (G): CA 44.992 44.992 45.688 -0.696 RESID 108 (G): H 8.226 8.226 8.448 -0.222 RESID 109 (K): N 121.045 121.045 119.412 1.633 RESID 109 (K): C 176.988 176.988 176.989 -0.001 RESID 109 (K): CA 56.243 56.243 56.786 -0.543 RESID 109 (K): CB 31.957 31.957 34.337 -2.380 RESID 109 (K): H 8.130 8.130 8.068 0.062 RESID 110 (G): N 109.975 109.975 107.772 2.203 RESID 110 (G): C 173.856 173.856 173.516 0.340 RESID 110 (G): CA 44.969 44.969 44.999 -0.030 RESID 110 (G): H 8.313 8.313 7.826 0.487 RESID 111 (F): N 119.873 119.873 120.518 -0.645 RESID 111 (F): C 175.195 175.195 175.186 0.009 RESID 111 (F): CA 57.334 57.334 57.303 0.031 RESID 111 (F): CB 39.311 39.311 40.774 -1.463 RESID 111 (F): H 7.848 7.848 7.823 0.025 RESID 112 (K): N 122.900 122.900 118.368 4.532 RESID 112 (K): C 175.898 175.898 175.005 0.893 RESID 112 (K): CA 55.928 55.928 55.501 0.427 RESID 112 (K): CB 32.741 32.741 34.144 -1.403 RESID 112 (K): H 8.073 8.073 8.315 -0.242 RESID 113 (R): N 123.302 123.302 122.556 0.746 RESID 113 (R): C 175.762 175.762 175.478 0.284 RESID 113 (R): CA 55.877 55.877 56.406 -0.528 RESID 113 (R): CB 30.678 30.678 31.088 -0.410 RESID 113 (R): H 8.277 8.277 8.655 -0.378 RESID 114 (D): N 122.193 122.193 122.374 -0.181 RESID 114 (D): C 175.875 175.875 174.683 1.192 RESID 114 (D): CA 54.219 54.219 53.894 0.325 RESID 114 (D): CB 41.279 41.279 41.284 -0.005 RESID 114 (D): H 8.300 8.300 8.359 -0.059 RESID 115 (S): N 114.844 114.844 117.546 -2.702 RESID 115 (S): C 173.567 173.567 172.558 1.009 RESID 115 (S): CA 57.538 57.538 58.776 -1.238 RESID 115 (S): CB 64.306 64.306 64.702 -0.396 RESID 115 (S): H 8.071 8.071 8.512 -0.441 RESID 116 (D): N 122.371 122.371 125.843 -3.472 RESID 116 (D): C 175.096 175.096 174.358 0.738 RESID 116 (D): CA 53.960 53.960 54.742 -0.782 RESID 116 (D): CB 42.394 42.394 41.663 0.731 RESID 116 (D): H 8.400 8.400 8.871 -0.471 RESID 117 (V): N 120.462 120.462 115.702 4.760 RESID 117 (V): C 175.349 175.349 174.116 1.233 RESID 117 (V): CA 60.785 60.785 60.145 0.640 RESID 117 (V): CB 33.507 33.507 34.083 -0.576 RESID 117 (V): H 8.014 8.014 7.840 0.174 RESID 118 (G): N 112.807 112.807 107.274 5.533 RESID 118 (G): C 172.079 172.079 172.432 -0.353 RESID 118 (G): CA 43.255 43.255 44.742 -1.487 RESID 118 (G): H 8.871 8.871 8.117 0.754 RESID 119 (Y): N 117.704 117.704 123.927 -6.223 RESID 119 (Y): C 175.024 175.024 173.663 1.361 RESID 119 (Y): CA 55.968 55.968 56.307 -0.339 RESID 119 (Y): CB 41.089 41.089 40.304 0.785 RESID 119 (Y): H 8.406 8.406 8.644 -0.238 RESID 120 (A): N 122.050 122.050 129.886 -7.836 RESID 120 (A): C 175.218 175.218 175.017 0.201 RESID 120 (A): CA 49.661 49.661 49.508 0.152 RESID 120 (A): CB 23.187 23.187 21.990 1.197 RESID 120 (A): H 8.605 8.605 7.756 0.849 RESID 121 (A): N 119.839 119.839 124.957 -5.118 RESID 121 (A): C 175.881 175.881 175.793 0.088 RESID 121 (A): CA 50.340 50.340 51.478 -1.138 RESID 121 (A): CB 22.465 22.465 21.960 0.504 RESID 121 (A): H 8.476 8.476 8.142 0.334 RESID 122 (G): N 107.807 107.807 109.695 -1.888 RESID 122 (G): C 171.191 171.191 171.593 -0.402 RESID 122 (G): CA 46.065 46.065 45.939 0.126 RESID 122 (G): H 8.931 8.931 8.257 0.674 RESID 123 (L): N 118.400 118.400 118.698 -0.298 RESID 123 (L): C 174.684 174.684 173.766 0.918 RESID 123 (L): CA 53.227 53.227 54.349 -1.122 RESID 123 (L): CB 48.385 48.385 47.098 1.287 RESID 123 (L): H 8.351 8.351 7.844 0.507 RESID 124 (Q): N 113.455 113.455 117.676 -4.221 RESID 124 (Q): C 173.895 173.895 173.578 0.317 RESID 124 (Q): CA 54.004 54.004 54.541 -0.537 RESID 124 (Q): CB 28.135 28.135 33.313 -5.178 RESID 124 (Q): H 8.159 8.159 8.018 0.141 RESID 125 (A): N 118.711 118.711 121.357 -2.646 RESID 125 (A): C 174.962 174.962 174.626 0.336 RESID 125 (A): CA 50.796 50.796 51.731 -0.935 RESID 125 (A): CB 22.006 22.006 22.107 -0.101 RESID 125 (A): H 8.638 8.638 8.140 0.498 RESID 126 (G): N 103.783 103.783 107.260 -3.477 RESID 126 (G): C 170.390 170.390 171.303 -0.913 RESID 126 (G): CA 46.410 46.410 45.078 1.332 RESID 126 (G): H 7.103 7.103 7.541 -0.438 RESID 127 (I): N 118.306 118.306 115.192 3.114 RESID 127 (I): C 172.353 172.353 174.099 -1.746 RESID 127 (I): CA 58.593 58.593 60.943 -2.350 RESID 127 (I): CB 42.164 42.164 41.342 0.822 RESID 127 (I): H 8.564 8.564 8.261 0.303 RESID 128 (L): N 129.339 129.339 128.203 1.136 RESID 128 (L): C 173.613 173.613 176.040 -2.427 RESID 128 (L): CA 53.528 53.528 54.026 -0.498 RESID 128 (L): CB 46.804 46.804 43.625 3.179 RESID 128 (L): H 9.236 9.236 8.425 0.811 RESID 129 (Q): N 126.801 126.801 126.993 -0.192 RESID 129 (Q): C 175.093 175.093 174.825 0.268 RESID 129 (Q): CA 53.194 53.194 54.802 -1.608 RESID 129 (Q): CB 30.947 30.947 30.733 0.214 RESID 129 (Q): H 9.352 9.352 9.285 0.067 RESID 130 (E): N 126.822 126.822 127.158 -0.336 RESID 130 (E): C 176.651 176.651 175.474 1.177 RESID 130 (E): CA 56.181 56.181 54.950 1.231 RESID 130 (E): CB 27.761 27.761 31.490 -3.729 RESID 130 (E): H 8.518 8.518 8.392 0.126 RESID 131 (L): N 126.031 126.031 126.108 -0.077 RESID 131 (L): C 176.044 176.044 177.111 -1.067 RESID 131 (L): CA 55.175 55.175 55.935 -0.760 RESID 131 (L): CB 43.855 43.855 43.096 0.759 RESID 131 (L): H 8.708 8.708 8.818 -0.110 RESID 132 (S): N 113.049 113.049 112.325 0.724 RESID 132 (S): C 174.092 174.092 173.555 0.537 RESID 132 (S): CA 55.993 55.993 57.964 -1.971 RESID 132 (S): CB 64.945 64.945 63.539 1.406 RESID 132 (S): H 8.282 8.282 7.699 0.583 RESID 133 (K): C 176.346 176.346 175.512 0.834 RESID 133 (K): CA 58.497 58.497 56.431 2.067 RESID 133 (K): CB 31.009 31.009 30.053 0.956 RESID 134 (N): N 110.795 110.795 116.876 -6.081 RESID 134 (N): C 173.897 173.897 172.914 0.983 RESID 134 (N): CA 53.578 53.578 53.678 -0.100 RESID 134 (N): CB 40.830 40.830 41.842 -1.012 RESID 134 (N): H 7.761 7.761 8.116 -0.355 RESID 135 (A): N 122.181 122.181 119.304 2.877 RESID 135 (A): C 176.250 176.250 175.161 1.089 RESID 135 (A): CA 51.157 51.157 51.300 -0.143 RESID 135 (A): CB 22.133 22.133 21.487 0.646 RESID 135 (A): H 7.562 7.562 7.898 -0.336 RESID 136 (S): N 114.617 114.617 113.994 0.623 RESID 136 (S): C 172.507 172.507 173.128 -0.621 RESID 136 (S): CA 56.164 56.164 56.599 -0.435 RESID 136 (S): CB 66.255 66.255 66.694 -0.439 RESID 136 (S): H 8.717 8.717 8.498 0.219 RESID 137 (I): N 114.495 114.495 114.946 -0.451 RESID 137 (I): C 173.136 173.136 174.066 -0.930 RESID 137 (I): CA 58.420 58.420 60.014 -1.593 RESID 137 (I): CB 42.700 42.700 41.828 0.872 RESID 137 (I): H 8.592 8.592 8.975 -0.383 RESID 138 (E): N 122.016 122.016 123.721 -1.705 RESID 138 (E): C 173.792 173.792 175.742 -1.950 RESID 138 (E): CA 53.537 53.537 53.898 -0.361 RESID 138 (E): CB 35.118 35.118 32.986 2.132 RESID 138 (E): H 8.902 8.902 8.465 0.437 RESID 139 (G): N 107.847 107.847 108.738 -0.891 RESID 139 (G): C 171.817 171.817 172.471 -0.654 RESID 139 (G): CA 44.070 44.070 45.024 -0.954 RESID 139 (G): H 8.485 8.485 8.078 0.407 RESID 140 (G): N 108.290 108.290 108.919 -0.629 RESID 140 (G): C 169.172 169.172 171.268 -2.096 RESID 140 (G): CA 45.714 45.714 45.528 0.186 RESID 140 (G): H 7.841 7.841 8.136 -0.295 RESID 141 (Y): N 119.674 119.674 119.303 0.371 RESID 141 (Y): C 173.643 173.643 173.717 -0.074 RESID 141 (Y): CA 55.179 55.179 57.147 -1.968 RESID 141 (Y): CB 43.144 43.144 43.929 -0.785 RESID 141 (Y): H 8.726 8.726 8.773 -0.047 RESID 142 (R): N 125.021 125.021 119.247 5.774 RESID 142 (R): C 173.533 173.533 173.869 -0.336 RESID 142 (R): CA 53.813 53.813 55.170 -1.357 RESID 142 (R): CB 33.239 33.239 33.739 -0.500 RESID 142 (R): H 8.502 8.502 8.965 -0.463 RESID 143 (Y): N 128.805 128.805 119.221 9.584 RESID 143 (Y): C 173.475 173.475 173.729 -0.254 RESID 143 (Y): CA 56.428 56.428 55.616 0.812 RESID 143 (Y): CB 41.642 41.642 39.458 2.184 RESID 143 (Y): H 8.978 8.978 8.289 0.689 RESID 144 (L): N 125.513 125.513 119.370 6.143 RESID 144 (L): C 175.370 175.370 175.565 -0.195 RESID 144 (L): CA 52.893 52.893 53.861 -0.968 RESID 144 (L): CB 45.924 45.924 45.818 0.106 RESID 144 (L): H 8.117 8.117 7.922 0.195 RESID 145 (R): N 122.193 122.193 119.744 2.449 RESID 145 (R): C 175.452 175.452 175.195 0.257 RESID 145 (R): CA 54.077 54.077 55.050 -0.973 RESID 145 (R): CB 31.377 31.377 33.637 -2.260 RESID 145 (R): H 8.810 8.810 8.580 0.230 RESID 146 (T): C 172.708 172.708 174.067 -1.359 RESID 146 (T): CA 59.117 59.117 60.474 -1.357 RESID 146 (T): CB 70.345 70.345 70.202 0.143 RESID 147 (N): N 120.236 120.236 125.453 -5.217 RESID 147 (N): C 175.341 175.341 173.788 1.553 RESID 147 (N): CA 51.880 51.880 53.804 -1.925 RESID 147 (N): CB 38.462 38.462 41.172 -2.710 RESID 147 (N): H 8.259 8.259 8.599 -0.340 RESID 148 (A): N 124.724 124.724 125.130 -0.406 RESID 148 (A): C 176.378 176.378 177.698 -1.320 RESID 148 (A): CA 52.179 52.179 50.788 1.391 RESID 148 (A): CB 18.626 18.626 20.820 -2.195 RESID 148 (A): H 8.256 8.256 8.257 -0.001 RESID 149 (S): N 115.670 115.670 116.966 -1.296 RESID 149 (S): C 174.123 174.123 174.712 -0.589 RESID 149 (S): CA 57.281 57.281 58.321 -1.040 RESID 149 (S): CB 64.685 64.685 61.977 2.708 RESID 149 (S): H 8.372 8.372 8.764 -0.392 RESID 150 (T): N 115.292 115.292 119.931 -4.639 RESID 150 (T): C 173.858 173.858 174.343 -0.485 RESID 150 (T): CA 61.189 61.189 62.679 -1.490 RESID 150 (T): CB 69.105 69.105 69.747 -0.642 RESID 150 (T): H 8.228 8.228 8.201 0.027 RESID 151 (E): N 123.244 123.244 119.601 3.643 RESID 151 (E): C 176.121 176.121 175.511 0.610 RESID 151 (E): CA 56.002 56.002 56.311 -0.309 RESID 151 (E): CB 29.931 29.931 30.902 -0.971 RESID 151 (E): H 8.186 8.186 7.918 0.268 RESID 152 (M): N 121.600 121.600 120.934 0.666 RESID 152 (M): C 175.810 175.810 176.318 -0.508 RESID 152 (M): CA 55.254 55.254 56.095 -0.841 RESID 152 (M): CB 33.247 33.247 32.985 0.262 RESID 152 (M): H 8.248 8.248 8.216 0.032 RESID 153 (T): N 117.486 117.486 114.060 3.426 RESID 153 (T): C 172.907 172.907 172.607 0.300 RESID 153 (T): CA 59.365 59.365 59.906 -0.541 RESID 153 (T): CB 69.366 69.366 69.525 -0.160 RESID 153 (T): H 8.113 8.113 8.342 -0.230 RESID 156 (G): C 174.620 174.620 173.961 0.659 RESID 156 (G): CA 45.280 45.280 45.140 0.140 RESID 157 (G): N 109.059 109.059 108.509 0.550 RESID 157 (G): C 173.801 173.801 173.706 0.095 RESID 157 (G): CA 44.929 44.929 44.889 0.040 RESID 157 (G): H 8.175 8.175 8.351 -0.176 RESID 158 (N): N 118.630 118.630 117.271 1.359 RESID 158 (N): C 175.025 175.025 174.572 0.453 RESID 158 (N): CA 52.791 52.791 52.535 0.257 RESID 158 (N): CB 38.532 38.532 39.379 -0.847 RESID 158 (N): H 8.114 8.114 8.179 -0.065 RESID 159 (K): N 121.755 121.755 119.439 2.316 RESID 159 (K): C 176.361 176.361 176.442 -0.081 RESID 159 (K): CA 56.472 56.472 56.794 -0.321 RESID 159 (K): CB 32.403 32.403 32.620 -0.217 RESID 159 (K): H 8.169 8.169 8.361 -0.192 RESID 160 (L): N 123.084 123.084 121.127 1.957 RESID 160 (L): C 177.408 177.408 177.718 -0.310 RESID 160 (L): CA 55.162 55.162 54.902 0.260 RESID 160 (L): CB 42.690 42.690 42.881 -0.191 RESID 160 (L): H 8.173 8.173 7.926 0.246 RESID 161 (G): N 109.180 109.180 109.933 -0.753 RESID 161 (G): C 173.574 173.574 173.898 -0.324 RESID 161 (G): CA 44.877 44.877 45.304 -0.427 RESID 161 (G): H 8.117 8.117 8.389 -0.272 RESID 162 (S): N 115.719 115.719 113.397 2.322 RESID 162 (S): C 173.715 173.715 173.740 -0.025 RESID 162 (S): CA 57.965 57.965 57.834 0.131 RESID 162 (S): CB 63.856 63.856 65.255 -1.399 RESID 162 (S): H 8.064 8.064 7.608 0.456 RESID 163 (L): N 123.433 123.433 122.303 1.130 RESID 163 (L): C 175.609 175.609 176.300 -0.691 RESID 163 (L): CA 54.385 54.385 55.052 -0.667 RESID 163 (L): CB 43.046 43.046 42.623 0.423 RESID 163 (L): H 8.282 8.282 8.139 0.143 RESID 164 (D): N 122.223 122.223 120.612 1.611 RESID 164 (D): C 175.122 175.122 174.558 0.564 RESID 164 (D): CA 53.400 53.400 53.641 -0.241 RESID 164 (D): CB 41.200 41.200 42.527 -1.327 RESID 164 (D): H 8.356 8.356 8.323 0.033 RESID 167 (S): C 172.472 172.472 174.472 -2.000 RESID 167 (S): CA 56.760 56.760 58.523 -1.763 RESID 168 (S): N 115.939 115.939 117.064 -1.125 RESID 168 (S): C 173.318 173.318 173.067 0.251 RESID 168 (S): CA 56.763 56.763 57.406 -0.643 RESID 168 (S): CB 65.286 65.286 63.671 1.615 RESID 168 (S): H 8.678 8.678 8.398 0.280 RESID 169 (S): C 172.500 172.500 173.843 -1.343 RESID 169 (S): CA 56.569 56.569 57.425 -0.856 RESID 169 (S): CB 65.738 65.738 64.790 0.948 RESID 170 (Q): N 122.951 122.951 123.404 -0.453 RESID 170 (Q): C 174.697 174.697 173.890 0.807 RESID 170 (Q): CA 54.038 54.038 55.097 -1.059 RESID 170 (Q): CB 32.383 32.383 33.948 -1.565 RESID 170 (Q): H 8.745 8.745 8.121 0.624 RESID 171 (F): N 125.628 125.628 120.649 4.979 RESID 171 (F): C 174.628 174.628 173.869 0.759 RESID 171 (F): CA 56.200 56.200 56.055 0.145 RESID 171 (F): CB 41.552 41.552 42.586 -1.034 RESID 171 (F): H 7.771 7.771 8.168 -0.397 RESID 172 (Y): N 121.558 121.558 120.194 1.364 RESID 172 (Y): C 171.727 171.727 173.628 -1.901 RESID 172 (Y): CA 56.046 56.046 57.493 -1.447 RESID 172 (Y): CB 42.439 42.439 41.984 0.455 RESID 172 (Y): H 8.696 8.696 7.825 0.871 RESID 173 (L): N 119.230 119.230 125.697 -6.467 RESID 173 (L): C 176.352 176.352 174.726 1.626 RESID 173 (L): CA 52.743 52.743 54.726 -1.983 RESID 173 (L): CB 46.537 46.537 46.161 0.376 RESID 173 (L): H 8.971 8.971 7.868 1.103 RESID 174 (G): N 107.248 107.248 111.041 -3.793 RESID 174 (G): C 170.680 170.680 172.012 -1.332 RESID 174 (G): CA 44.920 44.920 46.180 -1.260 RESID 174 (G): H 9.085 9.085 8.985 0.100 RESID 175 (A): N 121.461 121.461 121.747 -0.286 RESID 175 (A): C 174.546 174.546 175.535 -0.989 RESID 175 (A): CA 50.312 50.312 49.958 0.354 RESID 175 (A): CB 21.643 21.643 22.392 -0.749 RESID 175 (A): H 8.575 8.575 8.010 0.565 RESID 176 (N): N 117.370 117.370 116.985 0.385 RESID 176 (N): C 173.370 173.370 173.320 0.050 RESID 176 (N): CA 51.599 51.599 53.735 -2.136 RESID 176 (N): CB 41.957 41.957 43.007 -1.050 RESID 176 (N): H 8.762 8.762 8.433 0.329 RESID 177 (Y): N 122.724 122.724 126.716 -3.992 RESID 177 (Y): C 173.924 173.924 174.889 -0.965 RESID 177 (Y): CA 56.438 56.438 57.415 -0.977 RESID 177 (Y): CB 42.401 42.401 40.985 1.416 RESID 177 (Y): H 9.570 9.570 9.200 0.370 RESID 178 (K): N 127.067 127.067 126.244 0.823 RESID 178 (K): C 174.336 174.336 175.205 -0.869 RESID 178 (K): CA 54.243 54.243 55.118 -0.875 RESID 178 (K): CB 33.951 33.951 33.265 0.686 RESID 178 (K): H 8.284 8.284 7.932 0.352 N HA C CA CB H RESID 4 (N): 4.959 ----- 0.708 0.088 -1.152 0.285 RESID 5 (F): -5.891 ----- -2.044 -1.121 -0.981 0.783 RESID 6 (V): -0.789 ----- -0.225 -2.273 1.049 -0.141 RESID 7 (G): -2.850 ----- -0.999 1.253 ----- -0.227 RESID 8 (L): 0.206 ----- -0.310 -1.081 0.584 0.565 RESID 9 (T): -1.269 ----- 0.477 -2.190 0.371 0.835 RESID 10 (W): -7.470 ----- 0.256 1.323 0.198 0.187 RESID 11 (G): -0.771 ----- 0.351 2.293 ----- -0.703 RESID 12 (E): -1.724 ----- 0.162 -0.952 -0.545 -0.102 RESID 13 (T): 3.041 ----- 0.118 0.012 0.371 0.329 RESID 14 (S): 0.078 ----- 0.615 -1.135 0.162 0.713 RESID 15 (N): 0.265 ----- -0.154 -0.726 1.105 0.291 RESID 16 (N): -2.468 ----- 0.874 -0.179 -0.431 -0.036 RESID 21 (K): ----- ----- 0.575 0.597 ----- ----- RESID 22 (S): -0.991 ----- 0.562 -1.154 0.206 -0.957 RESID 23 (L): 3.460 ----- -0.044 -1.010 -0.009 -0.171 RESID 24 (N): 2.328 ----- 1.166 0.740 -1.161 0.428 RESID 25 (R): 1.793 ----- 0.754 -0.182 -1.887 -0.415 RESID 26 (N): -0.344 ----- 0.862 -0.393 -0.305 -0.379 RESID 27 (L): 2.399 ----- 1.213 0.400 -0.096 0.368 RESID 28 (N): -0.664 ----- 0.703 -0.838 -1.188 0.027 RESID 29 (S): 0.403 ----- 0.684 -0.882 -1.143 -0.302 RESID 30 (P): ----- ----- 0.056 0.172 -0.012 ----- RESID 31 (N): -4.993 ----- -1.225 -0.798 -1.190 -0.109 RESID 32 (L): 3.890 ----- 0.589 -1.387 0.396 -0.203 RESID 33 (D): 1.380 ----- 0.461 -1.163 0.178 -0.248 RESID 34 (K): -0.824 ----- -0.262 -0.722 -1.181 -0.527 RESID 35 (V): 3.882 ----- 0.955 -0.924 0.088 0.013 RESID 36 (I): 8.982 ----- 0.732 0.019 -0.570 0.380 RESID 37 (D): 4.645 ----- -0.048 -1.456 1.841 -0.395 RESID 38 (N): 5.139 ----- 0.143 -1.060 0.518 -0.171 RESID 39 (T): 1.201 ----- 0.856 -0.183 -0.895 -0.004 RESID 40 (G): 6.252 ----- 0.319 1.569 ----- 0.701 RESID 41 (T): 2.881 ----- -0.144 -0.982 0.803 0.324 RESID 42 (W): -1.045 ----- -1.034 -1.294 -2.488 -0.682 RESID 43 (G): -0.132 ----- -0.021 -1.347 ----- 0.275 RESID 44 (I): -1.660 ----- -1.784 -1.882 0.404 0.977 RESID 45 (R): -0.881 ----- 0.084 -0.709 -0.456 -0.344 RESID 46 (A): -8.232 ----- 0.344 -1.668 0.209 -0.031 RESID 47 (G): -2.187 ----- -0.677 0.331 ----- -0.709 RESID 48 (Q): -1.593 ----- -0.748 -0.243 -0.231 0.504 RESID 49 (Q): -3.493 ----- -1.233 -1.306 0.634 0.871 RESID 50 (F): -1.233 ----- -0.294 -2.083 -1.781 -0.804 RESID 51 (E): -1.338 ----- 1.960 1.401 -1.066 -0.136 RESID 52 (Q): -5.514 ----- 1.368 0.764 -1.030 -0.428 RESID 53 (G): 5.079 ----- -2.724 -0.490 ----- -0.992 RESID 54 (R): -8.561 ----- -1.570 -0.315 -2.978 -0.442 RESID 55 (Y): -7.160 ----- 0.250 -2.281 -0.532 -0.726 RESID 56 (Y): -8.616 ----- -0.381 -1.104 -2.338 -0.638 RESID 57 (A): -2.738 ----- -0.991 -1.355 -0.509 0.570 RESID 58 (T): 0.689 ----- 0.089 1.160 0.618 0.495 RESID 59 (Y): -0.841 ----- -0.380 -1.476 1.433 0.575 RESID 60 (E): -2.842 ----- -0.929 -1.518 0.211 -0.503 RESID 61 (N): -1.414 ----- -0.696 0.149 ----- 0.005 RESID 62 (I): ----- ----- -0.971 0.115 2.724 ----- RESID 63 (S): -0.751 ----- -1.252 -4.128 1.603 -0.873 RESID 64 (D): 6.144 ----- 1.435 -0.631 1.179 0.419 RESID 65 (T): 3.270 ----- 0.618 0.014 0.285 0.312 RESID 66 (S): 2.573 ----- ----- 0.429 0.192 0.256 RESID 67 (S): ----- ----- 0.317 1.050 ----- ----- RESID 68 (G): 0.292 ----- 0.654 -0.081 ----- 0.220 RESID 69 (N): -2.744 ----- -0.639 -0.391 0.491 -0.482 RESID 73 (Q): ----- ----- -0.829 -1.145 ----- ----- RESID 74 (Q): 3.296 ----- -0.760 -1.447 1.554 0.422 RESID 75 (N): -3.857 ----- 0.018 -1.877 -0.207 -0.125 RESID 76 (L): 3.004 ----- -0.927 0.096 1.481 0.990 RESID 77 (L): 3.725 ----- -0.291 -0.764 -0.125 1.070 RESID 78 (G): -1.498 ----- -1.883 -0.081 ----- -0.052 RESID 79 (S): -4.760 ----- -1.956 -0.050 0.474 -0.432 RESID 80 (Y): -5.036 ----- 0.161 -0.558 3.506 0.030 RESID 81 (D): -5.397 ----- -0.210 -0.159 0.026 -0.609 RESID 82 (A): -1.176 ----- 0.848 -0.878 1.299 0.377 RESID 83 (F): -5.690 ----- 2.047 -2.885 0.830 -1.044 RESID 84 (L): 0.538 ----- -0.974 -0.846 -1.079 1.197 RESID 85 (P): ----- ----- -0.383 -0.659 0.537 ----- RESID 86 (I): -5.518 ----- 0.436 -1.302 -0.695 0.388 RESID 87 (G): -5.465 ----- 0.532 0.179 ----- -0.183 RESID 88 (D): 0.071 ----- -1.113 -1.779 -1.664 0.038 RESID 89 (N): 1.029 ----- 0.342 -0.362 -1.629 -0.111 RESID 90 (N): -1.851 ----- -0.394 1.721 -2.043 -0.147 RESID 91 (T): 6.306 ----- 0.350 0.779 -1.436 -0.001 RESID 92 (K): 1.328 ----- -0.449 -0.944 0.741 0.605 RESID 93 (L): -5.319 ----- 0.686 -1.351 1.078 0.536 RESID 94 (F): -4.241 ----- -1.312 0.613 3.168 0.820 RESID 95 (G): -4.215 ----- -0.606 0.605 ----- -0.030 RESID 96 (G): 1.548 ----- -0.152 0.901 ----- 0.823 RESID 97 (A): -4.509 ----- 1.307 -0.326 1.290 -0.025 RESID 98 (T): 8.579 ----- -0.558 0.471 1.268 0.370 RESID 99 (L): -0.653 ----- 1.303 -1.560 1.452 0.824 RESID 100 (G): -4.925 ----- -2.089 1.520 ----- 0.853 RESID 101 (L): 6.099 ----- 0.238 -1.731 1.071 0.651 RESID 102 (V): -4.478 ----- -0.631 -0.162 0.308 0.023 RESID 103 (K): 2.032 ----- 0.777 -1.211 1.153 1.245 RESID 104 (L): 9.087 ----- 0.836 0.676 -0.489 0.735 RESID 105 (E): ----- ----- -0.096 -0.763 0.434 ----- RESID 106 (Q): -1.581 ----- 0.197 -0.718 -0.295 0.003 RESID 107 (D): 1.989 ----- 1.475 0.334 -0.383 0.104 RESID 108 (G): 4.995 ----- -0.812 -0.696 ----- -0.222 RESID 109 (K): 1.633 ----- -0.001 -0.543 -2.380 0.062 RESID 110 (G): 2.203 ----- 0.340 -0.030 ----- 0.487 RESID 111 (F): -0.645 ----- 0.009 0.031 -1.463 0.025 RESID 112 (K): 4.532 ----- 0.893 0.427 -1.403 -0.242 RESID 113 (R): 0.746 ----- 0.284 -0.528 -0.410 -0.378 RESID 114 (D): -0.181 ----- 1.192 0.325 -0.005 -0.059 RESID 115 (S): -2.702 ----- 1.009 -1.238 -0.396 -0.441 RESID 116 (D): -3.472 ----- 0.738 -0.782 0.731 -0.471 RESID 117 (V): 4.760 ----- 1.233 0.640 -0.576 0.174 RESID 118 (G): 5.533 ----- -0.353 -1.487 ----- 0.754 RESID 119 (Y): -6.223 ----- 1.361 -0.339 0.785 -0.238 RESID 120 (A): -7.836 ----- 0.201 0.152 1.197 0.849 RESID 121 (A): -5.118 ----- 0.088 -1.138 0.504 0.334 RESID 122 (G): -1.888 ----- -0.402 0.126 ----- 0.674 RESID 123 (L): -0.298 ----- 0.918 -1.122 1.287 0.507 RESID 124 (Q): -4.221 ----- 0.317 -0.537 -5.178 0.141 RESID 125 (A): -2.646 ----- 0.336 -0.935 -0.101 0.498 RESID 126 (G): -3.477 ----- -0.913 1.332 ----- -0.438 RESID 127 (I): 3.114 ----- -1.746 -2.350 0.822 0.303 RESID 128 (L): 1.136 ----- -2.427 -0.498 3.179 0.811 RESID 129 (Q): -0.192 ----- 0.268 -1.608 0.214 0.067 RESID 130 (E): -0.336 ----- 1.177 1.231 -3.729 0.126 RESID 131 (L): -0.077 ----- -1.067 -0.760 0.759 -0.110 RESID 132 (S): 0.724 ----- 0.537 -1.971 1.406 0.583 RESID 133 (K): ----- ----- 0.834 2.067 0.956 ----- RESID 134 (N): -6.081 ----- 0.983 -0.100 -1.012 -0.355 RESID 135 (A): 2.877 ----- 1.089 -0.143 0.646 -0.336 RESID 136 (S): 0.623 ----- -0.621 -0.435 -0.439 0.219 RESID 137 (I): -0.451 ----- -0.930 -1.593 0.872 -0.383 RESID 138 (E): -1.705 ----- -1.950 -0.361 2.132 0.437 RESID 139 (G): -0.891 ----- -0.654 -0.954 ----- 0.407 RESID 140 (G): -0.629 ----- -2.096 0.186 ----- -0.295 RESID 141 (Y): 0.371 ----- -0.074 -1.968 -0.785 -0.047 RESID 142 (R): 5.774 ----- -0.336 -1.357 -0.500 -0.463 RESID 143 (Y): 9.584 ----- -0.254 0.812 2.184 0.689 RESID 144 (L): 6.143 ----- -0.195 -0.968 0.106 0.195 RESID 145 (R): 2.449 ----- 0.257 -0.973 -2.260 0.230 RESID 146 (T): ----- ----- -1.359 -1.357 0.143 ----- RESID 147 (N): -5.217 ----- 1.553 -1.925 -2.710 -0.340 RESID 148 (A): -0.406 ----- -1.320 1.391 -2.195 -0.001 RESID 149 (S): -1.296 ----- -0.589 -1.040 2.708 -0.392 RESID 150 (T): -4.639 ----- -0.485 -1.490 -0.642 0.027 RESID 151 (E): 3.643 ----- 0.610 -0.309 -0.971 0.268 RESID 152 (M): 0.666 ----- -0.508 -0.841 0.262 0.032 RESID 153 (T): 3.426 ----- 0.300 -0.541 -0.160 -0.230 RESID 156 (G): ----- ----- 0.659 0.140 ----- ----- RESID 157 (G): 0.550 ----- 0.095 0.040 ----- -0.176 RESID 158 (N): 1.359 ----- 0.453 0.257 -0.847 -0.065 RESID 159 (K): 2.316 ----- -0.081 -0.321 -0.217 -0.192 RESID 160 (L): 1.957 ----- -0.310 0.260 -0.191 0.246 RESID 161 (G): -0.753 ----- -0.324 -0.427 ----- -0.272 RESID 162 (S): 2.322 ----- -0.025 0.131 -1.399 0.456 RESID 163 (L): 1.130 ----- -0.691 -0.667 0.423 0.143 RESID 164 (D): 1.611 ----- 0.564 -0.241 -1.327 0.033 RESID 167 (S): ----- ----- -2.000 -1.763 ----- ----- RESID 168 (S): -1.125 ----- 0.251 -0.643 1.615 0.280 RESID 169 (S): ----- ----- -1.343 -0.856 0.948 ----- RESID 170 (Q): -0.453 ----- 0.807 -1.059 -1.565 0.624 RESID 171 (F): 4.979 ----- 0.759 0.145 -1.034 -0.397 RESID 172 (Y): 1.364 ----- -1.901 -1.447 0.455 0.871 RESID 173 (L): -6.467 ----- 1.626 -1.983 0.376 1.103 RESID 174 (G): -3.793 ----- -1.332 -1.260 ----- 0.100 RESID 175 (A): -0.286 ----- -0.989 0.354 -0.749 0.565 RESID 176 (N): 0.385 ----- 0.050 -2.136 -1.050 0.329 RESID 177 (Y): -3.992 ----- -0.965 -0.977 1.416 0.370 RESID 178 (K): 0.823 ----- -0.869 -0.875 0.686 0.352 DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 153 Average Difference: 0.228 +/- 3.769 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 164 Average Difference: 0.069 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 165 Average Difference: 0.527 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 137 Average Difference: 0.047 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 153 Average Difference: -0.106 +/- 0.482 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.110 -1.343 RESID 3 (D): C 175.809 175.809 174.981 0.828 RESID 3 (D): CA 53.303 53.303 53.353 -0.050 RESID 3 (D): CB 42.915 42.915 44.302 -1.387 RESID 3 (D): H 8.443 8.443 8.189 0.254 RESID 4 (N): N 123.667 123.667 118.699 4.968 RESID 4 (N): C 174.736 174.736 174.073 0.663 RESID 4 (N): CA 52.911 52.911 52.645 0.265 RESID 4 (N): CB 39.160 39.160 41.193 -2.033 RESID 4 (N): H 8.923 8.923 8.579 0.344 RESID 5 (F): N 118.447 118.447 123.969 -5.522 RESID 5 (F): C 172.331 172.331 173.896 -1.565 RESID 5 (F): CA 56.052 56.052 57.222 -1.170 RESID 5 (F): CB 42.863 42.863 43.514 -0.651 RESID 5 (F): H 8.910 8.910 9.044 -0.134 RESID 6 (V): N 116.195 116.195 121.597 -5.402 RESID 6 (V): C 174.144 174.144 174.963 -0.819 RESID 6 (V): CA 58.529 58.529 62.125 -3.596 RESID 6 (V): CB 35.818 35.818 35.475 0.343 RESID 6 (V): H 8.903 8.903 8.654 0.249 RESID 7 (G): N 110.150 110.150 113.855 -3.705 RESID 7 (G): C 170.825 170.825 171.943 -1.118 RESID 7 (G): CA 46.218 46.218 45.839 0.379 RESID 7 (G): H 8.670 8.670 8.757 -0.087 RESID 8 (L): N 120.059 120.059 115.840 4.219 RESID 8 (L): C 175.596 175.596 174.328 1.268 RESID 8 (L): CA 52.933 52.933 54.483 -1.550 RESID 8 (L): CB 47.663 47.663 44.797 2.866 RESID 8 (L): H 8.562 8.562 8.226 0.336 RESID 9 (T): N 112.180 112.180 111.196 0.984 RESID 9 (T): C 172.942 172.942 172.920 0.022 RESID 9 (T): CA 59.539 59.539 62.234 -2.695 RESID 9 (T): CB 70.735 70.735 71.951 -1.216 RESID 9 (T): H 9.114 9.114 7.796 1.318 RESID 10 (W): N 121.476 121.476 123.496 -2.020 RESID 10 (W): C 174.622 174.622 176.410 -1.788 RESID 10 (W): CA 56.418 56.418 55.520 0.898 RESID 10 (W): CB 31.877 31.877 30.563 1.314 RESID 10 (W): H 9.022 9.022 9.351 -0.329 RESID 11 (G): N 112.750 112.750 112.183 0.567 RESID 11 (G): C 171.655 171.655 172.699 -1.044 RESID 11 (G): CA 44.940 44.940 43.875 1.065 RESID 11 (G): H 7.798 7.798 9.296 -1.498 RESID 12 (E): N 117.292 117.292 124.191 -6.899 RESID 12 (E): C 175.810 175.810 175.742 0.068 RESID 12 (E): CA 53.743 53.743 54.952 -1.209 RESID 12 (E): CB 31.361 31.361 32.505 -1.144 RESID 12 (E): H 8.223 8.223 8.602 -0.379 RESID 13 (T): N 123.477 123.477 117.588 5.889 RESID 13 (T): C 174.233 174.233 173.980 0.253 RESID 13 (T): CA 61.872 61.872 61.074 0.798 RESID 13 (T): CB 69.374 69.374 69.610 -0.236 RESID 13 (T): H 8.722 8.722 8.438 0.284 RESID 14 (S): N 122.220 122.220 120.412 1.808 RESID 14 (S): C 173.577 173.577 173.442 0.135 RESID 14 (S): CA 56.934 56.934 58.708 -1.774 RESID 14 (S): CB 64.249 64.249 64.460 -0.211 RESID 14 (S): H 9.225 9.225 8.650 0.575 RESID 15 (N): N 125.159 125.159 122.821 2.338 RESID 15 (N): C 174.673 174.673 174.361 0.312 RESID 15 (N): CA 51.888 51.888 52.576 -0.688 RESID 15 (N): CB 39.777 39.777 40.260 -0.483 RESID 15 (N): H 8.745 8.745 8.392 0.353 RESID 16 (N): N 120.330 120.330 121.093 -0.763 RESID 16 (N): C 175.886 175.886 174.978 0.908 RESID 16 (N): CA 52.780 52.780 53.045 -0.265 RESID 16 (N): CB 38.595 38.595 38.908 -0.313 RESID 16 (N): H 8.494 8.494 8.631 -0.137 RESID 21 (K): C 176.705 176.705 175.532 1.173 RESID 21 (K): CA 56.683 56.683 56.857 -0.174 RESID 22 (S): N 115.966 115.966 119.825 -3.859 RESID 22 (S): C 174.564 174.564 174.732 -0.168 RESID 22 (S): CA 58.149 58.149 57.830 0.319 RESID 22 (S): CB 63.308 63.308 63.459 -0.151 RESID 22 (S): H 8.053 8.053 8.679 -0.626 RESID 23 (L): N 123.751 123.751 127.827 -4.076 RESID 23 (L): C 176.968 176.968 176.653 0.315 RESID 23 (L): CA 55.269 55.269 54.591 0.678 RESID 23 (L): CB 42.334 42.334 41.927 0.407 RESID 23 (L): H 8.006 8.006 8.750 -0.744 RESID 24 (N): N 118.937 118.937 118.363 0.574 RESID 24 (N): C 175.119 175.119 175.218 -0.099 RESID 24 (N): CA 52.993 52.993 53.957 -0.964 RESID 24 (N): CB 38.255 38.255 39.250 -0.995 RESID 24 (N): H 8.136 8.136 8.255 -0.119 RESID 25 (R): N 121.500 121.500 121.724 -0.224 RESID 25 (R): C 175.849 175.849 176.275 -0.426 RESID 25 (R): CA 56.368 56.368 56.536 -0.168 RESID 25 (R): CB 30.366 30.366 29.978 0.388 RESID 25 (R): H 8.097 8.097 8.450 -0.353 RESID 26 (N): N 119.196 119.196 121.908 -2.712 RESID 26 (N): C 175.122 175.122 175.745 -0.623 RESID 26 (N): CA 53.061 53.061 53.418 -0.357 RESID 26 (N): CB 38.291 38.291 39.533 -1.242 RESID 26 (N): H 8.278 8.278 8.573 -0.295 RESID 27 (L): N 122.352 122.352 119.411 2.941 RESID 27 (L): C 176.903 176.903 174.999 1.904 RESID 27 (L): CA 55.326 55.326 54.826 0.500 RESID 27 (L): CB 42.186 42.186 42.754 -0.568 RESID 27 (L): H 7.992 7.992 8.082 -0.090 RESID 28 (N): N 118.444 118.444 121.020 -2.576 RESID 28 (N): C 174.754 174.754 173.903 0.851 RESID 28 (N): CA 52.960 52.960 53.074 -0.114 RESID 28 (N): CB 38.419 38.419 38.983 -0.564 RESID 28 (N): H 8.216 8.216 8.414 -0.198 RESID 29 (S): N 116.471 116.471 119.872 -3.401 RESID 29 (S): C 172.778 172.778 173.127 -0.349 RESID 29 (S): CA 55.982 55.982 55.940 0.042 RESID 29 (S): CB 63.179 63.179 64.699 -1.520 RESID 29 (S): H 7.833 7.833 8.231 -0.398 RESID 30 (P): C 176.535 176.535 176.662 -0.127 RESID 30 (P): CA 63.458 63.458 64.085 -0.627 RESID 30 (P): CB 31.672 31.672 32.248 -0.576 RESID 31 (N): N 118.189 118.189 113.841 4.348 RESID 31 (N): C 175.075 175.075 173.607 1.468 RESID 31 (N): CA 53.051 53.051 52.347 0.703 RESID 31 (N): CB 38.277 38.277 40.422 -2.145 RESID 31 (N): H 8.231 8.231 8.018 0.213 RESID 32 (L): N 122.838 122.838 120.588 2.250 RESID 32 (L): C 176.800 176.800 175.416 1.384 RESID 32 (L): CA 55.107 55.107 56.265 -1.158 RESID 32 (L): CB 42.291 42.291 41.292 0.999 RESID 32 (L): H 8.011 8.011 8.690 -0.679 RESID 33 (D): N 120.740 120.740 120.728 0.012 RESID 33 (D): C 175.863 175.863 177.037 -1.174 RESID 33 (D): CA 54.331 54.331 54.984 -0.653 RESID 33 (D): CB 40.758 40.758 41.284 -0.526 RESID 33 (D): H 8.151 8.151 8.580 -0.429 RESID 34 (K): N 120.746 120.746 119.824 0.922 RESID 34 (K): C 175.912 175.912 177.059 -1.147 RESID 34 (K): CA 55.865 55.865 57.789 -1.924 RESID 34 (K): CB 32.738 32.738 32.995 -0.257 RESID 34 (K): H 7.933 7.933 8.627 -0.694 RESID 35 (V): N 121.590 121.590 114.525 7.065 RESID 35 (V): C 175.691 175.691 174.889 0.802 RESID 35 (V): CA 62.186 62.186 61.614 0.572 RESID 35 (V): CB 32.591 32.591 30.812 1.779 RESID 35 (V): H 7.995 7.995 7.891 0.104 RESID 36 (I): N 124.025 124.025 116.438 7.587 RESID 36 (I): C 175.266 175.266 175.101 0.165 RESID 36 (I): CA 60.495 60.495 60.664 -0.169 RESID 36 (I): CB 38.489 38.489 38.186 0.303 RESID 36 (I): H 8.034 8.034 7.411 0.623 RESID 37 (D): N 125.860 125.860 124.627 1.233 RESID 37 (D): C 175.014 175.014 176.411 -1.397 RESID 37 (D): CA 53.719 53.719 54.863 -1.144 RESID 37 (D): CB 41.755 41.755 41.663 0.092 RESID 37 (D): H 8.190 8.190 8.547 -0.357 RESID 38 (N): N 120.770 120.770 119.234 1.536 RESID 38 (N): C 174.821 174.821 176.275 -1.454 RESID 38 (N): CA 53.157 53.157 52.639 0.518 RESID 38 (N): CB 38.663 38.663 38.727 -0.064 RESID 38 (N): H 8.334 8.334 8.460 -0.126 RESID 39 (T): N 115.976 115.976 119.407 -3.431 RESID 39 (T): C 175.226 175.226 174.915 0.311 RESID 39 (T): CA 62.215 62.215 63.620 -1.405 RESID 39 (T): CB 69.618 69.618 69.453 0.165 RESID 39 (T): H 8.508 8.508 8.750 -0.242 RESID 40 (G): N 115.818 115.818 109.184 6.634 RESID 40 (G): C 172.862 172.862 172.368 0.494 RESID 40 (G): CA 46.168 46.168 44.718 1.450 RESID 40 (G): H 8.819 8.819 7.960 0.859 RESID 41 (T): N 119.787 119.787 114.460 5.327 RESID 41 (T): C 172.914 172.914 173.522 -0.608 RESID 41 (T): CA 61.321 61.321 60.519 0.802 RESID 41 (T): CB 71.499 71.499 70.112 1.387 RESID 41 (T): H 8.117 8.117 8.409 -0.292 RESID 42 (W): N 128.090 128.090 131.074 -2.984 RESID 42 (W): C 174.627 174.627 175.378 -0.751 RESID 42 (W): CA 55.122 55.122 57.117 -1.995 RESID 42 (W): CB 31.905 31.905 31.053 0.852 RESID 42 (W): H 8.178 8.178 8.742 -0.564 RESID 43 (G): N 109.883 109.883 113.494 -3.611 RESID 43 (G): C 172.317 172.317 171.948 0.369 RESID 43 (G): CA 44.176 44.176 44.226 -0.050 RESID 43 (G): H 8.892 8.892 7.537 1.355 RESID 44 (I): N 118.005 118.005 118.232 -0.227 RESID 44 (I): C 173.071 173.071 174.556 -1.485 RESID 44 (I): CA 58.606 58.606 59.777 -1.171 RESID 44 (I): CB 42.130 42.130 41.514 0.616 RESID 44 (I): H 8.879 8.879 7.599 1.280 RESID 45 (R): N 120.855 120.855 120.109 0.746 RESID 45 (R): C 174.942 174.942 174.457 0.485 RESID 45 (R): CA 52.889 52.889 54.312 -1.423 RESID 45 (R): CB 33.952 33.952 34.930 -0.978 RESID 45 (R): H 8.708 8.708 8.877 -0.169 RESID 46 (A): N 119.127 119.127 126.422 -7.295 RESID 46 (A): C 175.693 175.693 175.094 0.599 RESID 46 (A): CA 50.620 50.620 52.140 -1.520 RESID 46 (A): CB 21.782 21.782 21.869 -0.087 RESID 46 (A): H 8.419 8.419 8.402 0.017 RESID 47 (G): N 107.350 107.350 109.238 -1.888 RESID 47 (G): C 171.353 171.353 171.749 -0.396 RESID 47 (G): CA 45.630 45.630 45.592 0.038 RESID 47 (G): H 7.819 7.819 9.304 -1.485 RESID 48 (Q): N 118.061 118.061 117.988 0.073 RESID 48 (Q): C 173.671 173.671 174.012 -0.341 RESID 48 (Q): CA 54.365 54.365 54.029 0.336 RESID 48 (Q): CB 32.912 32.912 32.664 0.247 RESID 48 (Q): H 8.483 8.483 7.674 0.809 RESID 49 (Q): N 122.691 122.691 121.915 0.776 RESID 49 (Q): C 173.291 173.291 174.619 -1.328 RESID 49 (Q): CA 54.593 54.593 56.335 -1.742 RESID 49 (Q): CB 30.750 30.750 30.442 0.308 RESID 49 (Q): H 9.319 9.319 8.779 0.540 RESID 50 (F): N 126.379 126.379 121.804 4.575 RESID 50 (F): C 175.918 175.918 175.968 -0.050 RESID 50 (F): CA 55.013 55.013 56.279 -1.266 RESID 50 (F): CB 39.974 39.974 41.532 -1.558 RESID 50 (F): H 8.781 8.781 9.200 -0.419 RESID 51 (E): N 121.087 121.087 120.568 0.519 RESID 51 (E): C 178.452 178.452 177.183 1.269 RESID 51 (E): CA 60.435 60.435 60.145 0.290 RESID 51 (E): CB 28.686 28.686 29.556 -0.870 RESID 51 (E): H 8.975 8.975 9.215 -0.240 RESID 52 (Q): N 111.198 111.198 114.950 -3.752 RESID 52 (Q): C 176.031 176.031 174.940 1.091 RESID 52 (Q): CA 55.836 55.836 55.908 -0.072 RESID 52 (Q): CB 28.617 28.617 30.230 -1.613 RESID 52 (Q): H 7.955 7.955 8.361 -0.406 RESID 53 (G): N 110.800 110.800 107.399 3.401 RESID 53 (G): C 169.076 169.076 172.568 -3.492 RESID 53 (G): CA 45.303 45.303 43.414 1.889 RESID 53 (G): H 6.696 6.696 7.685 -0.989 RESID 54 (R): N 111.857 111.857 114.826 -2.969 RESID 54 (R): C 172.397 172.397 173.693 -1.296 RESID 54 (R): CA 54.227 54.227 55.160 -0.933 RESID 54 (R): CB 31.755 31.755 32.640 -0.885 RESID 54 (R): H 8.216 8.216 8.914 -0.698 RESID 55 (Y): N 116.379 116.379 115.134 1.245 RESID 55 (Y): C 175.461 175.461 174.314 1.147 RESID 55 (Y): CA 55.296 55.296 55.087 0.209 RESID 55 (Y): CB 41.539 41.539 42.056 -0.517 RESID 55 (Y): H 8.477 8.477 8.154 0.323 RESID 56 (Y): N 114.651 114.651 114.281 0.370 RESID 56 (Y): C 173.431 173.431 173.382 0.049 RESID 56 (Y): CA 55.886 55.886 57.703 -1.817 RESID 56 (Y): CB 37.595 37.595 39.201 -1.606 RESID 56 (Y): H 8.221 8.221 8.540 -0.319 RESID 57 (A): N 125.460 125.460 125.329 0.131 RESID 57 (A): C 175.737 175.737 176.531 -0.794 RESID 57 (A): CA 49.148 49.148 50.206 -1.058 RESID 57 (A): CB 20.777 20.777 21.158 -0.381 RESID 57 (A): H 9.034 9.034 8.869 0.165 RESID 58 (T): N 116.923 116.923 113.019 3.904 RESID 58 (T): C 173.462 173.462 173.635 -0.173 RESID 58 (T): CA 61.458 61.458 60.040 1.418 RESID 58 (T): CB 71.683 71.683 70.859 0.824 RESID 58 (T): H 8.907 8.907 8.585 0.322 RESID 59 (Y): N 126.784 126.784 126.209 0.575 RESID 59 (Y): C 173.954 173.954 175.705 -1.751 RESID 59 (Y): CA 55.682 55.682 55.786 -0.104 RESID 59 (Y): CB 41.320 41.320 37.307 4.013 RESID 59 (Y): H 8.974 8.974 7.753 1.221 RESID 60 (E): N 124.211 124.211 122.839 1.372 RESID 60 (E): C 173.989 173.989 176.296 -2.307 RESID 60 (E): CA 52.924 52.924 54.926 -2.002 RESID 60 (E): CB 33.742 33.742 32.706 1.036 RESID 60 (E): H 8.049 8.049 8.720 -0.671 RESID 61 (N): N 118.358 118.358 116.369 1.989 RESID 61 (N): C 173.609 173.609 173.848 -0.239 RESID 61 (N): CA 52.281 52.281 52.423 -0.143 RESID 61 (N): H 8.155 8.155 8.578 -0.423 RESID 62 (I): C 174.902 174.902 174.859 0.043 RESID 62 (I): CA 60.980 60.980 61.316 -0.336 RESID 62 (I): CB 40.772 40.772 38.715 2.057 RESID 63 (S): N 121.368 121.368 123.592 -2.224 RESID 63 (S): C 173.027 173.027 174.051 -1.024 RESID 63 (S): CA 57.295 57.295 57.365 -0.070 RESID 63 (S): CB 64.306 64.306 62.545 1.761 RESID 63 (S): H 8.339 8.339 8.910 -0.571 RESID 64 (D): N 124.300 124.300 124.998 -0.698 RESID 64 (D): C 176.570 176.570 176.514 0.056 RESID 64 (D): CA 53.291 53.291 55.192 -1.901 RESID 64 (D): CB 42.484 42.484 41.264 1.220 RESID 64 (D): H 8.596 8.596 8.363 0.233 RESID 65 (T): N 116.756 116.756 114.831 1.925 RESID 65 (T): C 175.975 175.975 174.731 1.244 RESID 65 (T): CA 61.608 61.608 61.592 0.016 RESID 65 (T): CB 68.856 68.856 70.683 -1.827 RESID 65 (T): H 8.581 8.581 8.063 0.518 RESID 66 (S): N 119.276 119.276 120.224 -0.948 RESID 66 (S): CA 59.728 59.728 60.133 -0.405 RESID 66 (S): CB 63.514 63.514 63.437 0.077 RESID 66 (S): H 8.492 8.492 8.782 -0.290 RESID 67 (S): C 175.122 175.122 175.488 -0.366 RESID 67 (S): CA 58.554 58.554 59.586 -1.032 RESID 68 (G): N 110.266 110.266 110.588 -0.322 RESID 68 (G): C 173.832 173.832 172.929 0.903 RESID 68 (G): CA 45.207 45.207 44.196 1.011 RESID 68 (G): H 8.184 8.184 7.870 0.314 RESID 69 (N): N 118.584 118.584 119.475 -0.891 RESID 69 (N): C 174.239 174.239 174.989 -0.750 RESID 69 (N): CA 52.730 52.730 53.937 -1.207 RESID 69 (N): CB 38.938 38.938 38.704 0.234 RESID 69 (N): H 7.972 7.972 7.700 0.272 RESID 73 (Q): C 173.610 173.610 175.354 -1.744 RESID 73 (Q): CA 53.449 53.449 55.021 -1.572 RESID 74 (Q): N 123.659 123.659 118.609 5.050 RESID 74 (Q): C 173.276 173.276 173.643 -0.367 RESID 74 (Q): CA 53.544 53.544 55.188 -1.644 RESID 74 (Q): CB 34.344 34.344 33.378 0.966 RESID 74 (Q): H 8.697 8.697 8.206 0.491 RESID 75 (N): N 118.720 118.720 123.078 -4.358 RESID 75 (N): C 173.733 173.733 173.460 0.273 RESID 75 (N): CA 50.269 50.269 52.796 -2.527 RESID 75 (N): CB 40.070 40.070 41.507 -1.437 RESID 75 (N): H 8.295 8.295 8.437 -0.142 RESID 76 (L): N 124.353 124.353 127.756 -3.403 RESID 76 (L): C 174.267 174.267 174.359 -0.092 RESID 76 (L): CA 53.916 53.916 54.245 -0.329 RESID 76 (L): CB 44.633 44.633 44.372 0.261 RESID 76 (L): H 8.847 8.847 8.527 0.320 RESID 77 (L): N 124.437 124.437 125.575 -1.138 RESID 77 (L): C 175.188 175.188 175.257 -0.069 RESID 77 (L): CA 52.934 52.934 54.174 -1.240 RESID 77 (L): CB 45.115 45.115 46.132 -1.017 RESID 77 (L): H 9.222 9.222 8.013 1.209 RESID 78 (G): N 107.288 107.288 109.903 -2.615 RESID 78 (G): C 171.733 171.733 172.638 -0.905 RESID 78 (G): CA 44.160 44.160 44.026 0.134 RESID 78 (G): H 9.132 9.132 9.005 0.127 RESID 79 (S): N 117.437 117.437 121.490 -4.053 RESID 79 (S): C 171.279 171.279 172.566 -1.287 RESID 79 (S): CA 57.272 57.272 56.077 1.195 RESID 79 (S): CB 65.596 65.596 65.119 0.477 RESID 79 (S): H 8.210 8.210 8.184 0.026 RESID 80 (Y): N 122.901 122.901 128.966 -6.065 RESID 80 (Y): C 173.757 173.757 173.188 0.569 RESID 80 (Y): CA 56.243 56.243 56.394 -0.151 RESID 80 (Y): CB 42.570 42.570 41.499 1.071 RESID 80 (Y): H 8.092 8.092 9.275 -1.183 RESID 81 (D): N 122.808 122.808 125.917 -3.109 RESID 81 (D): C 173.607 173.607 173.472 0.135 RESID 81 (D): CA 52.665 52.665 52.166 0.499 RESID 81 (D): CB 45.787 45.787 44.756 1.031 RESID 81 (D): H 8.268 8.268 8.738 -0.470 RESID 82 (A): N 121.201 121.201 120.217 0.984 RESID 82 (A): C 177.094 177.094 176.441 0.653 RESID 82 (A): CA 49.745 49.745 50.724 -0.979 RESID 82 (A): CB 21.511 21.511 20.642 0.869 RESID 82 (A): H 8.931 8.931 8.138 0.793 RESID 83 (F): N 116.305 116.305 122.249 -5.944 RESID 83 (F): C 176.299 176.299 173.920 2.379 RESID 83 (F): CA 52.664 52.664 55.556 -2.892 RESID 83 (F): CB 42.121 42.121 41.282 0.839 RESID 83 (F): H 7.404 7.404 7.734 -0.330 RESID 84 (L): N 122.208 122.208 120.450 1.758 RESID 84 (L): C 173.599 173.599 174.570 -0.971 RESID 84 (L): CA 51.874 51.874 52.682 -0.808 RESID 84 (L): CB 45.366 45.366 46.286 -0.920 RESID 84 (L): H 9.049 9.049 7.902 1.147 RESID 85 (P): C 175.877 175.877 176.072 -0.195 RESID 85 (P): CA 63.041 63.041 63.193 -0.152 RESID 85 (P): CB 31.486 31.486 30.989 0.497 RESID 86 (I): N 119.588 119.588 124.363 -4.775 RESID 86 (I): C 175.749 175.749 174.819 0.930 RESID 86 (I): CA 59.267 59.267 60.816 -1.549 RESID 86 (I): CB 39.835 39.835 40.392 -0.557 RESID 86 (I): H 8.205 8.205 8.272 -0.067 RESID 87 (G): N 112.396 112.396 115.097 -2.701 RESID 87 (G): C 174.218 174.218 173.636 0.582 RESID 87 (G): CA 45.692 45.692 45.865 -0.173 RESID 87 (G): H 8.364 8.364 8.435 -0.071 RESID 88 (D): N 122.109 122.109 120.929 1.180 RESID 88 (D): C 175.839 175.839 175.591 0.248 RESID 88 (D): CA 53.535 53.535 54.392 -0.857 RESID 88 (D): CB 41.132 41.132 42.817 -1.685 RESID 88 (D): H 8.249 8.249 8.361 -0.112 RESID 89 (N): N 116.308 116.308 117.552 -1.244 RESID 89 (N): C 175.100 175.100 173.711 1.389 RESID 89 (N): CA 53.922 53.922 53.741 0.181 RESID 89 (N): CB 38.183 38.183 38.645 -0.462 RESID 89 (N): H 8.449 8.449 8.433 0.016 RESID 90 (N): N 115.987 115.987 116.682 -0.695 RESID 90 (N): C 173.909 173.909 173.219 0.690 RESID 90 (N): CA 54.386 54.386 52.972 1.414 RESID 90 (N): CB 37.657 37.657 39.132 -1.475 RESID 90 (N): H 8.477 8.477 8.175 0.302 RESID 91 (T): N 116.991 116.991 111.621 5.370 RESID 91 (T): C 173.763 173.763 173.206 0.557 RESID 91 (T): CA 62.170 62.170 61.424 0.746 RESID 91 (T): CB 68.706 68.706 71.745 -3.039 RESID 91 (T): H 7.600 7.600 7.816 -0.216 RESID 92 (K): N 124.349 124.349 126.564 -2.215 RESID 92 (K): C 175.815 175.815 176.703 -0.888 RESID 92 (K): CA 54.406 54.406 55.236 -0.830 RESID 92 (K): CB 34.498 34.498 33.041 1.457 RESID 92 (K): H 9.249 9.249 8.637 0.612 RESID 93 (L): N 123.462 123.462 128.512 -5.050 RESID 93 (L): C 176.260 176.260 176.089 0.171 RESID 93 (L): CA 53.829 53.829 55.625 -1.796 RESID 93 (L): CB 43.614 43.614 41.751 1.863 RESID 93 (L): H 8.650 8.650 8.185 0.465 RESID 94 (F): N 119.497 119.497 121.900 -2.403 RESID 94 (F): C 173.154 173.154 175.343 -2.189 RESID 94 (F): CA 55.136 55.136 54.404 0.733 RESID 94 (F): CB 44.093 44.093 42.295 1.798 RESID 94 (F): H 8.485 8.485 7.415 1.070 RESID 95 (G): N 105.945 105.945 106.928 -0.983 RESID 95 (G): C 171.815 171.815 172.647 -0.832 RESID 95 (G): CA 44.382 44.382 45.606 -1.224 RESID 95 (G): H 8.256 8.256 8.225 0.031 RESID 96 (G): N 110.432 110.432 109.938 0.494 RESID 96 (G): C 171.826 171.826 172.078 -0.252 RESID 96 (G): CA 46.886 46.886 45.909 0.977 RESID 96 (G): H 9.005 9.005 8.476 0.529 RESID 97 (A): N 117.509 117.509 122.015 -4.506 RESID 97 (A): C 176.928 176.928 175.518 1.410 RESID 97 (A): CA 49.401 49.401 50.188 -0.787 RESID 97 (A): CB 23.425 23.425 22.413 1.012 RESID 97 (A): H 8.039 8.039 8.417 -0.378 RESID 98 (T): N 118.891 118.891 114.954 3.937 RESID 98 (T): C 172.492 172.492 172.940 -0.448 RESID 98 (T): CA 61.730 61.730 61.621 0.109 RESID 98 (T): CB 73.046 73.046 71.944 1.103 RESID 98 (T): H 8.379 8.379 8.096 0.283 RESID 99 (L): N 124.958 124.958 123.033 1.925 RESID 99 (L): C 175.753 175.753 175.398 0.355 RESID 99 (L): CA 53.474 53.474 55.062 -1.588 RESID 99 (L): CB 47.243 47.243 46.169 1.073 RESID 99 (L): H 8.880 8.880 8.436 0.444 RESID 100 (G): N 106.645 106.645 109.890 -3.245 RESID 100 (G): C 169.886 169.886 172.021 -2.135 RESID 100 (G): CA 46.631 46.631 44.206 2.425 RESID 100 (G): H 8.635 8.635 7.811 0.824 RESID 101 (L): N 121.823 121.823 117.490 4.333 RESID 101 (L): C 174.876 174.876 175.048 -0.172 RESID 101 (L): CA 53.071 53.071 54.924 -1.853 RESID 101 (L): CB 46.646 46.646 47.064 -0.418 RESID 101 (L): H 9.088 9.088 8.798 0.290 RESID 102 (V): N 118.857 118.857 117.301 1.556 RESID 102 (V): C 174.015 174.015 174.449 -0.434 RESID 102 (V): CA 59.666 59.666 59.975 -0.309 RESID 102 (V): CB 35.406 35.406 34.773 0.633 RESID 102 (V): H 8.291 8.291 8.234 0.057 RESID 103 (K): N 126.552 126.552 123.149 3.403 RESID 103 (K): C 174.712 174.712 174.093 0.619 RESID 103 (K): CA 54.433 54.433 54.803 -0.370 RESID 103 (K): CB 35.733 35.733 36.157 -0.423 RESID 103 (K): H 9.141 9.141 8.357 0.784 RESID 104 (L): N 129.605 129.605 125.430 4.175 RESID 104 (L): C 175.344 175.344 175.751 -0.407 RESID 104 (L): CA 53.492 53.492 53.997 -0.505 RESID 104 (L): CB 45.004 45.004 42.088 2.916 RESID 104 (L): H 8.921 8.921 8.760 0.161 RESID 105 (E): C 174.715 174.715 174.783 -0.068 RESID 105 (E): CA 54.626 54.626 55.401 -0.775 RESID 105 (E): CB 33.055 33.055 33.325 -0.270 RESID 106 (Q): N 121.991 121.991 119.246 2.745 RESID 106 (Q): C 175.002 175.002 174.148 0.854 RESID 106 (Q): CA 54.679 54.679 54.898 -0.219 RESID 106 (Q): CB 30.252 30.252 31.557 -1.305 RESID 106 (Q): H 8.532 8.532 8.551 -0.019 RESID 107 (D): N 123.884 123.884 118.855 5.029 RESID 107 (D): C 176.352 176.352 176.154 0.198 RESID 107 (D): CA 54.108 54.108 53.713 0.395 RESID 107 (D): CB 41.448 41.448 42.644 -1.196 RESID 107 (D): H 8.414 8.414 8.505 -0.091 RESID 108 (G): N 110.294 110.294 110.054 0.240 RESID 108 (G): C 174.111 174.111 175.010 -0.899 RESID 108 (G): CA 44.992 44.992 44.810 0.182 RESID 108 (G): H 8.226 8.226 8.521 -0.295 RESID 109 (K): N 121.045 121.045 117.940 3.105 RESID 109 (K): C 176.988 176.988 175.928 1.060 RESID 109 (K): CA 56.243 56.243 56.541 -0.298 RESID 109 (K): CB 31.957 31.957 31.772 0.185 RESID 109 (K): H 8.130 8.130 8.313 -0.183 RESID 110 (G): N 109.975 109.975 107.608 2.367 RESID 110 (G): C 173.856 173.856 173.577 0.279 RESID 110 (G): CA 44.969 44.969 44.511 0.458 RESID 110 (G): H 8.313 8.313 7.880 0.433 RESID 111 (F): N 119.873 119.873 120.029 -0.156 RESID 111 (F): C 175.195 175.195 174.940 0.255 RESID 111 (F): CA 57.334 57.334 56.282 1.052 RESID 111 (F): CB 39.311 39.311 40.174 -0.863 RESID 111 (F): H 7.848 7.848 7.696 0.152 RESID 112 (K): N 122.900 122.900 123.011 -0.111 RESID 112 (K): C 175.898 175.898 176.020 -0.122 RESID 112 (K): CA 55.928 55.928 55.806 0.123 RESID 112 (K): CB 32.741 32.741 35.114 -2.373 RESID 112 (K): H 8.073 8.073 8.442 -0.369 RESID 113 (R): N 123.302 123.302 121.464 1.838 RESID 113 (R): C 175.762 175.762 176.058 -0.296 RESID 113 (R): CA 55.877 55.877 57.213 -1.336 RESID 113 (R): CB 30.678 30.678 30.717 -0.039 RESID 113 (R): H 8.277 8.277 8.533 -0.256 RESID 114 (D): N 122.193 122.193 121.039 1.154 RESID 114 (D): C 175.875 175.875 174.884 0.991 RESID 114 (D): CA 54.219 54.219 55.175 -0.956 RESID 114 (D): CB 41.279 41.279 41.026 0.253 RESID 114 (D): H 8.300 8.300 8.346 -0.046 RESID 115 (S): N 114.844 114.844 118.337 -3.493 RESID 115 (S): C 173.567 173.567 172.765 0.802 RESID 115 (S): CA 57.538 57.538 57.843 -0.305 RESID 115 (S): CB 64.306 64.306 65.540 -1.234 RESID 115 (S): H 8.071 8.071 8.050 0.021 RESID 116 (D): N 122.371 122.371 121.056 1.315 RESID 116 (D): C 175.096 175.096 174.381 0.715 RESID 116 (D): CA 53.960 53.960 55.275 -1.315 RESID 116 (D): CB 42.394 42.394 40.271 2.123 RESID 116 (D): H 8.400 8.400 8.624 -0.224 RESID 117 (V): N 120.462 120.462 121.877 -1.415 RESID 117 (V): C 175.349 175.349 174.556 0.793 RESID 117 (V): CA 60.785 60.785 62.092 -1.306 RESID 117 (V): CB 33.507 33.507 34.233 -0.726 RESID 117 (V): H 8.014 8.014 7.914 0.100 RESID 118 (G): N 112.807 112.807 113.207 -0.400 RESID 118 (G): C 172.079 172.079 172.528 -0.449 RESID 118 (G): CA 43.255 43.255 45.341 -2.086 RESID 118 (G): H 8.871 8.871 8.015 0.856 RESID 119 (Y): N 117.704 117.704 125.355 -7.651 RESID 119 (Y): C 175.024 175.024 173.488 1.536 RESID 119 (Y): CA 55.968 55.968 57.044 -1.075 RESID 119 (Y): CB 41.089 41.089 40.073 1.016 RESID 119 (Y): H 8.406 8.406 8.540 -0.134 RESID 120 (A): N 122.050 122.050 129.559 -7.509 RESID 120 (A): C 175.218 175.218 175.014 0.204 RESID 120 (A): CA 49.661 49.661 49.713 -0.052 RESID 120 (A): CB 23.187 23.187 22.287 0.900 RESID 120 (A): H 8.605 8.605 7.637 0.968 RESID 121 (A): N 119.839 119.839 124.875 -5.036 RESID 121 (A): C 175.881 175.881 175.894 -0.013 RESID 121 (A): CA 50.340 50.340 51.693 -1.353 RESID 121 (A): CB 22.465 22.465 22.029 0.436 RESID 121 (A): H 8.476 8.476 7.941 0.535 RESID 122 (G): N 107.807 107.807 109.949 -2.142 RESID 122 (G): C 171.191 171.191 172.205 -1.014 RESID 122 (G): CA 46.065 46.065 46.011 0.053 RESID 122 (G): H 8.931 8.931 8.617 0.314 RESID 123 (L): N 118.400 118.400 118.876 -0.476 RESID 123 (L): C 174.684 174.684 174.665 0.019 RESID 123 (L): CA 53.227 53.227 54.268 -1.041 RESID 123 (L): CB 48.385 48.385 46.898 1.486 RESID 123 (L): H 8.351 8.351 8.966 -0.615 RESID 124 (Q): N 113.455 113.455 117.365 -3.910 RESID 124 (Q): C 173.895 173.895 174.158 -0.263 RESID 124 (Q): CA 54.004 54.004 55.146 -1.142 RESID 124 (Q): CB 28.135 28.135 34.388 -6.253 RESID 124 (Q): H 8.159 8.159 8.216 -0.057 RESID 125 (A): N 118.711 118.711 120.433 -1.722 RESID 125 (A): C 174.962 174.962 174.624 0.338 RESID 125 (A): CA 50.796 50.796 52.499 -1.703 RESID 125 (A): CB 22.006 22.006 21.475 0.531 RESID 125 (A): H 8.638 8.638 8.706 -0.068 RESID 126 (G): N 103.783 103.783 107.151 -3.368 RESID 126 (G): C 170.390 170.390 171.377 -0.987 RESID 126 (G): CA 46.410 46.410 44.825 1.585 RESID 126 (G): H 7.103 7.103 6.712 0.391 RESID 127 (I): N 118.306 118.306 114.685 3.621 RESID 127 (I): C 172.353 172.353 173.978 -1.625 RESID 127 (I): CA 58.593 58.593 60.409 -1.816 RESID 127 (I): CB 42.164 42.164 41.236 0.928 RESID 127 (I): H 8.564 8.564 8.553 0.011 RESID 128 (L): N 129.339 129.339 128.575 0.764 RESID 128 (L): C 173.613 173.613 175.492 -1.879 RESID 128 (L): CA 53.528 53.528 53.579 -0.051 RESID 128 (L): CB 46.804 46.804 43.732 3.072 RESID 128 (L): H 9.236 9.236 8.452 0.784 RESID 129 (Q): N 126.801 126.801 126.026 0.775 RESID 129 (Q): C 175.093 175.093 174.824 0.269 RESID 129 (Q): CA 53.194 53.194 54.971 -1.777 RESID 129 (Q): CB 30.947 30.947 29.947 1.000 RESID 129 (Q): H 9.352 9.352 8.908 0.444 RESID 130 (E): N 126.822 126.822 123.537 3.285 RESID 130 (E): C 176.651 176.651 175.170 1.481 RESID 130 (E): CA 56.181 56.181 55.492 0.689 RESID 130 (E): CB 27.761 27.761 31.866 -4.106 RESID 130 (E): H 8.518 8.518 8.796 -0.278 RESID 131 (L): N 126.031 126.031 126.061 -0.030 RESID 131 (L): C 176.044 176.044 176.417 -0.373 RESID 131 (L): CA 55.175 55.175 55.519 -0.344 RESID 131 (L): CB 43.855 43.855 44.307 -0.452 RESID 131 (L): H 8.708 8.708 8.413 0.295 RESID 132 (S): N 113.049 113.049 112.688 0.361 RESID 132 (S): C 174.092 174.092 173.564 0.528 RESID 132 (S): CA 55.993 55.993 57.703 -1.710 RESID 132 (S): CB 64.945 64.945 63.565 1.380 RESID 132 (S): H 8.282 8.282 7.684 0.598 RESID 133 (K): C 176.346 176.346 175.603 0.743 RESID 133 (K): CA 58.497 58.497 56.608 1.889 RESID 133 (K): CB 31.009 31.009 31.136 -0.127 RESID 134 (N): N 110.795 110.795 116.526 -5.731 RESID 134 (N): C 173.897 173.897 173.416 0.481 RESID 134 (N): CA 53.578 53.578 53.745 -0.167 RESID 134 (N): CB 40.830 40.830 41.405 -0.575 RESID 134 (N): H 7.761 7.761 8.118 -0.357 RESID 135 (A): N 122.181 122.181 119.982 2.199 RESID 135 (A): C 176.250 176.250 174.984 1.266 RESID 135 (A): CA 51.157 51.157 51.047 0.110 RESID 135 (A): CB 22.133 22.133 21.664 0.469 RESID 135 (A): H 7.562 7.562 7.944 -0.382 RESID 136 (S): N 114.617 114.617 112.283 2.334 RESID 136 (S): C 172.507 172.507 172.912 -0.405 RESID 136 (S): CA 56.164 56.164 57.150 -0.986 RESID 136 (S): CB 66.255 66.255 67.211 -0.956 RESID 136 (S): H 8.717 8.717 8.268 0.449 RESID 137 (I): N 114.495 114.495 121.170 -6.675 RESID 137 (I): C 173.136 173.136 174.402 -1.266 RESID 137 (I): CA 58.420 58.420 60.658 -2.238 RESID 137 (I): CB 42.700 42.700 41.564 1.136 RESID 137 (I): H 8.592 8.592 9.009 -0.417 RESID 138 (E): N 122.016 122.016 125.536 -3.520 RESID 138 (E): C 173.792 173.792 175.418 -1.626 RESID 138 (E): CA 53.537 53.537 55.020 -1.484 RESID 138 (E): CB 35.118 35.118 33.322 1.796 RESID 138 (E): H 8.902 8.902 8.267 0.635 RESID 139 (G): N 107.847 107.847 110.761 -2.914 RESID 139 (G): C 171.817 171.817 172.298 -0.481 RESID 139 (G): CA 44.070 44.070 44.594 -0.524 RESID 139 (G): H 8.485 8.485 8.112 0.373 RESID 140 (G): N 108.290 108.290 108.890 -0.600 RESID 140 (G): C 169.172 169.172 170.983 -1.811 RESID 140 (G): CA 45.714 45.714 45.312 0.402 RESID 140 (G): H 7.841 7.841 8.091 -0.250 RESID 141 (Y): N 119.674 119.674 120.092 -0.418 RESID 141 (Y): C 173.643 173.643 174.279 -0.636 RESID 141 (Y): CA 55.179 55.179 56.967 -1.788 RESID 141 (Y): CB 43.144 43.144 43.687 -0.543 RESID 141 (Y): H 8.726 8.726 8.584 0.142 RESID 142 (R): N 125.021 125.021 120.869 4.152 RESID 142 (R): C 173.533 173.533 173.961 -0.428 RESID 142 (R): CA 53.813 53.813 54.967 -1.154 RESID 142 (R): CB 33.239 33.239 33.295 -0.056 RESID 142 (R): H 8.502 8.502 9.683 -1.181 RESID 143 (Y): N 128.805 128.805 126.865 1.940 RESID 143 (Y): C 173.475 173.475 173.804 -0.329 RESID 143 (Y): CA 56.428 56.428 56.735 -0.307 RESID 143 (Y): CB 41.642 41.642 40.780 0.862 RESID 143 (Y): H 8.978 8.978 9.292 -0.314 RESID 144 (L): N 125.513 125.513 121.672 3.841 RESID 144 (L): C 175.370 175.370 174.694 0.676 RESID 144 (L): CA 52.893 52.893 53.662 -0.769 RESID 144 (L): CB 45.924 45.924 46.096 -0.172 RESID 144 (L): H 8.117 8.117 7.729 0.388 RESID 145 (R): N 122.193 122.193 117.762 4.431 RESID 145 (R): C 175.452 175.452 176.105 -0.653 RESID 145 (R): CA 54.077 54.077 55.050 -0.973 RESID 145 (R): CB 31.377 31.377 32.273 -0.896 RESID 145 (R): H 8.810 8.810 8.386 0.424 RESID 146 (T): C 172.708 172.708 173.130 -0.422 RESID 146 (T): CA 59.117 59.117 59.339 -0.222 RESID 146 (T): CB 70.345 70.345 70.874 -0.529 RESID 147 (N): N 120.236 120.236 120.764 -0.528 RESID 147 (N): C 175.341 175.341 174.738 0.603 RESID 147 (N): CA 51.880 51.880 53.751 -1.871 RESID 147 (N): CB 38.462 38.462 37.862 0.600 RESID 147 (N): H 8.259 8.259 8.650 -0.391 RESID 148 (A): N 124.724 124.724 127.771 -3.047 RESID 148 (A): C 176.378 176.378 177.136 -0.758 RESID 148 (A): CA 52.179 52.179 51.481 0.698 RESID 148 (A): CB 18.626 18.626 17.905 0.720 RESID 148 (A): H 8.256 8.256 8.236 0.020 RESID 149 (S): N 115.670 115.670 118.666 -2.996 RESID 149 (S): C 174.123 174.123 173.934 0.189 RESID 149 (S): CA 57.281 57.281 59.500 -2.219 RESID 149 (S): CB 64.685 64.685 63.556 1.129 RESID 149 (S): H 8.372 8.372 8.649 -0.277 RESID 150 (T): N 115.292 115.292 112.834 2.458 RESID 150 (T): C 173.858 173.858 174.306 -0.448 RESID 150 (T): CA 61.189 61.189 62.359 -1.170 RESID 150 (T): CB 69.105 69.105 70.291 -1.186 RESID 150 (T): H 8.228 8.228 8.305 -0.077 RESID 151 (E): N 123.244 123.244 120.521 2.723 RESID 151 (E): C 176.121 176.121 175.167 0.954 RESID 151 (E): CA 56.002 56.002 56.247 -0.245 RESID 151 (E): CB 29.931 29.931 31.584 -1.653 RESID 151 (E): H 8.186 8.186 8.253 -0.067 RESID 152 (M): N 121.600 121.600 122.943 -1.343 RESID 152 (M): C 175.810 175.810 174.576 1.234 RESID 152 (M): CA 55.254 55.254 55.748 -0.494 RESID 152 (M): CB 33.247 33.247 32.918 0.329 RESID 152 (M): H 8.248 8.248 8.470 -0.222 RESID 153 (T): N 117.486 117.486 117.987 -0.501 RESID 153 (T): C 172.907 172.907 173.311 -0.404 RESID 153 (T): CA 59.365 59.365 59.804 -0.439 RESID 153 (T): CB 69.366 69.366 69.383 -0.017 RESID 153 (T): H 8.113 8.113 8.273 -0.160 RESID 156 (G): C 174.620 174.620 174.543 0.077 RESID 156 (G): CA 45.280 45.280 45.050 0.230 RESID 157 (G): N 109.059 109.059 109.091 -0.032 RESID 157 (G): C 173.801 173.801 173.916 -0.115 RESID 157 (G): CA 44.929 44.929 44.502 0.427 RESID 157 (G): H 8.175 8.175 8.119 0.056 RESID 158 (N): N 118.630 118.630 121.868 -3.238 RESID 158 (N): C 175.025 175.025 175.217 -0.192 RESID 158 (N): CA 52.791 52.791 52.953 -0.161 RESID 158 (N): CB 38.532 38.532 39.369 -0.837 RESID 158 (N): H 8.114 8.114 8.646 -0.532 RESID 159 (K): N 121.755 121.755 120.260 1.495 RESID 159 (K): C 176.361 176.361 175.767 0.594 RESID 159 (K): CA 56.472 56.472 56.074 0.398 RESID 159 (K): CB 32.403 32.403 32.661 -0.258 RESID 159 (K): H 8.169 8.169 8.429 -0.260 RESID 160 (L): N 123.084 123.084 117.965 5.119 RESID 160 (L): C 177.408 177.408 176.850 0.558 RESID 160 (L): CA 55.162 55.162 55.367 -0.205 RESID 160 (L): CB 42.690 42.690 44.419 -1.729 RESID 160 (L): H 8.173 8.173 8.010 0.163 RESID 161 (G): N 109.180 109.180 107.389 1.791 RESID 161 (G): C 173.574 173.574 172.480 1.094 RESID 161 (G): CA 44.877 44.877 45.285 -0.408 RESID 161 (G): H 8.117 8.117 7.769 0.348 RESID 162 (S): N 115.719 115.719 115.398 0.321 RESID 162 (S): C 173.715 173.715 174.027 -0.312 RESID 162 (S): CA 57.965 57.965 57.728 0.237 RESID 162 (S): CB 63.856 63.856 65.110 -1.254 RESID 162 (S): H 8.064 8.064 8.294 -0.230 RESID 163 (L): N 123.433 123.433 122.729 0.704 RESID 163 (L): C 175.609 175.609 175.376 0.233 RESID 163 (L): CA 54.385 54.385 55.666 -1.281 RESID 163 (L): CB 43.046 43.046 41.990 1.056 RESID 163 (L): H 8.282 8.282 8.567 -0.285 RESID 164 (D): N 122.223 122.223 118.475 3.748 RESID 164 (D): C 175.122 175.122 176.037 -0.915 RESID 164 (D): CA 53.400 53.400 54.806 -1.407 RESID 164 (D): CB 41.200 41.200 42.041 -0.841 RESID 164 (D): H 8.356 8.356 8.309 0.047 RESID 167 (S): C 172.472 172.472 173.238 -0.766 RESID 167 (S): CA 56.760 56.760 57.293 -0.533 RESID 168 (S): N 115.939 115.939 114.874 1.065 RESID 168 (S): C 173.318 173.318 172.252 1.066 RESID 168 (S): CA 56.763 56.763 57.700 -0.937 RESID 168 (S): CB 65.286 65.286 64.572 0.714 RESID 168 (S): H 8.678 8.678 7.798 0.880 RESID 169 (S): C 172.500 172.500 174.358 -1.858 RESID 169 (S): CA 56.569 56.569 57.054 -0.485 RESID 169 (S): CB 65.738 65.738 64.983 0.756 RESID 170 (Q): N 122.951 122.951 123.808 -0.857 RESID 170 (Q): C 174.697 174.697 173.634 1.063 RESID 170 (Q): CA 54.038 54.038 55.320 -1.282 RESID 170 (Q): CB 32.383 32.383 33.793 -1.410 RESID 170 (Q): H 8.745 8.745 8.833 -0.088 RESID 171 (F): N 125.628 125.628 123.401 2.227 RESID 171 (F): C 174.628 174.628 174.186 0.442 RESID 171 (F): CA 56.200 56.200 55.813 0.387 RESID 171 (F): CB 41.552 41.552 40.998 0.554 RESID 171 (F): H 7.771 7.771 8.510 -0.739 RESID 172 (Y): N 121.558 121.558 125.907 -4.349 RESID 172 (Y): C 171.727 171.727 173.709 -1.982 RESID 172 (Y): CA 56.046 56.046 54.263 1.783 RESID 172 (Y): CB 42.439 42.439 40.255 2.184 RESID 172 (Y): H 8.696 8.696 8.865 -0.169 RESID 173 (L): N 119.230 119.230 120.181 -0.951 RESID 173 (L): C 176.352 176.352 175.614 0.738 RESID 173 (L): CA 52.743 52.743 53.513 -0.770 RESID 173 (L): CB 46.537 46.537 46.250 0.287 RESID 173 (L): H 8.971 8.971 8.884 0.087 RESID 174 (G): N 107.248 107.248 107.709 -0.461 RESID 174 (G): C 170.680 170.680 172.387 -1.707 RESID 174 (G): CA 44.920 44.920 46.100 -1.180 RESID 174 (G): H 9.085 9.085 9.213 -0.128 RESID 175 (A): N 121.461 121.461 121.709 -0.248 RESID 175 (A): C 174.546 174.546 175.048 -0.502 RESID 175 (A): CA 50.312 50.312 50.407 -0.095 RESID 175 (A): CB 21.643 21.643 22.666 -1.023 RESID 175 (A): H 8.575 8.575 8.219 0.356 RESID 176 (N): N 117.370 117.370 116.372 0.998 RESID 176 (N): C 173.370 173.370 172.989 0.381 RESID 176 (N): CA 51.599 51.599 53.578 -1.979 RESID 176 (N): CB 41.957 41.957 42.380 -0.423 RESID 176 (N): H 8.762 8.762 8.579 0.183 RESID 177 (Y): N 122.724 122.724 127.105 -4.381 RESID 177 (Y): C 173.924 173.924 174.266 -0.342 RESID 177 (Y): CA 56.438 56.438 56.514 -0.076 RESID 177 (Y): CB 42.401 42.401 40.684 1.717 RESID 177 (Y): H 9.570 9.570 9.107 0.463 RESID 178 (K): N 127.067 127.067 126.065 1.002 RESID 178 (K): C 174.336 174.336 174.654 -0.318 RESID 178 (K): CA 54.243 54.243 55.044 -0.801 RESID 178 (K): CB 33.951 33.951 33.276 0.675 RESID 178 (K): H 8.284 8.284 7.467 0.817 N HA C CA CB H RESID 4 (N): 4.968 ----- 0.663 0.265 -2.033 0.344 RESID 5 (F): -5.522 ----- -1.565 -1.170 -0.651 -0.134 RESID 6 (V): -5.402 ----- -0.819 -3.596 0.343 0.249 RESID 7 (G): -3.705 ----- -1.118 0.379 ----- -0.087 RESID 8 (L): 4.219 ----- 1.268 -1.550 2.866 0.336 RESID 9 (T): 0.984 ----- 0.022 -2.695 -1.216 1.318 RESID 10 (W): -2.020 ----- -1.788 0.898 1.314 -0.329 RESID 11 (G): 0.567 ----- -1.044 1.065 ----- -1.498 RESID 12 (E): -6.899 ----- 0.068 -1.209 -1.144 -0.379 RESID 13 (T): 5.889 ----- 0.253 0.798 -0.236 0.284 RESID 14 (S): 1.808 ----- 0.135 -1.774 -0.211 0.575 RESID 15 (N): 2.338 ----- 0.312 -0.688 -0.483 0.353 RESID 16 (N): -0.763 ----- 0.908 -0.265 -0.313 -0.137 RESID 21 (K): ----- ----- 1.173 -0.174 ----- ----- RESID 22 (S): -3.859 ----- -0.168 0.319 -0.151 -0.626 RESID 23 (L): -4.076 ----- 0.315 0.678 0.407 -0.744 RESID 24 (N): 0.574 ----- -0.099 -0.964 -0.995 -0.119 RESID 25 (R): -0.224 ----- -0.426 -0.168 0.388 -0.353 RESID 26 (N): -2.712 ----- -0.623 -0.357 -1.242 -0.295 RESID 27 (L): 2.941 ----- 1.904 0.500 -0.568 -0.090 RESID 28 (N): -2.576 ----- 0.851 -0.114 -0.564 -0.198 RESID 29 (S): -3.401 ----- -0.349 0.042 -1.520 -0.398 RESID 30 (P): ----- ----- -0.127 -0.627 -0.576 ----- RESID 31 (N): 4.348 ----- 1.468 0.703 -2.145 0.213 RESID 32 (L): 2.250 ----- 1.384 -1.158 0.999 -0.679 RESID 33 (D): 0.012 ----- -1.174 -0.653 -0.526 -0.429 RESID 34 (K): 0.922 ----- -1.147 -1.924 -0.257 -0.694 RESID 35 (V): 7.065 ----- 0.802 0.572 1.779 0.104 RESID 36 (I): 7.587 ----- 0.165 -0.169 0.303 0.623 RESID 37 (D): 1.233 ----- -1.397 -1.144 0.092 -0.357 RESID 38 (N): 1.536 ----- -1.454 0.518 -0.064 -0.126 RESID 39 (T): -3.431 ----- 0.311 -1.405 0.165 -0.242 RESID 40 (G): 6.634 ----- 0.494 1.450 ----- 0.859 RESID 41 (T): 5.327 ----- -0.608 0.802 1.387 -0.292 RESID 42 (W): -2.984 ----- -0.751 -1.995 0.852 -0.564 RESID 43 (G): -3.611 ----- 0.369 -0.050 ----- 1.355 RESID 44 (I): -0.227 ----- -1.485 -1.171 0.616 1.280 RESID 45 (R): 0.746 ----- 0.485 -1.423 -0.978 -0.169 RESID 46 (A): -7.295 ----- 0.599 -1.520 -0.087 0.017 RESID 47 (G): -1.888 ----- -0.396 0.038 ----- -1.485 RESID 48 (Q): 0.073 ----- -0.341 0.336 0.247 0.809 RESID 49 (Q): 0.776 ----- -1.328 -1.742 0.308 0.540 RESID 50 (F): 4.575 ----- -0.050 -1.266 -1.558 -0.419 RESID 51 (E): 0.519 ----- 1.269 0.290 -0.870 -0.240 RESID 52 (Q): -3.752 ----- 1.091 -0.072 -1.613 -0.406 RESID 53 (G): 3.401 ----- -3.492 1.889 ----- -0.989 RESID 54 (R): -2.969 ----- -1.296 -0.933 -0.885 -0.698 RESID 55 (Y): 1.245 ----- 1.147 0.209 -0.517 0.323 RESID 56 (Y): 0.370 ----- 0.049 -1.817 -1.606 -0.319 RESID 57 (A): 0.131 ----- -0.794 -1.058 -0.381 0.165 RESID 58 (T): 3.904 ----- -0.173 1.418 0.824 0.322 RESID 59 (Y): 0.575 ----- -1.751 -0.104 4.013 1.221 RESID 60 (E): 1.372 ----- -2.307 -2.002 1.036 -0.671 RESID 61 (N): 1.989 ----- -0.239 -0.143 ----- -0.423 RESID 62 (I): ----- ----- 0.043 -0.336 2.057 ----- RESID 63 (S): -2.224 ----- -1.024 -0.070 1.761 -0.571 RESID 64 (D): -0.698 ----- 0.056 -1.901 1.220 0.233 RESID 65 (T): 1.925 ----- 1.244 0.016 -1.827 0.518 RESID 66 (S): -0.948 ----- ----- -0.405 0.077 -0.290 RESID 67 (S): ----- ----- -0.366 -1.032 ----- ----- RESID 68 (G): -0.322 ----- 0.903 1.011 ----- 0.314 RESID 69 (N): -0.891 ----- -0.750 -1.207 0.234 0.272 RESID 73 (Q): ----- ----- -1.744 -1.572 ----- ----- RESID 74 (Q): 5.050 ----- -0.367 -1.644 0.966 0.491 RESID 75 (N): -4.358 ----- 0.273 -2.527 -1.437 -0.142 RESID 76 (L): -3.403 ----- -0.092 -0.329 0.261 0.320 RESID 77 (L): -1.138 ----- -0.069 -1.240 -1.017 1.209 RESID 78 (G): -2.615 ----- -0.905 0.134 ----- 0.127 RESID 79 (S): -4.053 ----- -1.287 1.195 0.477 0.026 RESID 80 (Y): -6.065 ----- 0.569 -0.151 1.071 -1.183 RESID 81 (D): -3.109 ----- 0.135 0.499 1.031 -0.470 RESID 82 (A): 0.984 ----- 0.653 -0.979 0.869 0.793 RESID 83 (F): -5.944 ----- 2.379 -2.892 0.839 -0.330 RESID 84 (L): 1.758 ----- -0.971 -0.808 -0.920 1.147 RESID 85 (P): ----- ----- -0.195 -0.152 0.497 ----- RESID 86 (I): -4.775 ----- 0.930 -1.549 -0.557 -0.067 RESID 87 (G): -2.701 ----- 0.582 -0.173 ----- -0.071 RESID 88 (D): 1.180 ----- 0.248 -0.857 -1.685 -0.112 RESID 89 (N): -1.244 ----- 1.389 0.181 -0.462 0.016 RESID 90 (N): -0.695 ----- 0.690 1.414 -1.475 0.302 RESID 91 (T): 5.370 ----- 0.557 0.746 -3.039 -0.216 RESID 92 (K): -2.215 ----- -0.888 -0.830 1.457 0.612 RESID 93 (L): -5.050 ----- 0.171 -1.796 1.863 0.465 RESID 94 (F): -2.403 ----- -2.189 0.733 1.798 1.070 RESID 95 (G): -0.983 ----- -0.832 -1.224 ----- 0.031 RESID 96 (G): 0.494 ----- -0.252 0.977 ----- 0.529 RESID 97 (A): -4.506 ----- 1.410 -0.787 1.012 -0.378 RESID 98 (T): 3.937 ----- -0.448 0.109 1.103 0.283 RESID 99 (L): 1.925 ----- 0.355 -1.588 1.073 0.444 RESID 100 (G): -3.245 ----- -2.135 2.425 ----- 0.824 RESID 101 (L): 4.333 ----- -0.172 -1.853 -0.418 0.290 RESID 102 (V): 1.556 ----- -0.434 -0.309 0.633 0.057 RESID 103 (K): 3.403 ----- 0.619 -0.370 -0.423 0.784 RESID 104 (L): 4.175 ----- -0.407 -0.505 2.916 0.161 RESID 105 (E): ----- ----- -0.068 -0.775 -0.270 ----- RESID 106 (Q): 2.745 ----- 0.854 -0.219 -1.305 -0.019 RESID 107 (D): 5.029 ----- 0.198 0.395 -1.196 -0.091 RESID 108 (G): 0.240 ----- -0.899 0.182 ----- -0.295 RESID 109 (K): 3.105 ----- 1.060 -0.298 0.185 -0.183 RESID 110 (G): 2.367 ----- 0.279 0.458 ----- 0.433 RESID 111 (F): -0.156 ----- 0.255 1.052 -0.863 0.152 RESID 112 (K): -0.111 ----- -0.122 0.123 -2.373 -0.369 RESID 113 (R): 1.838 ----- -0.296 -1.336 -0.039 -0.256 RESID 114 (D): 1.154 ----- 0.991 -0.956 0.253 -0.046 RESID 115 (S): -3.493 ----- 0.802 -0.305 -1.234 0.021 RESID 116 (D): 1.315 ----- 0.715 -1.315 2.123 -0.224 RESID 117 (V): -1.415 ----- 0.793 -1.306 -0.726 0.100 RESID 118 (G): -0.400 ----- -0.449 -2.086 ----- 0.856 RESID 119 (Y): -7.651 ----- 1.536 -1.075 1.016 -0.134 RESID 120 (A): -7.509 ----- 0.204 -0.052 0.900 0.968 RESID 121 (A): -5.036 ----- -0.013 -1.353 0.436 0.535 RESID 122 (G): -2.142 ----- -1.014 0.053 ----- 0.314 RESID 123 (L): -0.476 ----- 0.019 -1.041 1.486 -0.615 RESID 124 (Q): -3.910 ----- -0.263 -1.142 -6.253 -0.057 RESID 125 (A): -1.722 ----- 0.338 -1.703 0.531 -0.068 RESID 126 (G): -3.368 ----- -0.987 1.585 ----- 0.391 RESID 127 (I): 3.621 ----- -1.625 -1.816 0.928 0.011 RESID 128 (L): 0.764 ----- -1.879 -0.051 3.072 0.784 RESID 129 (Q): 0.775 ----- 0.269 -1.777 1.000 0.444 RESID 130 (E): 3.285 ----- 1.481 0.689 -4.106 -0.278 RESID 131 (L): -0.030 ----- -0.373 -0.344 -0.452 0.295 RESID 132 (S): 0.361 ----- 0.528 -1.710 1.380 0.598 RESID 133 (K): ----- ----- 0.743 1.889 -0.127 ----- RESID 134 (N): -5.731 ----- 0.481 -0.167 -0.575 -0.357 RESID 135 (A): 2.199 ----- 1.266 0.110 0.469 -0.382 RESID 136 (S): 2.334 ----- -0.405 -0.986 -0.956 0.449 RESID 137 (I): -6.675 ----- -1.266 -2.238 1.136 -0.417 RESID 138 (E): -3.520 ----- -1.626 -1.484 1.796 0.635 RESID 139 (G): -2.914 ----- -0.481 -0.524 ----- 0.373 RESID 140 (G): -0.600 ----- -1.811 0.402 ----- -0.250 RESID 141 (Y): -0.418 ----- -0.636 -1.788 -0.543 0.142 RESID 142 (R): 4.152 ----- -0.428 -1.154 -0.056 -1.181 RESID 143 (Y): 1.940 ----- -0.329 -0.307 0.862 -0.314 RESID 144 (L): 3.841 ----- 0.676 -0.769 -0.172 0.388 RESID 145 (R): 4.431 ----- -0.653 -0.973 -0.896 0.424 RESID 146 (T): ----- ----- -0.422 -0.222 -0.529 ----- RESID 147 (N): -0.528 ----- 0.603 -1.871 0.600 -0.391 RESID 148 (A): -3.047 ----- -0.758 0.698 0.720 0.020 RESID 149 (S): -2.996 ----- 0.189 -2.219 1.129 -0.277 RESID 150 (T): 2.458 ----- -0.448 -1.170 -1.186 -0.077 RESID 151 (E): 2.723 ----- 0.954 -0.245 -1.653 -0.067 RESID 152 (M): -1.343 ----- 1.234 -0.494 0.329 -0.222 RESID 153 (T): -0.501 ----- -0.404 -0.439 -0.017 -0.160 RESID 156 (G): ----- ----- 0.077 0.230 ----- ----- RESID 157 (G): -0.032 ----- -0.115 0.427 ----- 0.056 RESID 158 (N): -3.238 ----- -0.192 -0.161 -0.837 -0.532 RESID 159 (K): 1.495 ----- 0.594 0.398 -0.258 -0.260 RESID 160 (L): 5.119 ----- 0.558 -0.205 -1.729 0.163 RESID 161 (G): 1.791 ----- 1.094 -0.408 ----- 0.348 RESID 162 (S): 0.321 ----- -0.312 0.237 -1.254 -0.230 RESID 163 (L): 0.704 ----- 0.233 -1.281 1.056 -0.285 RESID 164 (D): 3.748 ----- -0.915 -1.407 -0.841 0.047 RESID 167 (S): ----- ----- -0.766 -0.533 ----- ----- RESID 168 (S): 1.065 ----- 1.066 -0.937 0.714 0.880 RESID 169 (S): ----- ----- -1.858 -0.485 0.756 ----- RESID 170 (Q): -0.857 ----- 1.063 -1.282 -1.410 -0.088 RESID 171 (F): 2.227 ----- 0.442 0.387 0.554 -0.739 RESID 172 (Y): -4.349 ----- -1.982 1.783 2.184 -0.169 RESID 173 (L): -0.951 ----- 0.738 -0.770 0.287 0.087 RESID 174 (G): -0.461 ----- -1.707 -1.180 ----- -0.128 RESID 175 (A): -0.248 ----- -0.502 -0.095 -1.023 0.356 RESID 176 (N): 0.998 ----- 0.381 -1.979 -0.423 0.183 RESID 177 (Y): -4.381 ----- -0.342 -0.076 1.717 0.463 RESID 178 (K): 1.002 ----- -0.318 -0.801 0.675 0.817 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 153 Average Difference: 0.172 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 164 Average Difference: 0.099 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 165 Average Difference: 0.496 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 137 Average Difference: 0.014 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 153 Average Difference: -0.046 +/- 0.523 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.750 -1.983 RESID 3 (D): C 175.809 175.809 175.020 0.789 RESID 3 (D): CA 53.303 53.303 53.694 -0.391 RESID 3 (D): CB 42.915 42.915 44.416 -1.501 RESID 3 (D): H 8.443 8.443 8.927 -0.484 RESID 4 (N): N 123.667 123.667 120.099 3.568 RESID 4 (N): C 174.736 174.736 174.582 0.154 RESID 4 (N): CA 52.911 52.911 52.890 0.021 RESID 4 (N): CB 39.160 39.160 40.336 -1.176 RESID 4 (N): H 8.923 8.923 8.978 -0.055 RESID 5 (F): N 118.447 118.447 120.894 -2.447 RESID 5 (F): C 172.331 172.331 173.317 -0.986 RESID 5 (F): CA 56.052 56.052 55.252 0.800 RESID 5 (F): CB 42.863 42.863 42.934 -0.071 RESID 5 (F): H 8.910 8.910 9.167 -0.257 RESID 6 (V): N 116.195 116.195 120.769 -4.574 RESID 6 (V): C 174.144 174.144 174.450 -0.306 RESID 6 (V): CA 58.529 58.529 60.667 -2.138 RESID 6 (V): CB 35.818 35.818 35.325 0.493 RESID 6 (V): H 8.903 8.903 8.984 -0.081 RESID 7 (G): N 110.150 110.150 115.851 -5.701 RESID 7 (G): C 170.825 170.825 171.749 -0.924 RESID 7 (G): CA 46.218 46.218 45.318 0.900 RESID 7 (G): H 8.670 8.670 9.020 -0.350 RESID 8 (L): N 120.059 120.059 119.674 0.385 RESID 8 (L): C 175.596 175.596 175.471 0.125 RESID 8 (L): CA 52.933 52.933 53.907 -0.974 RESID 8 (L): CB 47.663 47.663 47.264 0.399 RESID 8 (L): H 8.562 8.562 7.873 0.689 RESID 9 (T): N 112.180 112.180 110.978 1.202 RESID 9 (T): C 172.942 172.942 172.775 0.167 RESID 9 (T): CA 59.539 59.539 61.549 -2.010 RESID 9 (T): CB 70.735 70.735 71.193 -0.458 RESID 9 (T): H 9.114 9.114 7.997 1.117 RESID 10 (W): N 121.476 121.476 125.426 -3.950 RESID 10 (W): C 174.622 174.622 174.695 -0.073 RESID 10 (W): CA 56.418 56.418 56.198 0.220 RESID 10 (W): CB 31.877 31.877 33.324 -1.447 RESID 10 (W): H 9.022 9.022 8.481 0.541 RESID 11 (G): N 112.750 112.750 113.583 -0.833 RESID 11 (G): C 171.655 171.655 172.780 -1.125 RESID 11 (G): CA 44.940 44.940 43.882 1.058 RESID 11 (G): H 7.798 7.798 8.350 -0.552 RESID 12 (E): N 117.292 117.292 125.012 -7.720 RESID 12 (E): C 175.810 175.810 175.539 0.271 RESID 12 (E): CA 53.743 53.743 56.628 -2.885 RESID 12 (E): CB 31.361 31.361 30.317 1.044 RESID 12 (E): H 8.223 8.223 8.963 -0.740 RESID 13 (T): N 123.477 123.477 120.887 2.590 RESID 13 (T): C 174.233 174.233 174.109 0.124 RESID 13 (T): CA 61.872 61.872 62.116 -0.244 RESID 13 (T): CB 69.374 69.374 69.741 -0.367 RESID 13 (T): H 8.722 8.722 8.200 0.522 RESID 14 (S): N 122.220 122.220 122.040 0.180 RESID 14 (S): C 173.577 173.577 173.726 -0.149 RESID 14 (S): CA 56.934 56.934 58.424 -1.490 RESID 14 (S): CB 64.249 64.249 64.798 -0.549 RESID 14 (S): H 9.225 9.225 8.642 0.583 RESID 15 (N): N 125.159 125.159 122.327 2.832 RESID 15 (N): C 174.673 174.673 175.265 -0.592 RESID 15 (N): CA 51.888 51.888 53.517 -1.629 RESID 15 (N): CB 39.777 39.777 39.269 0.508 RESID 15 (N): H 8.745 8.745 8.592 0.153 RESID 16 (N): N 120.330 120.330 119.759 0.571 RESID 16 (N): C 175.886 175.886 174.556 1.330 RESID 16 (N): CA 52.780 52.780 53.503 -0.723 RESID 16 (N): CB 38.595 38.595 39.011 -0.416 RESID 16 (N): H 8.494 8.494 8.262 0.232 RESID 21 (K): C 176.705 176.705 175.221 1.484 RESID 21 (K): CA 56.683 56.683 56.485 0.198 RESID 22 (S): N 115.966 115.966 120.640 -4.674 RESID 22 (S): C 174.564 174.564 174.168 0.396 RESID 22 (S): CA 58.149 58.149 58.239 -0.090 RESID 22 (S): CB 63.308 63.308 63.367 -0.060 RESID 22 (S): H 8.053 8.053 8.443 -0.390 RESID 23 (L): N 123.751 123.751 124.891 -1.140 RESID 23 (L): C 176.968 176.968 175.792 1.176 RESID 23 (L): CA 55.269 55.269 53.250 2.019 RESID 23 (L): CB 42.334 42.334 42.721 -0.387 RESID 23 (L): H 8.006 8.006 8.428 -0.422 RESID 24 (N): N 118.937 118.937 119.617 -0.680 RESID 24 (N): C 175.119 175.119 174.938 0.181 RESID 24 (N): CA 52.993 52.993 52.567 0.426 RESID 24 (N): CB 38.255 38.255 39.599 -1.344 RESID 24 (N): H 8.136 8.136 8.384 -0.248 RESID 25 (R): N 121.500 121.500 121.533 -0.033 RESID 25 (R): C 175.849 175.849 175.262 0.587 RESID 25 (R): CA 56.368 56.368 55.460 0.908 RESID 25 (R): CB 30.366 30.366 31.618 -1.252 RESID 25 (R): H 8.097 8.097 8.548 -0.451 RESID 26 (N): N 119.196 119.196 116.834 2.362 RESID 26 (N): C 175.122 175.122 173.919 1.203 RESID 26 (N): CA 53.061 53.061 53.809 -0.748 RESID 26 (N): CB 38.291 38.291 38.327 -0.036 RESID 26 (N): H 8.278 8.278 8.723 -0.445 RESID 27 (L): N 122.352 122.352 120.237 2.115 RESID 27 (L): C 176.903 176.903 175.714 1.189 RESID 27 (L): CA 55.326 55.326 55.648 -0.322 RESID 27 (L): CB 42.186 42.186 42.901 -0.715 RESID 27 (L): H 7.992 7.992 7.867 0.125 RESID 28 (N): N 118.444 118.444 120.133 -1.689 RESID 28 (N): C 174.754 174.754 174.751 0.003 RESID 28 (N): CA 52.960 52.960 52.806 0.154 RESID 28 (N): CB 38.419 38.419 38.997 -0.578 RESID 28 (N): H 8.216 8.216 8.233 -0.017 RESID 29 (S): N 116.471 116.471 121.414 -4.943 RESID 29 (S): C 172.778 172.778 173.319 -0.541 RESID 29 (S): CA 55.982 55.982 55.821 0.161 RESID 29 (S): CB 63.179 63.179 63.248 -0.069 RESID 29 (S): H 7.833 7.833 8.498 -0.665 RESID 30 (P): C 176.535 176.535 175.781 0.754 RESID 30 (P): CA 63.458 63.458 62.903 0.555 RESID 30 (P): CB 31.672 31.672 31.114 0.558 RESID 31 (N): N 118.189 118.189 122.240 -4.051 RESID 31 (N): C 175.075 175.075 174.765 0.310 RESID 31 (N): CA 53.051 53.051 52.649 0.402 RESID 31 (N): CB 38.277 38.277 40.437 -2.160 RESID 31 (N): H 8.231 8.231 8.110 0.121 RESID 32 (L): N 122.838 122.838 124.730 -1.892 RESID 32 (L): C 176.800 176.800 176.428 0.372 RESID 32 (L): CA 55.107 55.107 55.557 -0.450 RESID 32 (L): CB 42.291 42.291 40.482 1.809 RESID 32 (L): H 8.011 8.011 8.819 -0.808 RESID 33 (D): N 120.740 120.740 119.949 0.791 RESID 33 (D): C 175.863 175.863 176.574 -0.711 RESID 33 (D): CA 54.331 54.331 54.096 0.235 RESID 33 (D): CB 40.758 40.758 42.060 -1.302 RESID 33 (D): H 8.151 8.151 8.408 -0.257 RESID 34 (K): N 120.746 120.746 120.190 0.556 RESID 34 (K): C 175.912 175.912 175.121 0.791 RESID 34 (K): CA 55.865 55.865 56.014 -0.148 RESID 34 (K): CB 32.738 32.738 34.966 -2.228 RESID 34 (K): H 7.933 7.933 8.023 -0.090 RESID 35 (V): N 121.590 121.590 122.621 -1.031 RESID 35 (V): C 175.691 175.691 176.895 -1.204 RESID 35 (V): CA 62.186 62.186 62.572 -0.386 RESID 35 (V): CB 32.591 32.591 32.730 -0.140 RESID 35 (V): H 7.995 7.995 8.081 -0.086 RESID 36 (I): N 124.025 124.025 117.353 6.672 RESID 36 (I): C 175.266 175.266 175.944 -0.678 RESID 36 (I): CA 60.495 60.495 63.625 -3.130 RESID 36 (I): CB 38.489 38.489 37.717 0.772 RESID 36 (I): H 8.034 8.034 8.196 -0.162 RESID 37 (D): N 125.860 125.860 118.154 7.706 RESID 37 (D): C 175.014 175.014 174.623 0.391 RESID 37 (D): CA 53.719 53.719 53.898 -0.179 RESID 37 (D): CB 41.755 41.755 42.975 -1.220 RESID 37 (D): H 8.190 8.190 8.391 -0.201 RESID 38 (N): N 120.770 120.770 119.046 1.724 RESID 38 (N): C 174.821 174.821 174.314 0.507 RESID 38 (N): CA 53.157 53.157 53.663 -0.506 RESID 38 (N): CB 38.663 38.663 40.998 -2.335 RESID 38 (N): H 8.334 8.334 8.700 -0.366 RESID 39 (T): N 115.976 115.976 111.623 4.353 RESID 39 (T): C 175.226 175.226 173.353 1.873 RESID 39 (T): CA 62.215 62.215 61.083 1.132 RESID 39 (T): CB 69.618 69.618 71.371 -1.753 RESID 39 (T): H 8.508 8.508 7.808 0.700 RESID 40 (G): N 115.818 115.818 109.579 6.239 RESID 40 (G): C 172.862 172.862 172.597 0.265 RESID 40 (G): CA 46.168 46.168 45.371 0.797 RESID 40 (G): H 8.819 8.819 8.041 0.778 RESID 41 (T): N 119.787 119.787 113.260 6.527 RESID 41 (T): C 172.914 172.914 173.113 -0.199 RESID 41 (T): CA 61.321 61.321 60.363 0.958 RESID 41 (T): CB 71.499 71.499 71.235 0.264 RESID 41 (T): H 8.117 8.117 8.303 -0.186 RESID 42 (W): N 128.090 128.090 127.357 0.733 RESID 42 (W): C 174.627 174.627 174.420 0.207 RESID 42 (W): CA 55.122 55.122 56.802 -1.680 RESID 42 (W): CB 31.905 31.905 32.994 -1.089 RESID 42 (W): H 8.178 8.178 8.078 0.100 RESID 43 (G): N 109.883 109.883 111.422 -1.539 RESID 43 (G): C 172.317 172.317 171.651 0.666 RESID 43 (G): CA 44.176 44.176 45.004 -0.828 RESID 43 (G): H 8.892 8.892 7.311 1.581 RESID 44 (I): N 118.005 118.005 119.534 -1.529 RESID 44 (I): C 173.071 173.071 174.376 -1.305 RESID 44 (I): CA 58.606 58.606 60.259 -1.653 RESID 44 (I): CB 42.130 42.130 41.931 0.199 RESID 44 (I): H 8.879 8.879 7.661 1.218 RESID 45 (R): N 120.855 120.855 121.520 -0.665 RESID 45 (R): C 174.942 174.942 174.216 0.726 RESID 45 (R): CA 52.889 52.889 53.852 -0.964 RESID 45 (R): CB 33.952 33.952 35.069 -1.117 RESID 45 (R): H 8.708 8.708 9.073 -0.365 RESID 46 (A): N 119.127 119.127 125.695 -6.568 RESID 46 (A): C 175.693 175.693 174.735 0.958 RESID 46 (A): CA 50.620 50.620 52.162 -1.542 RESID 46 (A): CB 21.782 21.782 21.437 0.345 RESID 46 (A): H 8.419 8.419 8.232 0.187 RESID 47 (G): N 107.350 107.350 108.840 -1.490 RESID 47 (G): C 171.353 171.353 171.143 0.210 RESID 47 (G): CA 45.630 45.630 44.547 1.083 RESID 47 (G): H 7.819 7.819 7.915 -0.096 RESID 48 (Q): N 118.061 118.061 118.791 -0.730 RESID 48 (Q): C 173.671 173.671 174.867 -1.196 RESID 48 (Q): CA 54.365 54.365 55.180 -0.815 RESID 48 (Q): CB 32.912 32.912 32.224 0.688 RESID 48 (Q): H 8.483 8.483 8.545 -0.062 RESID 49 (Q): N 122.691 122.691 126.484 -3.793 RESID 49 (Q): C 173.291 173.291 174.746 -1.455 RESID 49 (Q): CA 54.593 54.593 55.147 -0.554 RESID 49 (Q): CB 30.750 30.750 30.736 0.014 RESID 49 (Q): H 9.319 9.319 9.644 -0.325 RESID 50 (F): N 126.379 126.379 124.529 1.850 RESID 50 (F): C 175.918 175.918 176.189 -0.271 RESID 50 (F): CA 55.013 55.013 55.298 -0.285 RESID 50 (F): CB 39.974 39.974 40.235 -0.261 RESID 50 (F): H 8.781 8.781 8.540 0.241 RESID 51 (E): N 121.087 121.087 119.852 1.235 RESID 51 (E): C 178.452 178.452 177.335 1.117 RESID 51 (E): CA 60.435 60.435 58.895 1.540 RESID 51 (E): CB 28.686 28.686 29.204 -0.518 RESID 51 (E): H 8.975 8.975 9.162 -0.187 RESID 52 (Q): N 111.198 111.198 117.113 -5.915 RESID 52 (Q): C 176.031 176.031 174.783 1.248 RESID 52 (Q): CA 55.836 55.836 55.168 0.668 RESID 52 (Q): CB 28.617 28.617 29.170 -0.553 RESID 52 (Q): H 7.955 7.955 8.368 -0.413 RESID 53 (G): N 110.800 110.800 106.039 4.761 RESID 53 (G): C 169.076 169.076 170.665 -1.589 RESID 53 (G): CA 45.303 45.303 44.420 0.883 RESID 53 (G): H 6.696 6.696 7.608 -0.912 RESID 54 (R): N 111.857 111.857 120.067 -8.210 RESID 54 (R): C 172.397 172.397 173.510 -1.113 RESID 54 (R): CA 54.227 54.227 53.845 0.382 RESID 54 (R): CB 31.755 31.755 35.022 -3.267 RESID 54 (R): H 8.216 8.216 7.969 0.247 RESID 55 (Y): N 116.379 116.379 124.575 -8.196 RESID 55 (Y): C 175.461 175.461 174.485 0.976 RESID 55 (Y): CA 55.296 55.296 55.746 -0.450 RESID 55 (Y): CB 41.539 41.539 43.399 -1.860 RESID 55 (Y): H 8.477 8.477 9.372 -0.895 RESID 56 (Y): N 114.651 114.651 117.158 -2.507 RESID 56 (Y): C 173.431 173.431 172.482 0.949 RESID 56 (Y): CA 55.886 55.886 56.851 -0.965 RESID 56 (Y): CB 37.595 37.595 38.967 -1.372 RESID 56 (Y): H 8.221 8.221 7.247 0.974 RESID 57 (A): N 125.460 125.460 126.178 -0.718 RESID 57 (A): C 175.737 175.737 176.436 -0.699 RESID 57 (A): CA 49.148 49.148 49.988 -0.840 RESID 57 (A): CB 20.777 20.777 20.841 -0.064 RESID 57 (A): H 9.034 9.034 8.461 0.573 RESID 58 (T): N 116.923 116.923 120.344 -3.421 RESID 58 (T): C 173.462 173.462 173.380 0.082 RESID 58 (T): CA 61.458 61.458 61.189 0.269 RESID 58 (T): CB 71.683 71.683 70.515 1.168 RESID 58 (T): H 8.907 8.907 8.413 0.494 RESID 59 (Y): N 126.784 126.784 127.675 -0.891 RESID 59 (Y): C 173.954 173.954 175.124 -1.170 RESID 59 (Y): CA 55.682 55.682 57.765 -2.083 RESID 59 (Y): CB 41.320 41.320 39.305 2.015 RESID 59 (Y): H 8.974 8.974 8.243 0.731 RESID 60 (E): N 124.211 124.211 123.891 0.320 RESID 60 (E): C 173.989 173.989 175.367 -1.378 RESID 60 (E): CA 52.924 52.924 54.008 -1.083 RESID 60 (E): CB 33.742 33.742 33.902 -0.160 RESID 60 (E): H 8.049 8.049 8.197 -0.148 RESID 61 (N): N 118.358 118.358 116.333 2.025 RESID 61 (N): C 173.609 173.609 173.929 -0.320 RESID 61 (N): CA 52.281 52.281 52.694 -0.413 RESID 61 (N): H 8.155 8.155 8.340 -0.185 RESID 62 (I): C 174.902 174.902 175.948 -1.046 RESID 62 (I): CA 60.980 60.980 61.293 -0.313 RESID 62 (I): CB 40.772 40.772 37.739 3.033 RESID 63 (S): N 121.368 121.368 122.136 -0.768 RESID 63 (S): C 173.027 173.027 174.092 -1.065 RESID 63 (S): CA 57.295 57.295 59.450 -2.155 RESID 63 (S): CB 64.306 64.306 63.762 0.544 RESID 63 (S): H 8.339 8.339 8.735 -0.396 RESID 64 (D): N 124.300 124.300 120.633 3.667 RESID 64 (D): C 176.570 176.570 175.061 1.509 RESID 64 (D): CA 53.291 53.291 54.093 -0.802 RESID 64 (D): CB 42.484 42.484 42.476 0.008 RESID 64 (D): H 8.596 8.596 8.099 0.497 RESID 65 (T): N 116.756 116.756 115.745 1.011 RESID 65 (T): C 175.975 175.975 175.176 0.799 RESID 65 (T): CA 61.608 61.608 61.118 0.490 RESID 65 (T): CB 68.856 68.856 69.852 -0.996 RESID 65 (T): H 8.581 8.581 8.367 0.214 RESID 66 (S): N 119.276 119.276 122.866 -3.590 RESID 66 (S): CA 59.728 59.728 59.806 -0.078 RESID 66 (S): CB 63.514 63.514 63.237 0.277 RESID 66 (S): H 8.492 8.492 8.880 -0.388 RESID 67 (S): C 175.122 175.122 175.192 -0.070 RESID 67 (S): CA 58.554 58.554 59.390 -0.836 RESID 68 (G): N 110.266 110.266 110.152 0.114 RESID 68 (G): C 173.832 173.832 174.360 -0.528 RESID 68 (G): CA 45.207 45.207 45.726 -0.519 RESID 68 (G): H 8.184 8.184 7.890 0.294 RESID 69 (N): N 118.584 118.584 118.437 0.147 RESID 69 (N): C 174.239 174.239 175.180 -0.941 RESID 69 (N): CA 52.730 52.730 51.887 0.843 RESID 69 (N): CB 38.938 38.938 40.032 -1.094 RESID 69 (N): H 7.972 7.972 8.146 -0.174 RESID 73 (Q): C 173.610 173.610 174.609 -0.999 RESID 73 (Q): CA 53.449 53.449 54.722 -1.273 RESID 74 (Q): N 123.659 123.659 118.488 5.171 RESID 74 (Q): C 173.276 173.276 174.388 -1.112 RESID 74 (Q): CA 53.544 53.544 54.815 -1.271 RESID 74 (Q): CB 34.344 34.344 33.124 1.220 RESID 74 (Q): H 8.697 8.697 8.047 0.650 RESID 75 (N): N 118.720 118.720 122.146 -3.426 RESID 75 (N): C 173.733 173.733 173.892 -0.159 RESID 75 (N): CA 50.269 50.269 52.717 -2.448 RESID 75 (N): CB 40.070 40.070 40.243 -0.173 RESID 75 (N): H 8.295 8.295 8.510 -0.215 RESID 76 (L): N 124.353 124.353 126.744 -2.391 RESID 76 (L): C 174.267 174.267 174.150 0.117 RESID 76 (L): CA 53.916 53.916 54.168 -0.252 RESID 76 (L): CB 44.633 44.633 43.787 0.846 RESID 76 (L): H 8.847 8.847 8.813 0.034 RESID 77 (L): N 124.437 124.437 129.228 -4.791 RESID 77 (L): C 175.188 175.188 175.121 0.067 RESID 77 (L): CA 52.934 52.934 52.938 -0.004 RESID 77 (L): CB 45.115 45.115 45.344 -0.229 RESID 77 (L): H 9.222 9.222 7.844 1.378 RESID 78 (G): N 107.288 107.288 113.287 -5.999 RESID 78 (G): C 171.733 171.733 172.402 -0.669 RESID 78 (G): CA 44.160 44.160 44.051 0.109 RESID 78 (G): H 9.132 9.132 8.864 0.268 RESID 79 (S): N 117.437 117.437 119.815 -2.378 RESID 79 (S): C 171.279 171.279 171.967 -0.688 RESID 79 (S): CA 57.272 57.272 57.342 -0.070 RESID 79 (S): CB 65.596 65.596 66.118 -0.522 RESID 79 (S): H 8.210 8.210 7.223 0.987 RESID 80 (Y): N 122.901 122.901 126.198 -3.297 RESID 80 (Y): C 173.757 173.757 173.327 0.430 RESID 80 (Y): CA 56.243 56.243 56.819 -0.576 RESID 80 (Y): CB 42.570 42.570 41.480 1.091 RESID 80 (Y): H 8.092 8.092 8.160 -0.068 RESID 81 (D): N 122.808 122.808 127.204 -4.396 RESID 81 (D): C 173.607 173.607 173.758 -0.151 RESID 81 (D): CA 52.665 52.665 53.015 -0.350 RESID 81 (D): CB 45.787 45.787 46.079 -0.292 RESID 81 (D): H 8.268 8.268 8.455 -0.187 RESID 82 (A): N 121.201 121.201 122.100 -0.899 RESID 82 (A): C 177.094 177.094 176.086 1.008 RESID 82 (A): CA 49.745 49.745 50.558 -0.813 RESID 82 (A): CB 21.511 21.511 21.504 0.007 RESID 82 (A): H 8.931 8.931 8.883 0.048 RESID 83 (F): N 116.305 116.305 121.063 -4.758 RESID 83 (F): C 176.299 176.299 174.043 2.256 RESID 83 (F): CA 52.664 52.664 55.291 -2.627 RESID 83 (F): CB 42.121 42.121 39.723 2.398 RESID 83 (F): H 7.404 7.404 8.032 -0.628 RESID 84 (L): N 122.208 122.208 119.387 2.821 RESID 84 (L): C 173.599 173.599 174.452 -0.853 RESID 84 (L): CA 51.874 51.874 52.057 -0.183 RESID 84 (L): CB 45.366 45.366 46.479 -1.113 RESID 84 (L): H 9.049 9.049 7.549 1.500 RESID 85 (P): C 175.877 175.877 175.650 0.227 RESID 85 (P): CA 63.041 63.041 62.809 0.232 RESID 85 (P): CB 31.486 31.486 31.120 0.366 RESID 86 (I): N 119.588 119.588 127.513 -7.925 RESID 86 (I): C 175.749 175.749 175.684 0.065 RESID 86 (I): CA 59.267 59.267 59.609 -0.342 RESID 86 (I): CB 39.835 39.835 36.595 3.240 RESID 86 (I): H 8.205 8.205 7.873 0.332 RESID 87 (G): N 112.396 112.396 117.371 -4.975 RESID 87 (G): C 174.218 174.218 173.516 0.702 RESID 87 (G): CA 45.692 45.692 45.286 0.406 RESID 87 (G): H 8.364 8.364 8.643 -0.279 RESID 88 (D): N 122.109 122.109 122.418 -0.309 RESID 88 (D): C 175.839 175.839 175.744 0.095 RESID 88 (D): CA 53.535 53.535 54.566 -1.031 RESID 88 (D): CB 41.132 41.132 40.789 0.343 RESID 88 (D): H 8.249 8.249 8.282 -0.033 RESID 89 (N): N 116.308 116.308 115.999 0.309 RESID 89 (N): C 175.100 175.100 174.633 0.467 RESID 89 (N): CA 53.922 53.922 54.673 -0.751 RESID 89 (N): CB 38.183 38.183 37.788 0.395 RESID 89 (N): H 8.449 8.449 8.834 -0.385 RESID 90 (N): N 115.987 115.987 115.045 0.942 RESID 90 (N): C 173.909 173.909 174.566 -0.657 RESID 90 (N): CA 54.386 54.386 53.871 0.515 RESID 90 (N): CB 37.657 37.657 40.469 -2.812 RESID 90 (N): H 8.477 8.477 8.557 -0.080 RESID 91 (T): N 116.991 116.991 111.197 5.794 RESID 91 (T): C 173.763 173.763 172.648 1.115 RESID 91 (T): CA 62.170 62.170 60.874 1.296 RESID 91 (T): CB 68.706 68.706 71.364 -2.658 RESID 91 (T): H 7.600 7.600 7.496 0.104 RESID 92 (K): N 124.349 124.349 124.228 0.121 RESID 92 (K): C 175.815 175.815 176.540 -0.725 RESID 92 (K): CA 54.406 54.406 54.534 -0.128 RESID 92 (K): CB 34.498 34.498 33.339 1.159 RESID 92 (K): H 9.249 9.249 8.559 0.690 RESID 93 (L): N 123.462 123.462 128.578 -5.116 RESID 93 (L): C 176.260 176.260 174.936 1.324 RESID 93 (L): CA 53.829 53.829 55.308 -1.479 RESID 93 (L): CB 43.614 43.614 42.002 1.611 RESID 93 (L): H 8.650 8.650 8.183 0.467 RESID 94 (F): N 119.497 119.497 127.880 -8.383 RESID 94 (F): C 173.154 173.154 175.664 -2.510 RESID 94 (F): CA 55.136 55.136 55.564 -0.428 RESID 94 (F): CB 44.093 44.093 43.029 1.064 RESID 94 (F): H 8.485 8.485 7.964 0.521 RESID 95 (G): N 105.945 105.945 109.726 -3.781 RESID 95 (G): C 171.815 171.815 172.427 -0.612 RESID 95 (G): CA 44.382 44.382 45.188 -0.806 RESID 95 (G): H 8.256 8.256 8.655 -0.399 RESID 96 (G): N 110.432 110.432 109.501 0.931 RESID 96 (G): C 171.826 171.826 172.113 -0.287 RESID 96 (G): CA 46.886 46.886 46.119 0.767 RESID 96 (G): H 9.005 9.005 8.899 0.106 RESID 97 (A): N 117.509 117.509 121.943 -4.434 RESID 97 (A): C 176.928 176.928 176.237 0.691 RESID 97 (A): CA 49.401 49.401 50.028 -0.627 RESID 97 (A): CB 23.425 23.425 21.902 1.523 RESID 97 (A): H 8.039 8.039 8.361 -0.322 RESID 98 (T): N 118.891 118.891 109.864 9.027 RESID 98 (T): C 172.492 172.492 173.464 -0.972 RESID 98 (T): CA 61.730 61.730 60.964 0.766 RESID 98 (T): CB 73.046 73.046 72.048 0.998 RESID 98 (T): H 8.379 8.379 7.972 0.407 RESID 99 (L): N 124.958 124.958 121.228 3.730 RESID 99 (L): C 175.753 175.753 175.509 0.244 RESID 99 (L): CA 53.474 53.474 54.587 -1.113 RESID 99 (L): CB 47.243 47.243 46.467 0.776 RESID 99 (L): H 8.880 8.880 8.720 0.160 RESID 100 (G): N 106.645 106.645 110.955 -4.310 RESID 100 (G): C 169.886 169.886 171.568 -1.682 RESID 100 (G): CA 46.631 46.631 44.374 2.257 RESID 100 (G): H 8.635 8.635 9.064 -0.429 RESID 101 (L): N 121.823 121.823 127.245 -5.422 RESID 101 (L): C 174.876 174.876 174.760 0.116 RESID 101 (L): CA 53.071 53.071 54.372 -1.301 RESID 101 (L): CB 46.646 46.646 46.711 -0.065 RESID 101 (L): H 9.088 9.088 8.940 0.148 RESID 102 (V): N 118.857 118.857 121.758 -2.901 RESID 102 (V): C 174.015 174.015 174.412 -0.397 RESID 102 (V): CA 59.666 59.666 59.129 0.537 RESID 102 (V): CB 35.406 35.406 33.995 1.411 RESID 102 (V): H 8.291 8.291 7.994 0.297 RESID 103 (K): N 126.552 126.552 123.589 2.963 RESID 103 (K): C 174.712 174.712 174.484 0.228 RESID 103 (K): CA 54.433 54.433 55.062 -0.629 RESID 103 (K): CB 35.733 35.733 36.401 -0.668 RESID 103 (K): H 9.141 9.141 8.070 1.071 RESID 104 (L): N 129.605 129.605 125.223 4.382 RESID 104 (L): C 175.344 175.344 175.374 -0.030 RESID 104 (L): CA 53.492 53.492 54.417 -0.925 RESID 104 (L): CB 45.004 45.004 44.222 0.782 RESID 104 (L): H 8.921 8.921 8.672 0.249 RESID 105 (E): C 174.715 174.715 175.011 -0.296 RESID 105 (E): CA 54.626 54.626 55.536 -0.910 RESID 105 (E): CB 33.055 33.055 31.624 1.431 RESID 106 (Q): N 121.991 121.991 120.942 1.049 RESID 106 (Q): C 175.002 175.002 174.738 0.264 RESID 106 (Q): CA 54.679 54.679 55.375 -0.696 RESID 106 (Q): CB 30.252 30.252 30.843 -0.591 RESID 106 (Q): H 8.532 8.532 8.322 0.210 RESID 107 (D): N 123.884 123.884 120.666 3.218 RESID 107 (D): C 176.352 176.352 176.928 -0.576 RESID 107 (D): CA 54.108 54.108 53.865 0.243 RESID 107 (D): CB 41.448 41.448 42.289 -0.841 RESID 107 (D): H 8.414 8.414 8.349 0.065 RESID 108 (G): N 110.294 110.294 108.643 1.651 RESID 108 (G): C 174.111 174.111 173.280 0.831 RESID 108 (G): CA 44.992 44.992 44.784 0.208 RESID 108 (G): H 8.226 8.226 8.145 0.081 RESID 109 (K): N 121.045 121.045 121.170 -0.125 RESID 109 (K): C 176.988 176.988 176.678 0.310 RESID 109 (K): CA 56.243 56.243 56.882 -0.639 RESID 109 (K): CB 31.957 31.957 32.781 -0.824 RESID 109 (K): H 8.130 8.130 8.343 -0.213 RESID 110 (G): N 109.975 109.975 109.834 0.141 RESID 110 (G): C 173.856 173.856 172.837 1.019 RESID 110 (G): CA 44.969 44.969 44.398 0.571 RESID 110 (G): H 8.313 8.313 7.976 0.337 RESID 111 (F): N 119.873 119.873 121.701 -1.828 RESID 111 (F): C 175.195 175.195 175.490 -0.295 RESID 111 (F): CA 57.334 57.334 57.826 -0.492 RESID 111 (F): CB 39.311 39.311 39.990 -0.679 RESID 111 (F): H 7.848 7.848 8.611 -0.763 RESID 112 (K): N 122.900 122.900 124.767 -1.867 RESID 112 (K): C 175.898 175.898 175.985 -0.087 RESID 112 (K): CA 55.928 55.928 56.591 -0.663 RESID 112 (K): CB 32.741 32.741 33.236 -0.494 RESID 112 (K): H 8.073 8.073 8.770 -0.697 RESID 113 (R): N 123.302 123.302 121.078 2.224 RESID 113 (R): C 175.762 175.762 176.405 -0.643 RESID 113 (R): CA 55.877 55.877 56.456 -0.580 RESID 113 (R): CB 30.678 30.678 31.049 -0.371 RESID 113 (R): H 8.277 8.277 8.673 -0.396 RESID 114 (D): N 122.193 122.193 121.501 0.692 RESID 114 (D): C 175.875 175.875 175.255 0.620 RESID 114 (D): CA 54.219 54.219 55.240 -1.021 RESID 114 (D): CB 41.279 41.279 41.356 -0.077 RESID 114 (D): H 8.300 8.300 8.183 0.117 RESID 115 (S): N 114.844 114.844 113.891 0.953 RESID 115 (S): C 173.567 173.567 172.995 0.572 RESID 115 (S): CA 57.538 57.538 57.558 -0.020 RESID 115 (S): CB 64.306 64.306 65.318 -1.012 RESID 115 (S): H 8.071 8.071 8.138 -0.067 RESID 116 (D): N 122.371 122.371 121.956 0.415 RESID 116 (D): C 175.096 175.096 175.286 -0.190 RESID 116 (D): CA 53.960 53.960 54.316 -0.356 RESID 116 (D): CB 42.394 42.394 41.712 0.681 RESID 116 (D): H 8.400 8.400 8.665 -0.265 RESID 117 (V): N 120.462 120.462 119.091 1.371 RESID 117 (V): C 175.349 175.349 175.411 -0.062 RESID 117 (V): CA 60.785 60.785 60.633 0.152 RESID 117 (V): CB 33.507 33.507 32.653 0.854 RESID 117 (V): H 8.014 8.014 7.869 0.145 RESID 118 (G): N 112.807 112.807 113.775 -0.968 RESID 118 (G): C 172.079 172.079 172.427 -0.348 RESID 118 (G): CA 43.255 43.255 43.597 -0.342 RESID 118 (G): H 8.871 8.871 8.144 0.727 RESID 119 (Y): N 117.704 117.704 121.123 -3.419 RESID 119 (Y): C 175.024 175.024 174.260 0.764 RESID 119 (Y): CA 55.968 55.968 56.718 -0.750 RESID 119 (Y): CB 41.089 41.089 40.757 0.332 RESID 119 (Y): H 8.406 8.406 8.879 -0.473 RESID 120 (A): N 122.050 122.050 124.800 -2.750 RESID 120 (A): C 175.218 175.218 175.458 -0.240 RESID 120 (A): CA 49.661 49.661 49.917 -0.256 RESID 120 (A): CB 23.187 23.187 23.095 0.092 RESID 120 (A): H 8.605 8.605 9.131 -0.526 RESID 121 (A): N 119.839 119.839 123.416 -3.577 RESID 121 (A): C 175.881 175.881 175.682 0.199 RESID 121 (A): CA 50.340 50.340 52.512 -2.172 RESID 121 (A): CB 22.465 22.465 21.594 0.871 RESID 121 (A): H 8.476 8.476 8.055 0.421 RESID 122 (G): N 107.807 107.807 109.246 -1.439 RESID 122 (G): C 171.191 171.191 172.561 -1.370 RESID 122 (G): CA 46.065 46.065 45.638 0.427 RESID 122 (G): H 8.931 8.931 8.053 0.878 RESID 123 (L): N 118.400 118.400 119.350 -0.950 RESID 123 (L): C 174.684 174.684 174.498 0.186 RESID 123 (L): CA 53.227 53.227 53.710 -0.483 RESID 123 (L): CB 48.385 48.385 47.389 0.996 RESID 123 (L): H 8.351 8.351 8.890 -0.539 RESID 124 (Q): N 113.455 113.455 118.117 -4.662 RESID 124 (Q): C 173.895 173.895 173.423 0.472 RESID 124 (Q): CA 54.004 54.004 55.175 -1.171 RESID 124 (Q): CB 28.135 28.135 33.592 -5.457 RESID 124 (Q): H 8.159 8.159 8.387 -0.228 RESID 125 (A): N 118.711 118.711 124.304 -5.593 RESID 125 (A): C 174.962 174.962 174.988 -0.026 RESID 125 (A): CA 50.796 50.796 52.615 -1.819 RESID 125 (A): CB 22.006 22.006 21.642 0.364 RESID 125 (A): H 8.638 8.638 8.417 0.221 RESID 126 (G): N 103.783 103.783 108.501 -4.718 RESID 126 (G): C 170.390 170.390 172.328 -1.938 RESID 126 (G): CA 46.410 46.410 45.726 0.684 RESID 126 (G): H 7.103 7.103 8.306 -1.203 RESID 127 (I): N 118.306 118.306 116.250 2.056 RESID 127 (I): C 172.353 172.353 174.040 -1.687 RESID 127 (I): CA 58.593 58.593 60.946 -2.353 RESID 127 (I): CB 42.164 42.164 41.168 0.996 RESID 127 (I): H 8.564 8.564 8.144 0.420 RESID 128 (L): N 129.339 129.339 128.535 0.804 RESID 128 (L): C 173.613 173.613 176.364 -2.751 RESID 128 (L): CA 53.528 53.528 54.029 -0.501 RESID 128 (L): CB 46.804 46.804 43.188 3.616 RESID 128 (L): H 9.236 9.236 8.159 1.077 RESID 129 (Q): N 126.801 126.801 124.243 2.558 RESID 129 (Q): C 175.093 175.093 174.614 0.479 RESID 129 (Q): CA 53.194 53.194 54.509 -1.315 RESID 129 (Q): CB 30.947 30.947 31.219 -0.272 RESID 129 (Q): H 9.352 9.352 8.958 0.394 RESID 130 (E): N 126.822 126.822 120.404 6.418 RESID 130 (E): C 176.651 176.651 175.788 0.863 RESID 130 (E): CA 56.181 56.181 55.310 0.871 RESID 130 (E): CB 27.761 27.761 32.015 -4.254 RESID 130 (E): H 8.518 8.518 8.394 0.124 RESID 131 (L): N 126.031 126.031 126.034 -0.003 RESID 131 (L): C 176.044 176.044 176.087 -0.043 RESID 131 (L): CA 55.175 55.175 55.346 -0.172 RESID 131 (L): CB 43.855 43.855 44.821 -0.966 RESID 131 (L): H 8.708 8.708 8.599 0.109 RESID 132 (S): N 113.049 113.049 112.528 0.521 RESID 132 (S): C 174.092 174.092 173.189 0.903 RESID 132 (S): CA 55.993 55.993 57.417 -1.424 RESID 132 (S): CB 64.945 64.945 64.361 0.584 RESID 132 (S): H 8.282 8.282 7.591 0.691 RESID 133 (K): C 176.346 176.346 175.497 0.849 RESID 133 (K): CA 58.497 58.497 57.397 1.100 RESID 133 (K): CB 31.009 31.009 31.502 -0.492 RESID 134 (N): N 110.795 110.795 112.993 -2.198 RESID 134 (N): C 173.897 173.897 173.014 0.883 RESID 134 (N): CA 53.578 53.578 52.882 0.696 RESID 134 (N): CB 40.830 40.830 38.043 2.787 RESID 134 (N): H 7.761 7.761 7.919 -0.158 RESID 135 (A): N 122.181 122.181 120.147 2.034 RESID 135 (A): C 176.250 176.250 174.669 1.581 RESID 135 (A): CA 51.157 51.157 52.239 -1.082 RESID 135 (A): CB 22.133 22.133 20.979 1.154 RESID 135 (A): H 7.562 7.562 7.316 0.246 RESID 136 (S): N 114.617 114.617 116.670 -2.053 RESID 136 (S): C 172.507 172.507 172.845 -0.338 RESID 136 (S): CA 56.164 56.164 56.386 -0.222 RESID 136 (S): CB 66.255 66.255 66.875 -0.620 RESID 136 (S): H 8.717 8.717 8.420 0.297 RESID 137 (I): N 114.495 114.495 120.360 -5.865 RESID 137 (I): C 173.136 173.136 173.893 -0.757 RESID 137 (I): CA 58.420 58.420 60.677 -2.257 RESID 137 (I): CB 42.700 42.700 42.167 0.533 RESID 137 (I): H 8.592 8.592 9.131 -0.539 RESID 138 (E): N 122.016 122.016 126.279 -4.263 RESID 138 (E): C 173.792 173.792 175.027 -1.235 RESID 138 (E): CA 53.537 53.537 54.128 -0.591 RESID 138 (E): CB 35.118 35.118 33.516 1.602 RESID 138 (E): H 8.902 8.902 8.337 0.565 RESID 139 (G): N 107.847 107.847 112.167 -4.320 RESID 139 (G): C 171.817 171.817 172.599 -0.782 RESID 139 (G): CA 44.070 44.070 44.689 -0.619 RESID 139 (G): H 8.485 8.485 8.038 0.447 RESID 140 (G): N 108.290 108.290 111.435 -3.145 RESID 140 (G): C 169.172 169.172 171.677 -2.505 RESID 140 (G): CA 45.714 45.714 45.369 0.345 RESID 140 (G): H 7.841 7.841 8.656 -0.815 RESID 141 (Y): N 119.674 119.674 117.242 2.432 RESID 141 (Y): C 173.643 173.643 174.221 -0.578 RESID 141 (Y): CA 55.179 55.179 56.332 -1.153 RESID 141 (Y): CB 43.144 43.144 42.858 0.286 RESID 141 (Y): H 8.726 8.726 8.221 0.505 RESID 142 (R): N 125.021 125.021 117.448 7.573 RESID 142 (R): C 173.533 173.533 174.038 -0.505 RESID 142 (R): CA 53.813 53.813 54.929 -1.116 RESID 142 (R): CB 33.239 33.239 34.320 -1.081 RESID 142 (R): H 8.502 8.502 8.876 -0.374 RESID 143 (Y): N 128.805 128.805 122.207 6.598 RESID 143 (Y): C 173.475 173.475 173.959 -0.484 RESID 143 (Y): CA 56.428 56.428 57.426 -0.998 RESID 143 (Y): CB 41.642 41.642 41.227 0.415 RESID 143 (Y): H 8.978 8.978 9.023 -0.045 RESID 144 (L): N 125.513 125.513 119.950 5.563 RESID 144 (L): C 175.370 175.370 174.597 0.773 RESID 144 (L): CA 52.893 52.893 54.047 -1.154 RESID 144 (L): CB 45.924 45.924 46.102 -0.178 RESID 144 (L): H 8.117 8.117 8.260 -0.143 RESID 145 (R): N 122.193 122.193 118.790 3.403 RESID 145 (R): C 175.452 175.452 175.397 0.055 RESID 145 (R): CA 54.077 54.077 54.766 -0.688 RESID 145 (R): CB 31.377 31.377 33.089 -1.712 RESID 145 (R): H 8.810 8.810 8.024 0.786 RESID 146 (T): C 172.708 172.708 173.832 -1.124 RESID 146 (T): CA 59.117 59.117 61.288 -2.171 RESID 146 (T): CB 70.345 70.345 70.076 0.269 RESID 147 (N): N 120.236 120.236 124.727 -4.491 RESID 147 (N): C 175.341 175.341 174.904 0.437 RESID 147 (N): CA 51.880 51.880 53.212 -1.332 RESID 147 (N): CB 38.462 38.462 41.890 -3.428 RESID 147 (N): H 8.259 8.259 9.109 -0.850 RESID 148 (A): N 124.724 124.724 127.917 -3.193 RESID 148 (A): C 176.378 176.378 177.799 -1.421 RESID 148 (A): CA 52.179 52.179 54.160 -1.981 RESID 148 (A): CB 18.626 18.626 18.716 -0.090 RESID 148 (A): H 8.256 8.256 8.724 -0.468 RESID 149 (S): N 115.670 115.670 112.613 3.057 RESID 149 (S): C 174.123 174.123 174.179 -0.056 RESID 149 (S): CA 57.281 57.281 58.567 -1.286 RESID 149 (S): CB 64.685 64.685 64.002 0.683 RESID 149 (S): H 8.372 8.372 7.963 0.409 RESID 150 (T): N 115.292 115.292 112.887 2.405 RESID 150 (T): C 173.858 173.858 174.773 -0.915 RESID 150 (T): CA 61.189 61.189 62.753 -1.564 RESID 150 (T): CB 69.105 69.105 68.831 0.274 RESID 150 (T): H 8.228 8.228 8.083 0.145 RESID 151 (E): N 123.244 123.244 122.819 0.425 RESID 151 (E): C 176.121 176.121 175.471 0.650 RESID 151 (E): CA 56.002 56.002 55.583 0.419 RESID 151 (E): CB 29.931 29.931 29.784 0.147 RESID 151 (E): H 8.186 8.186 8.254 -0.068 RESID 152 (M): N 121.600 121.600 123.035 -1.435 RESID 152 (M): C 175.810 175.810 176.450 -0.640 RESID 152 (M): CA 55.254 55.254 54.635 0.619 RESID 152 (M): CB 33.247 33.247 34.068 -0.821 RESID 152 (M): H 8.248 8.248 8.226 0.022 RESID 153 (T): N 117.486 117.486 117.229 0.257 RESID 153 (T): C 172.907 172.907 173.161 -0.254 RESID 153 (T): CA 59.365 59.365 59.330 0.035 RESID 153 (T): CB 69.366 69.366 68.990 0.376 RESID 153 (T): H 8.113 8.113 8.275 -0.162 RESID 156 (G): C 174.620 174.620 173.951 0.669 RESID 156 (G): CA 45.280 45.280 45.494 -0.214 RESID 157 (G): N 109.059 109.059 108.570 0.489 RESID 157 (G): C 173.801 173.801 174.194 -0.393 RESID 157 (G): CA 44.929 44.929 44.945 -0.016 RESID 157 (G): H 8.175 8.175 8.359 -0.184 RESID 158 (N): N 118.630 118.630 116.850 1.780 RESID 158 (N): C 175.025 175.025 174.446 0.579 RESID 158 (N): CA 52.791 52.791 53.197 -0.406 RESID 158 (N): CB 38.532 38.532 39.910 -1.378 RESID 158 (N): H 8.114 8.114 8.221 -0.107 RESID 159 (K): N 121.755 121.755 121.428 0.327 RESID 159 (K): C 176.361 176.361 175.533 0.828 RESID 159 (K): CA 56.472 56.472 55.623 0.848 RESID 159 (K): CB 32.403 32.403 33.440 -1.037 RESID 159 (K): H 8.169 8.169 7.879 0.290 RESID 160 (L): N 123.084 123.084 121.150 1.934 RESID 160 (L): C 177.408 177.408 176.662 0.746 RESID 160 (L): CA 55.162 55.162 55.418 -0.256 RESID 160 (L): CB 42.690 42.690 42.538 0.152 RESID 160 (L): H 8.173 8.173 8.387 -0.214 RESID 161 (G): N 109.180 109.180 108.785 0.395 RESID 161 (G): C 173.574 173.574 173.340 0.234 RESID 161 (G): CA 44.877 44.877 44.690 0.187 RESID 161 (G): H 8.117 8.117 8.121 -0.005 RESID 162 (S): N 115.719 115.719 115.367 0.352 RESID 162 (S): C 173.715 173.715 174.877 -1.162 RESID 162 (S): CA 57.965 57.965 58.400 -0.435 RESID 162 (S): CB 63.856 63.856 63.811 0.045 RESID 162 (S): H 8.064 8.064 8.258 -0.194 RESID 163 (L): N 123.433 123.433 126.498 -3.065 RESID 163 (L): C 175.609 175.609 176.825 -1.216 RESID 163 (L): CA 54.385 54.385 54.567 -0.182 RESID 163 (L): CB 43.046 43.046 42.826 0.220 RESID 163 (L): H 8.282 8.282 8.290 -0.008 RESID 164 (D): N 122.223 122.223 121.176 1.047 RESID 164 (D): C 175.122 175.122 175.524 -0.402 RESID 164 (D): CA 53.400 53.400 54.581 -1.181 RESID 164 (D): CB 41.200 41.200 41.299 -0.099 RESID 164 (D): H 8.356 8.356 8.297 0.059 RESID 167 (S): C 172.472 172.472 173.817 -1.345 RESID 167 (S): CA 56.760 56.760 57.501 -0.741 RESID 168 (S): N 115.939 115.939 116.442 -0.503 RESID 168 (S): C 173.318 173.318 172.605 0.713 RESID 168 (S): CA 56.763 56.763 57.591 -0.828 RESID 168 (S): CB 65.286 65.286 65.949 -0.663 RESID 168 (S): H 8.678 8.678 8.446 0.232 RESID 169 (S): C 172.500 172.500 173.565 -1.065 RESID 169 (S): CA 56.569 56.569 57.845 -1.276 RESID 169 (S): CB 65.738 65.738 64.580 1.158 RESID 170 (Q): N 122.951 122.951 121.956 0.995 RESID 170 (Q): C 174.697 174.697 174.975 -0.278 RESID 170 (Q): CA 54.038 54.038 54.531 -0.493 RESID 170 (Q): CB 32.383 32.383 33.675 -1.292 RESID 170 (Q): H 8.745 8.745 7.858 0.887 RESID 171 (F): N 125.628 125.628 119.828 5.800 RESID 171 (F): C 174.628 174.628 174.668 -0.040 RESID 171 (F): CA 56.200 56.200 56.674 -0.474 RESID 171 (F): CB 41.552 41.552 42.931 -1.379 RESID 171 (F): H 7.771 7.771 8.880 -1.109 RESID 172 (Y): N 121.558 121.558 119.805 1.753 RESID 172 (Y): C 171.727 171.727 173.812 -2.085 RESID 172 (Y): CA 56.046 56.046 57.212 -1.166 RESID 172 (Y): CB 42.439 42.439 42.304 0.135 RESID 172 (Y): H 8.696 8.696 9.356 -0.660 RESID 173 (L): N 119.230 119.230 127.177 -7.947 RESID 173 (L): C 176.352 176.352 174.870 1.482 RESID 173 (L): CA 52.743 52.743 55.030 -2.287 RESID 173 (L): CB 46.537 46.537 46.670 -0.133 RESID 173 (L): H 8.971 8.971 8.203 0.768 RESID 174 (G): N 107.248 107.248 109.690 -2.442 RESID 174 (G): C 170.680 170.680 171.983 -1.303 RESID 174 (G): CA 44.920 44.920 46.017 -1.097 RESID 174 (G): H 9.085 9.085 8.842 0.243 RESID 175 (A): N 121.461 121.461 120.923 0.538 RESID 175 (A): C 174.546 174.546 175.395 -0.849 RESID 175 (A): CA 50.312 50.312 50.326 -0.014 RESID 175 (A): CB 21.643 21.643 22.468 -0.826 RESID 175 (A): H 8.575 8.575 7.893 0.682 RESID 176 (N): N 117.370 117.370 116.441 0.929 RESID 176 (N): C 173.370 173.370 173.269 0.101 RESID 176 (N): CA 51.599 51.599 53.408 -1.809 RESID 176 (N): CB 41.957 41.957 42.341 -0.384 RESID 176 (N): H 8.762 8.762 8.365 0.397 RESID 177 (Y): N 122.724 122.724 124.695 -1.971 RESID 177 (Y): C 173.924 173.924 175.426 -1.502 RESID 177 (Y): CA 56.438 56.438 57.506 -1.068 RESID 177 (Y): CB 42.401 42.401 40.055 2.346 RESID 177 (Y): H 9.570 9.570 9.242 0.328 RESID 178 (K): N 127.067 127.067 125.699 1.368 RESID 178 (K): C 174.336 174.336 175.981 -1.645 RESID 178 (K): CA 54.243 54.243 56.829 -2.586 RESID 178 (K): CB 33.951 33.951 33.806 0.145 RESID 178 (K): H 8.284 8.284 8.527 -0.243 N HA C CA CB H RESID 4 (N): 3.568 ----- 0.154 0.021 -1.176 -0.055 RESID 5 (F): -2.447 ----- -0.986 0.800 -0.071 -0.257 RESID 6 (V): -4.574 ----- -0.306 -2.138 0.493 -0.081 RESID 7 (G): -5.701 ----- -0.924 0.900 ----- -0.350 RESID 8 (L): 0.385 ----- 0.125 -0.974 0.399 0.689 RESID 9 (T): 1.202 ----- 0.167 -2.010 -0.458 1.117 RESID 10 (W): -3.950 ----- -0.073 0.220 -1.447 0.541 RESID 11 (G): -0.833 ----- -1.125 1.058 ----- -0.552 RESID 12 (E): -7.720 ----- 0.271 -2.885 1.044 -0.740 RESID 13 (T): 2.590 ----- 0.124 -0.244 -0.367 0.522 RESID 14 (S): 0.180 ----- -0.149 -1.490 -0.549 0.583 RESID 15 (N): 2.832 ----- -0.592 -1.629 0.508 0.153 RESID 16 (N): 0.571 ----- 1.330 -0.723 -0.416 0.232 RESID 21 (K): ----- ----- 1.484 0.198 ----- ----- RESID 22 (S): -4.674 ----- 0.396 -0.090 -0.060 -0.390 RESID 23 (L): -1.140 ----- 1.176 2.019 -0.387 -0.422 RESID 24 (N): -0.680 ----- 0.181 0.426 -1.344 -0.248 RESID 25 (R): -0.033 ----- 0.587 0.908 -1.252 -0.451 RESID 26 (N): 2.362 ----- 1.203 -0.748 -0.036 -0.445 RESID 27 (L): 2.115 ----- 1.189 -0.322 -0.715 0.125 RESID 28 (N): -1.689 ----- 0.003 0.154 -0.578 -0.017 RESID 29 (S): -4.943 ----- -0.541 0.161 -0.069 -0.665 RESID 30 (P): ----- ----- 0.754 0.555 0.558 ----- RESID 31 (N): -4.051 ----- 0.310 0.402 -2.160 0.121 RESID 32 (L): -1.892 ----- 0.372 -0.450 1.809 -0.808 RESID 33 (D): 0.791 ----- -0.711 0.235 -1.302 -0.257 RESID 34 (K): 0.556 ----- 0.791 -0.148 -2.228 -0.090 RESID 35 (V): -1.031 ----- -1.204 -0.386 -0.140 -0.086 RESID 36 (I): 6.672 ----- -0.678 -3.130 0.772 -0.162 RESID 37 (D): 7.706 ----- 0.391 -0.179 -1.220 -0.201 RESID 38 (N): 1.724 ----- 0.507 -0.506 -2.335 -0.366 RESID 39 (T): 4.353 ----- 1.873 1.132 -1.753 0.700 RESID 40 (G): 6.239 ----- 0.265 0.797 ----- 0.778 RESID 41 (T): 6.527 ----- -0.199 0.958 0.264 -0.186 RESID 42 (W): 0.733 ----- 0.207 -1.680 -1.089 0.100 RESID 43 (G): -1.539 ----- 0.666 -0.828 ----- 1.581 RESID 44 (I): -1.529 ----- -1.305 -1.653 0.199 1.218 RESID 45 (R): -0.665 ----- 0.726 -0.964 -1.117 -0.365 RESID 46 (A): -6.568 ----- 0.958 -1.542 0.345 0.187 RESID 47 (G): -1.490 ----- 0.210 1.083 ----- -0.096 RESID 48 (Q): -0.730 ----- -1.196 -0.815 0.688 -0.062 RESID 49 (Q): -3.793 ----- -1.455 -0.554 0.014 -0.325 RESID 50 (F): 1.850 ----- -0.271 -0.285 -0.261 0.241 RESID 51 (E): 1.235 ----- 1.117 1.540 -0.518 -0.187 RESID 52 (Q): -5.915 ----- 1.248 0.668 -0.553 -0.413 RESID 53 (G): 4.761 ----- -1.589 0.883 ----- -0.912 RESID 54 (R): -8.210 ----- -1.113 0.382 -3.267 0.247 RESID 55 (Y): -8.196 ----- 0.976 -0.450 -1.860 -0.895 RESID 56 (Y): -2.507 ----- 0.949 -0.965 -1.372 0.974 RESID 57 (A): -0.718 ----- -0.699 -0.840 -0.064 0.573 RESID 58 (T): -3.421 ----- 0.082 0.269 1.168 0.494 RESID 59 (Y): -0.891 ----- -1.170 -2.083 2.015 0.731 RESID 60 (E): 0.320 ----- -1.378 -1.083 -0.160 -0.148 RESID 61 (N): 2.025 ----- -0.320 -0.413 ----- -0.185 RESID 62 (I): ----- ----- -1.046 -0.313 3.033 ----- RESID 63 (S): -0.768 ----- -1.065 -2.155 0.544 -0.396 RESID 64 (D): 3.667 ----- 1.509 -0.802 0.008 0.497 RESID 65 (T): 1.011 ----- 0.799 0.490 -0.996 0.214 RESID 66 (S): -3.590 ----- ----- -0.078 0.277 -0.388 RESID 67 (S): ----- ----- -0.070 -0.836 ----- ----- RESID 68 (G): 0.114 ----- -0.528 -0.519 ----- 0.294 RESID 69 (N): 0.147 ----- -0.941 0.843 -1.094 -0.174 RESID 73 (Q): ----- ----- -0.999 -1.273 ----- ----- RESID 74 (Q): 5.171 ----- -1.112 -1.271 1.220 0.650 RESID 75 (N): -3.426 ----- -0.159 -2.448 -0.173 -0.215 RESID 76 (L): -2.391 ----- 0.117 -0.252 0.846 0.034 RESID 77 (L): -4.791 ----- 0.067 -0.004 -0.229 1.378 RESID 78 (G): -5.999 ----- -0.669 0.109 ----- 0.268 RESID 79 (S): -2.378 ----- -0.688 -0.070 -0.522 0.987 RESID 80 (Y): -3.297 ----- 0.430 -0.576 1.091 -0.068 RESID 81 (D): -4.396 ----- -0.151 -0.350 -0.292 -0.187 RESID 82 (A): -0.899 ----- 1.008 -0.813 0.007 0.048 RESID 83 (F): -4.758 ----- 2.256 -2.627 2.398 -0.628 RESID 84 (L): 2.821 ----- -0.853 -0.183 -1.113 1.500 RESID 85 (P): ----- ----- 0.227 0.232 0.366 ----- RESID 86 (I): -7.925 ----- 0.065 -0.342 3.240 0.332 RESID 87 (G): -4.975 ----- 0.702 0.406 ----- -0.279 RESID 88 (D): -0.309 ----- 0.095 -1.031 0.343 -0.033 RESID 89 (N): 0.309 ----- 0.467 -0.751 0.395 -0.385 RESID 90 (N): 0.942 ----- -0.657 0.515 -2.812 -0.080 RESID 91 (T): 5.794 ----- 1.115 1.296 -2.658 0.104 RESID 92 (K): 0.121 ----- -0.725 -0.128 1.159 0.690 RESID 93 (L): -5.116 ----- 1.324 -1.479 1.611 0.467 RESID 94 (F): -8.383 ----- -2.510 -0.428 1.064 0.521 RESID 95 (G): -3.781 ----- -0.612 -0.806 ----- -0.399 RESID 96 (G): 0.931 ----- -0.287 0.767 ----- 0.106 RESID 97 (A): -4.434 ----- 0.691 -0.627 1.523 -0.322 RESID 98 (T): 9.027 ----- -0.972 0.766 0.998 0.407 RESID 99 (L): 3.730 ----- 0.244 -1.113 0.776 0.160 RESID 100 (G): -4.310 ----- -1.682 2.257 ----- -0.429 RESID 101 (L): -5.422 ----- 0.116 -1.301 -0.065 0.148 RESID 102 (V): -2.901 ----- -0.397 0.537 1.411 0.297 RESID 103 (K): 2.963 ----- 0.228 -0.629 -0.668 1.071 RESID 104 (L): 4.382 ----- -0.030 -0.925 0.782 0.249 RESID 105 (E): ----- ----- -0.296 -0.910 1.431 ----- RESID 106 (Q): 1.049 ----- 0.264 -0.696 -0.591 0.210 RESID 107 (D): 3.218 ----- -0.576 0.243 -0.841 0.065 RESID 108 (G): 1.651 ----- 0.831 0.208 ----- 0.081 RESID 109 (K): -0.125 ----- 0.310 -0.639 -0.824 -0.213 RESID 110 (G): 0.141 ----- 1.019 0.571 ----- 0.337 RESID 111 (F): -1.828 ----- -0.295 -0.492 -0.679 -0.763 RESID 112 (K): -1.867 ----- -0.087 -0.663 -0.494 -0.697 RESID 113 (R): 2.224 ----- -0.643 -0.580 -0.371 -0.396 RESID 114 (D): 0.692 ----- 0.620 -1.021 -0.077 0.117 RESID 115 (S): 0.953 ----- 0.572 -0.020 -1.012 -0.067 RESID 116 (D): 0.415 ----- -0.190 -0.356 0.681 -0.265 RESID 117 (V): 1.371 ----- -0.062 0.152 0.854 0.145 RESID 118 (G): -0.968 ----- -0.348 -0.342 ----- 0.727 RESID 119 (Y): -3.419 ----- 0.764 -0.750 0.332 -0.473 RESID 120 (A): -2.750 ----- -0.240 -0.256 0.092 -0.526 RESID 121 (A): -3.577 ----- 0.199 -2.172 0.871 0.421 RESID 122 (G): -1.439 ----- -1.370 0.427 ----- 0.878 RESID 123 (L): -0.950 ----- 0.186 -0.483 0.996 -0.539 RESID 124 (Q): -4.662 ----- 0.472 -1.171 -5.457 -0.228 RESID 125 (A): -5.593 ----- -0.026 -1.819 0.364 0.221 RESID 126 (G): -4.718 ----- -1.938 0.684 ----- -1.203 RESID 127 (I): 2.056 ----- -1.687 -2.353 0.996 0.420 RESID 128 (L): 0.804 ----- -2.751 -0.501 3.616 1.077 RESID 129 (Q): 2.558 ----- 0.479 -1.315 -0.272 0.394 RESID 130 (E): 6.418 ----- 0.863 0.871 -4.254 0.124 RESID 131 (L): -0.003 ----- -0.043 -0.172 -0.966 0.109 RESID 132 (S): 0.521 ----- 0.903 -1.424 0.584 0.691 RESID 133 (K): ----- ----- 0.849 1.100 -0.492 ----- RESID 134 (N): -2.198 ----- 0.883 0.696 2.787 -0.158 RESID 135 (A): 2.034 ----- 1.581 -1.082 1.154 0.246 RESID 136 (S): -2.053 ----- -0.338 -0.222 -0.620 0.297 RESID 137 (I): -5.865 ----- -0.757 -2.257 0.533 -0.539 RESID 138 (E): -4.263 ----- -1.235 -0.591 1.602 0.565 RESID 139 (G): -4.320 ----- -0.782 -0.619 ----- 0.447 RESID 140 (G): -3.145 ----- -2.505 0.345 ----- -0.815 RESID 141 (Y): 2.432 ----- -0.578 -1.153 0.286 0.505 RESID 142 (R): 7.573 ----- -0.505 -1.116 -1.081 -0.374 RESID 143 (Y): 6.598 ----- -0.484 -0.998 0.415 -0.045 RESID 144 (L): 5.563 ----- 0.773 -1.154 -0.178 -0.143 RESID 145 (R): 3.403 ----- 0.055 -0.688 -1.712 0.786 RESID 146 (T): ----- ----- -1.124 -2.171 0.269 ----- RESID 147 (N): -4.491 ----- 0.437 -1.332 -3.428 -0.850 RESID 148 (A): -3.193 ----- -1.421 -1.981 -0.090 -0.468 RESID 149 (S): 3.057 ----- -0.056 -1.286 0.683 0.409 RESID 150 (T): 2.405 ----- -0.915 -1.564 0.274 0.145 RESID 151 (E): 0.425 ----- 0.650 0.419 0.147 -0.068 RESID 152 (M): -1.435 ----- -0.640 0.619 -0.821 0.022 RESID 153 (T): 0.257 ----- -0.254 0.035 0.376 -0.162 RESID 156 (G): ----- ----- 0.669 -0.214 ----- ----- RESID 157 (G): 0.489 ----- -0.393 -0.016 ----- -0.184 RESID 158 (N): 1.780 ----- 0.579 -0.406 -1.378 -0.107 RESID 159 (K): 0.327 ----- 0.828 0.848 -1.037 0.290 RESID 160 (L): 1.934 ----- 0.746 -0.256 0.152 -0.214 RESID 161 (G): 0.395 ----- 0.234 0.187 ----- -0.005 RESID 162 (S): 0.352 ----- -1.162 -0.435 0.045 -0.194 RESID 163 (L): -3.065 ----- -1.216 -0.182 0.220 -0.008 RESID 164 (D): 1.047 ----- -0.402 -1.181 -0.099 0.059 RESID 167 (S): ----- ----- -1.345 -0.741 ----- ----- RESID 168 (S): -0.503 ----- 0.713 -0.828 -0.663 0.232 RESID 169 (S): ----- ----- -1.065 -1.276 1.158 ----- RESID 170 (Q): 0.995 ----- -0.278 -0.493 -1.292 0.887 RESID 171 (F): 5.800 ----- -0.040 -0.474 -1.379 -1.109 RESID 172 (Y): 1.753 ----- -2.085 -1.166 0.135 -0.660 RESID 173 (L): -7.947 ----- 1.482 -2.287 -0.133 0.768 RESID 174 (G): -2.442 ----- -1.303 -1.097 ----- 0.243 RESID 175 (A): 0.538 ----- -0.849 -0.014 -0.826 0.682 RESID 176 (N): 0.929 ----- 0.101 -1.809 -0.384 0.397 RESID 177 (Y): -1.971 ----- -1.502 -1.068 2.346 0.328 RESID 178 (K): 1.368 ----- -1.645 -2.586 0.145 -0.243 DATA CS_STAT_INFO N RMS: 3.610 ppm Count: 153 Average Difference: 0.514 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 164 Average Difference: 0.113 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 165 Average Difference: 0.474 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 137 Average Difference: 0.124 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 153 Average Difference: -0.059 +/- 0.517 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 120.342 -0.575 RESID 3 (D): C 175.809 175.809 174.623 1.186 RESID 3 (D): CA 53.303 53.303 52.968 0.335 RESID 3 (D): CB 42.915 42.915 45.316 -2.401 RESID 3 (D): H 8.443 8.443 8.208 0.235 RESID 4 (N): N 123.667 123.667 117.977 5.690 RESID 4 (N): C 174.736 174.736 174.278 0.458 RESID 4 (N): CA 52.911 52.911 53.202 -0.291 RESID 4 (N): CB 39.160 39.160 41.693 -2.533 RESID 4 (N): H 8.923 8.923 8.603 0.320 RESID 5 (F): N 118.447 118.447 121.370 -2.923 RESID 5 (F): C 172.331 172.331 173.665 -1.334 RESID 5 (F): CA 56.052 56.052 57.560 -1.508 RESID 5 (F): CB 42.863 42.863 43.592 -0.729 RESID 5 (F): H 8.910 8.910 8.249 0.661 RESID 6 (V): N 116.195 116.195 117.999 -1.804 RESID 6 (V): C 174.144 174.144 174.510 -0.366 RESID 6 (V): CA 58.529 58.529 60.523 -1.994 RESID 6 (V): CB 35.818 35.818 34.306 1.512 RESID 6 (V): H 8.903 8.903 8.597 0.306 RESID 7 (G): N 110.150 110.150 113.173 -3.023 RESID 7 (G): C 170.825 170.825 172.109 -1.284 RESID 7 (G): CA 46.218 46.218 45.259 0.959 RESID 7 (G): H 8.670 8.670 8.678 -0.008 RESID 8 (L): N 120.059 120.059 119.611 0.448 RESID 8 (L): C 175.596 175.596 176.063 -0.467 RESID 8 (L): CA 52.933 52.933 54.180 -1.247 RESID 8 (L): CB 47.663 47.663 45.668 1.995 RESID 8 (L): H 8.562 8.562 7.970 0.593 RESID 9 (T): N 112.180 112.180 117.742 -5.562 RESID 9 (T): C 172.942 172.942 173.001 -0.059 RESID 9 (T): CA 59.539 59.539 62.120 -2.581 RESID 9 (T): CB 70.735 70.735 70.344 0.391 RESID 9 (T): H 9.114 9.114 8.117 0.997 RESID 10 (W): N 121.476 121.476 128.982 -7.506 RESID 10 (W): C 174.622 174.622 175.259 -0.637 RESID 10 (W): CA 56.418 56.418 55.601 0.817 RESID 10 (W): CB 31.877 31.877 33.012 -1.135 RESID 10 (W): H 9.022 9.022 8.142 0.880 RESID 11 (G): N 112.750 112.750 113.260 -0.510 RESID 11 (G): C 171.655 171.655 172.706 -1.051 RESID 11 (G): CA 44.940 44.940 43.756 1.184 RESID 11 (G): H 7.798 7.798 8.215 -0.417 RESID 12 (E): N 117.292 117.292 125.308 -8.016 RESID 12 (E): C 175.810 175.810 175.343 0.467 RESID 12 (E): CA 53.743 53.743 56.452 -2.709 RESID 12 (E): CB 31.361 31.361 31.046 0.315 RESID 12 (E): H 8.223 8.223 8.128 0.095 RESID 13 (T): N 123.477 123.477 119.469 4.008 RESID 13 (T): C 174.233 174.233 173.622 0.611 RESID 13 (T): CA 61.872 61.872 61.546 0.326 RESID 13 (T): CB 69.374 69.374 71.024 -1.650 RESID 13 (T): H 8.722 8.722 8.227 0.495 RESID 14 (S): N 122.220 122.220 118.753 3.467 RESID 14 (S): C 173.577 173.577 172.625 0.952 RESID 14 (S): CA 56.934 56.934 58.570 -1.636 RESID 14 (S): CB 64.249 64.249 64.162 0.088 RESID 14 (S): H 9.225 9.225 8.576 0.649 RESID 15 (N): N 125.159 125.159 121.681 3.478 RESID 15 (N): C 174.673 174.673 173.765 0.908 RESID 15 (N): CA 51.888 51.888 53.535 -1.647 RESID 15 (N): CB 39.777 39.777 41.574 -1.797 RESID 15 (N): H 8.745 8.745 8.640 0.105 RESID 16 (N): N 120.330 120.330 120.196 0.134 RESID 16 (N): C 175.886 175.886 175.147 0.739 RESID 16 (N): CA 52.780 52.780 53.340 -0.560 RESID 16 (N): CB 38.595 38.595 37.903 0.692 RESID 16 (N): H 8.494 8.494 8.669 -0.175 RESID 21 (K): C 176.705 176.705 176.820 -0.115 RESID 21 (K): CA 56.683 56.683 56.820 -0.137 RESID 22 (S): N 115.966 115.966 116.065 -0.099 RESID 22 (S): C 174.564 174.564 173.503 1.061 RESID 22 (S): CA 58.149 58.149 58.080 0.069 RESID 22 (S): CB 63.308 63.308 63.472 -0.164 RESID 22 (S): H 8.053 8.053 7.876 0.177 RESID 23 (L): N 123.751 123.751 123.766 -0.015 RESID 23 (L): C 176.968 176.968 175.111 1.857 RESID 23 (L): CA 55.269 55.269 54.787 0.482 RESID 23 (L): CB 42.334 42.334 44.108 -1.774 RESID 23 (L): H 8.006 8.006 8.389 -0.383 RESID 24 (N): N 118.937 118.937 118.738 0.199 RESID 24 (N): C 175.119 175.119 174.763 0.356 RESID 24 (N): CA 52.993 52.993 52.758 0.235 RESID 24 (N): CB 38.255 38.255 40.510 -2.255 RESID 24 (N): H 8.136 8.136 8.531 -0.395 RESID 25 (R): N 121.500 121.500 121.869 -0.369 RESID 25 (R): C 175.849 175.849 175.133 0.716 RESID 25 (R): CA 56.368 56.368 56.008 0.360 RESID 25 (R): CB 30.366 30.366 30.022 0.344 RESID 25 (R): H 8.097 8.097 8.633 -0.536 RESID 26 (N): N 119.196 119.196 116.390 2.806 RESID 26 (N): C 175.122 175.122 173.977 1.145 RESID 26 (N): CA 53.061 53.061 53.408 -0.347 RESID 26 (N): CB 38.291 38.291 40.253 -1.962 RESID 26 (N): H 8.278 8.278 7.979 0.299 RESID 27 (L): N 122.352 122.352 123.533 -1.181 RESID 27 (L): C 176.903 176.903 176.077 0.826 RESID 27 (L): CA 55.326 55.326 54.321 1.005 RESID 27 (L): CB 42.186 42.186 42.365 -0.179 RESID 27 (L): H 7.992 7.992 7.963 0.029 RESID 28 (N): N 118.444 118.444 120.782 -2.338 RESID 28 (N): C 174.754 174.754 175.098 -0.344 RESID 28 (N): CA 52.960 52.960 52.425 0.535 RESID 28 (N): CB 38.419 38.419 40.016 -1.597 RESID 28 (N): H 8.216 8.216 8.561 -0.345 RESID 29 (S): N 116.471 116.471 117.039 -0.568 RESID 29 (S): C 172.778 172.778 173.013 -0.235 RESID 29 (S): CA 55.982 55.982 59.501 -3.518 RESID 29 (S): CB 63.179 63.179 62.535 0.644 RESID 29 (S): H 7.833 7.833 8.657 -0.824 RESID 30 (P): C 176.535 176.535 175.850 0.685 RESID 30 (P): CA 63.458 63.458 62.967 0.491 RESID 30 (P): CB 31.672 31.672 31.577 0.095 RESID 31 (N): N 118.189 118.189 121.181 -2.992 RESID 31 (N): C 175.075 175.075 175.265 -0.190 RESID 31 (N): CA 53.051 53.051 52.493 0.558 RESID 31 (N): CB 38.277 38.277 40.734 -2.457 RESID 31 (N): H 8.231 8.231 8.469 -0.238 RESID 32 (L): N 122.838 122.838 122.807 0.031 RESID 32 (L): C 176.800 176.800 176.921 -0.121 RESID 32 (L): CA 55.107 55.107 55.438 -0.331 RESID 32 (L): CB 42.291 42.291 41.022 1.269 RESID 32 (L): H 8.011 8.011 8.627 -0.616 RESID 33 (D): N 120.740 120.740 123.696 -2.956 RESID 33 (D): C 175.863 175.863 175.578 0.285 RESID 33 (D): CA 54.331 54.331 53.997 0.334 RESID 33 (D): CB 40.758 40.758 41.326 -0.568 RESID 33 (D): H 8.151 8.151 8.209 -0.058 RESID 34 (K): N 120.746 120.746 118.376 2.370 RESID 34 (K): C 175.912 175.912 175.102 0.810 RESID 34 (K): CA 55.865 55.865 57.664 -1.799 RESID 34 (K): CB 32.738 32.738 30.399 2.339 RESID 34 (K): H 7.933 7.933 8.587 -0.654 RESID 35 (V): N 121.590 121.590 116.341 5.249 RESID 35 (V): C 175.691 175.691 176.637 -0.946 RESID 35 (V): CA 62.186 62.186 63.275 -1.089 RESID 35 (V): CB 32.591 32.591 33.111 -0.520 RESID 35 (V): H 7.995 7.995 8.216 -0.221 RESID 36 (I): N 124.025 124.025 121.038 2.987 RESID 36 (I): C 175.266 175.266 175.116 0.150 RESID 36 (I): CA 60.495 60.495 60.968 -0.473 RESID 36 (I): CB 38.489 38.489 36.996 1.493 RESID 36 (I): H 8.034 8.034 8.369 -0.335 RESID 37 (D): N 125.860 125.860 126.660 -0.800 RESID 37 (D): C 175.014 175.014 175.974 -0.960 RESID 37 (D): CA 53.719 53.719 54.632 -0.913 RESID 37 (D): CB 41.755 41.755 41.919 -0.164 RESID 37 (D): H 8.190 8.190 9.026 -0.836 RESID 38 (N): N 120.770 120.770 116.515 4.255 RESID 38 (N): C 174.821 174.821 174.440 0.381 RESID 38 (N): CA 53.157 53.157 53.100 0.057 RESID 38 (N): CB 38.663 38.663 40.606 -1.944 RESID 38 (N): H 8.334 8.334 8.147 0.187 RESID 39 (T): N 115.976 115.976 115.664 0.312 RESID 39 (T): C 175.226 175.226 174.505 0.721 RESID 39 (T): CA 62.215 62.215 61.442 0.773 RESID 39 (T): CB 69.618 69.618 69.805 -0.187 RESID 39 (T): H 8.508 8.508 8.419 0.089 RESID 40 (G): N 115.818 115.818 107.713 8.105 RESID 40 (G): C 172.862 172.862 172.340 0.522 RESID 40 (G): CA 46.168 46.168 45.550 0.618 RESID 40 (G): H 8.819 8.819 8.192 0.627 RESID 41 (T): N 119.787 119.787 116.478 3.309 RESID 41 (T): C 172.914 172.914 173.448 -0.534 RESID 41 (T): CA 61.321 61.321 60.714 0.607 RESID 41 (T): CB 71.499 71.499 70.081 1.418 RESID 41 (T): H 8.117 8.117 8.023 0.094 RESID 42 (W): N 128.090 128.090 126.288 1.802 RESID 42 (W): C 174.627 174.627 174.267 0.360 RESID 42 (W): CA 55.122 55.122 53.823 1.299 RESID 42 (W): CB 31.905 31.905 30.907 0.998 RESID 42 (W): H 8.178 8.178 8.403 -0.225 RESID 43 (G): N 109.883 109.883 110.847 -0.964 RESID 43 (G): C 172.317 172.317 172.497 -0.180 RESID 43 (G): CA 44.176 44.176 45.006 -0.830 RESID 43 (G): H 8.892 8.892 7.802 1.090 RESID 44 (I): N 118.005 118.005 115.543 2.462 RESID 44 (I): C 173.071 173.071 174.467 -1.396 RESID 44 (I): CA 58.606 58.606 59.531 -0.925 RESID 44 (I): CB 42.130 42.130 41.412 0.718 RESID 44 (I): H 8.879 8.879 7.762 1.117 RESID 45 (R): N 120.855 120.855 121.038 -0.183 RESID 45 (R): C 174.942 174.942 174.643 0.299 RESID 45 (R): CA 52.889 52.889 54.100 -1.211 RESID 45 (R): CB 33.952 33.952 34.822 -0.870 RESID 45 (R): H 8.708 8.708 8.893 -0.185 RESID 46 (A): N 119.127 119.127 127.763 -8.636 RESID 46 (A): C 175.693 175.693 175.231 0.462 RESID 46 (A): CA 50.620 50.620 52.058 -1.438 RESID 46 (A): CB 21.782 21.782 21.848 -0.066 RESID 46 (A): H 8.419 8.419 9.095 -0.676 RESID 47 (G): N 107.350 107.350 109.732 -2.382 RESID 47 (G): C 171.353 171.353 172.011 -0.658 RESID 47 (G): CA 45.630 45.630 44.436 1.194 RESID 47 (G): H 7.819 7.819 8.859 -1.040 RESID 48 (Q): N 118.061 118.061 119.723 -1.662 RESID 48 (Q): C 173.671 173.671 174.741 -1.070 RESID 48 (Q): CA 54.365 54.365 54.925 -0.560 RESID 48 (Q): CB 32.912 32.912 31.993 0.919 RESID 48 (Q): H 8.483 8.483 7.970 0.513 RESID 49 (Q): N 122.691 122.691 127.056 -4.365 RESID 49 (Q): C 173.291 173.291 174.596 -1.305 RESID 49 (Q): CA 54.593 54.593 56.588 -1.995 RESID 49 (Q): CB 30.750 30.750 31.290 -0.540 RESID 49 (Q): H 9.319 9.319 9.228 0.091 RESID 50 (F): N 126.379 126.379 124.770 1.609 RESID 50 (F): C 175.918 175.918 174.914 1.004 RESID 50 (F): CA 55.013 55.013 56.379 -1.366 RESID 50 (F): CB 39.974 39.974 42.652 -2.678 RESID 50 (F): H 8.781 8.781 8.923 -0.142 RESID 51 (E): N 121.087 121.087 118.931 2.156 RESID 51 (E): C 178.452 178.452 176.523 1.929 RESID 51 (E): CA 60.435 60.435 58.700 1.734 RESID 51 (E): CB 28.686 28.686 29.653 -0.967 RESID 51 (E): H 8.975 8.975 8.340 0.635 RESID 52 (Q): N 111.198 111.198 118.006 -6.808 RESID 52 (Q): C 176.031 176.031 174.570 1.461 RESID 52 (Q): CA 55.836 55.836 55.135 0.701 RESID 52 (Q): CB 28.617 28.617 30.176 -1.559 RESID 52 (Q): H 7.955 7.955 8.212 -0.257 RESID 53 (G): N 110.800 110.800 105.852 4.948 RESID 53 (G): C 169.076 169.076 172.117 -3.041 RESID 53 (G): CA 45.303 45.303 44.545 0.758 RESID 53 (G): H 6.696 6.696 7.593 -0.897 RESID 54 (R): N 111.857 111.857 121.315 -9.458 RESID 54 (R): C 172.397 172.397 173.639 -1.242 RESID 54 (R): CA 54.227 54.227 54.065 0.162 RESID 54 (R): CB 31.755 31.755 35.023 -3.268 RESID 54 (R): H 8.216 8.216 8.968 -0.752 RESID 55 (Y): N 116.379 116.379 124.286 -7.907 RESID 55 (Y): C 175.461 175.461 174.353 1.108 RESID 55 (Y): CA 55.296 55.296 55.992 -0.696 RESID 55 (Y): CB 41.539 41.539 40.776 0.763 RESID 55 (Y): H 8.477 8.477 8.675 -0.198 RESID 56 (Y): N 114.651 114.651 123.393 -8.742 RESID 56 (Y): C 173.431 173.431 173.363 0.068 RESID 56 (Y): CA 55.886 55.886 56.563 -0.677 RESID 56 (Y): CB 37.595 37.595 39.607 -2.012 RESID 56 (Y): H 8.221 8.221 7.897 0.324 RESID 57 (A): N 125.460 125.460 128.214 -2.754 RESID 57 (A): C 175.737 175.737 175.902 -0.165 RESID 57 (A): CA 49.148 49.148 50.052 -0.904 RESID 57 (A): CB 20.777 20.777 21.506 -0.729 RESID 57 (A): H 9.034 9.034 8.109 0.925 RESID 58 (T): N 116.923 116.923 116.256 0.667 RESID 58 (T): C 173.462 173.462 173.662 -0.200 RESID 58 (T): CA 61.458 61.458 60.828 0.630 RESID 58 (T): CB 71.683 71.683 71.407 0.275 RESID 58 (T): H 8.907 8.907 7.998 0.909 RESID 59 (Y): N 126.784 126.784 126.294 0.490 RESID 59 (Y): C 173.954 173.954 175.284 -1.330 RESID 59 (Y): CA 55.682 55.682 56.465 -0.783 RESID 59 (Y): CB 41.320 41.320 38.275 3.045 RESID 59 (Y): H 8.974 8.974 8.313 0.661 RESID 60 (E): N 124.211 124.211 122.926 1.285 RESID 60 (E): C 173.989 173.989 175.398 -1.409 RESID 60 (E): CA 52.924 52.924 55.028 -2.104 RESID 60 (E): CB 33.742 33.742 32.326 1.416 RESID 60 (E): H 8.049 8.049 8.518 -0.469 RESID 61 (N): N 118.358 118.358 116.233 2.125 RESID 61 (N): C 173.609 173.609 174.096 -0.487 RESID 61 (N): CA 52.281 52.281 52.345 -0.064 RESID 61 (N): H 8.155 8.155 8.119 0.036 RESID 62 (I): C 174.902 174.902 175.086 -0.184 RESID 62 (I): CA 60.980 60.980 59.933 1.047 RESID 62 (I): CB 40.772 40.772 36.833 3.939 RESID 63 (S): N 121.368 121.368 122.845 -1.477 RESID 63 (S): C 173.027 173.027 173.481 -0.454 RESID 63 (S): CA 57.295 57.295 57.961 -0.666 RESID 63 (S): CB 64.306 64.306 63.495 0.811 RESID 63 (S): H 8.339 8.339 8.770 -0.431 RESID 64 (D): N 124.300 124.300 127.108 -2.808 RESID 64 (D): C 176.570 176.570 175.397 1.173 RESID 64 (D): CA 53.291 53.291 54.268 -0.977 RESID 64 (D): CB 42.484 42.484 44.724 -2.240 RESID 64 (D): H 8.596 8.596 8.519 0.077 RESID 65 (T): N 116.756 116.756 117.002 -0.246 RESID 65 (T): C 175.975 175.975 175.993 -0.018 RESID 65 (T): CA 61.608 61.608 62.876 -1.268 RESID 65 (T): CB 68.856 68.856 69.623 -0.767 RESID 65 (T): H 8.581 8.581 8.354 0.227 RESID 66 (S): N 119.276 119.276 118.805 0.471 RESID 66 (S): CA 59.728 59.728 60.767 -1.039 RESID 66 (S): CB 63.514 63.514 62.849 0.665 RESID 66 (S): H 8.492 8.492 8.317 0.175 RESID 67 (S): C 175.122 175.122 174.225 0.897 RESID 67 (S): CA 58.554 58.554 58.367 0.187 RESID 68 (G): N 110.266 110.266 110.145 0.121 RESID 68 (G): C 173.832 173.832 173.238 0.594 RESID 68 (G): CA 45.207 45.207 44.391 0.816 RESID 68 (G): H 8.184 8.184 7.707 0.477 RESID 69 (N): N 118.584 118.584 120.627 -2.043 RESID 69 (N): C 174.239 174.239 175.215 -0.976 RESID 69 (N): CA 52.730 52.730 53.926 -1.196 RESID 69 (N): CB 38.938 38.938 38.154 0.784 RESID 69 (N): H 7.972 7.972 8.546 -0.574 RESID 73 (Q): C 173.610 173.610 174.423 -0.813 RESID 73 (Q): CA 53.449 53.449 54.396 -0.947 RESID 74 (Q): N 123.659 123.659 117.386 6.273 RESID 74 (Q): C 173.276 173.276 173.863 -0.587 RESID 74 (Q): CA 53.544 53.544 54.800 -1.256 RESID 74 (Q): CB 34.344 34.344 34.480 -0.136 RESID 74 (Q): H 8.697 8.697 8.217 0.480 RESID 75 (N): N 118.720 118.720 118.515 0.205 RESID 75 (N): C 173.733 173.733 173.766 -0.033 RESID 75 (N): CA 50.269 50.269 53.154 -2.885 RESID 75 (N): CB 40.070 40.070 41.089 -1.019 RESID 75 (N): H 8.295 8.295 8.182 0.113 RESID 76 (L): N 124.353 124.353 124.655 -0.302 RESID 76 (L): C 174.267 174.267 174.896 -0.629 RESID 76 (L): CA 53.916 53.916 54.592 -0.676 RESID 76 (L): CB 44.633 44.633 43.711 0.922 RESID 76 (L): H 8.847 8.847 8.511 0.336 RESID 77 (L): N 124.437 124.437 124.949 -0.512 RESID 77 (L): C 175.188 175.188 174.835 0.353 RESID 77 (L): CA 52.934 52.934 53.918 -0.984 RESID 77 (L): CB 45.115 45.115 45.103 0.012 RESID 77 (L): H 9.222 9.222 7.881 1.341 RESID 78 (G): N 107.288 107.288 110.532 -3.244 RESID 78 (G): C 171.733 171.733 172.283 -0.550 RESID 78 (G): CA 44.160 44.160 45.461 -1.300 RESID 78 (G): H 9.132 9.132 7.699 1.433 RESID 79 (S): N 117.437 117.437 119.119 -1.682 RESID 79 (S): C 171.279 171.279 172.554 -1.275 RESID 79 (S): CA 57.272 57.272 57.029 0.243 RESID 79 (S): CB 65.596 65.596 66.488 -0.892 RESID 79 (S): H 8.210 8.210 7.966 0.244 RESID 80 (Y): N 122.901 122.901 123.596 -0.695 RESID 80 (Y): C 173.757 173.757 174.323 -0.566 RESID 80 (Y): CA 56.243 56.243 58.291 -2.048 RESID 80 (Y): CB 42.570 42.570 40.503 2.067 RESID 80 (Y): H 8.092 8.092 8.660 -0.568 RESID 81 (D): N 122.808 122.808 125.614 -2.806 RESID 81 (D): C 173.607 173.607 174.058 -0.451 RESID 81 (D): CA 52.665 52.665 52.821 -0.156 RESID 81 (D): CB 45.787 45.787 45.884 -0.097 RESID 81 (D): H 8.268 8.268 8.489 -0.221 RESID 82 (A): N 121.201 121.201 122.066 -0.865 RESID 82 (A): C 177.094 177.094 176.456 0.638 RESID 82 (A): CA 49.745 49.745 50.638 -0.893 RESID 82 (A): CB 21.511 21.511 21.021 0.490 RESID 82 (A): H 8.931 8.931 8.236 0.695 RESID 83 (F): N 116.305 116.305 122.729 -6.424 RESID 83 (F): C 176.299 176.299 174.011 2.288 RESID 83 (F): CA 52.664 52.664 55.504 -2.840 RESID 83 (F): CB 42.121 42.121 41.304 0.817 RESID 83 (F): H 7.404 7.404 8.317 -0.913 RESID 84 (L): N 122.208 122.208 119.698 2.510 RESID 84 (L): C 173.599 173.599 174.497 -0.898 RESID 84 (L): CA 51.874 51.874 52.661 -0.787 RESID 84 (L): CB 45.366 45.366 46.450 -1.085 RESID 84 (L): H 9.049 9.049 7.793 1.256 RESID 85 (P): C 175.877 175.877 176.095 -0.218 RESID 85 (P): CA 63.041 63.041 63.054 -0.013 RESID 85 (P): CB 31.486 31.486 31.604 -0.118 RESID 86 (I): N 119.588 119.588 127.486 -7.898 RESID 86 (I): C 175.749 175.749 175.769 -0.020 RESID 86 (I): CA 59.267 59.267 59.614 -0.347 RESID 86 (I): CB 39.835 39.835 36.946 2.889 RESID 86 (I): H 8.205 8.205 7.850 0.355 RESID 87 (G): N 112.396 112.396 115.499 -3.103 RESID 87 (G): C 174.218 174.218 173.882 0.336 RESID 87 (G): CA 45.692 45.692 45.667 0.025 RESID 87 (G): H 8.364 8.364 8.687 -0.323 RESID 88 (D): N 122.109 122.109 119.405 2.704 RESID 88 (D): C 175.839 175.839 174.599 1.240 RESID 88 (D): CA 53.535 53.535 55.046 -1.511 RESID 88 (D): CB 41.132 41.132 41.090 0.042 RESID 88 (D): H 8.249 8.249 8.355 -0.106 RESID 89 (N): N 116.308 116.308 117.411 -1.103 RESID 89 (N): C 175.100 175.100 173.931 1.169 RESID 89 (N): CA 53.922 53.922 54.383 -0.460 RESID 89 (N): CB 38.183 38.183 38.252 -0.069 RESID 89 (N): H 8.449 8.449 8.521 -0.072 RESID 90 (N): N 115.987 115.987 117.044 -1.057 RESID 90 (N): C 173.909 173.909 175.214 -1.305 RESID 90 (N): CA 54.386 54.386 53.718 0.668 RESID 90 (N): CB 37.657 37.657 39.821 -2.164 RESID 90 (N): H 8.477 8.477 8.142 0.335 RESID 91 (T): N 116.991 116.991 114.116 2.875 RESID 91 (T): C 173.763 173.763 173.713 0.050 RESID 91 (T): CA 62.170 62.170 61.789 0.381 RESID 91 (T): CB 68.706 68.706 69.874 -1.168 RESID 91 (T): H 7.600 7.600 8.088 -0.488 RESID 92 (K): N 124.349 124.349 123.557 0.792 RESID 92 (K): C 175.815 175.815 176.426 -0.611 RESID 92 (K): CA 54.406 54.406 54.983 -0.577 RESID 92 (K): CB 34.498 34.498 33.424 1.074 RESID 92 (K): H 9.249 9.249 8.596 0.653 RESID 93 (L): N 123.462 123.462 129.489 -6.027 RESID 93 (L): C 176.260 176.260 175.388 0.872 RESID 93 (L): CA 53.829 53.829 54.811 -0.982 RESID 93 (L): CB 43.614 43.614 42.207 1.407 RESID 93 (L): H 8.650 8.650 8.126 0.524 RESID 94 (F): N 119.497 119.497 122.942 -3.445 RESID 94 (F): C 173.154 173.154 175.130 -1.976 RESID 94 (F): CA 55.136 55.136 54.367 0.769 RESID 94 (F): CB 44.093 44.093 42.089 2.004 RESID 94 (F): H 8.485 8.485 7.291 1.194 RESID 95 (G): N 105.945 105.945 106.705 -0.760 RESID 95 (G): C 171.815 171.815 172.691 -0.876 RESID 95 (G): CA 44.382 44.382 45.532 -1.149 RESID 95 (G): H 8.256 8.256 8.223 0.033 RESID 96 (G): N 110.432 110.432 109.549 0.883 RESID 96 (G): C 171.826 171.826 172.185 -0.359 RESID 96 (G): CA 46.886 46.886 46.141 0.745 RESID 96 (G): H 9.005 9.005 8.653 0.352 RESID 97 (A): N 117.509 117.509 123.240 -5.731 RESID 97 (A): C 176.928 176.928 175.941 0.987 RESID 97 (A): CA 49.401 49.401 49.970 -0.569 RESID 97 (A): CB 23.425 23.425 21.872 1.553 RESID 97 (A): H 8.039 8.039 8.222 -0.183 RESID 98 (T): N 118.891 118.891 115.681 3.210 RESID 98 (T): C 172.492 172.492 173.123 -0.631 RESID 98 (T): CA 61.730 61.730 61.825 -0.095 RESID 98 (T): CB 73.046 73.046 71.294 1.752 RESID 98 (T): H 8.379 8.379 8.081 0.298 RESID 99 (L): N 124.958 124.958 124.697 0.261 RESID 99 (L): C 175.753 175.753 174.813 0.940 RESID 99 (L): CA 53.474 53.474 55.011 -1.537 RESID 99 (L): CB 47.243 47.243 45.861 1.382 RESID 99 (L): H 8.880 8.880 8.927 -0.047 RESID 100 (G): N 106.645 106.645 109.480 -2.835 RESID 100 (G): C 169.886 169.886 172.429 -2.543 RESID 100 (G): CA 46.631 46.631 43.170 3.461 RESID 100 (G): H 8.635 8.635 7.400 1.235 RESID 101 (L): N 121.823 121.823 119.985 1.838 RESID 101 (L): C 174.876 174.876 174.798 0.078 RESID 101 (L): CA 53.071 53.071 54.377 -1.306 RESID 101 (L): CB 46.646 46.646 46.717 -0.071 RESID 101 (L): H 9.088 9.088 8.475 0.613 RESID 102 (V): N 118.857 118.857 119.669 -0.812 RESID 102 (V): C 174.015 174.015 174.010 0.005 RESID 102 (V): CA 59.666 59.666 60.190 -0.524 RESID 102 (V): CB 35.406 35.406 32.861 2.545 RESID 102 (V): H 8.291 8.291 8.315 -0.024 RESID 103 (K): N 126.552 126.552 127.117 -0.565 RESID 103 (K): C 174.712 174.712 174.189 0.523 RESID 103 (K): CA 54.433 54.433 55.251 -0.818 RESID 103 (K): CB 35.733 35.733 36.533 -0.800 RESID 103 (K): H 9.141 9.141 8.079 1.062 RESID 104 (L): N 129.605 129.605 123.263 6.342 RESID 104 (L): C 175.344 175.344 175.740 -0.396 RESID 104 (L): CA 53.492 53.492 53.987 -0.495 RESID 104 (L): CB 45.004 45.004 44.972 0.032 RESID 104 (L): H 8.921 8.921 8.393 0.528 RESID 105 (E): C 174.715 174.715 174.886 -0.171 RESID 105 (E): CA 54.626 54.626 55.404 -0.778 RESID 105 (E): CB 33.055 33.055 31.974 1.081 RESID 106 (Q): N 121.991 121.991 121.976 0.015 RESID 106 (Q): C 175.002 175.002 175.300 -0.298 RESID 106 (Q): CA 54.679 54.679 55.053 -0.374 RESID 106 (Q): CB 30.252 30.252 31.381 -1.129 RESID 106 (Q): H 8.532 8.532 8.471 0.061 RESID 107 (D): N 123.884 123.884 124.339 -0.455 RESID 107 (D): C 176.352 176.352 175.811 0.541 RESID 107 (D): CA 54.108 54.108 54.901 -0.793 RESID 107 (D): CB 41.448 41.448 40.852 0.596 RESID 107 (D): H 8.414 8.414 8.620 -0.206 RESID 108 (G): N 110.294 110.294 111.476 -1.182 RESID 108 (G): C 174.111 174.111 173.252 0.859 RESID 108 (G): CA 44.992 44.992 45.236 -0.244 RESID 108 (G): H 8.226 8.226 8.288 -0.062 RESID 109 (K): N 121.045 121.045 120.975 0.070 RESID 109 (K): C 176.988 176.988 175.500 1.488 RESID 109 (K): CA 56.243 56.243 56.826 -0.583 RESID 109 (K): CB 31.957 31.957 32.599 -0.642 RESID 109 (K): H 8.130 8.130 8.473 -0.343 RESID 110 (G): N 109.975 109.975 111.531 -1.556 RESID 110 (G): C 173.856 173.856 172.793 1.063 RESID 110 (G): CA 44.969 44.969 45.294 -0.325 RESID 110 (G): H 8.313 8.313 8.216 0.096 RESID 111 (F): N 119.873 119.873 122.899 -3.026 RESID 111 (F): C 175.195 175.195 174.959 0.236 RESID 111 (F): CA 57.334 57.334 57.510 -0.176 RESID 111 (F): CB 39.311 39.311 39.072 0.239 RESID 111 (F): H 7.848 7.848 8.448 -0.600 RESID 112 (K): N 122.900 122.900 124.544 -1.644 RESID 112 (K): C 175.898 175.898 175.985 -0.087 RESID 112 (K): CA 55.928 55.928 56.075 -0.147 RESID 112 (K): CB 32.741 32.741 33.991 -1.250 RESID 112 (K): H 8.073 8.073 8.283 -0.210 RESID 113 (R): N 123.302 123.302 120.694 2.608 RESID 113 (R): C 175.762 175.762 175.028 0.734 RESID 113 (R): CA 55.877 55.877 56.148 -0.271 RESID 113 (R): CB 30.678 30.678 31.625 -0.947 RESID 113 (R): H 8.277 8.277 8.505 -0.228 RESID 114 (D): N 122.193 122.193 119.494 2.699 RESID 114 (D): C 175.875 175.875 175.543 0.332 RESID 114 (D): CA 54.219 54.219 53.944 0.275 RESID 114 (D): CB 41.279 41.279 41.733 -0.454 RESID 114 (D): H 8.300 8.300 8.091 0.209 RESID 115 (S): N 114.844 114.844 119.399 -4.555 RESID 115 (S): C 173.567 173.567 173.855 -0.288 RESID 115 (S): CA 57.538 57.538 59.217 -1.679 RESID 115 (S): CB 64.306 64.306 64.749 -0.443 RESID 115 (S): H 8.071 8.071 8.656 -0.585 RESID 116 (D): N 122.371 122.371 121.299 1.072 RESID 116 (D): C 175.096 175.096 174.395 0.701 RESID 116 (D): CA 53.960 53.960 53.980 -0.020 RESID 116 (D): CB 42.394 42.394 41.707 0.687 RESID 116 (D): H 8.400 8.400 8.459 -0.059 RESID 117 (V): N 120.462 120.462 122.168 -1.706 RESID 117 (V): C 175.349 175.349 176.234 -0.885 RESID 117 (V): CA 60.785 60.785 61.752 -0.967 RESID 117 (V): CB 33.507 33.507 30.602 2.905 RESID 117 (V): H 8.014 8.014 7.764 0.250 RESID 118 (G): N 112.807 112.807 115.256 -2.449 RESID 118 (G): C 172.079 172.079 172.488 -0.409 RESID 118 (G): CA 43.255 43.255 43.541 -0.285 RESID 118 (G): H 8.871 8.871 8.623 0.248 RESID 119 (Y): N 117.704 117.704 120.484 -2.780 RESID 119 (Y): C 175.024 175.024 174.352 0.672 RESID 119 (Y): CA 55.968 55.968 57.102 -1.134 RESID 119 (Y): CB 41.089 41.089 41.633 -0.544 RESID 119 (Y): H 8.406 8.406 8.124 0.282 RESID 120 (A): N 122.050 122.050 126.323 -4.273 RESID 120 (A): C 175.218 175.218 175.712 -0.494 RESID 120 (A): CA 49.661 49.661 49.927 -0.266 RESID 120 (A): CB 23.187 23.187 21.203 1.984 RESID 120 (A): H 8.605 8.605 8.043 0.562 RESID 121 (A): N 119.839 119.839 125.153 -5.314 RESID 121 (A): C 175.881 175.881 175.931 -0.050 RESID 121 (A): CA 50.340 50.340 51.735 -1.395 RESID 121 (A): CB 22.465 22.465 22.099 0.366 RESID 121 (A): H 8.476 8.476 8.119 0.357 RESID 122 (G): N 107.807 107.807 110.186 -2.379 RESID 122 (G): C 171.191 171.191 172.083 -0.892 RESID 122 (G): CA 46.065 46.065 46.177 -0.112 RESID 122 (G): H 8.931 8.931 8.552 0.379 RESID 123 (L): N 118.400 118.400 119.843 -1.443 RESID 123 (L): C 174.684 174.684 174.059 0.625 RESID 123 (L): CA 53.227 53.227 55.091 -1.864 RESID 123 (L): CB 48.385 48.385 47.659 0.726 RESID 123 (L): H 8.351 8.351 8.929 -0.578 RESID 124 (Q): N 113.455 113.455 119.281 -5.826 RESID 124 (Q): C 173.895 173.895 173.696 0.199 RESID 124 (Q): CA 54.004 54.004 54.287 -0.283 RESID 124 (Q): CB 28.135 28.135 33.352 -5.217 RESID 124 (Q): H 8.159 8.159 8.171 -0.012 RESID 125 (A): N 118.711 118.711 122.135 -3.424 RESID 125 (A): C 174.962 174.962 174.747 0.215 RESID 125 (A): CA 50.796 50.796 52.396 -1.600 RESID 125 (A): CB 22.006 22.006 21.648 0.358 RESID 125 (A): H 8.638 8.638 8.286 0.352 RESID 126 (G): N 103.783 103.783 107.170 -3.387 RESID 126 (G): C 170.390 170.390 171.041 -0.651 RESID 126 (G): CA 46.410 46.410 44.819 1.591 RESID 126 (G): H 7.103 7.103 7.497 -0.394 RESID 127 (I): N 118.306 118.306 114.712 3.594 RESID 127 (I): C 172.353 172.353 174.021 -1.668 RESID 127 (I): CA 58.593 58.593 60.397 -1.804 RESID 127 (I): CB 42.164 42.164 41.088 1.076 RESID 127 (I): H 8.564 8.564 7.913 0.651 RESID 128 (L): N 129.339 129.339 127.641 1.698 RESID 128 (L): C 173.613 173.613 175.800 -2.187 RESID 128 (L): CA 53.528 53.528 53.791 -0.263 RESID 128 (L): CB 46.804 46.804 43.322 3.482 RESID 128 (L): H 9.236 9.236 8.288 0.948 RESID 129 (Q): N 126.801 126.801 127.234 -0.433 RESID 129 (Q): C 175.093 175.093 175.202 -0.109 RESID 129 (Q): CA 53.194 53.194 54.690 -1.496 RESID 129 (Q): CB 30.947 30.947 30.696 0.251 RESID 129 (Q): H 9.352 9.352 8.908 0.444 RESID 130 (E): N 126.822 126.822 125.514 1.308 RESID 130 (E): C 176.651 176.651 175.655 0.996 RESID 130 (E): CA 56.181 56.181 56.771 -0.590 RESID 130 (E): CB 27.761 27.761 31.036 -3.275 RESID 130 (E): H 8.518 8.518 8.318 0.200 RESID 131 (L): N 126.031 126.031 124.570 1.461 RESID 131 (L): C 176.044 176.044 176.849 -0.805 RESID 131 (L): CA 55.175 55.175 55.603 -0.428 RESID 131 (L): CB 43.855 43.855 44.139 -0.284 RESID 131 (L): H 8.708 8.708 8.535 0.173 RESID 132 (S): N 113.049 113.049 113.196 -0.147 RESID 132 (S): C 174.092 174.092 173.529 0.563 RESID 132 (S): CA 55.993 55.993 57.984 -1.991 RESID 132 (S): CB 64.945 64.945 64.411 0.534 RESID 132 (S): H 8.282 8.282 7.609 0.673 RESID 133 (K): C 176.346 176.346 175.461 0.885 RESID 133 (K): CA 58.497 58.497 56.174 2.323 RESID 133 (K): CB 31.009 31.009 30.267 0.742 RESID 134 (N): N 110.795 110.795 115.102 -4.307 RESID 134 (N): C 173.897 173.897 172.934 0.963 RESID 134 (N): CA 53.578 53.578 54.131 -0.553 RESID 134 (N): CB 40.830 40.830 40.420 0.410 RESID 134 (N): H 7.761 7.761 7.988 -0.227 RESID 135 (A): N 122.181 122.181 122.067 0.114 RESID 135 (A): C 176.250 176.250 175.856 0.394 RESID 135 (A): CA 51.157 51.157 51.414 -0.257 RESID 135 (A): CB 22.133 22.133 19.965 2.168 RESID 135 (A): H 7.562 7.562 7.881 -0.319 RESID 136 (S): N 114.617 114.617 117.742 -3.125 RESID 136 (S): C 172.507 172.507 173.313 -0.806 RESID 136 (S): CA 56.164 56.164 56.881 -0.717 RESID 136 (S): CB 66.255 66.255 66.726 -0.471 RESID 136 (S): H 8.717 8.717 7.972 0.745 RESID 137 (I): N 114.495 114.495 120.964 -6.469 RESID 137 (I): C 173.136 173.136 174.138 -1.002 RESID 137 (I): CA 58.420 58.420 60.329 -1.909 RESID 137 (I): CB 42.700 42.700 42.187 0.513 RESID 137 (I): H 8.592 8.592 8.593 -0.001 RESID 138 (E): N 122.016 122.016 124.722 -2.706 RESID 138 (E): C 173.792 173.792 175.618 -1.826 RESID 138 (E): CA 53.537 53.537 54.509 -0.972 RESID 138 (E): CB 35.118 35.118 32.120 2.998 RESID 138 (E): H 8.902 8.902 8.753 0.149 RESID 139 (G): N 107.847 107.847 110.098 -2.251 RESID 139 (G): C 171.817 171.817 172.875 -1.058 RESID 139 (G): CA 44.070 44.070 45.377 -1.307 RESID 139 (G): H 8.485 8.485 8.198 0.287 RESID 140 (G): N 108.290 108.290 111.734 -3.444 RESID 140 (G): C 169.172 169.172 171.877 -2.705 RESID 140 (G): CA 45.714 45.714 45.393 0.321 RESID 140 (G): H 7.841 7.841 8.620 -0.779 RESID 141 (Y): N 119.674 119.674 117.253 2.421 RESID 141 (Y): C 173.643 173.643 173.340 0.303 RESID 141 (Y): CA 55.179 55.179 56.955 -1.776 RESID 141 (Y): CB 43.144 43.144 43.636 -0.492 RESID 141 (Y): H 8.726 8.726 8.928 -0.202 RESID 142 (R): N 125.021 125.021 119.531 5.490 RESID 142 (R): C 173.533 173.533 173.370 0.163 RESID 142 (R): CA 53.813 53.813 55.013 -1.200 RESID 142 (R): CB 33.239 33.239 34.510 -1.271 RESID 142 (R): H 8.502 8.502 7.739 0.763 RESID 143 (Y): N 128.805 128.805 122.059 6.746 RESID 143 (Y): C 173.475 173.475 174.469 -0.994 RESID 143 (Y): CA 56.428 56.428 56.479 -0.051 RESID 143 (Y): CB 41.642 41.642 40.005 1.637 RESID 143 (Y): H 8.978 8.978 8.908 0.070 RESID 144 (L): N 125.513 125.513 118.916 6.597 RESID 144 (L): C 175.370 175.370 174.544 0.826 RESID 144 (L): CA 52.893 52.893 54.133 -1.240 RESID 144 (L): CB 45.924 45.924 46.064 -0.140 RESID 144 (L): H 8.117 8.117 8.346 -0.229 RESID 145 (R): N 122.193 122.193 116.233 5.960 RESID 145 (R): C 175.452 175.452 174.752 0.700 RESID 145 (R): CA 54.077 54.077 54.836 -0.759 RESID 145 (R): CB 31.377 31.377 33.206 -1.829 RESID 145 (R): H 8.810 8.810 8.546 0.264 RESID 146 (T): C 172.708 172.708 174.269 -1.561 RESID 146 (T): CA 59.117 59.117 61.107 -1.990 RESID 146 (T): CB 70.345 70.345 69.538 0.807 RESID 147 (N): N 120.236 120.236 124.549 -4.313 RESID 147 (N): C 175.341 175.341 175.254 0.087 RESID 147 (N): CA 51.880 51.880 52.817 -0.937 RESID 147 (N): CB 38.462 38.462 41.771 -3.309 RESID 147 (N): H 8.259 8.259 8.906 -0.647 RESID 148 (A): N 124.724 124.724 127.878 -3.154 RESID 148 (A): C 176.378 176.378 178.156 -1.778 RESID 148 (A): CA 52.179 52.179 54.529 -2.350 RESID 148 (A): CB 18.626 18.626 19.175 -0.549 RESID 148 (A): H 8.256 8.256 8.780 -0.524 RESID 149 (S): N 115.670 115.670 110.429 5.241 RESID 149 (S): C 174.123 174.123 173.208 0.915 RESID 149 (S): CA 57.281 57.281 58.357 -1.076 RESID 149 (S): CB 64.685 64.685 63.208 1.477 RESID 149 (S): H 8.372 8.372 8.100 0.272 RESID 150 (T): N 115.292 115.292 113.963 1.329 RESID 150 (T): C 173.858 173.858 173.646 0.212 RESID 150 (T): CA 61.189 61.189 61.656 -0.467 RESID 150 (T): CB 69.105 69.105 70.656 -1.550 RESID 150 (T): H 8.228 8.228 7.541 0.687 RESID 151 (E): N 123.244 123.244 119.980 3.264 RESID 151 (E): C 176.121 176.121 176.254 -0.133 RESID 151 (E): CA 56.002 56.002 56.824 -0.822 RESID 151 (E): CB 29.931 29.931 30.822 -0.891 RESID 151 (E): H 8.186 8.186 8.596 -0.410 RESID 152 (M): N 121.600 121.600 120.050 1.550 RESID 152 (M): C 175.810 175.810 175.144 0.666 RESID 152 (M): CA 55.254 55.254 55.897 -0.643 RESID 152 (M): CB 33.247 33.247 31.204 2.043 RESID 152 (M): H 8.248 8.248 8.246 0.002 RESID 153 (T): N 117.486 117.486 113.538 3.948 RESID 153 (T): C 172.907 172.907 173.586 -0.679 RESID 153 (T): CA 59.365 59.365 60.591 -1.226 RESID 153 (T): CB 69.366 69.366 69.487 -0.121 RESID 153 (T): H 8.113 8.113 7.697 0.416 RESID 156 (G): C 174.620 174.620 174.827 -0.207 RESID 156 (G): CA 45.280 45.280 45.282 -0.002 RESID 157 (G): N 109.059 109.059 109.799 -0.740 RESID 157 (G): C 173.801 173.801 174.331 -0.530 RESID 157 (G): CA 44.929 44.929 46.127 -1.198 RESID 157 (G): H 8.175 8.175 8.309 -0.134 RESID 158 (N): N 118.630 118.630 117.238 1.392 RESID 158 (N): C 175.025 175.025 176.210 -1.185 RESID 158 (N): CA 52.791 52.791 54.139 -1.348 RESID 158 (N): CB 38.532 38.532 40.377 -1.845 RESID 158 (N): H 8.114 8.114 8.143 -0.029 RESID 159 (K): N 121.755 121.755 118.667 3.088 RESID 159 (K): C 176.361 176.361 175.507 0.854 RESID 159 (K): CA 56.472 56.472 56.715 -0.243 RESID 159 (K): CB 32.403 32.403 34.455 -2.052 RESID 159 (K): H 8.169 8.169 8.059 0.110 RESID 160 (L): N 123.084 123.084 119.133 3.951 RESID 160 (L): C 177.408 177.408 176.595 0.813 RESID 160 (L): CA 55.162 55.162 55.678 -0.516 RESID 160 (L): CB 42.690 42.690 44.250 -1.560 RESID 160 (L): H 8.173 8.173 7.993 0.180 RESID 161 (G): N 109.180 109.180 111.796 -2.616 RESID 161 (G): C 173.574 173.574 173.457 0.117 RESID 161 (G): CA 44.877 44.877 44.998 -0.121 RESID 161 (G): H 8.117 8.117 8.587 -0.470 RESID 162 (S): N 115.719 115.719 114.614 1.105 RESID 162 (S): C 173.715 173.715 173.741 -0.026 RESID 162 (S): CA 57.965 57.965 57.742 0.223 RESID 162 (S): CB 63.856 63.856 65.716 -1.860 RESID 162 (S): H 8.064 8.064 7.855 0.209 RESID 163 (L): N 123.433 123.433 125.467 -2.034 RESID 163 (L): C 175.609 175.609 177.272 -1.663 RESID 163 (L): CA 54.385 54.385 55.935 -1.550 RESID 163 (L): CB 43.046 43.046 43.321 -0.275 RESID 163 (L): H 8.282 8.282 8.811 -0.529 RESID 164 (D): N 122.223 122.223 117.727 4.496 RESID 164 (D): C 175.122 175.122 175.858 -0.736 RESID 164 (D): CA 53.400 53.400 55.345 -1.945 RESID 164 (D): CB 41.200 41.200 41.125 0.075 RESID 164 (D): H 8.356 8.356 8.152 0.204 RESID 167 (S): C 172.472 172.472 172.853 -0.381 RESID 167 (S): CA 56.760 56.760 57.329 -0.569 RESID 168 (S): N 115.939 115.939 115.368 0.571 RESID 168 (S): C 173.318 173.318 173.681 -0.363 RESID 168 (S): CA 56.763 56.763 57.295 -0.532 RESID 168 (S): CB 65.286 65.286 64.504 0.782 RESID 168 (S): H 8.678 8.678 8.633 0.045 RESID 169 (S): C 172.500 172.500 174.073 -1.573 RESID 169 (S): CA 56.569 56.569 58.178 -1.609 RESID 169 (S): CB 65.738 65.738 63.950 1.788 RESID 170 (Q): N 122.951 122.951 126.981 -4.030 RESID 170 (Q): C 174.697 174.697 174.654 0.043 RESID 170 (Q): CA 54.038 54.038 54.862 -0.824 RESID 170 (Q): CB 32.383 32.383 33.085 -0.702 RESID 170 (Q): H 8.745 8.745 8.142 0.603 RESID 171 (F): N 125.628 125.628 120.115 5.513 RESID 171 (F): C 174.628 174.628 174.676 -0.048 RESID 171 (F): CA 56.200 56.200 56.591 -0.391 RESID 171 (F): CB 41.552 41.552 42.691 -1.139 RESID 171 (F): H 7.771 7.771 8.760 -0.989 RESID 172 (Y): N 121.558 121.558 121.945 -0.387 RESID 172 (Y): C 171.727 171.727 174.174 -2.447 RESID 172 (Y): CA 56.046 56.046 57.340 -1.294 RESID 172 (Y): CB 42.439 42.439 41.948 0.491 RESID 172 (Y): H 8.696 8.696 9.135 -0.439 RESID 173 (L): N 119.230 119.230 126.104 -6.874 RESID 173 (L): C 176.352 176.352 174.986 1.366 RESID 173 (L): CA 52.743 52.743 54.701 -1.958 RESID 173 (L): CB 46.537 46.537 46.330 0.207 RESID 173 (L): H 8.971 8.971 8.276 0.695 RESID 174 (G): N 107.248 107.248 110.452 -3.204 RESID 174 (G): C 170.680 170.680 172.084 -1.404 RESID 174 (G): CA 44.920 44.920 46.155 -1.235 RESID 174 (G): H 9.085 9.085 9.095 -0.010 RESID 175 (A): N 121.461 121.461 121.683 -0.222 RESID 175 (A): C 174.546 174.546 175.571 -1.025 RESID 175 (A): CA 50.312 50.312 49.953 0.359 RESID 175 (A): CB 21.643 21.643 22.275 -0.632 RESID 175 (A): H 8.575 8.575 8.005 0.570 RESID 176 (N): N 117.370 117.370 116.865 0.505 RESID 176 (N): C 173.370 173.370 172.847 0.523 RESID 176 (N): CA 51.599 51.599 53.721 -2.122 RESID 176 (N): CB 41.957 41.957 42.982 -1.025 RESID 176 (N): H 8.762 8.762 8.401 0.361 RESID 177 (Y): N 122.724 122.724 123.093 -0.369 RESID 177 (Y): C 173.924 173.924 175.987 -2.063 RESID 177 (Y): CA 56.438 56.438 57.060 -0.622 RESID 177 (Y): CB 42.401 42.401 40.261 2.140 RESID 177 (Y): H 9.570 9.570 8.742 0.828 RESID 178 (K): N 127.067 127.067 124.198 2.869 RESID 178 (K): C 174.336 174.336 174.876 -0.540 RESID 178 (K): CA 54.243 54.243 55.338 -1.095 RESID 178 (K): CB 33.951 33.951 33.609 0.342 RESID 178 (K): H 8.284 8.284 8.369 -0.085 N HA C CA CB H RESID 4 (N): 5.690 ----- 0.458 -0.291 -2.533 0.320 RESID 5 (F): -2.923 ----- -1.334 -1.508 -0.729 0.661 RESID 6 (V): -1.804 ----- -0.366 -1.994 1.512 0.306 RESID 7 (G): -3.023 ----- -1.284 0.959 ----- -0.008 RESID 8 (L): 0.448 ----- -0.467 -1.247 1.995 0.593 RESID 9 (T): -5.562 ----- -0.059 -2.581 0.391 0.997 RESID 10 (W): -7.506 ----- -0.637 0.817 -1.135 0.880 RESID 11 (G): -0.510 ----- -1.051 1.184 ----- -0.417 RESID 12 (E): -8.016 ----- 0.467 -2.709 0.315 0.095 RESID 13 (T): 4.008 ----- 0.611 0.326 -1.650 0.495 RESID 14 (S): 3.467 ----- 0.952 -1.636 0.088 0.649 RESID 15 (N): 3.478 ----- 0.908 -1.647 -1.797 0.105 RESID 16 (N): 0.134 ----- 0.739 -0.560 0.692 -0.175 RESID 21 (K): ----- ----- -0.115 -0.137 ----- ----- RESID 22 (S): -0.099 ----- 1.061 0.069 -0.164 0.177 RESID 23 (L): -0.015 ----- 1.857 0.482 -1.774 -0.383 RESID 24 (N): 0.199 ----- 0.356 0.235 -2.255 -0.395 RESID 25 (R): -0.369 ----- 0.716 0.360 0.344 -0.536 RESID 26 (N): 2.806 ----- 1.145 -0.347 -1.962 0.299 RESID 27 (L): -1.181 ----- 0.826 1.005 -0.179 0.029 RESID 28 (N): -2.338 ----- -0.344 0.535 -1.597 -0.345 RESID 29 (S): -0.568 ----- -0.235 -3.518 0.644 -0.824 RESID 30 (P): ----- ----- 0.685 0.491 0.095 ----- RESID 31 (N): -2.992 ----- -0.190 0.558 -2.457 -0.238 RESID 32 (L): 0.031 ----- -0.121 -0.331 1.269 -0.616 RESID 33 (D): -2.956 ----- 0.285 0.334 -0.568 -0.058 RESID 34 (K): 2.370 ----- 0.810 -1.799 2.339 -0.654 RESID 35 (V): 5.249 ----- -0.946 -1.089 -0.520 -0.221 RESID 36 (I): 2.987 ----- 0.150 -0.473 1.493 -0.335 RESID 37 (D): -0.800 ----- -0.960 -0.913 -0.164 -0.836 RESID 38 (N): 4.255 ----- 0.381 0.057 -1.944 0.187 RESID 39 (T): 0.312 ----- 0.721 0.773 -0.187 0.089 RESID 40 (G): 8.105 ----- 0.522 0.618 ----- 0.627 RESID 41 (T): 3.309 ----- -0.534 0.607 1.418 0.094 RESID 42 (W): 1.802 ----- 0.360 1.299 0.998 -0.225 RESID 43 (G): -0.964 ----- -0.180 -0.830 ----- 1.090 RESID 44 (I): 2.462 ----- -1.396 -0.925 0.718 1.117 RESID 45 (R): -0.183 ----- 0.299 -1.211 -0.870 -0.185 RESID 46 (A): -8.636 ----- 0.462 -1.438 -0.066 -0.676 RESID 47 (G): -2.382 ----- -0.658 1.194 ----- -1.040 RESID 48 (Q): -1.662 ----- -1.070 -0.560 0.919 0.513 RESID 49 (Q): -4.365 ----- -1.305 -1.995 -0.540 0.091 RESID 50 (F): 1.609 ----- 1.004 -1.366 -2.678 -0.142 RESID 51 (E): 2.156 ----- 1.929 1.734 -0.967 0.635 RESID 52 (Q): -6.808 ----- 1.461 0.701 -1.559 -0.257 RESID 53 (G): 4.948 ----- -3.041 0.758 ----- -0.897 RESID 54 (R): -9.458 ----- -1.242 0.162 -3.268 -0.752 RESID 55 (Y): -7.907 ----- 1.108 -0.696 0.763 -0.198 RESID 56 (Y): -8.742 ----- 0.068 -0.677 -2.012 0.324 RESID 57 (A): -2.754 ----- -0.165 -0.904 -0.729 0.925 RESID 58 (T): 0.667 ----- -0.200 0.630 0.275 0.909 RESID 59 (Y): 0.490 ----- -1.330 -0.783 3.045 0.661 RESID 60 (E): 1.285 ----- -1.409 -2.104 1.416 -0.469 RESID 61 (N): 2.125 ----- -0.487 -0.064 ----- 0.036 RESID 62 (I): ----- ----- -0.184 1.047 3.939 ----- RESID 63 (S): -1.477 ----- -0.454 -0.666 0.811 -0.431 RESID 64 (D): -2.808 ----- 1.173 -0.977 -2.240 0.077 RESID 65 (T): -0.246 ----- -0.018 -1.268 -0.767 0.227 RESID 66 (S): 0.471 ----- ----- -1.039 0.665 0.175 RESID 67 (S): ----- ----- 0.897 0.187 ----- ----- RESID 68 (G): 0.121 ----- 0.594 0.816 ----- 0.477 RESID 69 (N): -2.043 ----- -0.976 -1.196 0.784 -0.574 RESID 73 (Q): ----- ----- -0.813 -0.947 ----- ----- RESID 74 (Q): 6.273 ----- -0.587 -1.256 -0.136 0.480 RESID 75 (N): 0.205 ----- -0.033 -2.885 -1.019 0.113 RESID 76 (L): -0.302 ----- -0.629 -0.676 0.922 0.336 RESID 77 (L): -0.512 ----- 0.353 -0.984 0.012 1.341 RESID 78 (G): -3.244 ----- -0.550 -1.300 ----- 1.433 RESID 79 (S): -1.682 ----- -1.275 0.243 -0.892 0.244 RESID 80 (Y): -0.695 ----- -0.566 -2.048 2.067 -0.568 RESID 81 (D): -2.806 ----- -0.451 -0.156 -0.097 -0.221 RESID 82 (A): -0.865 ----- 0.638 -0.893 0.490 0.695 RESID 83 (F): -6.424 ----- 2.288 -2.840 0.817 -0.913 RESID 84 (L): 2.510 ----- -0.898 -0.787 -1.085 1.256 RESID 85 (P): ----- ----- -0.218 -0.013 -0.118 ----- RESID 86 (I): -7.898 ----- -0.020 -0.347 2.889 0.355 RESID 87 (G): -3.103 ----- 0.336 0.025 ----- -0.323 RESID 88 (D): 2.704 ----- 1.240 -1.511 0.042 -0.106 RESID 89 (N): -1.103 ----- 1.169 -0.460 -0.069 -0.072 RESID 90 (N): -1.057 ----- -1.305 0.668 -2.164 0.335 RESID 91 (T): 2.875 ----- 0.050 0.381 -1.168 -0.488 RESID 92 (K): 0.792 ----- -0.611 -0.577 1.074 0.653 RESID 93 (L): -6.027 ----- 0.872 -0.982 1.407 0.524 RESID 94 (F): -3.445 ----- -1.976 0.769 2.004 1.194 RESID 95 (G): -0.760 ----- -0.876 -1.149 ----- 0.033 RESID 96 (G): 0.883 ----- -0.359 0.745 ----- 0.352 RESID 97 (A): -5.731 ----- 0.987 -0.569 1.553 -0.183 RESID 98 (T): 3.210 ----- -0.631 -0.095 1.752 0.298 RESID 99 (L): 0.261 ----- 0.940 -1.537 1.382 -0.047 RESID 100 (G): -2.835 ----- -2.543 3.461 ----- 1.235 RESID 101 (L): 1.838 ----- 0.078 -1.306 -0.071 0.613 RESID 102 (V): -0.812 ----- 0.005 -0.524 2.545 -0.024 RESID 103 (K): -0.565 ----- 0.523 -0.818 -0.800 1.062 RESID 104 (L): 6.342 ----- -0.396 -0.495 0.032 0.528 RESID 105 (E): ----- ----- -0.171 -0.778 1.081 ----- RESID 106 (Q): 0.015 ----- -0.298 -0.374 -1.129 0.061 RESID 107 (D): -0.455 ----- 0.541 -0.793 0.596 -0.206 RESID 108 (G): -1.182 ----- 0.859 -0.244 ----- -0.062 RESID 109 (K): 0.070 ----- 1.488 -0.583 -0.642 -0.343 RESID 110 (G): -1.556 ----- 1.063 -0.325 ----- 0.096 RESID 111 (F): -3.026 ----- 0.236 -0.176 0.239 -0.600 RESID 112 (K): -1.644 ----- -0.087 -0.147 -1.250 -0.210 RESID 113 (R): 2.608 ----- 0.734 -0.271 -0.947 -0.228 RESID 114 (D): 2.699 ----- 0.332 0.275 -0.454 0.209 RESID 115 (S): -4.555 ----- -0.288 -1.679 -0.443 -0.585 RESID 116 (D): 1.072 ----- 0.701 -0.020 0.687 -0.059 RESID 117 (V): -1.706 ----- -0.885 -0.967 2.905 0.250 RESID 118 (G): -2.449 ----- -0.409 -0.285 ----- 0.248 RESID 119 (Y): -2.780 ----- 0.672 -1.134 -0.544 0.282 RESID 120 (A): -4.273 ----- -0.494 -0.266 1.984 0.562 RESID 121 (A): -5.314 ----- -0.050 -1.395 0.366 0.357 RESID 122 (G): -2.379 ----- -0.892 -0.112 ----- 0.379 RESID 123 (L): -1.443 ----- 0.625 -1.864 0.726 -0.578 RESID 124 (Q): -5.826 ----- 0.199 -0.283 -5.217 -0.012 RESID 125 (A): -3.424 ----- 0.215 -1.600 0.358 0.352 RESID 126 (G): -3.387 ----- -0.651 1.591 ----- -0.394 RESID 127 (I): 3.594 ----- -1.668 -1.804 1.076 0.651 RESID 128 (L): 1.698 ----- -2.187 -0.263 3.482 0.948 RESID 129 (Q): -0.433 ----- -0.109 -1.496 0.251 0.444 RESID 130 (E): 1.308 ----- 0.996 -0.590 -3.275 0.200 RESID 131 (L): 1.461 ----- -0.805 -0.428 -0.284 0.173 RESID 132 (S): -0.147 ----- 0.563 -1.991 0.534 0.673 RESID 133 (K): ----- ----- 0.885 2.323 0.742 ----- RESID 134 (N): -4.307 ----- 0.963 -0.553 0.410 -0.227 RESID 135 (A): 0.114 ----- 0.394 -0.257 2.168 -0.319 RESID 136 (S): -3.125 ----- -0.806 -0.717 -0.471 0.745 RESID 137 (I): -6.469 ----- -1.002 -1.909 0.513 -0.001 RESID 138 (E): -2.706 ----- -1.826 -0.972 2.998 0.149 RESID 139 (G): -2.251 ----- -1.058 -1.307 ----- 0.287 RESID 140 (G): -3.444 ----- -2.705 0.321 ----- -0.779 RESID 141 (Y): 2.421 ----- 0.303 -1.776 -0.492 -0.202 RESID 142 (R): 5.490 ----- 0.163 -1.200 -1.271 0.763 RESID 143 (Y): 6.746 ----- -0.994 -0.051 1.637 0.070 RESID 144 (L): 6.597 ----- 0.826 -1.240 -0.140 -0.229 RESID 145 (R): 5.960 ----- 0.700 -0.759 -1.829 0.264 RESID 146 (T): ----- ----- -1.561 -1.990 0.807 ----- RESID 147 (N): -4.313 ----- 0.087 -0.937 -3.309 -0.647 RESID 148 (A): -3.154 ----- -1.778 -2.350 -0.549 -0.524 RESID 149 (S): 5.241 ----- 0.915 -1.076 1.477 0.272 RESID 150 (T): 1.329 ----- 0.212 -0.467 -1.550 0.687 RESID 151 (E): 3.264 ----- -0.133 -0.822 -0.891 -0.410 RESID 152 (M): 1.550 ----- 0.666 -0.643 2.043 0.002 RESID 153 (T): 3.948 ----- -0.679 -1.226 -0.121 0.416 RESID 156 (G): ----- ----- -0.207 -0.002 ----- ----- RESID 157 (G): -0.740 ----- -0.530 -1.198 ----- -0.134 RESID 158 (N): 1.392 ----- -1.185 -1.348 -1.845 -0.029 RESID 159 (K): 3.088 ----- 0.854 -0.243 -2.052 0.110 RESID 160 (L): 3.951 ----- 0.813 -0.516 -1.560 0.180 RESID 161 (G): -2.616 ----- 0.117 -0.121 ----- -0.470 RESID 162 (S): 1.105 ----- -0.026 0.223 -1.860 0.209 RESID 163 (L): -2.034 ----- -1.663 -1.550 -0.275 -0.529 RESID 164 (D): 4.496 ----- -0.736 -1.945 0.075 0.204 RESID 167 (S): ----- ----- -0.381 -0.569 ----- ----- RESID 168 (S): 0.571 ----- -0.363 -0.532 0.782 0.045 RESID 169 (S): ----- ----- -1.573 -1.609 1.788 ----- RESID 170 (Q): -4.030 ----- 0.043 -0.824 -0.702 0.603 RESID 171 (F): 5.513 ----- -0.048 -0.391 -1.139 -0.989 RESID 172 (Y): -0.387 ----- -2.447 -1.294 0.491 -0.439 RESID 173 (L): -6.874 ----- 1.366 -1.958 0.207 0.695 RESID 174 (G): -3.204 ----- -1.404 -1.235 ----- -0.010 RESID 175 (A): -0.222 ----- -1.025 0.359 -0.632 0.570 RESID 176 (N): 0.505 ----- 0.523 -2.122 -1.025 0.361 RESID 177 (Y): -0.369 ----- -2.063 -0.622 2.140 0.828 RESID 178 (K): 2.869 ----- -0.540 -1.095 0.342 -0.085 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 153 Average Difference: 0.485 +/- 3.525 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 164 Average Difference: 0.125 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 165 Average Difference: 0.583 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 137 Average Difference: 0.032 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 153 Average Difference: -0.107 +/- 0.519 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 122.050 -2.283 RESID 3 (D): C 175.809 175.809 174.317 1.492 RESID 3 (D): CA 53.303 53.303 53.014 0.289 RESID 3 (D): CB 42.915 42.915 45.790 -2.875 RESID 3 (D): H 8.443 8.443 7.695 0.748 RESID 4 (N): N 123.667 123.667 118.131 5.536 RESID 4 (N): C 174.736 174.736 174.390 0.346 RESID 4 (N): CA 52.911 52.911 52.735 0.176 RESID 4 (N): CB 39.160 39.160 41.855 -2.695 RESID 4 (N): H 8.923 8.923 8.810 0.113 RESID 5 (F): N 118.447 118.447 118.050 0.397 RESID 5 (F): C 172.331 172.331 172.982 -0.651 RESID 5 (F): CA 56.052 56.052 56.217 -0.165 RESID 5 (F): CB 42.863 42.863 42.284 0.579 RESID 5 (F): H 8.910 8.910 8.822 0.088 RESID 6 (V): N 116.195 116.195 117.687 -1.492 RESID 6 (V): C 174.144 174.144 174.728 -0.584 RESID 6 (V): CA 58.529 58.529 62.286 -3.757 RESID 6 (V): CB 35.818 35.818 36.120 -0.302 RESID 6 (V): H 8.903 8.903 9.088 -0.185 RESID 7 (G): N 110.150 110.150 112.377 -2.227 RESID 7 (G): C 170.825 170.825 171.606 -0.781 RESID 7 (G): CA 46.218 46.218 45.167 1.050 RESID 7 (G): H 8.670 8.670 8.702 -0.032 RESID 8 (L): N 120.059 120.059 119.690 0.369 RESID 8 (L): C 175.596 175.596 174.723 0.873 RESID 8 (L): CA 52.933 52.933 53.926 -0.993 RESID 8 (L): CB 47.663 47.663 46.740 0.923 RESID 8 (L): H 8.562 8.562 7.720 0.842 RESID 9 (T): N 112.180 112.180 111.806 0.374 RESID 9 (T): C 172.942 172.942 172.432 0.510 RESID 9 (T): CA 59.539 59.539 61.180 -1.641 RESID 9 (T): CB 70.735 70.735 70.823 -0.088 RESID 9 (T): H 9.114 9.114 7.593 1.521 RESID 10 (W): N 121.476 121.476 124.058 -2.582 RESID 10 (W): C 174.622 174.622 175.901 -1.279 RESID 10 (W): CA 56.418 56.418 55.459 0.959 RESID 10 (W): CB 31.877 31.877 32.136 -0.259 RESID 10 (W): H 9.022 9.022 8.210 0.812 RESID 11 (G): N 112.750 112.750 111.203 1.547 RESID 11 (G): C 171.655 171.655 172.330 -0.675 RESID 11 (G): CA 44.940 44.940 43.680 1.260 RESID 11 (G): H 7.798 7.798 8.425 -0.627 RESID 12 (E): N 117.292 117.292 125.589 -8.297 RESID 12 (E): C 175.810 175.810 175.956 -0.146 RESID 12 (E): CA 53.743 53.743 54.873 -1.131 RESID 12 (E): CB 31.361 31.361 32.343 -0.982 RESID 12 (E): H 8.223 8.223 8.908 -0.685 RESID 13 (T): N 123.477 123.477 123.309 0.168 RESID 13 (T): C 174.233 174.233 173.857 0.376 RESID 13 (T): CA 61.872 61.872 63.216 -1.344 RESID 13 (T): CB 69.374 69.374 69.470 -0.096 RESID 13 (T): H 8.722 8.722 8.435 0.287 RESID 14 (S): N 122.220 122.220 121.626 0.594 RESID 14 (S): C 173.577 173.577 173.356 0.221 RESID 14 (S): CA 56.934 56.934 58.526 -1.591 RESID 14 (S): CB 64.249 64.249 63.888 0.361 RESID 14 (S): H 9.225 9.225 8.685 0.540 RESID 15 (N): N 125.159 125.159 123.300 1.859 RESID 15 (N): C 174.673 174.673 174.470 0.203 RESID 15 (N): CA 51.888 51.888 53.404 -1.516 RESID 15 (N): CB 39.777 39.777 39.248 0.529 RESID 15 (N): H 8.745 8.745 8.664 0.081 RESID 16 (N): N 120.330 120.330 119.403 0.927 RESID 16 (N): C 175.886 175.886 175.146 0.740 RESID 16 (N): CA 52.780 52.780 52.938 -0.158 RESID 16 (N): CB 38.595 38.595 38.989 -0.394 RESID 16 (N): H 8.494 8.494 7.912 0.582 RESID 21 (K): C 176.705 176.705 175.882 0.823 RESID 21 (K): CA 56.683 56.683 56.280 0.403 RESID 22 (S): N 115.966 115.966 114.658 1.308 RESID 22 (S): C 174.564 174.564 172.592 1.972 RESID 22 (S): CA 58.149 58.149 57.781 0.368 RESID 22 (S): CB 63.308 63.308 64.295 -0.987 RESID 22 (S): H 8.053 8.053 8.249 -0.196 RESID 23 (L): N 123.751 123.751 125.622 -1.871 RESID 23 (L): C 176.968 176.968 175.467 1.501 RESID 23 (L): CA 55.269 55.269 55.772 -0.503 RESID 23 (L): CB 42.334 42.334 43.673 -1.339 RESID 23 (L): H 8.006 8.006 8.529 -0.523 RESID 24 (N): N 118.937 118.937 121.673 -2.736 RESID 24 (N): C 175.119 175.119 176.057 -0.938 RESID 24 (N): CA 52.993 52.993 53.579 -0.586 RESID 24 (N): CB 38.255 38.255 39.715 -1.460 RESID 24 (N): H 8.136 8.136 8.672 -0.536 RESID 25 (R): N 121.500 121.500 119.060 2.440 RESID 25 (R): C 175.849 175.849 175.629 0.220 RESID 25 (R): CA 56.368 56.368 56.205 0.163 RESID 25 (R): CB 30.366 30.366 31.377 -1.010 RESID 25 (R): H 8.097 8.097 8.437 -0.340 RESID 26 (N): N 119.196 119.196 119.343 -0.147 RESID 26 (N): C 175.122 175.122 174.728 0.394 RESID 26 (N): CA 53.061 53.061 52.485 0.576 RESID 26 (N): CB 38.291 38.291 39.345 -1.054 RESID 26 (N): H 8.278 8.278 8.034 0.244 RESID 27 (L): N 122.352 122.352 122.487 -0.135 RESID 27 (L): C 176.903 176.903 176.416 0.487 RESID 27 (L): CA 55.326 55.326 55.102 0.224 RESID 27 (L): CB 42.186 42.186 42.777 -0.591 RESID 27 (L): H 7.992 7.992 8.305 -0.313 RESID 28 (N): N 118.444 118.444 119.584 -1.140 RESID 28 (N): C 174.754 174.754 174.384 0.370 RESID 28 (N): CA 52.960 52.960 52.889 0.070 RESID 28 (N): CB 38.419 38.419 39.241 -0.822 RESID 28 (N): H 8.216 8.216 8.423 -0.207 RESID 29 (S): N 116.471 116.471 117.999 -1.528 RESID 29 (S): C 172.778 172.778 173.253 -0.475 RESID 29 (S): CA 55.982 55.982 55.830 0.152 RESID 29 (S): CB 63.179 63.179 63.334 -0.155 RESID 29 (S): H 7.833 7.833 8.447 -0.614 RESID 30 (P): C 176.535 176.535 176.403 0.132 RESID 30 (P): CA 63.458 63.458 62.512 0.946 RESID 30 (P): CB 31.672 31.672 32.306 -0.634 RESID 31 (N): N 118.189 118.189 116.905 1.284 RESID 31 (N): C 175.075 175.075 175.457 -0.382 RESID 31 (N): CA 53.051 53.051 54.228 -1.177 RESID 31 (N): CB 38.277 38.277 38.805 -0.528 RESID 31 (N): H 8.231 8.231 8.457 -0.226 RESID 32 (L): N 122.838 122.838 122.636 0.202 RESID 32 (L): C 176.800 176.800 175.981 0.819 RESID 32 (L): CA 55.107 55.107 54.788 0.319 RESID 32 (L): CB 42.291 42.291 42.840 -0.549 RESID 32 (L): H 8.011 8.011 7.779 0.232 RESID 33 (D): N 120.740 120.740 122.858 -2.118 RESID 33 (D): C 175.863 175.863 176.431 -0.568 RESID 33 (D): CA 54.331 54.331 54.651 -0.320 RESID 33 (D): CB 40.758 40.758 41.763 -1.005 RESID 33 (D): H 8.151 8.151 8.601 -0.450 RESID 34 (K): N 120.746 120.746 122.513 -1.767 RESID 34 (K): C 175.912 175.912 175.609 0.303 RESID 34 (K): CA 55.865 55.865 55.537 0.328 RESID 34 (K): CB 32.738 32.738 32.112 0.626 RESID 34 (K): H 7.933 7.933 8.214 -0.281 RESID 35 (V): N 121.590 121.590 124.788 -3.198 RESID 35 (V): C 175.691 175.691 175.069 0.622 RESID 35 (V): CA 62.186 62.186 61.371 0.815 RESID 35 (V): CB 32.591 32.591 30.534 2.057 RESID 35 (V): H 7.995 7.995 8.413 -0.418 RESID 36 (I): N 124.025 124.025 121.355 2.670 RESID 36 (I): C 175.266 175.266 175.807 -0.541 RESID 36 (I): CA 60.495 60.495 61.453 -0.958 RESID 36 (I): CB 38.489 38.489 40.481 -1.992 RESID 36 (I): H 8.034 8.034 7.744 0.290 RESID 37 (D): N 125.860 125.860 125.985 -0.125 RESID 37 (D): C 175.014 175.014 176.303 -1.289 RESID 37 (D): CA 53.719 53.719 54.119 -0.400 RESID 37 (D): CB 41.755 41.755 41.058 0.697 RESID 37 (D): H 8.190 8.190 8.722 -0.532 RESID 38 (N): N 120.770 120.770 117.899 2.871 RESID 38 (N): C 174.821 174.821 174.489 0.332 RESID 38 (N): CA 53.157 53.157 53.762 -0.605 RESID 38 (N): CB 38.663 38.663 38.864 -0.201 RESID 38 (N): H 8.334 8.334 8.300 0.034 RESID 39 (T): N 115.976 115.976 110.765 5.211 RESID 39 (T): C 175.226 175.226 174.367 0.859 RESID 39 (T): CA 62.215 62.215 61.623 0.591 RESID 39 (T): CB 69.618 69.618 69.849 -0.231 RESID 39 (T): H 8.508 8.508 8.279 0.229 RESID 40 (G): N 115.818 115.818 110.741 5.077 RESID 40 (G): C 172.862 172.862 172.980 -0.118 RESID 40 (G): CA 46.168 46.168 44.609 1.559 RESID 40 (G): H 8.819 8.819 8.239 0.580 RESID 41 (T): N 119.787 119.787 115.229 4.558 RESID 41 (T): C 172.914 172.914 174.308 -1.394 RESID 41 (T): CA 61.321 61.321 61.104 0.217 RESID 41 (T): CB 71.499 71.499 70.291 1.208 RESID 41 (T): H 8.117 8.117 7.957 0.160 RESID 42 (W): N 128.090 128.090 128.889 -0.799 RESID 42 (W): C 174.627 174.627 176.671 -2.044 RESID 42 (W): CA 55.122 55.122 55.952 -0.830 RESID 42 (W): CB 31.905 31.905 30.098 1.807 RESID 42 (W): H 8.178 8.178 8.904 -0.726 RESID 43 (G): N 109.883 109.883 111.695 -1.812 RESID 43 (G): C 172.317 172.317 172.035 0.282 RESID 43 (G): CA 44.176 44.176 44.434 -0.258 RESID 43 (G): H 8.892 8.892 8.372 0.520 RESID 44 (I): N 118.005 118.005 119.323 -1.318 RESID 44 (I): C 173.071 173.071 173.264 -0.193 RESID 44 (I): CA 58.606 58.606 58.867 -0.261 RESID 44 (I): CB 42.130 42.130 41.909 0.221 RESID 44 (I): H 8.879 8.879 7.717 1.162 RESID 45 (R): N 120.855 120.855 122.874 -2.019 RESID 45 (R): C 174.942 174.942 174.326 0.616 RESID 45 (R): CA 52.889 52.889 54.198 -1.309 RESID 45 (R): CB 33.952 33.952 34.630 -0.678 RESID 45 (R): H 8.708 8.708 8.875 -0.167 RESID 46 (A): N 119.127 119.127 126.833 -7.706 RESID 46 (A): C 175.693 175.693 174.897 0.796 RESID 46 (A): CA 50.620 50.620 51.921 -1.301 RESID 46 (A): CB 21.782 21.782 21.562 0.220 RESID 46 (A): H 8.419 8.419 8.202 0.217 RESID 47 (G): N 107.350 107.350 109.436 -2.086 RESID 47 (G): C 171.353 171.353 171.393 -0.040 RESID 47 (G): CA 45.630 45.630 45.840 -0.210 RESID 47 (G): H 7.819 7.819 8.519 -0.700 RESID 48 (Q): N 118.061 118.061 118.574 -0.513 RESID 48 (Q): C 173.671 173.671 173.720 -0.049 RESID 48 (Q): CA 54.365 54.365 54.352 0.013 RESID 48 (Q): CB 32.912 32.912 32.596 0.316 RESID 48 (Q): H 8.483 8.483 8.193 0.290 RESID 49 (Q): N 122.691 122.691 119.923 2.768 RESID 49 (Q): C 173.291 173.291 174.739 -1.448 RESID 49 (Q): CA 54.593 54.593 54.475 0.118 RESID 49 (Q): CB 30.750 30.750 30.577 0.173 RESID 49 (Q): H 9.319 9.319 8.904 0.415 RESID 50 (F): N 126.379 126.379 126.148 0.231 RESID 50 (F): C 175.918 175.918 177.077 -1.159 RESID 50 (F): CA 55.013 55.013 57.108 -2.095 RESID 50 (F): CB 39.974 39.974 39.988 -0.014 RESID 50 (F): H 8.781 8.781 8.843 -0.062 RESID 51 (E): N 121.087 121.087 119.235 1.852 RESID 51 (E): C 178.452 178.452 176.697 1.755 RESID 51 (E): CA 60.435 60.435 58.679 1.756 RESID 51 (E): CB 28.686 28.686 29.372 -0.685 RESID 51 (E): H 8.975 8.975 8.940 0.035 RESID 52 (Q): N 111.198 111.198 118.167 -6.969 RESID 52 (Q): C 176.031 176.031 174.900 1.131 RESID 52 (Q): CA 55.836 55.836 54.644 1.192 RESID 52 (Q): CB 28.617 28.617 28.768 -0.151 RESID 52 (Q): H 7.955 7.955 8.092 -0.137 RESID 53 (G): N 110.800 110.800 107.469 3.331 RESID 53 (G): C 169.076 169.076 171.630 -2.554 RESID 53 (G): CA 45.303 45.303 45.424 -0.121 RESID 53 (G): H 6.696 6.696 7.426 -0.730 RESID 54 (R): N 111.857 111.857 120.544 -8.687 RESID 54 (R): C 172.397 172.397 174.220 -1.823 RESID 54 (R): CA 54.227 54.227 55.463 -1.236 RESID 54 (R): CB 31.755 31.755 33.915 -2.160 RESID 54 (R): H 8.216 8.216 8.605 -0.389 RESID 55 (Y): N 116.379 116.379 124.811 -8.432 RESID 55 (Y): C 175.461 175.461 175.416 0.045 RESID 55 (Y): CA 55.296 55.296 54.589 0.707 RESID 55 (Y): CB 41.539 41.539 41.906 -0.367 RESID 55 (Y): H 8.477 8.477 9.379 -0.902 RESID 56 (Y): N 114.651 114.651 114.378 0.273 RESID 56 (Y): C 173.431 173.431 172.862 0.569 RESID 56 (Y): CA 55.886 55.886 57.301 -1.415 RESID 56 (Y): CB 37.595 37.595 39.021 -1.426 RESID 56 (Y): H 8.221 8.221 8.065 0.156 RESID 57 (A): N 125.460 125.460 126.021 -0.561 RESID 57 (A): C 175.737 175.737 176.027 -0.290 RESID 57 (A): CA 49.148 49.148 50.302 -1.154 RESID 57 (A): CB 20.777 20.777 20.853 -0.076 RESID 57 (A): H 9.034 9.034 8.454 0.580 RESID 58 (T): N 116.923 116.923 118.316 -1.393 RESID 58 (T): C 173.462 173.462 173.593 -0.131 RESID 58 (T): CA 61.458 61.458 59.983 1.475 RESID 58 (T): CB 71.683 71.683 70.763 0.920 RESID 58 (T): H 8.907 8.907 8.645 0.262 RESID 59 (Y): N 126.784 126.784 127.637 -0.853 RESID 59 (Y): C 173.954 173.954 175.223 -1.269 RESID 59 (Y): CA 55.682 55.682 55.192 0.490 RESID 59 (Y): CB 41.320 41.320 38.249 3.071 RESID 59 (Y): H 8.974 8.974 7.895 1.079 RESID 60 (E): N 124.211 124.211 122.331 1.880 RESID 60 (E): C 173.989 173.989 175.832 -1.843 RESID 60 (E): CA 52.924 52.924 55.525 -2.601 RESID 60 (E): CB 33.742 33.742 33.440 0.302 RESID 60 (E): H 8.049 8.049 9.366 -1.317 RESID 61 (N): N 118.358 118.358 116.484 1.874 RESID 61 (N): C 173.609 173.609 174.024 -0.415 RESID 61 (N): CA 52.281 52.281 52.453 -0.172 RESID 61 (N): H 8.155 8.155 8.405 -0.250 RESID 62 (I): C 174.902 174.902 175.716 -0.814 RESID 62 (I): CA 60.980 60.980 60.869 0.111 RESID 62 (I): CB 40.772 40.772 38.868 1.904 RESID 63 (S): N 121.368 121.368 123.845 -2.477 RESID 63 (S): C 173.027 173.027 173.943 -0.916 RESID 63 (S): CA 57.295 57.295 57.576 -0.281 RESID 63 (S): CB 64.306 64.306 62.233 2.073 RESID 63 (S): H 8.339 8.339 8.875 -0.536 RESID 64 (D): N 124.300 124.300 122.920 1.380 RESID 64 (D): C 176.570 176.570 176.507 0.063 RESID 64 (D): CA 53.291 53.291 53.687 -0.396 RESID 64 (D): CB 42.484 42.484 42.791 -0.307 RESID 64 (D): H 8.596 8.596 7.696 0.900 RESID 65 (T): N 116.756 116.756 112.050 4.706 RESID 65 (T): C 175.975 175.975 174.730 1.245 RESID 65 (T): CA 61.608 61.608 61.683 -0.075 RESID 65 (T): CB 68.856 68.856 69.453 -0.597 RESID 65 (T): H 8.581 8.581 8.292 0.289 RESID 66 (S): N 119.276 119.276 116.560 2.716 RESID 66 (S): CA 59.728 59.728 60.377 -0.649 RESID 66 (S): CB 63.514 63.514 63.195 0.319 RESID 66 (S): H 8.492 8.492 8.421 0.071 RESID 67 (S): C 175.122 175.122 174.938 0.184 RESID 67 (S): CA 58.554 58.554 58.326 0.228 RESID 68 (G): N 110.266 110.266 110.179 0.087 RESID 68 (G): C 173.832 173.832 173.483 0.349 RESID 68 (G): CA 45.207 45.207 44.728 0.479 RESID 68 (G): H 8.184 8.184 8.336 -0.152 RESID 69 (N): N 118.584 118.584 120.262 -1.678 RESID 69 (N): C 174.239 174.239 174.905 -0.666 RESID 69 (N): CA 52.730 52.730 52.773 -0.043 RESID 69 (N): CB 38.938 38.938 41.305 -2.367 RESID 69 (N): H 7.972 7.972 8.190 -0.218 RESID 73 (Q): C 173.610 173.610 174.107 -0.497 RESID 73 (Q): CA 53.449 53.449 55.218 -1.769 RESID 74 (Q): N 123.659 123.659 119.841 3.818 RESID 74 (Q): C 173.276 173.276 174.138 -0.862 RESID 74 (Q): CA 53.544 53.544 54.661 -1.117 RESID 74 (Q): CB 34.344 34.344 32.615 1.729 RESID 74 (Q): H 8.697 8.697 8.255 0.442 RESID 75 (N): N 118.720 118.720 124.740 -6.020 RESID 75 (N): C 173.733 173.733 173.742 -0.009 RESID 75 (N): CA 50.269 50.269 52.575 -2.306 RESID 75 (N): CB 40.070 40.070 40.196 -0.126 RESID 75 (N): H 8.295 8.295 8.350 -0.055 RESID 76 (L): N 124.353 124.353 124.995 -0.642 RESID 76 (L): C 174.267 174.267 175.271 -1.004 RESID 76 (L): CA 53.916 53.916 54.018 -0.102 RESID 76 (L): CB 44.633 44.633 41.649 2.984 RESID 76 (L): H 8.847 8.847 7.988 0.859 RESID 77 (L): N 124.437 124.437 121.875 2.562 RESID 77 (L): C 175.188 175.188 175.479 -0.291 RESID 77 (L): CA 52.934 52.934 54.422 -1.488 RESID 77 (L): CB 45.115 45.115 45.907 -0.792 RESID 77 (L): H 9.222 9.222 8.226 0.996 RESID 78 (G): N 107.288 107.288 108.023 -0.735 RESID 78 (G): C 171.733 171.733 172.851 -1.118 RESID 78 (G): CA 44.160 44.160 43.816 0.344 RESID 78 (G): H 9.132 9.132 9.019 0.113 RESID 79 (S): N 117.437 117.437 121.743 -4.306 RESID 79 (S): C 171.279 171.279 172.913 -1.634 RESID 79 (S): CA 57.272 57.272 56.376 0.896 RESID 79 (S): CB 65.596 65.596 63.692 1.904 RESID 79 (S): H 8.210 8.210 7.984 0.226 RESID 80 (Y): N 122.901 122.901 124.473 -1.572 RESID 80 (Y): C 173.757 173.757 175.086 -1.329 RESID 80 (Y): CA 56.243 56.243 56.494 -0.251 RESID 80 (Y): CB 42.570 42.570 39.681 2.889 RESID 80 (Y): H 8.092 8.092 8.857 -0.765 RESID 81 (D): N 122.808 122.808 123.537 -0.729 RESID 81 (D): C 173.607 173.607 174.508 -0.901 RESID 81 (D): CA 52.665 52.665 53.223 -0.558 RESID 81 (D): CB 45.787 45.787 45.732 0.055 RESID 81 (D): H 8.268 8.268 9.245 -0.977 RESID 82 (A): N 121.201 121.201 122.475 -1.274 RESID 82 (A): C 177.094 177.094 176.429 0.665 RESID 82 (A): CA 49.745 49.745 50.738 -0.993 RESID 82 (A): CB 21.511 21.511 20.578 0.933 RESID 82 (A): H 8.931 8.931 8.549 0.382 RESID 83 (F): N 116.305 116.305 121.573 -5.268 RESID 83 (F): C 176.299 176.299 174.261 2.038 RESID 83 (F): CA 52.664 52.664 55.909 -3.245 RESID 83 (F): CB 42.121 42.121 41.258 0.863 RESID 83 (F): H 7.404 7.404 8.131 -0.727 RESID 84 (L): N 122.208 122.208 121.087 1.121 RESID 84 (L): C 173.599 173.599 174.473 -0.874 RESID 84 (L): CA 51.874 51.874 52.892 -1.018 RESID 84 (L): CB 45.366 45.366 46.368 -1.002 RESID 84 (L): H 9.049 9.049 7.958 1.091 RESID 85 (P): C 175.877 175.877 176.027 -0.150 RESID 85 (P): CA 63.041 63.041 63.451 -0.410 RESID 85 (P): CB 31.486 31.486 31.446 0.040 RESID 86 (I): N 119.588 119.588 125.692 -6.104 RESID 86 (I): C 175.749 175.749 175.015 0.734 RESID 86 (I): CA 59.267 59.267 61.137 -1.870 RESID 86 (I): CB 39.835 39.835 39.567 0.268 RESID 86 (I): H 8.205 8.205 8.052 0.153 RESID 87 (G): N 112.396 112.396 115.462 -3.066 RESID 87 (G): C 174.218 174.218 173.689 0.529 RESID 87 (G): CA 45.692 45.692 45.286 0.406 RESID 87 (G): H 8.364 8.364 8.703 -0.339 RESID 88 (D): N 122.109 122.109 119.333 2.776 RESID 88 (D): C 175.839 175.839 175.867 -0.028 RESID 88 (D): CA 53.535 53.535 54.870 -1.335 RESID 88 (D): CB 41.132 41.132 41.667 -0.535 RESID 88 (D): H 8.249 8.249 8.277 -0.028 RESID 89 (N): N 116.308 116.308 115.584 0.724 RESID 89 (N): C 175.100 175.100 173.984 1.116 RESID 89 (N): CA 53.922 53.922 54.497 -0.575 RESID 89 (N): CB 38.183 38.183 39.457 -1.274 RESID 89 (N): H 8.449 8.449 8.532 -0.083 RESID 90 (N): N 115.987 115.987 116.729 -0.742 RESID 90 (N): C 173.909 173.909 174.079 -0.170 RESID 90 (N): CA 54.386 54.386 53.154 1.232 RESID 90 (N): CB 37.657 37.657 39.026 -1.369 RESID 90 (N): H 8.477 8.477 8.421 0.056 RESID 91 (T): N 116.991 116.991 114.192 2.799 RESID 91 (T): C 173.763 173.763 172.926 0.837 RESID 91 (T): CA 62.170 62.170 61.356 0.813 RESID 91 (T): CB 68.706 68.706 71.007 -2.301 RESID 91 (T): H 7.600 7.600 7.665 -0.065 RESID 92 (K): N 124.349 124.349 127.023 -2.674 RESID 92 (K): C 175.815 175.815 176.048 -0.233 RESID 92 (K): CA 54.406 54.406 54.785 -0.379 RESID 92 (K): CB 34.498 34.498 33.326 1.172 RESID 92 (K): H 9.249 9.249 8.751 0.498 RESID 93 (L): N 123.462 123.462 129.314 -5.852 RESID 93 (L): C 176.260 176.260 175.718 0.542 RESID 93 (L): CA 53.829 53.829 55.195 -1.366 RESID 93 (L): CB 43.614 43.614 41.918 1.696 RESID 93 (L): H 8.650 8.650 8.077 0.573 RESID 94 (F): N 119.497 119.497 123.525 -4.028 RESID 94 (F): C 173.154 173.154 175.154 -2.000 RESID 94 (F): CA 55.136 55.136 54.576 0.560 RESID 94 (F): CB 44.093 44.093 42.280 1.813 RESID 94 (F): H 8.485 8.485 7.578 0.907 RESID 95 (G): N 105.945 105.945 106.553 -0.608 RESID 95 (G): C 171.815 171.815 172.620 -0.805 RESID 95 (G): CA 44.382 44.382 45.535 -1.153 RESID 95 (G): H 8.256 8.256 8.090 0.166 RESID 96 (G): N 110.432 110.432 109.268 1.164 RESID 96 (G): C 171.826 171.826 171.993 -0.167 RESID 96 (G): CA 46.886 46.886 46.093 0.793 RESID 96 (G): H 9.005 9.005 8.711 0.294 RESID 97 (A): N 117.509 117.509 121.953 -4.444 RESID 97 (A): C 176.928 176.928 175.334 1.594 RESID 97 (A): CA 49.401 49.401 50.303 -0.902 RESID 97 (A): CB 23.425 23.425 22.566 0.859 RESID 97 (A): H 8.039 8.039 8.335 -0.296 RESID 98 (T): N 118.891 118.891 110.931 7.960 RESID 98 (T): C 172.492 172.492 173.381 -0.889 RESID 98 (T): CA 61.730 61.730 60.050 1.680 RESID 98 (T): CB 73.046 73.046 71.569 1.477 RESID 98 (T): H 8.379 8.379 8.149 0.230 RESID 99 (L): N 124.958 124.958 122.760 2.198 RESID 99 (L): C 175.753 175.753 175.416 0.337 RESID 99 (L): CA 53.474 53.474 55.322 -1.848 RESID 99 (L): CB 47.243 47.243 46.546 0.697 RESID 99 (L): H 8.880 8.880 8.122 0.758 RESID 100 (G): N 106.645 106.645 110.440 -3.795 RESID 100 (G): C 169.886 169.886 171.708 -1.822 RESID 100 (G): CA 46.631 46.631 44.591 2.040 RESID 100 (G): H 8.635 8.635 7.818 0.817 RESID 101 (L): N 121.823 121.823 120.743 1.080 RESID 101 (L): C 174.876 174.876 174.785 0.091 RESID 101 (L): CA 53.071 53.071 54.440 -1.369 RESID 101 (L): CB 46.646 46.646 46.332 0.314 RESID 101 (L): H 9.088 9.088 8.703 0.385 RESID 102 (V): N 118.857 118.857 120.612 -1.755 RESID 102 (V): C 174.015 174.015 174.049 -0.034 RESID 102 (V): CA 59.666 59.666 59.508 0.158 RESID 102 (V): CB 35.406 35.406 34.541 0.865 RESID 102 (V): H 8.291 8.291 8.358 -0.067 RESID 103 (K): N 126.552 126.552 123.972 2.580 RESID 103 (K): C 174.712 174.712 174.215 0.497 RESID 103 (K): CA 54.433 54.433 54.267 0.166 RESID 103 (K): CB 35.733 35.733 36.452 -0.719 RESID 103 (K): H 9.141 9.141 7.998 1.143 RESID 104 (L): N 129.605 129.605 124.396 5.209 RESID 104 (L): C 175.344 175.344 175.601 -0.257 RESID 104 (L): CA 53.492 53.492 54.271 -0.779 RESID 104 (L): CB 45.004 45.004 44.941 0.064 RESID 104 (L): H 8.921 8.921 8.695 0.226 RESID 105 (E): C 174.715 174.715 174.396 0.319 RESID 105 (E): CA 54.626 54.626 55.240 -0.614 RESID 105 (E): CB 33.055 33.055 33.858 -0.803 RESID 106 (Q): N 121.991 121.991 119.639 2.352 RESID 106 (Q): C 175.002 175.002 174.416 0.586 RESID 106 (Q): CA 54.679 54.679 54.488 0.191 RESID 106 (Q): CB 30.252 30.252 30.326 -0.074 RESID 106 (Q): H 8.532 8.532 8.315 0.217 RESID 107 (D): N 123.884 123.884 120.872 3.012 RESID 107 (D): C 176.352 176.352 175.631 0.721 RESID 107 (D): CA 54.108 54.108 53.718 0.390 RESID 107 (D): CB 41.448 41.448 41.608 -0.160 RESID 107 (D): H 8.414 8.414 8.365 0.049 RESID 108 (G): N 110.294 110.294 110.994 -0.700 RESID 108 (G): C 174.111 174.111 173.585 0.526 RESID 108 (G): CA 44.992 44.992 45.059 -0.067 RESID 108 (G): H 8.226 8.226 8.398 -0.172 RESID 109 (K): N 121.045 121.045 122.300 -1.255 RESID 109 (K): C 176.988 176.988 175.369 1.619 RESID 109 (K): CA 56.243 56.243 56.706 -0.463 RESID 109 (K): CB 31.957 31.957 33.721 -1.764 RESID 109 (K): H 8.130 8.130 8.481 -0.351 RESID 110 (G): N 109.975 109.975 112.768 -2.793 RESID 110 (G): C 173.856 173.856 173.132 0.724 RESID 110 (G): CA 44.969 44.969 44.444 0.525 RESID 110 (G): H 8.313 8.313 8.282 0.031 RESID 111 (F): N 119.873 119.873 123.949 -4.076 RESID 111 (F): C 175.195 175.195 175.148 0.047 RESID 111 (F): CA 57.334 57.334 56.336 0.998 RESID 111 (F): CB 39.311 39.311 39.847 -0.536 RESID 111 (F): H 7.848 7.848 8.490 -0.642 RESID 112 (K): N 122.900 122.900 128.722 -5.822 RESID 112 (K): C 175.898 175.898 175.773 0.125 RESID 112 (K): CA 55.928 55.928 56.030 -0.102 RESID 112 (K): CB 32.741 32.741 32.712 0.030 RESID 112 (K): H 8.073 8.073 8.687 -0.614 RESID 113 (R): N 123.302 123.302 122.230 1.072 RESID 113 (R): C 175.762 175.762 174.697 1.065 RESID 113 (R): CA 55.877 55.877 56.266 -0.389 RESID 113 (R): CB 30.678 30.678 32.411 -1.733 RESID 113 (R): H 8.277 8.277 8.214 0.063 RESID 114 (D): N 122.193 122.193 120.110 2.083 RESID 114 (D): C 175.875 175.875 174.805 1.070 RESID 114 (D): CA 54.219 54.219 54.375 -0.156 RESID 114 (D): CB 41.279 41.279 42.061 -0.782 RESID 114 (D): H 8.300 8.300 8.637 -0.337 RESID 115 (S): N 114.844 114.844 115.629 -0.785 RESID 115 (S): C 173.567 173.567 173.965 -0.398 RESID 115 (S): CA 57.538 57.538 58.564 -1.026 RESID 115 (S): CB 64.306 64.306 64.388 -0.082 RESID 115 (S): H 8.071 8.071 7.741 0.330 RESID 116 (D): N 122.371 122.371 119.052 3.319 RESID 116 (D): C 175.096 175.096 174.683 0.413 RESID 116 (D): CA 53.960 53.960 54.970 -1.010 RESID 116 (D): CB 42.394 42.394 39.832 2.562 RESID 116 (D): H 8.400 8.400 8.237 0.163 RESID 117 (V): N 120.462 120.462 116.781 3.681 RESID 117 (V): C 175.349 175.349 173.646 1.703 RESID 117 (V): CA 60.785 60.785 61.549 -0.764 RESID 117 (V): CB 33.507 33.507 33.648 -0.141 RESID 117 (V): H 8.014 8.014 7.550 0.464 RESID 118 (G): N 112.807 112.807 112.113 0.694 RESID 118 (G): C 172.079 172.079 171.722 0.357 RESID 118 (G): CA 43.255 43.255 45.688 -2.433 RESID 118 (G): H 8.871 8.871 8.003 0.868 RESID 119 (Y): N 117.704 117.704 125.435 -7.731 RESID 119 (Y): C 175.024 175.024 173.620 1.404 RESID 119 (Y): CA 55.968 55.968 57.027 -1.059 RESID 119 (Y): CB 41.089 41.089 41.035 0.054 RESID 119 (Y): H 8.406 8.406 8.868 -0.462 RESID 120 (A): N 122.050 122.050 127.369 -5.319 RESID 120 (A): C 175.218 175.218 175.122 0.096 RESID 120 (A): CA 49.661 49.661 49.478 0.183 RESID 120 (A): CB 23.187 23.187 22.623 0.564 RESID 120 (A): H 8.605 8.605 7.561 1.044 RESID 121 (A): N 119.839 119.839 123.150 -3.311 RESID 121 (A): C 175.881 175.881 175.767 0.114 RESID 121 (A): CA 50.340 50.340 51.696 -1.356 RESID 121 (A): CB 22.465 22.465 21.652 0.813 RESID 121 (A): H 8.476 8.476 7.803 0.673 RESID 122 (G): N 107.807 107.807 108.774 -0.967 RESID 122 (G): C 171.191 171.191 172.116 -0.925 RESID 122 (G): CA 46.065 46.065 45.252 0.813 RESID 122 (G): H 8.931 8.931 8.447 0.484 RESID 123 (L): N 118.400 118.400 119.344 -0.944 RESID 123 (L): C 174.684 174.684 174.736 -0.052 RESID 123 (L): CA 53.227 53.227 54.799 -1.572 RESID 123 (L): CB 48.385 48.385 47.300 1.085 RESID 123 (L): H 8.351 8.351 7.908 0.443 RESID 124 (Q): N 113.455 113.455 117.727 -4.272 RESID 124 (Q): C 173.895 173.895 173.707 0.188 RESID 124 (Q): CA 54.004 54.004 54.938 -0.934 RESID 124 (Q): CB 28.135 28.135 34.169 -6.034 RESID 124 (Q): H 8.159 8.159 8.259 -0.100 RESID 125 (A): N 118.711 118.711 121.774 -3.063 RESID 125 (A): C 174.962 174.962 173.998 0.964 RESID 125 (A): CA 50.796 50.796 52.018 -1.222 RESID 125 (A): CB 22.006 22.006 20.991 1.015 RESID 125 (A): H 8.638 8.638 8.343 0.295 RESID 126 (G): N 103.783 103.783 106.526 -2.743 RESID 126 (G): C 170.390 170.390 171.210 -0.820 RESID 126 (G): CA 46.410 46.410 45.192 1.218 RESID 126 (G): H 7.103 7.103 6.720 0.383 RESID 127 (I): N 118.306 118.306 115.788 2.518 RESID 127 (I): C 172.353 172.353 173.956 -1.603 RESID 127 (I): CA 58.593 58.593 60.658 -2.065 RESID 127 (I): CB 42.164 42.164 41.331 0.834 RESID 127 (I): H 8.564 8.564 8.106 0.458 RESID 128 (L): N 129.339 129.339 127.346 1.993 RESID 128 (L): C 173.613 173.613 175.603 -1.990 RESID 128 (L): CA 53.528 53.528 54.164 -0.636 RESID 128 (L): CB 46.804 46.804 43.517 3.287 RESID 128 (L): H 9.236 9.236 8.532 0.704 RESID 129 (Q): N 126.801 126.801 127.110 -0.309 RESID 129 (Q): C 175.093 175.093 174.603 0.490 RESID 129 (Q): CA 53.194 53.194 54.276 -1.082 RESID 129 (Q): CB 30.947 30.947 31.031 -0.084 RESID 129 (Q): H 9.352 9.352 9.146 0.206 RESID 130 (E): N 126.822 126.822 127.585 -0.763 RESID 130 (E): C 176.651 176.651 175.900 0.751 RESID 130 (E): CA 56.181 56.181 56.666 -0.485 RESID 130 (E): CB 27.761 27.761 30.424 -2.663 RESID 130 (E): H 8.518 8.518 8.939 -0.421 RESID 131 (L): N 126.031 126.031 126.053 -0.022 RESID 131 (L): C 176.044 176.044 177.292 -1.248 RESID 131 (L): CA 55.175 55.175 55.900 -0.725 RESID 131 (L): CB 43.855 43.855 43.472 0.383 RESID 131 (L): H 8.708 8.708 8.497 0.211 RESID 132 (S): N 113.049 113.049 112.223 0.826 RESID 132 (S): C 174.092 174.092 173.111 0.981 RESID 132 (S): CA 55.993 55.993 57.718 -1.725 RESID 132 (S): CB 64.945 64.945 64.656 0.289 RESID 132 (S): H 8.282 8.282 7.734 0.548 RESID 133 (K): C 176.346 176.346 175.291 1.055 RESID 133 (K): CA 58.497 58.497 56.404 2.093 RESID 133 (K): CB 31.009 31.009 30.930 0.079 RESID 134 (N): N 110.795 110.795 114.253 -3.458 RESID 134 (N): C 173.897 173.897 172.570 1.327 RESID 134 (N): CA 53.578 53.578 53.984 -0.406 RESID 134 (N): CB 40.830 40.830 39.812 1.018 RESID 134 (N): H 7.761 7.761 8.097 -0.336 RESID 135 (A): N 122.181 122.181 123.022 -0.841 RESID 135 (A): C 176.250 176.250 175.508 0.742 RESID 135 (A): CA 51.157 51.157 50.410 0.747 RESID 135 (A): CB 22.133 22.133 21.777 0.356 RESID 135 (A): H 7.562 7.562 7.508 0.054 RESID 136 (S): N 114.617 114.617 115.069 -0.452 RESID 136 (S): C 172.507 172.507 172.405 0.102 RESID 136 (S): CA 56.164 56.164 57.451 -1.287 RESID 136 (S): CB 66.255 66.255 66.818 -0.563 RESID 136 (S): H 8.717 8.717 8.386 0.331 RESID 137 (I): N 114.495 114.495 116.324 -1.829 RESID 137 (I): C 173.136 173.136 173.290 -0.154 RESID 137 (I): CA 58.420 58.420 59.861 -1.441 RESID 137 (I): CB 42.700 42.700 41.729 0.971 RESID 137 (I): H 8.592 8.592 8.897 -0.305 RESID 138 (E): N 122.016 122.016 123.963 -1.947 RESID 138 (E): C 173.792 173.792 175.583 -1.791 RESID 138 (E): CA 53.537 53.537 53.416 0.121 RESID 138 (E): CB 35.118 35.118 33.496 1.622 RESID 138 (E): H 8.902 8.902 8.287 0.615 RESID 139 (G): N 107.847 107.847 105.233 2.614 RESID 139 (G): C 171.817 171.817 172.776 -0.959 RESID 139 (G): CA 44.070 44.070 45.541 -1.471 RESID 139 (G): H 8.485 8.485 8.068 0.417 RESID 140 (G): N 108.290 108.290 109.733 -1.443 RESID 140 (G): C 169.172 169.172 172.601 -3.429 RESID 140 (G): CA 45.714 45.714 46.133 -0.419 RESID 140 (G): H 7.841 7.841 8.852 -1.011 RESID 141 (Y): N 119.674 119.674 117.234 2.440 RESID 141 (Y): C 173.643 173.643 173.557 0.086 RESID 141 (Y): CA 55.179 55.179 54.816 0.362 RESID 141 (Y): CB 43.144 43.144 42.145 0.999 RESID 141 (Y): H 8.726 8.726 8.367 0.359 RESID 142 (R): N 125.021 125.021 119.895 5.126 RESID 142 (R): C 173.533 173.533 173.724 -0.191 RESID 142 (R): CA 53.813 53.813 55.046 -1.233 RESID 142 (R): CB 33.239 33.239 34.528 -1.289 RESID 142 (R): H 8.502 8.502 8.261 0.241 RESID 143 (Y): N 128.805 128.805 122.005 6.800 RESID 143 (Y): C 173.475 173.475 175.378 -1.903 RESID 143 (Y): CA 56.428 56.428 56.093 0.335 RESID 143 (Y): CB 41.642 41.642 41.195 0.447 RESID 143 (Y): H 8.978 8.978 9.071 -0.093 RESID 144 (L): N 125.513 125.513 119.757 5.756 RESID 144 (L): C 175.370 175.370 174.713 0.657 RESID 144 (L): CA 52.893 52.893 54.556 -1.663 RESID 144 (L): CB 45.924 45.924 46.231 -0.307 RESID 144 (L): H 8.117 8.117 8.940 -0.823 RESID 145 (R): N 122.193 122.193 121.722 0.471 RESID 145 (R): C 175.452 175.452 174.588 0.864 RESID 145 (R): CA 54.077 54.077 53.846 0.231 RESID 145 (R): CB 31.377 31.377 34.153 -2.776 RESID 145 (R): H 8.810 8.810 7.635 1.175 RESID 146 (T): C 172.708 172.708 173.490 -0.782 RESID 146 (T): CA 59.117 59.117 61.241 -2.124 RESID 146 (T): CB 70.345 70.345 69.613 0.732 RESID 147 (N): N 120.236 120.236 122.497 -2.261 RESID 147 (N): C 175.341 175.341 173.498 1.843 RESID 147 (N): CA 51.880 51.880 52.447 -0.567 RESID 147 (N): CB 38.462 38.462 43.026 -4.564 RESID 147 (N): H 8.259 8.259 8.680 -0.421 RESID 148 (A): N 124.724 124.724 124.114 0.610 RESID 148 (A): C 176.378 176.378 176.494 -0.116 RESID 148 (A): CA 52.179 52.179 51.965 0.214 RESID 148 (A): CB 18.626 18.626 20.960 -2.334 RESID 148 (A): H 8.256 8.256 8.336 -0.080 RESID 149 (S): N 115.670 115.670 116.267 -0.597 RESID 149 (S): C 174.123 174.123 174.297 -0.174 RESID 149 (S): CA 57.281 57.281 58.162 -0.881 RESID 149 (S): CB 64.685 64.685 62.268 2.417 RESID 149 (S): H 8.372 8.372 8.597 -0.225 RESID 150 (T): N 115.292 115.292 114.210 1.082 RESID 150 (T): C 173.858 173.858 174.313 -0.455 RESID 150 (T): CA 61.189 61.189 61.037 0.152 RESID 150 (T): CB 69.105 69.105 70.985 -1.880 RESID 150 (T): H 8.228 8.228 8.044 0.184 RESID 151 (E): N 123.244 123.244 120.138 3.106 RESID 151 (E): C 176.121 176.121 176.735 -0.614 RESID 151 (E): CA 56.002 56.002 57.650 -1.648 RESID 151 (E): CB 29.931 29.931 29.991 -0.060 RESID 151 (E): H 8.186 8.186 8.746 -0.560 RESID 152 (M): N 121.600 121.600 119.697 1.903 RESID 152 (M): C 175.810 175.810 175.634 0.176 RESID 152 (M): CA 55.254 55.254 57.198 -1.944 RESID 152 (M): CB 33.247 33.247 33.186 0.061 RESID 152 (M): H 8.248 8.248 8.153 0.095 RESID 153 (T): N 117.486 117.486 113.227 4.259 RESID 153 (T): C 172.907 172.907 172.716 0.191 RESID 153 (T): CA 59.365 59.365 58.332 1.033 RESID 153 (T): CB 69.366 69.366 68.734 0.632 RESID 153 (T): H 8.113 8.113 7.874 0.239 RESID 156 (G): C 174.620 174.620 173.965 0.655 RESID 156 (G): CA 45.280 45.280 44.894 0.386 RESID 157 (G): N 109.059 109.059 109.079 -0.020 RESID 157 (G): C 173.801 173.801 173.871 -0.070 RESID 157 (G): CA 44.929 44.929 45.781 -0.851 RESID 157 (G): H 8.175 8.175 8.351 -0.176 RESID 158 (N): N 118.630 118.630 118.552 0.078 RESID 158 (N): C 175.025 175.025 175.459 -0.434 RESID 158 (N): CA 52.791 52.791 52.808 -0.017 RESID 158 (N): CB 38.532 38.532 39.646 -1.114 RESID 158 (N): H 8.114 8.114 8.100 0.014 RESID 159 (K): N 121.755 121.755 120.074 1.681 RESID 159 (K): C 176.361 176.361 175.884 0.477 RESID 159 (K): CA 56.472 56.472 56.005 0.466 RESID 159 (K): CB 32.403 32.403 32.526 -0.123 RESID 159 (K): H 8.169 8.169 8.360 -0.191 RESID 160 (L): N 123.084 123.084 121.978 1.106 RESID 160 (L): C 177.408 177.408 176.445 0.963 RESID 160 (L): CA 55.162 55.162 54.525 0.637 RESID 160 (L): CB 42.690 42.690 41.843 0.847 RESID 160 (L): H 8.173 8.173 7.763 0.410 RESID 161 (G): N 109.180 109.180 111.921 -2.741 RESID 161 (G): C 173.574 173.574 174.201 -0.627 RESID 161 (G): CA 44.877 44.877 44.549 0.328 RESID 161 (G): H 8.117 8.117 8.612 -0.495 RESID 162 (S): N 115.719 115.719 114.291 1.428 RESID 162 (S): C 173.715 173.715 173.811 -0.096 RESID 162 (S): CA 57.965 57.965 57.929 0.035 RESID 162 (S): CB 63.856 63.856 64.199 -0.343 RESID 162 (S): H 8.064 8.064 8.013 0.051 RESID 163 (L): N 123.433 123.433 122.932 0.501 RESID 163 (L): C 175.609 175.609 177.450 -1.841 RESID 163 (L): CA 54.385 54.385 54.633 -0.248 RESID 163 (L): CB 43.046 43.046 44.104 -1.058 RESID 163 (L): H 8.282 8.282 8.060 0.222 RESID 164 (D): N 122.223 122.223 121.040 1.183 RESID 164 (D): C 175.122 175.122 175.103 0.019 RESID 164 (D): CA 53.400 53.400 55.853 -2.454 RESID 164 (D): CB 41.200 41.200 40.987 0.213 RESID 164 (D): H 8.356 8.356 8.817 -0.461 RESID 167 (S): C 172.472 172.472 174.122 -1.650 RESID 167 (S): CA 56.760 56.760 56.812 -0.052 RESID 168 (S): N 115.939 115.939 115.945 -0.006 RESID 168 (S): C 173.318 173.318 172.571 0.747 RESID 168 (S): CA 56.763 56.763 58.101 -1.338 RESID 168 (S): CB 65.286 65.286 66.050 -0.764 RESID 168 (S): H 8.678 8.678 8.520 0.158 RESID 169 (S): C 172.500 172.500 172.953 -0.453 RESID 169 (S): CA 56.569 56.569 58.023 -1.454 RESID 169 (S): CB 65.738 65.738 63.674 2.064 RESID 170 (Q): N 122.951 122.951 120.892 2.059 RESID 170 (Q): C 174.697 174.697 174.094 0.603 RESID 170 (Q): CA 54.038 54.038 54.699 -0.661 RESID 170 (Q): CB 32.383 32.383 33.653 -1.270 RESID 170 (Q): H 8.745 8.745 8.123 0.622 RESID 171 (F): N 125.628 125.628 119.840 5.788 RESID 171 (F): C 174.628 174.628 174.814 -0.186 RESID 171 (F): CA 56.200 56.200 56.615 -0.415 RESID 171 (F): CB 41.552 41.552 41.219 0.333 RESID 171 (F): H 7.771 7.771 8.476 -0.705 RESID 172 (Y): N 121.558 121.558 122.876 -1.318 RESID 172 (Y): C 171.727 171.727 174.786 -3.059 RESID 172 (Y): CA 56.046 56.046 56.988 -0.942 RESID 172 (Y): CB 42.439 42.439 41.435 1.004 RESID 172 (Y): H 8.696 8.696 9.409 -0.713 RESID 173 (L): N 119.230 119.230 119.377 -0.147 RESID 173 (L): C 176.352 176.352 175.042 1.310 RESID 173 (L): CA 52.743 52.743 54.463 -1.720 RESID 173 (L): CB 46.537 46.537 45.685 0.852 RESID 173 (L): H 8.971 8.971 8.181 0.790 RESID 174 (G): N 107.248 107.248 107.808 -0.560 RESID 174 (G): C 170.680 170.680 172.094 -1.414 RESID 174 (G): CA 44.920 44.920 45.647 -0.727 RESID 174 (G): H 9.085 9.085 8.794 0.291 RESID 175 (A): N 121.461 121.461 120.799 0.662 RESID 175 (A): C 174.546 174.546 175.183 -0.637 RESID 175 (A): CA 50.312 50.312 50.078 0.234 RESID 175 (A): CB 21.643 21.643 22.116 -0.474 RESID 175 (A): H 8.575 8.575 7.626 0.949 RESID 176 (N): N 117.370 117.370 116.380 0.990 RESID 176 (N): C 173.370 173.370 173.106 0.264 RESID 176 (N): CA 51.599 51.599 53.709 -2.110 RESID 176 (N): CB 41.957 41.957 42.329 -0.372 RESID 176 (N): H 8.762 8.762 8.882 -0.120 RESID 177 (Y): N 122.724 122.724 125.984 -3.260 RESID 177 (Y): C 173.924 173.924 175.508 -1.584 RESID 177 (Y): CA 56.438 56.438 58.007 -1.569 RESID 177 (Y): CB 42.401 42.401 40.403 1.998 RESID 177 (Y): H 9.570 9.570 9.372 0.198 RESID 178 (K): N 127.067 127.067 126.414 0.653 RESID 178 (K): C 174.336 174.336 175.696 -1.360 RESID 178 (K): CA 54.243 54.243 56.947 -2.704 RESID 178 (K): CB 33.951 33.951 33.795 0.156 RESID 178 (K): H 8.284 8.284 8.727 -0.443 N HA C CA CB H RESID 4 (N): 5.536 ----- 0.346 0.176 -2.695 0.113 RESID 5 (F): 0.397 ----- -0.651 -0.165 0.579 0.088 RESID 6 (V): -1.492 ----- -0.584 -3.757 -0.302 -0.185 RESID 7 (G): -2.227 ----- -0.781 1.050 ----- -0.032 RESID 8 (L): 0.369 ----- 0.873 -0.993 0.923 0.842 RESID 9 (T): 0.374 ----- 0.510 -1.641 -0.088 1.521 RESID 10 (W): -2.582 ----- -1.279 0.959 -0.259 0.812 RESID 11 (G): 1.547 ----- -0.675 1.260 ----- -0.627 RESID 12 (E): -8.297 ----- -0.146 -1.131 -0.982 -0.685 RESID 13 (T): 0.168 ----- 0.376 -1.344 -0.096 0.287 RESID 14 (S): 0.594 ----- 0.221 -1.591 0.361 0.540 RESID 15 (N): 1.859 ----- 0.203 -1.516 0.529 0.081 RESID 16 (N): 0.927 ----- 0.740 -0.158 -0.394 0.582 RESID 21 (K): ----- ----- 0.823 0.403 ----- ----- RESID 22 (S): 1.308 ----- 1.972 0.368 -0.987 -0.196 RESID 23 (L): -1.871 ----- 1.501 -0.503 -1.339 -0.523 RESID 24 (N): -2.736 ----- -0.938 -0.586 -1.460 -0.536 RESID 25 (R): 2.440 ----- 0.220 0.163 -1.010 -0.340 RESID 26 (N): -0.147 ----- 0.394 0.576 -1.054 0.244 RESID 27 (L): -0.135 ----- 0.487 0.224 -0.591 -0.313 RESID 28 (N): -1.140 ----- 0.370 0.070 -0.822 -0.207 RESID 29 (S): -1.528 ----- -0.475 0.152 -0.155 -0.614 RESID 30 (P): ----- ----- 0.132 0.946 -0.634 ----- RESID 31 (N): 1.284 ----- -0.382 -1.177 -0.528 -0.226 RESID 32 (L): 0.202 ----- 0.819 0.319 -0.549 0.232 RESID 33 (D): -2.118 ----- -0.568 -0.320 -1.005 -0.450 RESID 34 (K): -1.767 ----- 0.303 0.328 0.626 -0.281 RESID 35 (V): -3.198 ----- 0.622 0.815 2.057 -0.418 RESID 36 (I): 2.670 ----- -0.541 -0.958 -1.992 0.290 RESID 37 (D): -0.125 ----- -1.289 -0.400 0.697 -0.532 RESID 38 (N): 2.871 ----- 0.332 -0.605 -0.201 0.034 RESID 39 (T): 5.211 ----- 0.859 0.591 -0.231 0.229 RESID 40 (G): 5.077 ----- -0.118 1.559 ----- 0.580 RESID 41 (T): 4.558 ----- -1.394 0.217 1.208 0.160 RESID 42 (W): -0.799 ----- -2.044 -0.830 1.807 -0.726 RESID 43 (G): -1.812 ----- 0.282 -0.258 ----- 0.520 RESID 44 (I): -1.318 ----- -0.193 -0.261 0.221 1.162 RESID 45 (R): -2.019 ----- 0.616 -1.309 -0.678 -0.167 RESID 46 (A): -7.706 ----- 0.796 -1.301 0.220 0.217 RESID 47 (G): -2.086 ----- -0.040 -0.210 ----- -0.700 RESID 48 (Q): -0.513 ----- -0.049 0.013 0.316 0.290 RESID 49 (Q): 2.768 ----- -1.448 0.118 0.173 0.415 RESID 50 (F): 0.231 ----- -1.159 -2.095 -0.014 -0.062 RESID 51 (E): 1.852 ----- 1.755 1.756 -0.685 0.035 RESID 52 (Q): -6.969 ----- 1.131 1.192 -0.151 -0.137 RESID 53 (G): 3.331 ----- -2.554 -0.121 ----- -0.730 RESID 54 (R): -8.687 ----- -1.823 -1.236 -2.160 -0.389 RESID 55 (Y): -8.432 ----- 0.045 0.707 -0.367 -0.902 RESID 56 (Y): 0.273 ----- 0.569 -1.415 -1.426 0.156 RESID 57 (A): -0.561 ----- -0.290 -1.154 -0.076 0.580 RESID 58 (T): -1.393 ----- -0.131 1.475 0.920 0.262 RESID 59 (Y): -0.853 ----- -1.269 0.490 3.071 1.079 RESID 60 (E): 1.880 ----- -1.843 -2.601 0.302 -1.317 RESID 61 (N): 1.874 ----- -0.415 -0.172 ----- -0.250 RESID 62 (I): ----- ----- -0.814 0.111 1.904 ----- RESID 63 (S): -2.477 ----- -0.916 -0.281 2.073 -0.536 RESID 64 (D): 1.380 ----- 0.063 -0.396 -0.307 0.900 RESID 65 (T): 4.706 ----- 1.245 -0.075 -0.597 0.289 RESID 66 (S): 2.716 ----- ----- -0.649 0.319 0.071 RESID 67 (S): ----- ----- 0.184 0.228 ----- ----- RESID 68 (G): 0.087 ----- 0.349 0.479 ----- -0.152 RESID 69 (N): -1.678 ----- -0.666 -0.043 -2.367 -0.218 RESID 73 (Q): ----- ----- -0.497 -1.769 ----- ----- RESID 74 (Q): 3.818 ----- -0.862 -1.117 1.729 0.442 RESID 75 (N): -6.020 ----- -0.009 -2.306 -0.126 -0.055 RESID 76 (L): -0.642 ----- -1.004 -0.102 2.984 0.859 RESID 77 (L): 2.562 ----- -0.291 -1.488 -0.792 0.996 RESID 78 (G): -0.735 ----- -1.118 0.344 ----- 0.113 RESID 79 (S): -4.306 ----- -1.634 0.896 1.904 0.226 RESID 80 (Y): -1.572 ----- -1.329 -0.251 2.889 -0.765 RESID 81 (D): -0.729 ----- -0.901 -0.558 0.055 -0.977 RESID 82 (A): -1.274 ----- 0.665 -0.993 0.933 0.382 RESID 83 (F): -5.268 ----- 2.038 -3.245 0.863 -0.727 RESID 84 (L): 1.121 ----- -0.874 -1.018 -1.002 1.091 RESID 85 (P): ----- ----- -0.150 -0.410 0.040 ----- RESID 86 (I): -6.104 ----- 0.734 -1.870 0.268 0.153 RESID 87 (G): -3.066 ----- 0.529 0.406 ----- -0.339 RESID 88 (D): 2.776 ----- -0.028 -1.335 -0.535 -0.028 RESID 89 (N): 0.724 ----- 1.116 -0.575 -1.274 -0.083 RESID 90 (N): -0.742 ----- -0.170 1.232 -1.369 0.056 RESID 91 (T): 2.799 ----- 0.837 0.813 -2.301 -0.065 RESID 92 (K): -2.674 ----- -0.233 -0.379 1.172 0.498 RESID 93 (L): -5.852 ----- 0.542 -1.366 1.696 0.573 RESID 94 (F): -4.028 ----- -2.000 0.560 1.813 0.907 RESID 95 (G): -0.608 ----- -0.805 -1.153 ----- 0.166 RESID 96 (G): 1.164 ----- -0.167 0.793 ----- 0.294 RESID 97 (A): -4.444 ----- 1.594 -0.902 0.859 -0.296 RESID 98 (T): 7.960 ----- -0.889 1.680 1.477 0.230 RESID 99 (L): 2.198 ----- 0.337 -1.848 0.697 0.758 RESID 100 (G): -3.795 ----- -1.822 2.040 ----- 0.817 RESID 101 (L): 1.080 ----- 0.091 -1.369 0.314 0.385 RESID 102 (V): -1.755 ----- -0.034 0.158 0.865 -0.067 RESID 103 (K): 2.580 ----- 0.497 0.166 -0.719 1.143 RESID 104 (L): 5.209 ----- -0.257 -0.779 0.064 0.226 RESID 105 (E): ----- ----- 0.319 -0.614 -0.803 ----- RESID 106 (Q): 2.352 ----- 0.586 0.191 -0.074 0.217 RESID 107 (D): 3.012 ----- 0.721 0.390 -0.160 0.049 RESID 108 (G): -0.700 ----- 0.526 -0.067 ----- -0.172 RESID 109 (K): -1.255 ----- 1.619 -0.463 -1.764 -0.351 RESID 110 (G): -2.793 ----- 0.724 0.525 ----- 0.031 RESID 111 (F): -4.076 ----- 0.047 0.998 -0.536 -0.642 RESID 112 (K): -5.822 ----- 0.125 -0.102 0.030 -0.614 RESID 113 (R): 1.072 ----- 1.065 -0.389 -1.733 0.063 RESID 114 (D): 2.083 ----- 1.070 -0.156 -0.782 -0.337 RESID 115 (S): -0.785 ----- -0.398 -1.026 -0.082 0.330 RESID 116 (D): 3.319 ----- 0.413 -1.010 2.562 0.163 RESID 117 (V): 3.681 ----- 1.703 -0.764 -0.141 0.464 RESID 118 (G): 0.694 ----- 0.357 -2.433 ----- 0.868 RESID 119 (Y): -7.731 ----- 1.404 -1.059 0.054 -0.462 RESID 120 (A): -5.319 ----- 0.096 0.183 0.564 1.044 RESID 121 (A): -3.311 ----- 0.114 -1.356 0.813 0.673 RESID 122 (G): -0.967 ----- -0.925 0.813 ----- 0.484 RESID 123 (L): -0.944 ----- -0.052 -1.572 1.085 0.443 RESID 124 (Q): -4.272 ----- 0.188 -0.934 -6.034 -0.100 RESID 125 (A): -3.063 ----- 0.964 -1.222 1.015 0.295 RESID 126 (G): -2.743 ----- -0.820 1.218 ----- 0.383 RESID 127 (I): 2.518 ----- -1.603 -2.065 0.834 0.458 RESID 128 (L): 1.993 ----- -1.990 -0.636 3.287 0.704 RESID 129 (Q): -0.309 ----- 0.490 -1.082 -0.084 0.206 RESID 130 (E): -0.763 ----- 0.751 -0.485 -2.663 -0.421 RESID 131 (L): -0.022 ----- -1.248 -0.725 0.383 0.211 RESID 132 (S): 0.826 ----- 0.981 -1.725 0.289 0.548 RESID 133 (K): ----- ----- 1.055 2.093 0.079 ----- RESID 134 (N): -3.458 ----- 1.327 -0.406 1.018 -0.336 RESID 135 (A): -0.841 ----- 0.742 0.747 0.356 0.054 RESID 136 (S): -0.452 ----- 0.102 -1.287 -0.563 0.331 RESID 137 (I): -1.829 ----- -0.154 -1.441 0.971 -0.305 RESID 138 (E): -1.947 ----- -1.791 0.121 1.622 0.615 RESID 139 (G): 2.614 ----- -0.959 -1.471 ----- 0.417 RESID 140 (G): -1.443 ----- -3.429 -0.419 ----- -1.011 RESID 141 (Y): 2.440 ----- 0.086 0.362 0.999 0.359 RESID 142 (R): 5.126 ----- -0.191 -1.233 -1.289 0.241 RESID 143 (Y): 6.800 ----- -1.903 0.335 0.447 -0.093 RESID 144 (L): 5.756 ----- 0.657 -1.663 -0.307 -0.823 RESID 145 (R): 0.471 ----- 0.864 0.231 -2.776 1.175 RESID 146 (T): ----- ----- -0.782 -2.124 0.732 ----- RESID 147 (N): -2.261 ----- 1.843 -0.567 -4.564 -0.421 RESID 148 (A): 0.610 ----- -0.116 0.214 -2.334 -0.080 RESID 149 (S): -0.597 ----- -0.174 -0.881 2.417 -0.225 RESID 150 (T): 1.082 ----- -0.455 0.152 -1.880 0.184 RESID 151 (E): 3.106 ----- -0.614 -1.648 -0.060 -0.560 RESID 152 (M): 1.903 ----- 0.176 -1.944 0.061 0.095 RESID 153 (T): 4.259 ----- 0.191 1.033 0.632 0.239 RESID 156 (G): ----- ----- 0.655 0.386 ----- ----- RESID 157 (G): -0.020 ----- -0.070 -0.851 ----- -0.176 RESID 158 (N): 0.078 ----- -0.434 -0.017 -1.114 0.014 RESID 159 (K): 1.681 ----- 0.477 0.466 -0.123 -0.191 RESID 160 (L): 1.106 ----- 0.963 0.637 0.847 0.410 RESID 161 (G): -2.741 ----- -0.627 0.328 ----- -0.495 RESID 162 (S): 1.428 ----- -0.096 0.035 -0.343 0.051 RESID 163 (L): 0.501 ----- -1.841 -0.248 -1.058 0.222 RESID 164 (D): 1.183 ----- 0.019 -2.454 0.213 -0.461 RESID 167 (S): ----- ----- -1.650 -0.052 ----- ----- RESID 168 (S): -0.006 ----- 0.747 -1.338 -0.764 0.158 RESID 169 (S): ----- ----- -0.453 -1.454 2.064 ----- RESID 170 (Q): 2.059 ----- 0.603 -0.661 -1.270 0.622 RESID 171 (F): 5.788 ----- -0.186 -0.415 0.333 -0.705 RESID 172 (Y): -1.318 ----- -3.059 -0.942 1.004 -0.713 RESID 173 (L): -0.147 ----- 1.310 -1.720 0.852 0.790 RESID 174 (G): -0.560 ----- -1.414 -0.727 ----- 0.291 RESID 175 (A): 0.662 ----- -0.637 0.234 -0.474 0.949 RESID 176 (N): 0.990 ----- 0.264 -2.110 -0.372 -0.120 RESID 177 (Y): -3.260 ----- -1.584 -1.569 1.998 0.198 RESID 178 (K): 0.653 ----- -1.360 -2.704 0.156 -0.443 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 153 Average Difference: 0.222 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 164 Average Difference: 0.095 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 165 Average Difference: 0.427 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 137 Average Difference: 0.034 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 153 Average Difference: -0.082 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 120.807 -1.040 RESID 3 (D): C 175.809 175.809 175.331 0.478 RESID 3 (D): CA 53.303 53.303 52.739 0.564 RESID 3 (D): CB 42.915 42.915 45.255 -2.340 RESID 3 (D): H 8.443 8.443 8.476 -0.033 RESID 4 (N): N 123.667 123.667 118.904 4.763 RESID 4 (N): C 174.736 174.736 175.072 -0.336 RESID 4 (N): CA 52.911 52.911 54.277 -1.366 RESID 4 (N): CB 39.160 39.160 39.181 -0.021 RESID 4 (N): H 8.923 8.923 8.650 0.273 RESID 5 (F): N 118.447 118.447 125.493 -7.046 RESID 5 (F): C 172.331 172.331 173.202 -0.871 RESID 5 (F): CA 56.052 56.052 56.341 -0.289 RESID 5 (F): CB 42.863 42.863 43.230 -0.367 RESID 5 (F): H 8.910 8.910 8.610 0.300 RESID 6 (V): N 116.195 116.195 121.014 -4.819 RESID 6 (V): C 174.144 174.144 173.594 0.550 RESID 6 (V): CA 58.529 58.529 60.205 -1.676 RESID 6 (V): CB 35.818 35.818 34.699 1.119 RESID 6 (V): H 8.903 8.903 8.610 0.293 RESID 7 (G): N 110.150 110.150 112.378 -2.228 RESID 7 (G): C 170.825 170.825 172.117 -1.292 RESID 7 (G): CA 46.218 46.218 44.078 2.140 RESID 7 (G): H 8.670 8.670 7.364 1.306 RESID 8 (L): N 120.059 120.059 119.973 0.086 RESID 8 (L): C 175.596 175.596 175.412 0.184 RESID 8 (L): CA 52.933 52.933 53.649 -0.716 RESID 8 (L): CB 47.663 47.663 46.529 1.133 RESID 8 (L): H 8.562 8.562 7.791 0.771 RESID 9 (T): N 112.180 112.180 117.380 -5.200 RESID 9 (T): C 172.942 172.942 172.577 0.365 RESID 9 (T): CA 59.539 59.539 62.259 -2.720 RESID 9 (T): CB 70.735 70.735 70.913 -0.178 RESID 9 (T): H 9.114 9.114 8.545 0.569 RESID 10 (W): N 121.476 121.476 127.977 -6.501 RESID 10 (W): C 174.622 174.622 174.170 0.452 RESID 10 (W): CA 56.418 56.418 55.894 0.524 RESID 10 (W): CB 31.877 31.877 33.453 -1.576 RESID 10 (W): H 9.022 9.022 8.117 0.905 RESID 11 (G): N 112.750 112.750 113.740 -0.990 RESID 11 (G): C 171.655 171.655 172.110 -0.455 RESID 11 (G): CA 44.940 44.940 43.725 1.215 RESID 11 (G): H 7.798 7.798 8.577 -0.779 RESID 12 (E): N 117.292 117.292 123.980 -6.688 RESID 12 (E): C 175.810 175.810 175.934 -0.124 RESID 12 (E): CA 53.743 53.743 55.696 -1.952 RESID 12 (E): CB 31.361 31.361 30.192 1.169 RESID 12 (E): H 8.223 8.223 8.755 -0.532 RESID 13 (T): N 123.477 123.477 122.111 1.366 RESID 13 (T): C 174.233 174.233 174.137 0.096 RESID 13 (T): CA 61.872 61.872 62.208 -0.336 RESID 13 (T): CB 69.374 69.374 69.784 -0.410 RESID 13 (T): H 8.722 8.722 8.236 0.486 RESID 14 (S): N 122.220 122.220 121.842 0.378 RESID 14 (S): C 173.577 173.577 173.579 -0.002 RESID 14 (S): CA 56.934 56.934 58.552 -1.618 RESID 14 (S): CB 64.249 64.249 63.639 0.610 RESID 14 (S): H 9.225 9.225 8.669 0.556 RESID 15 (N): N 125.159 125.159 122.968 2.191 RESID 15 (N): C 174.673 174.673 174.382 0.291 RESID 15 (N): CA 51.888 51.888 53.689 -1.801 RESID 15 (N): CB 39.777 39.777 38.786 0.991 RESID 15 (N): H 8.745 8.745 8.844 -0.099 RESID 16 (N): N 120.330 120.330 121.606 -1.276 RESID 16 (N): C 175.886 175.886 174.737 1.149 RESID 16 (N): CA 52.780 52.780 52.444 0.336 RESID 16 (N): CB 38.595 38.595 37.242 1.353 RESID 16 (N): H 8.494 8.494 8.505 -0.011 RESID 21 (K): C 176.705 176.705 174.867 1.838 RESID 21 (K): CA 56.683 56.683 55.504 1.179 RESID 22 (S): N 115.966 115.966 112.447 3.519 RESID 22 (S): C 174.564 174.564 173.745 0.819 RESID 22 (S): CA 58.149 58.149 59.038 -0.889 RESID 22 (S): CB 63.308 63.308 63.234 0.073 RESID 22 (S): H 8.053 8.053 7.728 0.325 RESID 23 (L): N 123.751 123.751 118.199 5.552 RESID 23 (L): C 176.968 176.968 176.335 0.633 RESID 23 (L): CA 55.269 55.269 54.055 1.214 RESID 23 (L): CB 42.334 42.334 40.436 1.898 RESID 23 (L): H 8.006 8.006 8.418 -0.412 RESID 24 (N): N 118.937 118.937 118.604 0.333 RESID 24 (N): C 175.119 175.119 174.261 0.858 RESID 24 (N): CA 52.993 52.993 54.313 -1.320 RESID 24 (N): CB 38.255 38.255 38.553 -0.298 RESID 24 (N): H 8.136 8.136 8.097 0.039 RESID 25 (R): N 121.500 121.500 120.316 1.184 RESID 25 (R): C 175.849 175.849 175.164 0.685 RESID 25 (R): CA 56.368 56.368 55.646 0.722 RESID 25 (R): CB 30.366 30.366 31.386 -1.020 RESID 25 (R): H 8.097 8.097 8.492 -0.395 RESID 26 (N): N 119.196 119.196 121.329 -2.133 RESID 26 (N): C 175.122 175.122 173.884 1.238 RESID 26 (N): CA 53.061 53.061 52.296 0.765 RESID 26 (N): CB 38.291 38.291 40.122 -1.831 RESID 26 (N): H 8.278 8.278 8.726 -0.448 RESID 27 (L): N 122.352 122.352 122.589 -0.237 RESID 27 (L): C 176.903 176.903 177.456 -0.553 RESID 27 (L): CA 55.326 55.326 55.620 -0.294 RESID 27 (L): CB 42.186 42.186 42.633 -0.447 RESID 27 (L): H 7.992 7.992 8.334 -0.342 RESID 28 (N): N 118.444 118.444 117.847 0.597 RESID 28 (N): C 174.754 174.754 173.925 0.829 RESID 28 (N): CA 52.960 52.960 53.708 -0.748 RESID 28 (N): CB 38.419 38.419 37.337 1.081 RESID 28 (N): H 8.216 8.216 8.796 -0.580 RESID 29 (S): N 116.471 116.471 115.427 1.044 RESID 29 (S): C 172.778 172.778 172.714 0.064 RESID 29 (S): CA 55.982 55.982 56.068 -0.086 RESID 29 (S): CB 63.179 63.179 64.457 -1.278 RESID 29 (S): H 7.833 7.833 7.889 -0.056 RESID 30 (P): C 176.535 176.535 175.850 0.685 RESID 30 (P): CA 63.458 63.458 63.265 0.193 RESID 30 (P): CB 31.672 31.672 32.014 -0.342 RESID 31 (N): N 118.189 118.189 121.383 -3.194 RESID 31 (N): C 175.075 175.075 174.313 0.762 RESID 31 (N): CA 53.051 53.051 52.836 0.215 RESID 31 (N): CB 38.277 38.277 39.355 -1.078 RESID 31 (N): H 8.231 8.231 8.588 -0.357 RESID 32 (L): N 122.838 122.838 124.622 -1.784 RESID 32 (L): C 176.800 176.800 176.358 0.442 RESID 32 (L): CA 55.107 55.107 56.403 -1.296 RESID 32 (L): CB 42.291 42.291 42.816 -0.525 RESID 32 (L): H 8.011 8.011 8.642 -0.631 RESID 33 (D): N 120.740 120.740 117.906 2.834 RESID 33 (D): C 175.863 175.863 174.562 1.301 RESID 33 (D): CA 54.331 54.331 54.759 -0.428 RESID 33 (D): CB 40.758 40.758 41.929 -1.171 RESID 33 (D): H 8.151 8.151 8.441 -0.290 RESID 34 (K): N 120.746 120.746 120.017 0.729 RESID 34 (K): C 175.912 175.912 175.801 0.111 RESID 34 (K): CA 55.865 55.865 56.554 -0.689 RESID 34 (K): CB 32.738 32.738 32.519 0.219 RESID 34 (K): H 7.933 7.933 7.821 0.112 RESID 35 (V): N 121.590 121.590 122.560 -0.970 RESID 35 (V): C 175.691 175.691 174.958 0.733 RESID 35 (V): CA 62.186 62.186 62.273 -0.087 RESID 35 (V): CB 32.591 32.591 31.803 0.788 RESID 35 (V): H 7.995 7.995 8.488 -0.493 RESID 36 (I): N 124.025 124.025 121.419 2.606 RESID 36 (I): C 175.266 175.266 175.167 0.099 RESID 36 (I): CA 60.495 60.495 60.294 0.201 RESID 36 (I): CB 38.489 38.489 39.292 -0.803 RESID 36 (I): H 8.034 8.034 7.598 0.436 RESID 37 (D): N 125.860 125.860 124.215 1.645 RESID 37 (D): C 175.014 175.014 174.948 0.066 RESID 37 (D): CA 53.719 53.719 55.309 -1.590 RESID 37 (D): CB 41.755 41.755 40.163 1.591 RESID 37 (D): H 8.190 8.190 8.741 -0.551 RESID 38 (N): N 120.770 120.770 120.907 -0.137 RESID 38 (N): C 174.821 174.821 174.954 -0.133 RESID 38 (N): CA 53.157 53.157 53.425 -0.268 RESID 38 (N): CB 38.663 38.663 39.788 -1.125 RESID 38 (N): H 8.334 8.334 8.237 0.097 RESID 39 (T): N 115.976 115.976 113.644 2.332 RESID 39 (T): C 175.226 175.226 173.902 1.324 RESID 39 (T): CA 62.215 62.215 61.458 0.757 RESID 39 (T): CB 69.618 69.618 69.688 -0.070 RESID 39 (T): H 8.508 8.508 8.227 0.281 RESID 40 (G): N 115.818 115.818 112.430 3.388 RESID 40 (G): C 172.862 172.862 173.616 -0.754 RESID 40 (G): CA 46.168 46.168 45.280 0.888 RESID 40 (G): H 8.819 8.819 8.272 0.547 RESID 41 (T): N 119.787 119.787 120.208 -0.421 RESID 41 (T): C 172.914 172.914 173.627 -0.713 RESID 41 (T): CA 61.321 61.321 62.735 -1.414 RESID 41 (T): CB 71.499 71.499 70.136 1.363 RESID 41 (T): H 8.117 8.117 8.348 -0.231 RESID 42 (W): N 128.090 128.090 130.374 -2.284 RESID 42 (W): C 174.627 174.627 175.034 -0.407 RESID 42 (W): CA 55.122 55.122 55.821 -0.699 RESID 42 (W): CB 31.905 31.905 32.336 -0.431 RESID 42 (W): H 8.178 8.178 8.689 -0.511 RESID 43 (G): N 109.883 109.883 113.492 -3.609 RESID 43 (G): C 172.317 172.317 171.793 0.524 RESID 43 (G): CA 44.176 44.176 44.394 -0.218 RESID 43 (G): H 8.892 8.892 8.346 0.546 RESID 44 (I): N 118.005 118.005 114.620 3.385 RESID 44 (I): C 173.071 173.071 174.134 -1.063 RESID 44 (I): CA 58.606 58.606 58.441 0.165 RESID 44 (I): CB 42.130 42.130 41.556 0.574 RESID 44 (I): H 8.879 8.879 7.715 1.164 RESID 45 (R): N 120.855 120.855 118.905 1.950 RESID 45 (R): C 174.942 174.942 175.036 -0.094 RESID 45 (R): CA 52.889 52.889 54.652 -1.763 RESID 45 (R): CB 33.952 33.952 34.750 -0.798 RESID 45 (R): H 8.708 8.708 7.953 0.755 RESID 46 (A): N 119.127 119.127 125.340 -6.213 RESID 46 (A): C 175.693 175.693 175.455 0.238 RESID 46 (A): CA 50.620 50.620 52.052 -1.432 RESID 46 (A): CB 21.782 21.782 21.617 0.165 RESID 46 (A): H 8.419 8.419 8.897 -0.478 RESID 47 (G): N 107.350 107.350 110.398 -3.048 RESID 47 (G): C 171.353 171.353 172.177 -0.824 RESID 47 (G): CA 45.630 45.630 46.311 -0.681 RESID 47 (G): H 7.819 7.819 8.973 -1.154 RESID 48 (Q): N 118.061 118.061 121.196 -3.135 RESID 48 (Q): C 173.671 173.671 174.415 -0.744 RESID 48 (Q): CA 54.365 54.365 55.440 -1.075 RESID 48 (Q): CB 32.912 32.912 32.493 0.419 RESID 48 (Q): H 8.483 8.483 8.242 0.241 RESID 49 (Q): N 122.691 122.691 123.339 -0.648 RESID 49 (Q): C 173.291 173.291 174.198 -0.907 RESID 49 (Q): CA 54.593 54.593 55.325 -0.732 RESID 49 (Q): CB 30.750 30.750 32.745 -1.995 RESID 49 (Q): H 9.319 9.319 8.489 0.830 RESID 50 (F): N 126.379 126.379 124.288 2.091 RESID 50 (F): C 175.918 175.918 176.968 -1.050 RESID 50 (F): CA 55.013 55.013 56.070 -1.057 RESID 50 (F): CB 39.974 39.974 41.707 -1.733 RESID 50 (F): H 8.781 8.781 8.412 0.369 RESID 51 (E): N 121.087 121.087 119.504 1.583 RESID 51 (E): C 178.452 178.452 176.586 1.866 RESID 51 (E): CA 60.435 60.435 59.554 0.881 RESID 51 (E): CB 28.686 28.686 29.444 -0.758 RESID 51 (E): H 8.975 8.975 8.069 0.906 RESID 52 (Q): N 111.198 111.198 114.995 -3.797 RESID 52 (Q): C 176.031 176.031 175.490 0.541 RESID 52 (Q): CA 55.836 55.836 54.552 1.284 RESID 52 (Q): CB 28.617 28.617 28.942 -0.324 RESID 52 (Q): H 7.955 7.955 7.887 0.068 RESID 53 (G): N 110.800 110.800 108.329 2.471 RESID 53 (G): C 169.076 169.076 173.991 -4.915 RESID 53 (G): CA 45.303 45.303 45.815 -0.512 RESID 53 (G): H 6.696 6.696 7.800 -1.104 RESID 54 (R): N 111.857 111.857 117.931 -6.074 RESID 54 (R): C 172.397 172.397 173.630 -1.233 RESID 54 (R): CA 54.227 54.227 56.522 -2.295 RESID 54 (R): CB 31.755 31.755 32.060 -0.306 RESID 54 (R): H 8.216 8.216 8.756 -0.540 RESID 55 (Y): N 116.379 116.379 118.450 -2.071 RESID 55 (Y): C 175.461 175.461 174.399 1.062 RESID 55 (Y): CA 55.296 55.296 56.596 -1.300 RESID 55 (Y): CB 41.539 41.539 43.346 -1.807 RESID 55 (Y): H 8.477 8.477 8.716 -0.239 RESID 56 (Y): N 114.651 114.651 116.821 -2.170 RESID 56 (Y): C 173.431 173.431 172.530 0.901 RESID 56 (Y): CA 55.886 55.886 56.558 -0.672 RESID 56 (Y): CB 37.595 37.595 39.386 -1.792 RESID 56 (Y): H 8.221 8.221 7.869 0.352 RESID 57 (A): N 125.460 125.460 127.714 -2.254 RESID 57 (A): C 175.737 175.737 176.846 -1.109 RESID 57 (A): CA 49.148 49.148 50.297 -1.149 RESID 57 (A): CB 20.777 20.777 21.274 -0.497 RESID 57 (A): H 9.034 9.034 8.384 0.650 RESID 58 (T): N 116.923 116.923 114.410 2.513 RESID 58 (T): C 173.462 173.462 173.495 -0.033 RESID 58 (T): CA 61.458 61.458 60.276 1.182 RESID 58 (T): CB 71.683 71.683 70.738 0.945 RESID 58 (T): H 8.907 8.907 8.653 0.254 RESID 59 (Y): N 126.784 126.784 126.233 0.551 RESID 59 (Y): C 173.954 173.954 175.044 -1.090 RESID 59 (Y): CA 55.682 55.682 57.997 -2.315 RESID 59 (Y): CB 41.320 41.320 39.410 1.910 RESID 59 (Y): H 8.974 8.974 8.302 0.672 RESID 60 (E): N 124.211 124.211 122.548 1.663 RESID 60 (E): C 173.989 173.989 175.132 -1.143 RESID 60 (E): CA 52.924 52.924 54.519 -1.595 RESID 60 (E): CB 33.742 33.742 34.118 -0.376 RESID 60 (E): H 8.049 8.049 8.281 -0.232 RESID 61 (N): N 118.358 118.358 116.267 2.091 RESID 61 (N): C 173.609 173.609 174.327 -0.718 RESID 61 (N): CA 52.281 52.281 52.773 -0.492 RESID 61 (N): H 8.155 8.155 8.440 -0.285 RESID 62 (I): C 174.902 174.902 175.216 -0.314 RESID 62 (I): CA 60.980 60.980 60.883 0.097 RESID 62 (I): CB 40.772 40.772 39.402 1.370 RESID 63 (S): N 121.368 121.368 121.447 -0.079 RESID 63 (S): C 173.027 173.027 172.982 0.045 RESID 63 (S): CA 57.295 57.295 59.282 -1.987 RESID 63 (S): CB 64.306 64.306 62.826 1.480 RESID 63 (S): H 8.339 8.339 8.628 -0.289 RESID 64 (D): N 124.300 124.300 123.283 1.017 RESID 64 (D): C 176.570 176.570 174.804 1.766 RESID 64 (D): CA 53.291 53.291 54.397 -1.106 RESID 64 (D): CB 42.484 42.484 42.250 0.234 RESID 64 (D): H 8.596 8.596 8.442 0.154 RESID 65 (T): N 116.756 116.756 115.567 1.189 RESID 65 (T): C 175.975 175.975 175.451 0.524 RESID 65 (T): CA 61.608 61.608 63.099 -1.491 RESID 65 (T): CB 68.856 68.856 70.046 -1.190 RESID 65 (T): H 8.581 8.581 8.466 0.115 RESID 66 (S): N 119.276 119.276 117.664 1.612 RESID 66 (S): CA 59.728 59.728 60.062 -0.334 RESID 66 (S): CB 63.514 63.514 63.434 0.080 RESID 66 (S): H 8.492 8.492 8.180 0.312 RESID 67 (S): C 175.122 175.122 175.753 -0.631 RESID 67 (S): CA 58.554 58.554 60.522 -1.968 RESID 68 (G): N 110.266 110.266 108.758 1.508 RESID 68 (G): C 173.832 173.832 173.961 -0.129 RESID 68 (G): CA 45.207 45.207 45.637 -0.430 RESID 68 (G): H 8.184 8.184 8.702 -0.518 RESID 69 (N): N 118.584 118.584 121.022 -2.438 RESID 69 (N): C 174.239 174.239 173.854 0.385 RESID 69 (N): CA 52.730 52.730 52.602 0.128 RESID 69 (N): CB 38.938 38.938 40.745 -1.807 RESID 69 (N): H 7.972 7.972 8.207 -0.235 RESID 73 (Q): C 173.610 173.610 173.478 0.132 RESID 73 (Q): CA 53.449 53.449 55.222 -1.773 RESID 74 (Q): N 123.659 123.659 119.490 4.169 RESID 74 (Q): C 173.276 173.276 174.633 -1.357 RESID 74 (Q): CA 53.544 53.544 54.644 -1.099 RESID 74 (Q): CB 34.344 34.344 33.207 1.137 RESID 74 (Q): H 8.697 8.697 8.080 0.617 RESID 75 (N): N 118.720 118.720 118.430 0.290 RESID 75 (N): C 173.733 173.733 173.974 -0.241 RESID 75 (N): CA 50.269 50.269 53.040 -2.771 RESID 75 (N): CB 40.070 40.070 41.606 -1.536 RESID 75 (N): H 8.295 8.295 8.215 0.080 RESID 76 (L): N 124.353 124.353 124.556 -0.203 RESID 76 (L): C 174.267 174.267 174.773 -0.506 RESID 76 (L): CA 53.916 53.916 54.253 -0.337 RESID 76 (L): CB 44.633 44.633 43.355 1.278 RESID 76 (L): H 8.847 8.847 9.078 -0.231 RESID 77 (L): N 124.437 124.437 125.918 -1.481 RESID 77 (L): C 175.188 175.188 175.821 -0.633 RESID 77 (L): CA 52.934 52.934 53.648 -0.714 RESID 77 (L): CB 45.115 45.115 45.110 0.005 RESID 77 (L): H 9.222 9.222 8.082 1.140 RESID 78 (G): N 107.288 107.288 112.606 -5.318 RESID 78 (G): C 171.733 171.733 172.779 -1.046 RESID 78 (G): CA 44.160 44.160 44.459 -0.299 RESID 78 (G): H 9.132 9.132 8.649 0.483 RESID 79 (S): N 117.437 117.437 119.797 -2.360 RESID 79 (S): C 171.279 171.279 171.799 -0.520 RESID 79 (S): CA 57.272 57.272 56.981 0.291 RESID 79 (S): CB 65.596 65.596 65.994 -0.398 RESID 79 (S): H 8.210 8.210 7.214 0.996 RESID 80 (Y): N 122.901 122.901 126.623 -3.722 RESID 80 (Y): C 173.757 173.757 174.067 -0.310 RESID 80 (Y): CA 56.243 56.243 57.476 -1.233 RESID 80 (Y): CB 42.570 42.570 40.431 2.139 RESID 80 (Y): H 8.092 8.092 7.828 0.264 RESID 81 (D): N 122.808 122.808 127.585 -4.777 RESID 81 (D): C 173.607 173.607 173.641 -0.034 RESID 81 (D): CA 52.665 52.665 53.000 -0.335 RESID 81 (D): CB 45.787 45.787 45.342 0.445 RESID 81 (D): H 8.268 8.268 8.541 -0.273 RESID 82 (A): N 121.201 121.201 121.110 0.091 RESID 82 (A): C 177.094 177.094 175.926 1.168 RESID 82 (A): CA 49.745 49.745 51.102 -1.357 RESID 82 (A): CB 21.511 21.511 21.451 0.060 RESID 82 (A): H 8.931 8.931 8.534 0.397 RESID 83 (F): N 116.305 116.305 120.889 -4.584 RESID 83 (F): C 176.299 176.299 173.853 2.446 RESID 83 (F): CA 52.664 52.664 55.457 -2.793 RESID 83 (F): CB 42.121 42.121 41.398 0.723 RESID 83 (F): H 7.404 7.404 8.283 -0.879 RESID 84 (L): N 122.208 122.208 119.371 2.837 RESID 84 (L): C 173.599 173.599 174.525 -0.926 RESID 84 (L): CA 51.874 51.874 52.498 -0.625 RESID 84 (L): CB 45.366 45.366 47.285 -1.919 RESID 84 (L): H 9.049 9.049 8.036 1.013 RESID 85 (P): C 175.877 175.877 175.969 -0.092 RESID 85 (P): CA 63.041 63.041 62.590 0.451 RESID 85 (P): CB 31.486 31.486 31.444 0.042 RESID 86 (I): N 119.588 119.588 126.738 -7.150 RESID 86 (I): C 175.749 175.749 175.990 -0.241 RESID 86 (I): CA 59.267 59.267 59.904 -0.637 RESID 86 (I): CB 39.835 39.835 36.315 3.520 RESID 86 (I): H 8.205 8.205 7.869 0.336 RESID 87 (G): N 112.396 112.396 117.047 -4.651 RESID 87 (G): C 174.218 174.218 173.689 0.529 RESID 87 (G): CA 45.692 45.692 45.610 0.082 RESID 87 (G): H 8.364 8.364 8.761 -0.397 RESID 88 (D): N 122.109 122.109 120.606 1.503 RESID 88 (D): C 175.839 175.839 174.894 0.945 RESID 88 (D): CA 53.535 53.535 55.524 -1.989 RESID 88 (D): CB 41.132 41.132 41.029 0.103 RESID 88 (D): H 8.249 8.249 8.556 -0.307 RESID 89 (N): N 116.308 116.308 117.149 -0.841 RESID 89 (N): C 175.100 175.100 174.391 0.709 RESID 89 (N): CA 53.922 53.922 53.934 -0.013 RESID 89 (N): CB 38.183 38.183 39.041 -0.858 RESID 89 (N): H 8.449 8.449 8.567 -0.118 RESID 90 (N): N 115.987 115.987 117.070 -1.083 RESID 90 (N): C 173.909 173.909 174.030 -0.121 RESID 90 (N): CA 54.386 54.386 53.438 0.948 RESID 90 (N): CB 37.657 37.657 40.628 -2.971 RESID 90 (N): H 8.477 8.477 8.567 -0.090 RESID 91 (T): N 116.991 116.991 109.000 7.991 RESID 91 (T): C 173.763 173.763 173.023 0.740 RESID 91 (T): CA 62.170 62.170 60.899 1.271 RESID 91 (T): CB 68.706 68.706 72.012 -3.306 RESID 91 (T): H 7.600 7.600 7.674 -0.074 RESID 92 (K): N 124.349 124.349 124.245 0.104 RESID 92 (K): C 175.815 175.815 176.306 -0.491 RESID 92 (K): CA 54.406 54.406 55.090 -0.684 RESID 92 (K): CB 34.498 34.498 34.282 0.216 RESID 92 (K): H 9.249 9.249 8.521 0.728 RESID 93 (L): N 123.462 123.462 128.848 -5.386 RESID 93 (L): C 176.260 176.260 175.366 0.894 RESID 93 (L): CA 53.829 53.829 55.380 -1.550 RESID 93 (L): CB 43.614 43.614 41.838 1.776 RESID 93 (L): H 8.650 8.650 8.642 0.008 RESID 94 (F): N 119.497 119.497 127.963 -8.466 RESID 94 (F): C 173.154 173.154 174.973 -1.819 RESID 94 (F): CA 55.136 55.136 55.105 0.031 RESID 94 (F): CB 44.093 44.093 42.789 1.304 RESID 94 (F): H 8.485 8.485 7.970 0.515 RESID 95 (G): N 105.945 105.945 110.823 -4.878 RESID 95 (G): C 171.815 171.815 171.912 -0.097 RESID 95 (G): CA 44.382 44.382 45.094 -0.712 RESID 95 (G): H 8.256 8.256 7.704 0.552 RESID 96 (G): N 110.432 110.432 107.781 2.651 RESID 96 (G): C 171.826 171.826 172.141 -0.315 RESID 96 (G): CA 46.886 46.886 46.157 0.729 RESID 96 (G): H 9.005 9.005 8.250 0.755 RESID 97 (A): N 117.509 117.509 123.129 -5.620 RESID 97 (A): C 176.928 176.928 176.362 0.566 RESID 97 (A): CA 49.401 49.401 50.072 -0.671 RESID 97 (A): CB 23.425 23.425 21.886 1.540 RESID 97 (A): H 8.039 8.039 8.717 -0.678 RESID 98 (T): N 118.891 118.891 108.633 10.258 RESID 98 (T): C 172.492 172.492 173.226 -0.734 RESID 98 (T): CA 61.730 61.730 60.640 1.090 RESID 98 (T): CB 73.046 73.046 72.343 0.703 RESID 98 (T): H 8.379 8.379 8.089 0.290 RESID 99 (L): N 124.958 124.958 121.512 3.446 RESID 99 (L): C 175.753 175.753 174.886 0.867 RESID 99 (L): CA 53.474 53.474 55.055 -1.581 RESID 99 (L): CB 47.243 47.243 46.144 1.099 RESID 99 (L): H 8.880 8.880 8.417 0.463 RESID 100 (G): N 106.645 106.645 113.010 -6.365 RESID 100 (G): C 169.886 169.886 171.910 -2.024 RESID 100 (G): CA 46.631 46.631 44.814 1.817 RESID 100 (G): H 8.635 8.635 8.501 0.134 RESID 101 (L): N 121.823 121.823 126.620 -4.797 RESID 101 (L): C 174.876 174.876 174.732 0.144 RESID 101 (L): CA 53.071 53.071 53.920 -0.849 RESID 101 (L): CB 46.646 46.646 45.685 0.960 RESID 101 (L): H 9.088 9.088 8.742 0.346 RESID 102 (V): N 118.857 118.857 125.010 -6.153 RESID 102 (V): C 174.015 174.015 174.970 -0.955 RESID 102 (V): CA 59.666 59.666 60.544 -0.878 RESID 102 (V): CB 35.406 35.406 33.634 1.772 RESID 102 (V): H 8.291 8.291 8.567 -0.276 RESID 103 (K): N 126.552 126.552 125.100 1.452 RESID 103 (K): C 174.712 174.712 174.456 0.256 RESID 103 (K): CA 54.433 54.433 54.715 -0.282 RESID 103 (K): CB 35.733 35.733 35.803 -0.070 RESID 103 (K): H 9.141 9.141 7.993 1.148 RESID 104 (L): N 129.605 129.605 125.122 4.483 RESID 104 (L): C 175.344 175.344 176.260 -0.916 RESID 104 (L): CA 53.492 53.492 54.313 -0.821 RESID 104 (L): CB 45.004 45.004 43.961 1.043 RESID 104 (L): H 8.921 8.921 8.659 0.262 RESID 105 (E): C 174.715 174.715 175.559 -0.844 RESID 105 (E): CA 54.626 54.626 55.294 -0.668 RESID 105 (E): CB 33.055 33.055 32.217 0.838 RESID 106 (Q): N 121.991 121.991 121.311 0.680 RESID 106 (Q): C 175.002 175.002 175.563 -0.561 RESID 106 (Q): CA 54.679 54.679 55.797 -1.118 RESID 106 (Q): CB 30.252 30.252 29.240 1.012 RESID 106 (Q): H 8.532 8.532 8.408 0.124 RESID 107 (D): N 123.884 123.884 124.195 -0.311 RESID 107 (D): C 176.352 176.352 177.443 -1.091 RESID 107 (D): CA 54.108 54.108 55.197 -1.089 RESID 107 (D): CB 41.448 41.448 41.278 0.170 RESID 107 (D): H 8.414 8.414 8.731 -0.317 RESID 108 (G): N 110.294 110.294 106.106 4.188 RESID 108 (G): C 174.111 174.111 173.510 0.601 RESID 108 (G): CA 44.992 44.992 44.832 0.160 RESID 108 (G): H 8.226 8.226 8.461 -0.235 RESID 109 (K): N 121.045 121.045 119.928 1.117 RESID 109 (K): C 176.988 176.988 175.968 1.020 RESID 109 (K): CA 56.243 56.243 55.207 1.036 RESID 109 (K): CB 31.957 31.957 33.072 -1.115 RESID 109 (K): H 8.130 8.130 7.777 0.353 RESID 110 (G): N 109.975 109.975 110.598 -0.623 RESID 110 (G): C 173.856 173.856 174.197 -0.341 RESID 110 (G): CA 44.969 44.969 44.273 0.696 RESID 110 (G): H 8.313 8.313 8.349 -0.036 RESID 111 (F): N 119.873 119.873 123.772 -3.899 RESID 111 (F): C 175.195 175.195 174.942 0.253 RESID 111 (F): CA 57.334 57.334 57.681 -0.347 RESID 111 (F): CB 39.311 39.311 38.773 0.538 RESID 111 (F): H 7.848 7.848 8.568 -0.720 RESID 112 (K): N 122.900 122.900 125.857 -2.957 RESID 112 (K): C 175.898 175.898 175.341 0.557 RESID 112 (K): CA 55.928 55.928 54.442 1.486 RESID 112 (K): CB 32.741 32.741 34.724 -1.983 RESID 112 (K): H 8.073 8.073 8.036 0.037 RESID 113 (R): N 123.302 123.302 122.203 1.099 RESID 113 (R): C 175.762 175.762 175.387 0.375 RESID 113 (R): CA 55.877 55.877 56.512 -0.635 RESID 113 (R): CB 30.678 30.678 29.661 1.017 RESID 113 (R): H 8.277 8.277 8.441 -0.164 RESID 114 (D): N 122.193 122.193 123.116 -0.923 RESID 114 (D): C 175.875 175.875 175.357 0.518 RESID 114 (D): CA 54.219 54.219 53.173 1.046 RESID 114 (D): CB 41.279 41.279 42.338 -1.059 RESID 114 (D): H 8.300 8.300 8.123 0.177 RESID 115 (S): N 114.844 114.844 113.938 0.906 RESID 115 (S): C 173.567 173.567 172.324 1.243 RESID 115 (S): CA 57.538 57.538 58.946 -1.408 RESID 115 (S): CB 64.306 64.306 63.380 0.926 RESID 115 (S): H 8.071 8.071 8.602 -0.531 RESID 116 (D): N 122.371 122.371 123.691 -1.320 RESID 116 (D): C 175.096 175.096 174.632 0.464 RESID 116 (D): CA 53.960 53.960 54.158 -0.198 RESID 116 (D): CB 42.394 42.394 41.696 0.698 RESID 116 (D): H 8.400 8.400 8.469 -0.069 RESID 117 (V): N 120.462 120.462 123.329 -2.867 RESID 117 (V): C 175.349 175.349 175.140 0.209 RESID 117 (V): CA 60.785 60.785 60.321 0.464 RESID 117 (V): CB 33.507 33.507 33.089 0.418 RESID 117 (V): H 8.014 8.014 8.082 -0.068 RESID 118 (G): N 112.807 112.807 115.185 -2.378 RESID 118 (G): C 172.079 172.079 172.315 -0.236 RESID 118 (G): CA 43.255 43.255 44.012 -0.757 RESID 118 (G): H 8.871 8.871 8.012 0.859 RESID 119 (Y): N 117.704 117.704 119.627 -1.923 RESID 119 (Y): C 175.024 175.024 173.755 1.269 RESID 119 (Y): CA 55.968 55.968 57.156 -1.188 RESID 119 (Y): CB 41.089 41.089 41.447 -0.358 RESID 119 (Y): H 8.406 8.406 7.820 0.586 RESID 120 (A): N 122.050 122.050 127.075 -5.025 RESID 120 (A): C 175.218 175.218 175.623 -0.405 RESID 120 (A): CA 49.661 49.661 49.601 0.060 RESID 120 (A): CB 23.187 23.187 22.842 0.345 RESID 120 (A): H 8.605 8.605 8.881 -0.276 RESID 121 (A): N 119.839 119.839 123.564 -3.725 RESID 121 (A): C 175.881 175.881 175.732 0.149 RESID 121 (A): CA 50.340 50.340 52.517 -2.176 RESID 121 (A): CB 22.465 22.465 21.349 1.116 RESID 121 (A): H 8.476 8.476 8.094 0.382 RESID 122 (G): N 107.807 107.807 109.456 -1.649 RESID 122 (G): C 171.191 171.191 172.285 -1.094 RESID 122 (G): CA 46.065 46.065 45.827 0.238 RESID 122 (G): H 8.931 8.931 8.058 0.873 RESID 123 (L): N 118.400 118.400 119.151 -0.751 RESID 123 (L): C 174.684 174.684 174.255 0.429 RESID 123 (L): CA 53.227 53.227 55.068 -1.841 RESID 123 (L): CB 48.385 48.385 47.114 1.271 RESID 123 (L): H 8.351 8.351 8.838 -0.487 RESID 124 (Q): N 113.455 113.455 117.706 -4.251 RESID 124 (Q): C 173.895 173.895 173.574 0.321 RESID 124 (Q): CA 54.004 54.004 54.394 -0.390 RESID 124 (Q): CB 28.135 28.135 33.646 -5.511 RESID 124 (Q): H 8.159 8.159 8.205 -0.046 RESID 125 (A): N 118.711 118.711 121.036 -2.325 RESID 125 (A): C 174.962 174.962 174.925 0.037 RESID 125 (A): CA 50.796 50.796 52.435 -1.639 RESID 125 (A): CB 22.006 22.006 21.227 0.780 RESID 125 (A): H 8.638 8.638 8.084 0.554 RESID 126 (G): N 103.783 103.783 108.328 -4.545 RESID 126 (G): C 170.390 170.390 172.236 -1.846 RESID 126 (G): CA 46.410 46.410 45.674 0.736 RESID 126 (G): H 7.103 7.103 8.726 -1.623 RESID 127 (I): N 118.306 118.306 116.399 1.907 RESID 127 (I): C 172.353 172.353 174.176 -1.823 RESID 127 (I): CA 58.593 58.593 61.180 -2.587 RESID 127 (I): CB 42.164 42.164 41.005 1.159 RESID 127 (I): H 8.564 8.564 8.010 0.554 RESID 128 (L): N 129.339 129.339 126.800 2.539 RESID 128 (L): C 173.613 173.613 176.788 -3.175 RESID 128 (L): CA 53.528 53.528 54.301 -0.773 RESID 128 (L): CB 46.804 46.804 42.027 4.777 RESID 128 (L): H 9.236 9.236 8.269 0.967 RESID 129 (Q): N 126.801 126.801 122.852 3.949 RESID 129 (Q): C 175.093 175.093 175.125 -0.032 RESID 129 (Q): CA 53.194 53.194 54.541 -1.347 RESID 129 (Q): CB 30.947 30.947 30.761 0.186 RESID 129 (Q): H 9.352 9.352 9.133 0.219 RESID 130 (E): N 126.822 126.822 120.972 5.850 RESID 130 (E): C 176.651 176.651 175.781 0.870 RESID 130 (E): CA 56.181 56.181 55.642 0.539 RESID 130 (E): CB 27.761 27.761 31.789 -4.028 RESID 130 (E): H 8.518 8.518 8.781 -0.263 RESID 131 (L): N 126.031 126.031 124.391 1.640 RESID 131 (L): C 176.044 176.044 177.199 -1.155 RESID 131 (L): CA 55.175 55.175 56.126 -0.951 RESID 131 (L): CB 43.855 43.855 44.228 -0.373 RESID 131 (L): H 8.708 8.708 8.500 0.208 RESID 132 (S): N 113.049 113.049 111.634 1.415 RESID 132 (S): C 174.092 174.092 173.572 0.520 RESID 132 (S): CA 55.993 55.993 57.670 -1.677 RESID 132 (S): CB 64.945 64.945 63.664 1.281 RESID 132 (S): H 8.282 8.282 7.976 0.306 RESID 133 (K): C 176.346 176.346 175.391 0.955 RESID 133 (K): CA 58.497 58.497 56.929 1.568 RESID 133 (K): CB 31.009 31.009 30.971 0.038 RESID 134 (N): N 110.795 110.795 116.800 -6.005 RESID 134 (N): C 173.897 173.897 173.855 0.042 RESID 134 (N): CA 53.578 53.578 53.549 0.029 RESID 134 (N): CB 40.830 40.830 41.154 -0.324 RESID 134 (N): H 7.761 7.761 8.450 -0.689 RESID 135 (A): N 122.181 122.181 120.715 1.466 RESID 135 (A): C 176.250 176.250 175.069 1.181 RESID 135 (A): CA 51.157 51.157 51.675 -0.518 RESID 135 (A): CB 22.133 22.133 21.702 0.431 RESID 135 (A): H 7.562 7.562 7.909 -0.347 RESID 136 (S): N 114.617 114.617 112.938 1.679 RESID 136 (S): C 172.507 172.507 172.507 0.000 RESID 136 (S): CA 56.164 56.164 57.152 -0.988 RESID 136 (S): CB 66.255 66.255 66.768 -0.513 RESID 136 (S): H 8.717 8.717 8.536 0.181 RESID 137 (I): N 114.495 114.495 121.585 -7.090 RESID 137 (I): C 173.136 173.136 173.309 -0.173 RESID 137 (I): CA 58.420 58.420 59.458 -1.038 RESID 137 (I): CB 42.700 42.700 41.523 1.177 RESID 137 (I): H 8.592 8.592 9.074 -0.482 RESID 138 (E): N 122.016 122.016 127.405 -5.389 RESID 138 (E): C 173.792 173.792 175.223 -1.431 RESID 138 (E): CA 53.537 53.537 53.790 -0.253 RESID 138 (E): CB 35.118 35.118 33.718 1.400 RESID 138 (E): H 8.902 8.902 9.132 -0.230 RESID 139 (G): N 107.847 107.847 105.366 2.481 RESID 139 (G): C 171.817 171.817 172.702 -0.885 RESID 139 (G): CA 44.070 44.070 45.650 -1.580 RESID 139 (G): H 8.485 8.485 7.937 0.548 RESID 140 (G): N 108.290 108.290 108.426 -0.136 RESID 140 (G): C 169.172 169.172 171.680 -2.508 RESID 140 (G): CA 45.714 45.714 45.560 0.154 RESID 140 (G): H 7.841 7.841 8.544 -0.703 RESID 141 (Y): N 119.674 119.674 118.598 1.076 RESID 141 (Y): C 173.643 173.643 174.182 -0.539 RESID 141 (Y): CA 55.179 55.179 57.082 -1.903 RESID 141 (Y): CB 43.144 43.144 43.603 -0.459 RESID 141 (Y): H 8.726 8.726 8.766 -0.040 RESID 142 (R): N 125.021 125.021 121.889 3.132 RESID 142 (R): C 173.533 173.533 173.899 -0.366 RESID 142 (R): CA 53.813 53.813 54.797 -0.985 RESID 142 (R): CB 33.239 33.239 34.464 -1.224 RESID 142 (R): H 8.502 8.502 8.271 0.231 RESID 143 (Y): N 128.805 128.805 125.000 3.805 RESID 143 (Y): C 173.475 173.475 174.658 -1.183 RESID 143 (Y): CA 56.428 56.428 57.076 -0.648 RESID 143 (Y): CB 41.642 41.642 40.768 0.874 RESID 143 (Y): H 8.978 8.978 8.961 0.017 RESID 144 (L): N 125.513 125.513 119.449 6.064 RESID 144 (L): C 175.370 175.370 174.752 0.618 RESID 144 (L): CA 52.893 52.893 54.407 -1.514 RESID 144 (L): CB 45.924 45.924 45.900 0.024 RESID 144 (L): H 8.117 8.117 8.572 -0.455 RESID 145 (R): N 122.193 122.193 119.506 2.687 RESID 145 (R): C 175.452 175.452 175.063 0.389 RESID 145 (R): CA 54.077 54.077 55.199 -1.121 RESID 145 (R): CB 31.377 31.377 33.698 -2.321 RESID 145 (R): H 8.810 8.810 8.122 0.688 RESID 146 (T): C 172.708 172.708 173.839 -1.131 RESID 146 (T): CA 59.117 59.117 60.194 -1.077 RESID 146 (T): CB 70.345 70.345 70.027 0.318 RESID 147 (N): N 120.236 120.236 125.470 -5.234 RESID 147 (N): C 175.341 175.341 174.143 1.198 RESID 147 (N): CA 51.880 51.880 52.856 -0.976 RESID 147 (N): CB 38.462 38.462 40.103 -1.641 RESID 147 (N): H 8.259 8.259 8.690 -0.431 RESID 148 (A): N 124.724 124.724 124.905 -0.181 RESID 148 (A): C 176.378 176.378 176.426 -0.048 RESID 148 (A): CA 52.179 52.179 52.061 0.118 RESID 148 (A): CB 18.626 18.626 19.204 -0.578 RESID 148 (A): H 8.256 8.256 8.506 -0.250 RESID 149 (S): N 115.670 115.670 114.260 1.410 RESID 149 (S): C 174.123 174.123 172.710 1.413 RESID 149 (S): CA 57.281 57.281 57.947 -0.666 RESID 149 (S): CB 64.685 64.685 64.959 -0.274 RESID 149 (S): H 8.372 8.372 7.753 0.619 RESID 150 (T): N 115.292 115.292 117.098 -1.806 RESID 150 (T): C 173.858 173.858 172.770 1.088 RESID 150 (T): CA 61.189 61.189 62.365 -1.176 RESID 150 (T): CB 69.105 69.105 69.580 -0.475 RESID 150 (T): H 8.228 8.228 8.290 -0.062 RESID 151 (E): N 123.244 123.244 126.488 -3.244 RESID 151 (E): C 176.121 176.121 174.852 1.269 RESID 151 (E): CA 56.002 56.002 55.615 0.387 RESID 151 (E): CB 29.931 29.931 30.342 -0.411 RESID 151 (E): H 8.186 8.186 8.209 -0.023 RESID 152 (M): N 121.600 121.600 119.954 1.646 RESID 152 (M): C 175.810 175.810 176.261 -0.451 RESID 152 (M): CA 55.254 55.254 56.443 -1.189 RESID 152 (M): CB 33.247 33.247 33.584 -0.337 RESID 152 (M): H 8.248 8.248 8.491 -0.243 RESID 153 (T): N 117.486 117.486 116.614 0.872 RESID 153 (T): C 172.907 172.907 172.636 0.271 RESID 153 (T): CA 59.365 59.365 60.046 -0.681 RESID 153 (T): CB 69.366 69.366 68.757 0.609 RESID 153 (T): H 8.113 8.113 7.587 0.526 RESID 156 (G): C 174.620 174.620 173.277 1.343 RESID 156 (G): CA 45.280 45.280 44.510 0.770 RESID 157 (G): N 109.059 109.059 108.485 0.574 RESID 157 (G): C 173.801 173.801 173.140 0.661 RESID 157 (G): CA 44.929 44.929 44.810 0.118 RESID 157 (G): H 8.175 8.175 7.917 0.258 RESID 158 (N): N 118.630 118.630 117.935 0.695 RESID 158 (N): C 175.025 175.025 176.281 -1.256 RESID 158 (N): CA 52.791 52.791 53.695 -0.904 RESID 158 (N): CB 38.532 38.532 38.982 -0.450 RESID 158 (N): H 8.114 8.114 8.632 -0.518 RESID 159 (K): N 121.755 121.755 119.853 1.902 RESID 159 (K): C 176.361 176.361 176.356 0.005 RESID 159 (K): CA 56.472 56.472 56.424 0.048 RESID 159 (K): CB 32.403 32.403 33.147 -0.744 RESID 159 (K): H 8.169 8.169 7.963 0.206 RESID 160 (L): N 123.084 123.084 114.339 8.745 RESID 160 (L): C 177.408 177.408 177.375 0.033 RESID 160 (L): CA 55.162 55.162 55.425 -0.263 RESID 160 (L): CB 42.690 42.690 42.790 -0.100 RESID 160 (L): H 8.173 8.173 7.900 0.273 RESID 161 (G): N 109.180 109.180 108.700 0.480 RESID 161 (G): C 173.574 173.574 173.939 -0.365 RESID 161 (G): CA 44.877 44.877 45.139 -0.262 RESID 161 (G): H 8.117 8.117 8.129 -0.012 RESID 162 (S): N 115.719 115.719 115.270 0.449 RESID 162 (S): C 173.715 173.715 174.652 -0.937 RESID 162 (S): CA 57.965 57.965 57.862 0.103 RESID 162 (S): CB 63.856 63.856 65.043 -1.187 RESID 162 (S): H 8.064 8.064 7.869 0.195 RESID 163 (L): N 123.433 123.433 120.413 3.020 RESID 163 (L): C 175.609 175.609 176.683 -1.074 RESID 163 (L): CA 54.385 54.385 55.391 -1.006 RESID 163 (L): CB 43.046 43.046 43.075 -0.029 RESID 163 (L): H 8.282 8.282 8.220 0.062 RESID 164 (D): N 122.223 122.223 119.657 2.566 RESID 164 (D): C 175.122 175.122 176.411 -1.289 RESID 164 (D): CA 53.400 53.400 54.511 -1.111 RESID 164 (D): CB 41.200 41.200 40.896 0.304 RESID 164 (D): H 8.356 8.356 7.980 0.376 RESID 167 (S): C 172.472 172.472 173.618 -1.146 RESID 167 (S): CA 56.760 56.760 58.683 -1.923 RESID 168 (S): N 115.939 115.939 117.019 -1.080 RESID 168 (S): C 173.318 173.318 172.770 0.548 RESID 168 (S): CA 56.763 56.763 57.728 -0.965 RESID 168 (S): CB 65.286 65.286 66.079 -0.793 RESID 168 (S): H 8.678 8.678 8.678 0.000 RESID 169 (S): C 172.500 172.500 173.829 -1.329 RESID 169 (S): CA 56.569 56.569 57.499 -0.930 RESID 169 (S): CB 65.738 65.738 63.702 2.036 RESID 170 (Q): N 122.951 122.951 124.773 -1.822 RESID 170 (Q): C 174.697 174.697 174.479 0.218 RESID 170 (Q): CA 54.038 54.038 54.293 -0.255 RESID 170 (Q): CB 32.383 32.383 32.855 -0.472 RESID 170 (Q): H 8.745 8.745 7.714 1.031 RESID 171 (F): N 125.628 125.628 120.881 4.747 RESID 171 (F): C 174.628 174.628 175.342 -0.714 RESID 171 (F): CA 56.200 56.200 57.392 -1.192 RESID 171 (F): CB 41.552 41.552 42.077 -0.525 RESID 171 (F): H 7.771 7.771 8.505 -0.734 RESID 172 (Y): N 121.558 121.558 120.245 1.313 RESID 172 (Y): C 171.727 171.727 174.057 -2.330 RESID 172 (Y): CA 56.046 56.046 57.681 -1.635 RESID 172 (Y): CB 42.439 42.439 42.786 -0.347 RESID 172 (Y): H 8.696 8.696 8.394 0.302 RESID 173 (L): N 119.230 119.230 127.098 -7.868 RESID 173 (L): C 176.352 176.352 174.572 1.780 RESID 173 (L): CA 52.743 52.743 54.889 -2.146 RESID 173 (L): CB 46.537 46.537 46.227 0.310 RESID 173 (L): H 8.971 8.971 8.437 0.534 RESID 174 (G): N 107.248 107.248 109.990 -2.742 RESID 174 (G): C 170.680 170.680 171.888 -1.208 RESID 174 (G): CA 44.920 44.920 45.724 -0.804 RESID 174 (G): H 9.085 9.085 9.062 0.023 RESID 175 (A): N 121.461 121.461 121.340 0.121 RESID 175 (A): C 174.546 174.546 176.339 -1.793 RESID 175 (A): CA 50.312 50.312 49.635 0.677 RESID 175 (A): CB 21.643 21.643 21.977 -0.334 RESID 175 (A): H 8.575 8.575 7.895 0.680 RESID 176 (N): N 117.370 117.370 118.190 -0.820 RESID 176 (N): C 173.370 173.370 173.042 0.328 RESID 176 (N): CA 51.599 51.599 53.534 -1.935 RESID 176 (N): CB 41.957 41.957 42.129 -0.172 RESID 176 (N): H 8.762 8.762 8.658 0.104 RESID 177 (Y): N 122.724 122.724 126.790 -4.066 RESID 177 (Y): C 173.924 173.924 173.476 0.448 RESID 177 (Y): CA 56.438 56.438 57.676 -1.238 RESID 177 (Y): CB 42.401 42.401 41.324 1.077 RESID 177 (Y): H 9.570 9.570 8.752 0.818 RESID 178 (K): N 127.067 127.067 125.837 1.230 RESID 178 (K): C 174.336 174.336 175.638 -1.302 RESID 178 (K): CA 54.243 54.243 55.961 -1.718 RESID 178 (K): CB 33.951 33.951 33.670 0.281 RESID 178 (K): H 8.284 8.284 8.300 -0.016 N HA C CA CB H RESID 4 (N): 4.763 ----- -0.336 -1.366 -0.021 0.273 RESID 5 (F): -7.046 ----- -0.871 -0.289 -0.367 0.300 RESID 6 (V): -4.819 ----- 0.550 -1.676 1.119 0.293 RESID 7 (G): -2.228 ----- -1.292 2.140 ----- 1.306 RESID 8 (L): 0.086 ----- 0.184 -0.716 1.133 0.771 RESID 9 (T): -5.200 ----- 0.365 -2.720 -0.178 0.569 RESID 10 (W): -6.501 ----- 0.452 0.524 -1.576 0.905 RESID 11 (G): -0.990 ----- -0.455 1.215 ----- -0.779 RESID 12 (E): -6.688 ----- -0.124 -1.952 1.169 -0.532 RESID 13 (T): 1.366 ----- 0.096 -0.336 -0.410 0.486 RESID 14 (S): 0.378 ----- -0.002 -1.618 0.610 0.556 RESID 15 (N): 2.191 ----- 0.291 -1.801 0.991 -0.099 RESID 16 (N): -1.276 ----- 1.149 0.336 1.353 -0.011 RESID 21 (K): ----- ----- 1.838 1.179 ----- ----- RESID 22 (S): 3.519 ----- 0.819 -0.889 0.073 0.325 RESID 23 (L): 5.552 ----- 0.633 1.214 1.898 -0.412 RESID 24 (N): 0.333 ----- 0.858 -1.320 -0.298 0.039 RESID 25 (R): 1.184 ----- 0.685 0.722 -1.020 -0.395 RESID 26 (N): -2.133 ----- 1.238 0.765 -1.831 -0.448 RESID 27 (L): -0.237 ----- -0.553 -0.294 -0.447 -0.342 RESID 28 (N): 0.597 ----- 0.829 -0.748 1.081 -0.580 RESID 29 (S): 1.044 ----- 0.064 -0.086 -1.278 -0.056 RESID 30 (P): ----- ----- 0.685 0.193 -0.342 ----- RESID 31 (N): -3.194 ----- 0.762 0.215 -1.078 -0.357 RESID 32 (L): -1.784 ----- 0.442 -1.296 -0.525 -0.631 RESID 33 (D): 2.834 ----- 1.301 -0.428 -1.171 -0.290 RESID 34 (K): 0.729 ----- 0.111 -0.689 0.219 0.112 RESID 35 (V): -0.970 ----- 0.733 -0.087 0.788 -0.493 RESID 36 (I): 2.606 ----- 0.099 0.201 -0.803 0.436 RESID 37 (D): 1.645 ----- 0.066 -1.590 1.591 -0.551 RESID 38 (N): -0.137 ----- -0.133 -0.268 -1.125 0.097 RESID 39 (T): 2.332 ----- 1.324 0.757 -0.070 0.281 RESID 40 (G): 3.388 ----- -0.754 0.888 ----- 0.547 RESID 41 (T): -0.421 ----- -0.713 -1.414 1.363 -0.231 RESID 42 (W): -2.284 ----- -0.407 -0.699 -0.431 -0.511 RESID 43 (G): -3.609 ----- 0.524 -0.218 ----- 0.546 RESID 44 (I): 3.385 ----- -1.063 0.165 0.574 1.164 RESID 45 (R): 1.950 ----- -0.094 -1.763 -0.798 0.755 RESID 46 (A): -6.213 ----- 0.238 -1.432 0.165 -0.478 RESID 47 (G): -3.048 ----- -0.824 -0.681 ----- -1.154 RESID 48 (Q): -3.135 ----- -0.744 -1.075 0.419 0.241 RESID 49 (Q): -0.648 ----- -0.907 -0.732 -1.995 0.830 RESID 50 (F): 2.091 ----- -1.050 -1.057 -1.733 0.369 RESID 51 (E): 1.583 ----- 1.866 0.881 -0.758 0.906 RESID 52 (Q): -3.797 ----- 0.541 1.284 -0.324 0.068 RESID 53 (G): 2.471 ----- -4.915 -0.512 ----- -1.104 RESID 54 (R): -6.074 ----- -1.233 -2.295 -0.306 -0.540 RESID 55 (Y): -2.071 ----- 1.062 -1.300 -1.807 -0.239 RESID 56 (Y): -2.170 ----- 0.901 -0.672 -1.792 0.352 RESID 57 (A): -2.254 ----- -1.109 -1.149 -0.497 0.650 RESID 58 (T): 2.513 ----- -0.033 1.182 0.945 0.254 RESID 59 (Y): 0.551 ----- -1.090 -2.315 1.910 0.672 RESID 60 (E): 1.663 ----- -1.143 -1.595 -0.376 -0.232 RESID 61 (N): 2.091 ----- -0.718 -0.492 ----- -0.285 RESID 62 (I): ----- ----- -0.314 0.097 1.370 ----- RESID 63 (S): -0.079 ----- 0.045 -1.987 1.480 -0.289 RESID 64 (D): 1.017 ----- 1.766 -1.106 0.234 0.154 RESID 65 (T): 1.189 ----- 0.524 -1.491 -1.190 0.115 RESID 66 (S): 1.612 ----- ----- -0.334 0.080 0.312 RESID 67 (S): ----- ----- -0.631 -1.968 ----- ----- RESID 68 (G): 1.508 ----- -0.129 -0.430 ----- -0.518 RESID 69 (N): -2.438 ----- 0.385 0.128 -1.807 -0.235 RESID 73 (Q): ----- ----- 0.132 -1.773 ----- ----- RESID 74 (Q): 4.169 ----- -1.357 -1.099 1.137 0.617 RESID 75 (N): 0.290 ----- -0.241 -2.771 -1.536 0.080 RESID 76 (L): -0.203 ----- -0.506 -0.337 1.278 -0.231 RESID 77 (L): -1.481 ----- -0.633 -0.714 0.005 1.140 RESID 78 (G): -5.318 ----- -1.046 -0.299 ----- 0.483 RESID 79 (S): -2.360 ----- -0.520 0.291 -0.398 0.996 RESID 80 (Y): -3.722 ----- -0.310 -1.233 2.139 0.264 RESID 81 (D): -4.777 ----- -0.034 -0.335 0.445 -0.273 RESID 82 (A): 0.091 ----- 1.168 -1.357 0.060 0.397 RESID 83 (F): -4.584 ----- 2.446 -2.793 0.723 -0.879 RESID 84 (L): 2.837 ----- -0.926 -0.625 -1.919 1.013 RESID 85 (P): ----- ----- -0.092 0.451 0.042 ----- RESID 86 (I): -7.150 ----- -0.241 -0.637 3.520 0.336 RESID 87 (G): -4.651 ----- 0.529 0.082 ----- -0.397 RESID 88 (D): 1.503 ----- 0.945 -1.989 0.103 -0.307 RESID 89 (N): -0.841 ----- 0.709 -0.013 -0.858 -0.118 RESID 90 (N): -1.083 ----- -0.121 0.948 -2.971 -0.090 RESID 91 (T): 7.991 ----- 0.740 1.271 -3.306 -0.074 RESID 92 (K): 0.104 ----- -0.491 -0.684 0.216 0.728 RESID 93 (L): -5.386 ----- 0.894 -1.550 1.776 0.008 RESID 94 (F): -8.466 ----- -1.819 0.031 1.304 0.515 RESID 95 (G): -4.878 ----- -0.097 -0.712 ----- 0.552 RESID 96 (G): 2.651 ----- -0.315 0.729 ----- 0.755 RESID 97 (A): -5.620 ----- 0.566 -0.671 1.540 -0.678 RESID 98 (T): 10.258 ----- -0.734 1.090 0.703 0.290 RESID 99 (L): 3.446 ----- 0.867 -1.581 1.099 0.463 RESID 100 (G): -6.365 ----- -2.024 1.817 ----- 0.134 RESID 101 (L): -4.797 ----- 0.144 -0.849 0.960 0.346 RESID 102 (V): -6.153 ----- -0.955 -0.878 1.772 -0.276 RESID 103 (K): 1.452 ----- 0.256 -0.282 -0.070 1.148 RESID 104 (L): 4.483 ----- -0.916 -0.821 1.043 0.262 RESID 105 (E): ----- ----- -0.844 -0.668 0.838 ----- RESID 106 (Q): 0.680 ----- -0.561 -1.118 1.012 0.124 RESID 107 (D): -0.311 ----- -1.091 -1.089 0.170 -0.317 RESID 108 (G): 4.188 ----- 0.601 0.160 ----- -0.235 RESID 109 (K): 1.117 ----- 1.020 1.036 -1.115 0.353 RESID 110 (G): -0.623 ----- -0.341 0.696 ----- -0.036 RESID 111 (F): -3.899 ----- 0.253 -0.347 0.538 -0.720 RESID 112 (K): -2.957 ----- 0.557 1.486 -1.983 0.037 RESID 113 (R): 1.099 ----- 0.375 -0.635 1.017 -0.164 RESID 114 (D): -0.923 ----- 0.518 1.046 -1.059 0.177 RESID 115 (S): 0.906 ----- 1.243 -1.408 0.926 -0.531 RESID 116 (D): -1.320 ----- 0.464 -0.198 0.698 -0.069 RESID 117 (V): -2.867 ----- 0.209 0.464 0.418 -0.068 RESID 118 (G): -2.378 ----- -0.236 -0.757 ----- 0.859 RESID 119 (Y): -1.923 ----- 1.269 -1.188 -0.358 0.586 RESID 120 (A): -5.025 ----- -0.405 0.060 0.345 -0.276 RESID 121 (A): -3.725 ----- 0.149 -2.176 1.116 0.382 RESID 122 (G): -1.649 ----- -1.094 0.238 ----- 0.873 RESID 123 (L): -0.751 ----- 0.429 -1.841 1.271 -0.487 RESID 124 (Q): -4.251 ----- 0.321 -0.390 -5.511 -0.046 RESID 125 (A): -2.325 ----- 0.037 -1.639 0.780 0.554 RESID 126 (G): -4.545 ----- -1.846 0.736 ----- -1.623 RESID 127 (I): 1.907 ----- -1.823 -2.587 1.159 0.554 RESID 128 (L): 2.539 ----- -3.175 -0.773 4.777 0.967 RESID 129 (Q): 3.949 ----- -0.032 -1.347 0.186 0.219 RESID 130 (E): 5.850 ----- 0.870 0.539 -4.028 -0.263 RESID 131 (L): 1.640 ----- -1.155 -0.951 -0.373 0.208 RESID 132 (S): 1.415 ----- 0.520 -1.677 1.281 0.306 RESID 133 (K): ----- ----- 0.955 1.568 0.038 ----- RESID 134 (N): -6.005 ----- 0.042 0.029 -0.324 -0.689 RESID 135 (A): 1.466 ----- 1.181 -0.518 0.431 -0.347 RESID 136 (S): 1.679 ----- 0.000 -0.988 -0.513 0.181 RESID 137 (I): -7.090 ----- -0.173 -1.038 1.177 -0.482 RESID 138 (E): -5.389 ----- -1.431 -0.253 1.400 -0.230 RESID 139 (G): 2.481 ----- -0.885 -1.580 ----- 0.548 RESID 140 (G): -0.136 ----- -2.508 0.154 ----- -0.703 RESID 141 (Y): 1.076 ----- -0.539 -1.903 -0.459 -0.040 RESID 142 (R): 3.132 ----- -0.366 -0.985 -1.224 0.231 RESID 143 (Y): 3.805 ----- -1.183 -0.648 0.874 0.017 RESID 144 (L): 6.064 ----- 0.618 -1.514 0.024 -0.455 RESID 145 (R): 2.687 ----- 0.389 -1.121 -2.321 0.688 RESID 146 (T): ----- ----- -1.131 -1.077 0.318 ----- RESID 147 (N): -5.234 ----- 1.198 -0.976 -1.641 -0.431 RESID 148 (A): -0.181 ----- -0.048 0.118 -0.578 -0.250 RESID 149 (S): 1.410 ----- 1.413 -0.666 -0.274 0.619 RESID 150 (T): -1.806 ----- 1.088 -1.176 -0.475 -0.062 RESID 151 (E): -3.244 ----- 1.269 0.387 -0.411 -0.023 RESID 152 (M): 1.646 ----- -0.451 -1.189 -0.337 -0.243 RESID 153 (T): 0.872 ----- 0.271 -0.681 0.609 0.526 RESID 156 (G): ----- ----- 1.343 0.770 ----- ----- RESID 157 (G): 0.574 ----- 0.661 0.118 ----- 0.258 RESID 158 (N): 0.695 ----- -1.256 -0.904 -0.450 -0.518 RESID 159 (K): 1.902 ----- 0.005 0.048 -0.744 0.206 RESID 160 (L): 8.745 ----- 0.033 -0.263 -0.100 0.273 RESID 161 (G): 0.480 ----- -0.365 -0.262 ----- -0.012 RESID 162 (S): 0.449 ----- -0.937 0.103 -1.187 0.195 RESID 163 (L): 3.020 ----- -1.074 -1.006 -0.029 0.062 RESID 164 (D): 2.566 ----- -1.289 -1.111 0.304 0.376 RESID 167 (S): ----- ----- -1.146 -1.923 ----- ----- RESID 168 (S): -1.080 ----- 0.548 -0.965 -0.793 0.000 RESID 169 (S): ----- ----- -1.329 -0.930 2.036 ----- RESID 170 (Q): -1.822 ----- 0.218 -0.255 -0.472 1.031 RESID 171 (F): 4.747 ----- -0.714 -1.192 -0.525 -0.734 RESID 172 (Y): 1.313 ----- -2.330 -1.635 -0.347 0.302 RESID 173 (L): -7.868 ----- 1.780 -2.146 0.310 0.534 RESID 174 (G): -2.742 ----- -1.208 -0.804 ----- 0.023 RESID 175 (A): 0.121 ----- -1.793 0.677 -0.334 0.680 RESID 176 (N): -0.820 ----- 0.328 -1.935 -0.172 0.104 RESID 177 (Y): -4.066 ----- 0.448 -1.238 1.077 0.818 RESID 178 (K): 1.230 ----- -1.302 -1.718 0.281 -0.016 DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 153 Average Difference: 0.473 +/- 3.466 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 164 Average Difference: 0.092 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 165 Average Difference: 0.573 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 137 Average Difference: 0.015 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 153 Average Difference: -0.091 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 119.614 0.153 RESID 3 (D): C 175.809 175.809 175.240 0.569 RESID 3 (D): CA 53.303 53.303 53.153 0.150 RESID 3 (D): CB 42.915 42.915 44.265 -1.350 RESID 3 (D): H 8.443 8.443 8.885 -0.442 RESID 4 (N): N 123.667 123.667 121.677 1.990 RESID 4 (N): C 174.736 174.736 174.149 0.587 RESID 4 (N): CA 52.911 52.911 53.463 -0.552 RESID 4 (N): CB 39.160 39.160 39.585 -0.425 RESID 4 (N): H 8.923 8.923 8.733 0.190 RESID 5 (F): N 118.447 118.447 125.629 -7.182 RESID 5 (F): C 172.331 172.331 173.558 -1.227 RESID 5 (F): CA 56.052 56.052 57.869 -1.817 RESID 5 (F): CB 42.863 42.863 43.621 -0.758 RESID 5 (F): H 8.910 8.910 8.232 0.678 RESID 6 (V): N 116.195 116.195 121.707 -5.512 RESID 6 (V): C 174.144 174.144 174.622 -0.478 RESID 6 (V): CA 58.529 58.529 61.635 -3.106 RESID 6 (V): CB 35.818 35.818 35.661 0.157 RESID 6 (V): H 8.903 8.903 8.692 0.211 RESID 7 (G): N 110.150 110.150 113.681 -3.531 RESID 7 (G): C 170.825 170.825 171.791 -0.966 RESID 7 (G): CA 46.218 46.218 44.806 1.413 RESID 7 (G): H 8.670 8.670 8.943 -0.273 RESID 8 (L): N 120.059 120.059 119.884 0.175 RESID 8 (L): C 175.596 175.596 175.969 -0.373 RESID 8 (L): CA 52.933 52.933 53.716 -0.783 RESID 8 (L): CB 47.663 47.663 47.033 0.630 RESID 8 (L): H 8.562 8.562 7.973 0.589 RESID 9 (T): N 112.180 112.180 113.649 -1.469 RESID 9 (T): C 172.942 172.942 173.294 -0.352 RESID 9 (T): CA 59.539 59.539 60.889 -1.350 RESID 9 (T): CB 70.735 70.735 70.692 0.043 RESID 9 (T): H 9.114 9.114 8.235 0.879 RESID 10 (W): N 121.476 121.476 125.047 -3.571 RESID 10 (W): C 174.622 174.622 174.376 0.246 RESID 10 (W): CA 56.418 56.418 56.554 -0.136 RESID 10 (W): CB 31.877 31.877 33.331 -1.454 RESID 10 (W): H 9.022 9.022 8.040 0.982 RESID 11 (G): N 112.750 112.750 113.917 -1.167 RESID 11 (G): C 171.655 171.655 172.244 -0.589 RESID 11 (G): CA 44.940 44.940 43.986 0.954 RESID 11 (G): H 7.798 7.798 8.350 -0.552 RESID 12 (E): N 117.292 117.292 123.476 -6.184 RESID 12 (E): C 175.810 175.810 175.702 0.108 RESID 12 (E): CA 53.743 53.743 55.516 -1.773 RESID 12 (E): CB 31.361 31.361 31.181 0.180 RESID 12 (E): H 8.223 8.223 8.790 -0.567 RESID 13 (T): N 123.477 123.477 119.208 4.269 RESID 13 (T): C 174.233 174.233 173.407 0.826 RESID 13 (T): CA 61.872 61.872 61.423 0.449 RESID 13 (T): CB 69.374 69.374 69.916 -0.542 RESID 13 (T): H 8.722 8.722 8.319 0.403 RESID 14 (S): N 122.220 122.220 122.031 0.189 RESID 14 (S): C 173.577 173.577 173.426 0.151 RESID 14 (S): CA 56.934 56.934 58.508 -1.574 RESID 14 (S): CB 64.249 64.249 63.783 0.466 RESID 14 (S): H 9.225 9.225 8.673 0.552 RESID 15 (N): N 125.159 125.159 122.016 3.143 RESID 15 (N): C 174.673 174.673 174.948 -0.275 RESID 15 (N): CA 51.888 51.888 53.840 -1.952 RESID 15 (N): CB 39.777 39.777 39.503 0.274 RESID 15 (N): H 8.745 8.745 8.629 0.116 RESID 16 (N): N 120.330 120.330 120.180 0.150 RESID 16 (N): C 175.886 175.886 174.876 1.010 RESID 16 (N): CA 52.780 52.780 54.006 -1.226 RESID 16 (N): CB 38.595 38.595 39.053 -0.458 RESID 16 (N): H 8.494 8.494 8.335 0.159 RESID 21 (K): C 176.705 176.705 176.939 -0.234 RESID 21 (K): CA 56.683 56.683 57.054 -0.371 RESID 22 (S): N 115.966 115.966 117.948 -1.982 RESID 22 (S): C 174.564 174.564 173.796 0.768 RESID 22 (S): CA 58.149 58.149 57.611 0.538 RESID 22 (S): CB 63.308 63.308 61.817 1.491 RESID 22 (S): H 8.053 8.053 8.236 -0.183 RESID 23 (L): N 123.751 123.751 120.738 3.013 RESID 23 (L): C 176.968 176.968 175.917 1.051 RESID 23 (L): CA 55.269 55.269 55.265 0.004 RESID 23 (L): CB 42.334 42.334 41.859 0.475 RESID 23 (L): H 8.006 8.006 7.550 0.456 RESID 24 (N): N 118.937 118.937 118.988 -0.051 RESID 24 (N): C 175.119 175.119 175.598 -0.479 RESID 24 (N): CA 52.993 52.993 52.783 0.210 RESID 24 (N): CB 38.255 38.255 39.096 -0.841 RESID 24 (N): H 8.136 8.136 8.267 -0.131 RESID 25 (R): N 121.500 121.500 120.337 1.163 RESID 25 (R): C 175.849 175.849 174.250 1.599 RESID 25 (R): CA 56.368 56.368 56.413 -0.045 RESID 25 (R): CB 30.366 30.366 31.464 -1.098 RESID 25 (R): H 8.097 8.097 8.367 -0.270 RESID 26 (N): N 119.196 119.196 122.326 -3.130 RESID 26 (N): C 175.122 175.122 174.737 0.385 RESID 26 (N): CA 53.061 53.061 53.586 -0.525 RESID 26 (N): CB 38.291 38.291 39.271 -0.980 RESID 26 (N): H 8.278 8.278 8.434 -0.156 RESID 27 (L): N 122.352 122.352 122.962 -0.610 RESID 27 (L): C 176.903 176.903 176.433 0.470 RESID 27 (L): CA 55.326 55.326 54.772 0.554 RESID 27 (L): CB 42.186 42.186 40.883 1.303 RESID 27 (L): H 7.992 7.992 8.242 -0.250 RESID 28 (N): N 118.444 118.444 121.950 -3.506 RESID 28 (N): C 174.754 174.754 174.789 -0.035 RESID 28 (N): CA 52.960 52.960 53.745 -0.785 RESID 28 (N): CB 38.419 38.419 40.313 -1.894 RESID 28 (N): H 8.216 8.216 8.653 -0.437 RESID 29 (S): N 116.471 116.471 113.520 2.951 RESID 29 (S): C 172.778 172.778 172.738 0.040 RESID 29 (S): CA 55.982 55.982 57.254 -1.272 RESID 29 (S): CB 63.179 63.179 64.152 -0.973 RESID 29 (S): H 7.833 7.833 7.866 -0.033 RESID 30 (P): C 176.535 176.535 176.900 -0.365 RESID 30 (P): CA 63.458 63.458 63.685 -0.227 RESID 30 (P): CB 31.672 31.672 32.161 -0.489 RESID 31 (N): N 118.189 118.189 117.830 0.359 RESID 31 (N): C 175.075 175.075 174.225 0.850 RESID 31 (N): CA 53.051 53.051 52.865 0.185 RESID 31 (N): CB 38.277 38.277 39.293 -1.016 RESID 31 (N): H 8.231 8.231 8.097 0.134 RESID 32 (L): N 122.838 122.838 119.285 3.553 RESID 32 (L): C 176.800 176.800 175.860 0.940 RESID 32 (L): CA 55.107 55.107 54.863 0.244 RESID 32 (L): CB 42.291 42.291 42.032 0.259 RESID 32 (L): H 8.011 8.011 8.536 -0.525 RESID 33 (D): N 120.740 120.740 124.064 -3.324 RESID 33 (D): C 175.863 175.863 176.368 -0.505 RESID 33 (D): CA 54.331 54.331 55.084 -0.753 RESID 33 (D): CB 40.758 40.758 41.776 -1.018 RESID 33 (D): H 8.151 8.151 8.948 -0.797 RESID 34 (K): N 120.746 120.746 121.413 -0.667 RESID 34 (K): C 175.912 175.912 176.160 -0.248 RESID 34 (K): CA 55.865 55.865 55.735 0.130 RESID 34 (K): CB 32.738 32.738 31.755 0.983 RESID 34 (K): H 7.933 7.933 8.320 -0.387 RESID 35 (V): N 121.590 121.590 120.763 0.827 RESID 35 (V): C 175.691 175.691 176.360 -0.669 RESID 35 (V): CA 62.186 62.186 63.160 -0.974 RESID 35 (V): CB 32.591 32.591 32.872 -0.281 RESID 35 (V): H 7.995 7.995 8.393 -0.398 RESID 36 (I): N 124.025 124.025 115.333 8.692 RESID 36 (I): C 175.266 175.266 175.260 0.006 RESID 36 (I): CA 60.495 60.495 60.484 0.011 RESID 36 (I): CB 38.489 38.489 37.684 0.805 RESID 36 (I): H 8.034 8.034 7.615 0.419 RESID 37 (D): N 125.860 125.860 128.148 -2.288 RESID 37 (D): C 175.014 175.014 176.669 -1.655 RESID 37 (D): CA 53.719 53.719 56.528 -2.809 RESID 37 (D): CB 41.755 41.755 41.172 0.583 RESID 37 (D): H 8.190 8.190 8.953 -0.763 RESID 38 (N): N 120.770 120.770 115.179 5.591 RESID 38 (N): C 174.821 174.821 173.362 1.459 RESID 38 (N): CA 53.157 53.157 52.998 0.159 RESID 38 (N): CB 38.663 38.663 39.441 -0.778 RESID 38 (N): H 8.334 8.334 8.452 -0.118 RESID 39 (T): N 115.976 115.976 113.643 2.333 RESID 39 (T): C 175.226 175.226 173.726 1.500 RESID 39 (T): CA 62.215 62.215 60.639 1.576 RESID 39 (T): CB 69.618 69.618 71.905 -2.287 RESID 39 (T): H 8.508 8.508 7.654 0.854 RESID 40 (G): N 115.818 115.818 109.324 6.494 RESID 40 (G): C 172.862 172.862 172.782 0.080 RESID 40 (G): CA 46.168 46.168 45.394 0.774 RESID 40 (G): H 8.819 8.819 8.143 0.676 RESID 41 (T): N 119.787 119.787 113.808 5.979 RESID 41 (T): C 172.914 172.914 173.767 -0.853 RESID 41 (T): CA 61.321 61.321 60.262 1.059 RESID 41 (T): CB 71.499 71.499 69.902 1.597 RESID 41 (T): H 8.117 8.117 7.967 0.150 RESID 42 (W): N 128.090 128.090 126.624 1.466 RESID 42 (W): C 174.627 174.627 174.416 0.211 RESID 42 (W): CA 55.122 55.122 53.935 1.187 RESID 42 (W): CB 31.905 31.905 30.904 1.001 RESID 42 (W): H 8.178 8.178 8.300 -0.122 RESID 43 (G): N 109.883 109.883 110.017 -0.134 RESID 43 (G): C 172.317 172.317 172.440 -0.123 RESID 43 (G): CA 44.176 44.176 45.088 -0.912 RESID 43 (G): H 8.892 8.892 7.975 0.917 RESID 44 (I): N 118.005 118.005 115.037 2.968 RESID 44 (I): C 173.071 173.071 174.007 -0.936 RESID 44 (I): CA 58.606 58.606 59.403 -0.797 RESID 44 (I): CB 42.130 42.130 41.597 0.533 RESID 44 (I): H 8.879 8.879 7.843 1.036 RESID 45 (R): N 120.855 120.855 121.203 -0.348 RESID 45 (R): C 174.942 174.942 174.692 0.250 RESID 45 (R): CA 52.889 52.889 54.918 -2.029 RESID 45 (R): CB 33.952 33.952 34.561 -0.609 RESID 45 (R): H 8.708 8.708 8.946 -0.238 RESID 46 (A): N 119.127 119.127 128.214 -9.087 RESID 46 (A): C 175.693 175.693 175.486 0.207 RESID 46 (A): CA 50.620 50.620 52.278 -1.658 RESID 46 (A): CB 21.782 21.782 21.968 -0.186 RESID 46 (A): H 8.419 8.419 9.003 -0.584 RESID 47 (G): N 107.350 107.350 109.910 -2.560 RESID 47 (G): C 171.353 171.353 172.419 -1.066 RESID 47 (G): CA 45.630 45.630 45.924 -0.294 RESID 47 (G): H 7.819 7.819 9.189 -1.370 RESID 48 (Q): N 118.061 118.061 119.640 -1.579 RESID 48 (Q): C 173.671 173.671 174.020 -0.349 RESID 48 (Q): CA 54.365 54.365 54.981 -0.616 RESID 48 (Q): CB 32.912 32.912 33.319 -0.408 RESID 48 (Q): H 8.483 8.483 8.510 -0.027 RESID 49 (Q): N 122.691 122.691 125.856 -3.165 RESID 49 (Q): C 173.291 173.291 174.542 -1.251 RESID 49 (Q): CA 54.593 54.593 55.107 -0.514 RESID 49 (Q): CB 30.750 30.750 30.274 0.476 RESID 49 (Q): H 9.319 9.319 9.281 0.038 RESID 50 (F): N 126.379 126.379 126.001 0.378 RESID 50 (F): C 175.918 175.918 175.933 -0.015 RESID 50 (F): CA 55.013 55.013 54.963 0.050 RESID 50 (F): CB 39.974 39.974 40.236 -0.262 RESID 50 (F): H 8.781 8.781 8.654 0.127 RESID 51 (E): N 121.087 121.087 119.510 1.577 RESID 51 (E): C 178.452 178.452 177.006 1.446 RESID 51 (E): CA 60.435 60.435 58.816 1.619 RESID 51 (E): CB 28.686 28.686 29.567 -0.881 RESID 51 (E): H 8.975 8.975 9.055 -0.080 RESID 52 (Q): N 111.198 111.198 117.465 -6.267 RESID 52 (Q): C 176.031 176.031 174.728 1.303 RESID 52 (Q): CA 55.836 55.836 55.267 0.569 RESID 52 (Q): CB 28.617 28.617 29.687 -1.070 RESID 52 (Q): H 7.955 7.955 8.326 -0.371 RESID 53 (G): N 110.800 110.800 107.237 3.563 RESID 53 (G): C 169.076 169.076 170.939 -1.863 RESID 53 (G): CA 45.303 45.303 45.083 0.220 RESID 53 (G): H 6.696 6.696 7.446 -0.750 RESID 54 (R): N 111.857 111.857 120.350 -8.493 RESID 54 (R): C 172.397 172.397 174.139 -1.742 RESID 54 (R): CA 54.227 54.227 54.336 -0.109 RESID 54 (R): CB 31.755 31.755 33.808 -2.053 RESID 54 (R): H 8.216 8.216 8.316 -0.100 RESID 55 (Y): N 116.379 116.379 128.411 -12.032 RESID 55 (Y): C 175.461 175.461 174.109 1.352 RESID 55 (Y): CA 55.296 55.296 56.699 -1.403 RESID 55 (Y): CB 41.539 41.539 40.610 0.929 RESID 55 (Y): H 8.477 8.477 9.347 -0.870 RESID 56 (Y): N 114.651 114.651 129.225 -14.574 RESID 56 (Y): C 173.431 173.431 173.511 -0.080 RESID 56 (Y): CA 55.886 55.886 56.566 -0.680 RESID 56 (Y): CB 37.595 37.595 40.587 -2.992 RESID 56 (Y): H 8.221 8.221 8.714 -0.493 RESID 57 (A): N 125.460 125.460 129.920 -4.460 RESID 57 (A): C 175.737 175.737 176.317 -0.580 RESID 57 (A): CA 49.148 49.148 50.316 -1.168 RESID 57 (A): CB 20.777 20.777 20.934 -0.157 RESID 57 (A): H 9.034 9.034 8.410 0.624 RESID 58 (T): N 116.923 116.923 120.481 -3.558 RESID 58 (T): C 173.462 173.462 173.243 0.219 RESID 58 (T): CA 61.458 61.458 60.438 1.020 RESID 58 (T): CB 71.683 71.683 70.921 0.762 RESID 58 (T): H 8.907 8.907 8.660 0.247 RESID 59 (Y): N 126.784 126.784 129.515 -2.731 RESID 59 (Y): C 173.954 173.954 174.212 -0.258 RESID 59 (Y): CA 55.682 55.682 57.330 -1.648 RESID 59 (Y): CB 41.320 41.320 39.479 1.841 RESID 59 (Y): H 8.974 8.974 8.391 0.583 RESID 60 (E): N 124.211 124.211 125.510 -1.299 RESID 60 (E): C 173.989 173.989 175.055 -1.066 RESID 60 (E): CA 52.924 52.924 54.522 -1.598 RESID 60 (E): CB 33.742 33.742 33.405 0.337 RESID 60 (E): H 8.049 8.049 9.229 -1.180 RESID 61 (N): N 118.358 118.358 117.952 0.406 RESID 61 (N): C 173.609 173.609 173.903 -0.294 RESID 61 (N): CA 52.281 52.281 51.962 0.319 RESID 61 (N): H 8.155 8.155 8.098 0.057 RESID 62 (I): C 174.902 174.902 176.406 -1.504 RESID 62 (I): CA 60.980 60.980 60.990 -0.010 RESID 62 (I): CB 40.772 40.772 37.887 2.885 RESID 63 (S): N 121.368 121.368 121.880 -0.512 RESID 63 (S): C 173.027 173.027 174.231 -1.204 RESID 63 (S): CA 57.295 57.295 59.801 -2.506 RESID 63 (S): CB 64.306 64.306 63.934 0.372 RESID 63 (S): H 8.339 8.339 8.754 -0.415 RESID 64 (D): N 124.300 124.300 120.902 3.398 RESID 64 (D): C 176.570 176.570 175.764 0.806 RESID 64 (D): CA 53.291 53.291 53.997 -0.706 RESID 64 (D): CB 42.484 42.484 39.938 2.546 RESID 64 (D): H 8.596 8.596 8.199 0.397 RESID 65 (T): N 116.756 116.756 117.171 -0.415 RESID 65 (T): C 175.975 175.975 175.200 0.775 RESID 65 (T): CA 61.608 61.608 62.116 -0.508 RESID 65 (T): CB 68.856 68.856 69.775 -0.919 RESID 65 (T): H 8.581 8.581 8.078 0.503 RESID 66 (S): N 119.276 119.276 120.718 -1.442 RESID 66 (S): CA 59.728 59.728 59.924 -0.196 RESID 66 (S): CB 63.514 63.514 63.448 0.066 RESID 66 (S): H 8.492 8.492 8.773 -0.281 RESID 67 (S): C 175.122 175.122 174.168 0.954 RESID 67 (S): CA 58.554 58.554 58.659 -0.105 RESID 68 (G): N 110.266 110.266 110.353 -0.087 RESID 68 (G): C 173.832 173.832 173.566 0.266 RESID 68 (G): CA 45.207 45.207 44.854 0.353 RESID 68 (G): H 8.184 8.184 8.250 -0.066 RESID 69 (N): N 118.584 118.584 119.686 -1.102 RESID 69 (N): C 174.239 174.239 173.840 0.399 RESID 69 (N): CA 52.730 52.730 52.990 -0.260 RESID 69 (N): CB 38.938 38.938 41.691 -2.753 RESID 69 (N): H 7.972 7.972 8.335 -0.363 RESID 73 (Q): C 173.610 173.610 175.045 -1.435 RESID 73 (Q): CA 53.449 53.449 54.742 -1.293 RESID 74 (Q): N 123.659 123.659 120.574 3.085 RESID 74 (Q): C 173.276 173.276 173.243 0.033 RESID 74 (Q): CA 53.544 53.544 54.885 -1.341 RESID 74 (Q): CB 34.344 34.344 32.235 2.109 RESID 74 (Q): H 8.697 8.697 8.350 0.347 RESID 75 (N): N 118.720 118.720 119.822 -1.102 RESID 75 (N): C 173.733 173.733 173.899 -0.166 RESID 75 (N): CA 50.269 50.269 53.045 -2.776 RESID 75 (N): CB 40.070 40.070 41.687 -1.617 RESID 75 (N): H 8.295 8.295 8.595 -0.300 RESID 76 (L): N 124.353 124.353 124.970 -0.617 RESID 76 (L): C 174.267 174.267 174.898 -0.631 RESID 76 (L): CA 53.916 53.916 54.436 -0.520 RESID 76 (L): CB 44.633 44.633 43.567 1.066 RESID 76 (L): H 8.847 8.847 8.180 0.667 RESID 77 (L): N 124.437 124.437 123.147 1.290 RESID 77 (L): C 175.188 175.188 174.895 0.293 RESID 77 (L): CA 52.934 52.934 54.568 -1.634 RESID 77 (L): CB 45.115 45.115 44.324 0.791 RESID 77 (L): H 9.222 9.222 7.833 1.389 RESID 78 (G): N 107.288 107.288 111.766 -4.478 RESID 78 (G): C 171.733 171.733 172.561 -0.828 RESID 78 (G): CA 44.160 44.160 43.852 0.308 RESID 78 (G): H 9.132 9.132 8.442 0.690 RESID 79 (S): N 117.437 117.437 120.207 -2.770 RESID 79 (S): C 171.279 171.279 172.362 -1.083 RESID 79 (S): CA 57.272 57.272 56.359 0.913 RESID 79 (S): CB 65.596 65.596 66.387 -0.791 RESID 79 (S): H 8.210 8.210 7.850 0.360 RESID 80 (Y): N 122.901 122.901 120.222 2.679 RESID 80 (Y): C 173.757 173.757 175.071 -1.314 RESID 80 (Y): CA 56.243 56.243 56.156 0.087 RESID 80 (Y): CB 42.570 42.570 39.766 2.804 RESID 80 (Y): H 8.092 8.092 8.875 -0.783 RESID 81 (D): N 122.808 122.808 123.926 -1.118 RESID 81 (D): C 173.607 173.607 174.638 -1.031 RESID 81 (D): CA 52.665 52.665 53.012 -0.347 RESID 81 (D): CB 45.787 45.787 45.137 0.650 RESID 81 (D): H 8.268 8.268 8.965 -0.697 RESID 82 (A): N 121.201 121.201 123.522 -2.321 RESID 82 (A): C 177.094 177.094 176.341 0.753 RESID 82 (A): CA 49.745 49.745 50.748 -1.003 RESID 82 (A): CB 21.511 21.511 20.089 1.422 RESID 82 (A): H 8.931 8.931 8.786 0.145 RESID 83 (F): N 116.305 116.305 122.182 -5.877 RESID 83 (F): C 176.299 176.299 174.191 2.108 RESID 83 (F): CA 52.664 52.664 55.942 -3.278 RESID 83 (F): CB 42.121 42.121 40.985 1.136 RESID 83 (F): H 7.404 7.404 8.201 -0.797 RESID 84 (L): N 122.208 122.208 120.568 1.640 RESID 84 (L): C 173.599 173.599 174.735 -1.136 RESID 84 (L): CA 51.874 51.874 52.234 -0.360 RESID 84 (L): CB 45.366 45.366 46.806 -1.440 RESID 84 (L): H 9.049 9.049 7.840 1.209 RESID 85 (P): C 175.877 175.877 175.961 -0.084 RESID 85 (P): CA 63.041 63.041 62.958 0.083 RESID 85 (P): CB 31.486 31.486 30.412 1.075 RESID 86 (I): N 119.588 119.588 123.870 -4.282 RESID 86 (I): C 175.749 175.749 174.005 1.744 RESID 86 (I): CA 59.267 59.267 60.798 -1.531 RESID 86 (I): CB 39.835 39.835 40.707 -0.872 RESID 86 (I): H 8.205 8.205 8.100 0.105 RESID 87 (G): N 112.396 112.396 116.263 -3.867 RESID 87 (G): C 174.218 174.218 173.211 1.007 RESID 87 (G): CA 45.692 45.692 45.654 0.038 RESID 87 (G): H 8.364 8.364 8.492 -0.128 RESID 88 (D): N 122.109 122.109 119.597 2.512 RESID 88 (D): C 175.839 175.839 176.665 -0.826 RESID 88 (D): CA 53.535 53.535 54.583 -1.048 RESID 88 (D): CB 41.132 41.132 42.928 -1.796 RESID 88 (D): H 8.249 8.249 8.378 -0.129 RESID 89 (N): N 116.308 116.308 116.206 0.102 RESID 89 (N): C 175.100 175.100 174.264 0.836 RESID 89 (N): CA 53.922 53.922 54.824 -0.902 RESID 89 (N): CB 38.183 38.183 40.745 -2.562 RESID 89 (N): H 8.449 8.449 7.827 0.622 RESID 90 (N): N 115.987 115.987 118.637 -2.650 RESID 90 (N): C 173.909 173.909 174.114 -0.205 RESID 90 (N): CA 54.386 54.386 52.772 1.614 RESID 90 (N): CB 37.657 37.657 40.211 -2.554 RESID 90 (N): H 8.477 8.477 8.301 0.176 RESID 91 (T): N 116.991 116.991 113.429 3.562 RESID 91 (T): C 173.763 173.763 173.458 0.305 RESID 91 (T): CA 62.170 62.170 61.889 0.281 RESID 91 (T): CB 68.706 68.706 69.801 -1.095 RESID 91 (T): H 7.600 7.600 7.726 -0.126 RESID 92 (K): N 124.349 124.349 123.263 1.086 RESID 92 (K): C 175.815 175.815 176.684 -0.869 RESID 92 (K): CA 54.406 54.406 55.382 -0.976 RESID 92 (K): CB 34.498 34.498 33.875 0.623 RESID 92 (K): H 9.249 9.249 8.644 0.605 RESID 93 (L): N 123.462 123.462 128.868 -5.406 RESID 93 (L): C 176.260 176.260 175.561 0.699 RESID 93 (L): CA 53.829 53.829 54.956 -1.127 RESID 93 (L): CB 43.614 43.614 42.457 1.157 RESID 93 (L): H 8.650 8.650 8.420 0.230 RESID 94 (F): N 119.497 119.497 124.444 -4.947 RESID 94 (F): C 173.154 173.154 174.605 -1.451 RESID 94 (F): CA 55.136 55.136 54.348 0.788 RESID 94 (F): CB 44.093 44.093 40.678 3.415 RESID 94 (F): H 8.485 8.485 7.947 0.538 RESID 95 (G): N 105.945 105.945 110.012 -4.067 RESID 95 (G): C 171.815 171.815 172.339 -0.524 RESID 95 (G): CA 44.382 44.382 43.740 0.642 RESID 95 (G): H 8.256 8.256 8.269 -0.013 RESID 96 (G): N 110.432 110.432 108.296 2.136 RESID 96 (G): C 171.826 171.826 171.776 0.050 RESID 96 (G): CA 46.886 46.886 46.116 0.770 RESID 96 (G): H 9.005 9.005 8.209 0.796 RESID 97 (A): N 117.509 117.509 122.118 -4.609 RESID 97 (A): C 176.928 176.928 175.397 1.531 RESID 97 (A): CA 49.401 49.401 50.130 -0.729 RESID 97 (A): CB 23.425 23.425 22.447 0.978 RESID 97 (A): H 8.039 8.039 8.140 -0.101 RESID 98 (T): N 118.891 118.891 115.634 3.257 RESID 98 (T): C 172.492 172.492 173.092 -0.600 RESID 98 (T): CA 61.730 61.730 60.411 1.319 RESID 98 (T): CB 73.046 73.046 70.557 2.489 RESID 98 (T): H 8.379 8.379 7.985 0.394 RESID 99 (L): N 124.958 124.958 125.425 -0.467 RESID 99 (L): C 175.753 175.753 174.966 0.787 RESID 99 (L): CA 53.474 53.474 54.780 -1.306 RESID 99 (L): CB 47.243 47.243 46.124 1.119 RESID 99 (L): H 8.880 8.880 8.830 0.050 RESID 100 (G): N 106.645 106.645 110.988 -4.343 RESID 100 (G): C 169.886 169.886 171.825 -1.939 RESID 100 (G): CA 46.631 46.631 44.745 1.885 RESID 100 (G): H 8.635 8.635 7.937 0.698 RESID 101 (L): N 121.823 121.823 120.703 1.120 RESID 101 (L): C 174.876 174.876 174.405 0.471 RESID 101 (L): CA 53.071 53.071 54.462 -1.391 RESID 101 (L): CB 46.646 46.646 46.207 0.439 RESID 101 (L): H 9.088 9.088 8.010 1.078 RESID 102 (V): N 118.857 118.857 121.026 -2.169 RESID 102 (V): C 174.015 174.015 174.348 -0.333 RESID 102 (V): CA 59.666 59.666 59.921 -0.255 RESID 102 (V): CB 35.406 35.406 32.892 2.514 RESID 102 (V): H 8.291 8.291 8.391 -0.100 RESID 103 (K): N 126.552 126.552 126.977 -0.425 RESID 103 (K): C 174.712 174.712 174.518 0.194 RESID 103 (K): CA 54.433 54.433 55.226 -0.793 RESID 103 (K): CB 35.733 35.733 35.197 0.537 RESID 103 (K): H 9.141 9.141 8.460 0.681 RESID 104 (L): N 129.605 129.605 124.463 5.142 RESID 104 (L): C 175.344 175.344 175.547 -0.203 RESID 104 (L): CA 53.492 53.492 54.162 -0.670 RESID 104 (L): CB 45.004 45.004 45.163 -0.159 RESID 104 (L): H 8.921 8.921 8.702 0.219 RESID 105 (E): C 174.715 174.715 174.726 -0.011 RESID 105 (E): CA 54.626 54.626 56.026 -1.401 RESID 105 (E): CB 33.055 33.055 34.055 -1.000 RESID 106 (Q): N 121.991 121.991 121.866 0.125 RESID 106 (Q): C 175.002 175.002 175.185 -0.183 RESID 106 (Q): CA 54.679 54.679 55.871 -1.192 RESID 106 (Q): CB 30.252 30.252 30.065 0.187 RESID 106 (Q): H 8.532 8.532 8.504 0.028 RESID 107 (D): N 123.884 123.884 119.448 4.436 RESID 107 (D): C 176.352 176.352 175.597 0.755 RESID 107 (D): CA 54.108 54.108 53.751 0.357 RESID 107 (D): CB 41.448 41.448 41.911 -0.463 RESID 107 (D): H 8.414 8.414 8.485 -0.071 RESID 108 (G): N 110.294 110.294 110.263 0.031 RESID 108 (G): C 174.111 174.111 173.441 0.670 RESID 108 (G): CA 44.992 44.992 45.182 -0.190 RESID 108 (G): H 8.226 8.226 8.425 -0.199 RESID 109 (K): N 121.045 121.045 121.541 -0.496 RESID 109 (K): C 176.988 176.988 175.492 1.496 RESID 109 (K): CA 56.243 56.243 56.175 0.068 RESID 109 (K): CB 31.957 31.957 32.754 -0.797 RESID 109 (K): H 8.130 8.130 8.247 -0.117 RESID 110 (G): N 109.975 109.975 112.252 -2.277 RESID 110 (G): C 173.856 173.856 173.659 0.197 RESID 110 (G): CA 44.969 44.969 44.907 0.062 RESID 110 (G): H 8.313 8.313 8.339 -0.026 RESID 111 (F): N 119.873 119.873 123.152 -3.279 RESID 111 (F): C 175.195 175.195 175.979 -0.784 RESID 111 (F): CA 57.334 57.334 56.541 0.793 RESID 111 (F): CB 39.311 39.311 39.945 -0.634 RESID 111 (F): H 7.848 7.848 8.038 -0.190 RESID 112 (K): N 122.900 122.900 120.942 1.958 RESID 112 (K): C 175.898 175.898 175.874 0.024 RESID 112 (K): CA 55.928 55.928 56.127 -0.199 RESID 112 (K): CB 32.741 32.741 33.160 -0.419 RESID 112 (K): H 8.073 8.073 8.656 -0.583 RESID 113 (R): N 123.302 123.302 119.461 3.841 RESID 113 (R): C 175.762 175.762 175.365 0.397 RESID 113 (R): CA 55.877 55.877 55.718 0.159 RESID 113 (R): CB 30.678 30.678 31.552 -0.874 RESID 113 (R): H 8.277 8.277 8.524 -0.247 RESID 114 (D): N 122.193 122.193 122.130 0.063 RESID 114 (D): C 175.875 175.875 175.630 0.245 RESID 114 (D): CA 54.219 54.219 54.430 -0.211 RESID 114 (D): CB 41.279 41.279 41.953 -0.674 RESID 114 (D): H 8.300 8.300 8.488 -0.188 RESID 115 (S): N 114.844 114.844 115.880 -1.036 RESID 115 (S): C 173.567 173.567 173.005 0.562 RESID 115 (S): CA 57.538 57.538 58.285 -0.747 RESID 115 (S): CB 64.306 64.306 63.795 0.511 RESID 115 (S): H 8.071 8.071 8.617 -0.545 RESID 116 (D): N 122.371 122.371 123.275 -0.904 RESID 116 (D): C 175.096 175.096 174.532 0.564 RESID 116 (D): CA 53.960 53.960 54.315 -0.355 RESID 116 (D): CB 42.394 42.394 41.617 0.777 RESID 116 (D): H 8.400 8.400 8.659 -0.259 RESID 117 (V): N 120.462 120.462 119.419 1.043 RESID 117 (V): C 175.349 175.349 176.290 -0.941 RESID 117 (V): CA 60.785 60.785 62.327 -1.542 RESID 117 (V): CB 33.507 33.507 32.127 1.381 RESID 117 (V): H 8.014 8.014 7.602 0.412 RESID 118 (G): N 112.807 112.807 115.306 -2.499 RESID 118 (G): C 172.079 172.079 172.200 -0.121 RESID 118 (G): CA 43.255 43.255 45.434 -2.179 RESID 118 (G): H 8.871 8.871 8.021 0.850 RESID 119 (Y): N 117.704 117.704 119.854 -2.150 RESID 119 (Y): C 175.024 175.024 174.907 0.117 RESID 119 (Y): CA 55.968 55.968 57.061 -1.093 RESID 119 (Y): CB 41.089 41.089 38.801 2.288 RESID 119 (Y): H 8.406 8.406 8.117 0.289 RESID 120 (A): N 122.050 122.050 126.065 -4.015 RESID 120 (A): C 175.218 175.218 175.972 -0.754 RESID 120 (A): CA 49.661 49.661 50.567 -0.906 RESID 120 (A): CB 23.187 23.187 20.776 2.411 RESID 120 (A): H 8.605 8.605 8.393 0.212 RESID 121 (A): N 119.839 119.839 124.729 -4.890 RESID 121 (A): C 175.881 175.881 175.555 0.326 RESID 121 (A): CA 50.340 50.340 52.095 -1.755 RESID 121 (A): CB 22.465 22.465 21.716 0.749 RESID 121 (A): H 8.476 8.476 8.587 -0.111 RESID 122 (G): N 107.807 107.807 108.482 -0.675 RESID 122 (G): C 171.191 171.191 172.103 -0.912 RESID 122 (G): CA 46.065 46.065 45.527 0.538 RESID 122 (G): H 8.931 8.931 8.439 0.492 RESID 123 (L): N 118.400 118.400 120.689 -2.289 RESID 123 (L): C 174.684 174.684 174.024 0.660 RESID 123 (L): CA 53.227 53.227 54.256 -1.029 RESID 123 (L): CB 48.385 48.385 46.183 2.202 RESID 123 (L): H 8.351 8.351 7.997 0.354 RESID 124 (Q): N 113.455 113.455 120.145 -6.690 RESID 124 (Q): C 173.895 173.895 173.705 0.190 RESID 124 (Q): CA 54.004 54.004 54.204 -0.200 RESID 124 (Q): CB 28.135 28.135 33.893 -5.758 RESID 124 (Q): H 8.159 8.159 7.972 0.187 RESID 125 (A): N 118.711 118.711 121.958 -3.247 RESID 125 (A): C 174.962 174.962 174.687 0.275 RESID 125 (A): CA 50.796 50.796 51.693 -0.897 RESID 125 (A): CB 22.006 22.006 21.960 0.046 RESID 125 (A): H 8.638 8.638 8.131 0.507 RESID 126 (G): N 103.783 103.783 107.501 -3.718 RESID 126 (G): C 170.390 170.390 171.719 -1.329 RESID 126 (G): CA 46.410 46.410 45.440 0.970 RESID 126 (G): H 7.103 7.103 7.630 -0.527 RESID 127 (I): N 118.306 118.306 114.756 3.550 RESID 127 (I): C 172.353 172.353 174.043 -1.690 RESID 127 (I): CA 58.593 58.593 60.633 -2.040 RESID 127 (I): CB 42.164 42.164 41.273 0.892 RESID 127 (I): H 8.564 8.564 8.538 0.026 RESID 128 (L): N 129.339 129.339 128.163 1.176 RESID 128 (L): C 173.613 173.613 175.859 -2.246 RESID 128 (L): CA 53.528 53.528 54.047 -0.519 RESID 128 (L): CB 46.804 46.804 43.258 3.546 RESID 128 (L): H 9.236 9.236 8.311 0.925 RESID 129 (Q): N 126.801 126.801 126.966 -0.165 RESID 129 (Q): C 175.093 175.093 174.752 0.341 RESID 129 (Q): CA 53.194 53.194 54.081 -0.887 RESID 129 (Q): CB 30.947 30.947 32.059 -1.112 RESID 129 (Q): H 9.352 9.352 9.232 0.120 RESID 130 (E): N 126.822 126.822 126.555 0.267 RESID 130 (E): C 176.651 176.651 175.207 1.444 RESID 130 (E): CA 56.181 56.181 55.666 0.515 RESID 130 (E): CB 27.761 27.761 31.300 -3.539 RESID 130 (E): H 8.518 8.518 8.396 0.122 RESID 131 (L): N 126.031 126.031 126.778 -0.747 RESID 131 (L): C 176.044 176.044 176.820 -0.776 RESID 131 (L): CA 55.175 55.175 55.885 -0.710 RESID 131 (L): CB 43.855 43.855 43.878 -0.023 RESID 131 (L): H 8.708 8.708 8.772 -0.064 RESID 132 (S): N 113.049 113.049 111.316 1.733 RESID 132 (S): C 174.092 174.092 173.294 0.798 RESID 132 (S): CA 55.993 55.993 57.718 -1.724 RESID 132 (S): CB 64.945 64.945 63.862 1.083 RESID 132 (S): H 8.282 8.282 7.832 0.450 RESID 133 (K): C 176.346 176.346 175.405 0.941 RESID 133 (K): CA 58.497 58.497 56.699 1.798 RESID 133 (K): CB 31.009 31.009 31.428 -0.419 RESID 134 (N): N 110.795 110.795 117.736 -6.941 RESID 134 (N): C 173.897 173.897 174.055 -0.158 RESID 134 (N): CA 53.578 53.578 53.630 -0.052 RESID 134 (N): CB 40.830 40.830 40.930 -0.100 RESID 134 (N): H 7.761 7.761 8.300 -0.539 RESID 135 (A): N 122.181 122.181 120.572 1.609 RESID 135 (A): C 176.250 176.250 174.781 1.469 RESID 135 (A): CA 51.157 51.157 51.778 -0.621 RESID 135 (A): CB 22.133 22.133 21.316 0.817 RESID 135 (A): H 7.562 7.562 7.888 -0.326 RESID 136 (S): N 114.617 114.617 113.681 0.936 RESID 136 (S): C 172.507 172.507 173.584 -1.077 RESID 136 (S): CA 56.164 56.164 56.178 -0.014 RESID 136 (S): CB 66.255 66.255 65.325 0.930 RESID 136 (S): H 8.717 8.717 8.208 0.509 RESID 137 (I): N 114.495 114.495 121.650 -7.155 RESID 137 (I): C 173.136 173.136 173.960 -0.824 RESID 137 (I): CA 58.420 58.420 60.805 -2.385 RESID 137 (I): CB 42.700 42.700 41.987 0.713 RESID 137 (I): H 8.592 8.592 8.982 -0.390 RESID 138 (E): N 122.016 122.016 125.804 -3.788 RESID 138 (E): C 173.792 173.792 175.226 -1.434 RESID 138 (E): CA 53.537 53.537 53.935 -0.398 RESID 138 (E): CB 35.118 35.118 34.239 0.880 RESID 138 (E): H 8.902 8.902 8.665 0.237 RESID 139 (G): N 107.847 107.847 110.386 -2.539 RESID 139 (G): C 171.817 171.817 172.473 -0.656 RESID 139 (G): CA 44.070 44.070 45.205 -1.135 RESID 139 (G): H 8.485 8.485 8.127 0.358 RESID 140 (G): N 108.290 108.290 109.431 -1.141 RESID 140 (G): C 169.172 169.172 171.485 -2.313 RESID 140 (G): CA 45.714 45.714 45.633 0.081 RESID 140 (G): H 7.841 7.841 8.554 -0.713 RESID 141 (Y): N 119.674 119.674 117.621 2.053 RESID 141 (Y): C 173.643 173.643 173.918 -0.275 RESID 141 (Y): CA 55.179 55.179 56.262 -1.083 RESID 141 (Y): CB 43.144 43.144 43.112 0.032 RESID 141 (Y): H 8.726 8.726 8.670 0.056 RESID 142 (R): N 125.021 125.021 118.810 6.211 RESID 142 (R): C 173.533 173.533 173.602 -0.069 RESID 142 (R): CA 53.813 53.813 54.541 -0.728 RESID 142 (R): CB 33.239 33.239 35.173 -1.934 RESID 142 (R): H 8.502 8.502 8.111 0.391 RESID 143 (Y): N 128.805 128.805 120.737 8.068 RESID 143 (Y): C 173.475 173.475 175.276 -1.801 RESID 143 (Y): CA 56.428 56.428 56.357 0.071 RESID 143 (Y): CB 41.642 41.642 41.016 0.626 RESID 143 (Y): H 8.978 8.978 9.307 -0.329 RESID 144 (L): N 125.513 125.513 124.117 1.396 RESID 144 (L): C 175.370 175.370 175.230 0.140 RESID 144 (L): CA 52.893 52.893 54.248 -1.355 RESID 144 (L): CB 45.924 45.924 44.798 1.126 RESID 144 (L): H 8.117 8.117 8.759 -0.642 RESID 145 (R): N 122.193 122.193 124.075 -1.882 RESID 145 (R): C 175.452 175.452 174.133 1.319 RESID 145 (R): CA 54.077 54.077 55.927 -1.850 RESID 145 (R): CB 31.377 31.377 34.115 -2.738 RESID 145 (R): H 8.810 8.810 8.764 0.046 RESID 146 (T): C 172.708 172.708 173.961 -1.253 RESID 146 (T): CA 59.117 59.117 61.339 -2.222 RESID 146 (T): CB 70.345 70.345 69.681 0.664 RESID 147 (N): N 120.236 120.236 124.702 -4.466 RESID 147 (N): C 175.341 175.341 175.206 0.135 RESID 147 (N): CA 51.880 51.880 52.781 -0.901 RESID 147 (N): CB 38.462 38.462 40.966 -2.504 RESID 147 (N): H 8.259 8.259 8.995 -0.736 RESID 148 (A): N 124.724 124.724 128.252 -3.528 RESID 148 (A): C 176.378 176.378 177.598 -1.220 RESID 148 (A): CA 52.179 52.179 54.186 -2.007 RESID 148 (A): CB 18.626 18.626 19.104 -0.478 RESID 148 (A): H 8.256 8.256 8.657 -0.401 RESID 149 (S): N 115.670 115.670 110.254 5.416 RESID 149 (S): C 174.123 174.123 172.660 1.463 RESID 149 (S): CA 57.281 57.281 57.951 -0.670 RESID 149 (S): CB 64.685 64.685 65.356 -0.671 RESID 149 (S): H 8.372 8.372 7.668 0.704 RESID 150 (T): N 115.292 115.292 111.712 3.580 RESID 150 (T): C 173.858 173.858 174.057 -0.199 RESID 150 (T): CA 61.189 61.189 62.142 -0.952 RESID 150 (T): CB 69.105 69.105 69.324 -0.219 RESID 150 (T): H 8.228 8.228 8.267 -0.039 RESID 151 (E): N 123.244 123.244 121.217 2.027 RESID 151 (E): C 176.121 176.121 177.501 -1.380 RESID 151 (E): CA 56.002 56.002 57.181 -1.179 RESID 151 (E): CB 29.931 29.931 30.233 -0.302 RESID 151 (E): H 8.186 8.186 8.505 -0.319 RESID 152 (M): N 121.600 121.600 119.148 2.452 RESID 152 (M): C 175.810 175.810 176.292 -0.482 RESID 152 (M): CA 55.254 55.254 56.422 -1.168 RESID 152 (M): CB 33.247 33.247 32.954 0.293 RESID 152 (M): H 8.248 8.248 7.960 0.288 RESID 153 (T): N 117.486 117.486 113.818 3.668 RESID 153 (T): C 172.907 172.907 172.992 -0.085 RESID 153 (T): CA 59.365 59.365 58.854 0.511 RESID 153 (T): CB 69.366 69.366 68.862 0.504 RESID 153 (T): H 8.113 8.113 7.613 0.500 RESID 156 (G): C 174.620 174.620 173.524 1.096 RESID 156 (G): CA 45.280 45.280 44.993 0.287 RESID 157 (G): N 109.059 109.059 108.786 0.273 RESID 157 (G): C 173.801 173.801 173.031 0.770 RESID 157 (G): CA 44.929 44.929 44.461 0.468 RESID 157 (G): H 8.175 8.175 8.142 0.033 RESID 158 (N): N 118.630 118.630 120.871 -2.241 RESID 158 (N): C 175.025 175.025 175.232 -0.207 RESID 158 (N): CA 52.791 52.791 52.675 0.116 RESID 158 (N): CB 38.532 38.532 39.536 -1.004 RESID 158 (N): H 8.114 8.114 8.441 -0.327 RESID 159 (K): N 121.755 121.755 122.435 -0.680 RESID 159 (K): C 176.361 176.361 177.019 -0.658 RESID 159 (K): CA 56.472 56.472 56.147 0.325 RESID 159 (K): CB 32.403 32.403 33.176 -0.773 RESID 159 (K): H 8.169 8.169 8.448 -0.279 RESID 160 (L): N 123.084 123.084 119.671 3.413 RESID 160 (L): C 177.408 177.408 177.964 -0.556 RESID 160 (L): CA 55.162 55.162 54.877 0.285 RESID 160 (L): CB 42.690 42.690 42.630 0.060 RESID 160 (L): H 8.173 8.173 8.099 0.074 RESID 161 (G): N 109.180 109.180 108.539 0.641 RESID 161 (G): C 173.574 173.574 174.068 -0.494 RESID 161 (G): CA 44.877 44.877 44.915 -0.038 RESID 161 (G): H 8.117 8.117 8.652 -0.535 RESID 162 (S): N 115.719 115.719 115.549 0.170 RESID 162 (S): C 173.715 173.715 174.366 -0.651 RESID 162 (S): CA 57.965 57.965 57.368 0.597 RESID 162 (S): CB 63.856 63.856 65.254 -1.398 RESID 162 (S): H 8.064 8.064 7.942 0.122 RESID 163 (L): N 123.433 123.433 120.659 2.774 RESID 163 (L): C 175.609 175.609 177.108 -1.499 RESID 163 (L): CA 54.385 54.385 55.032 -0.647 RESID 163 (L): CB 43.046 43.046 42.408 0.638 RESID 163 (L): H 8.282 8.282 8.385 -0.103 RESID 164 (D): N 122.223 122.223 120.001 2.222 RESID 164 (D): C 175.122 175.122 175.224 -0.102 RESID 164 (D): CA 53.400 53.400 53.945 -0.545 RESID 164 (D): CB 41.200 41.200 41.710 -0.510 RESID 164 (D): H 8.356 8.356 7.998 0.358 RESID 167 (S): C 172.472 172.472 173.403 -0.931 RESID 167 (S): CA 56.760 56.760 57.959 -1.198 RESID 168 (S): N 115.939 115.939 116.338 -0.399 RESID 168 (S): C 173.318 173.318 173.061 0.257 RESID 168 (S): CA 56.763 56.763 57.998 -1.236 RESID 168 (S): CB 65.286 65.286 64.003 1.283 RESID 168 (S): H 8.678 8.678 8.905 -0.227 RESID 169 (S): C 172.500 172.500 173.563 -1.063 RESID 169 (S): CA 56.569 56.569 57.746 -1.177 RESID 169 (S): CB 65.738 65.738 63.866 1.872 RESID 170 (Q): N 122.951 122.951 123.118 -0.167 RESID 170 (Q): C 174.697 174.697 174.518 0.179 RESID 170 (Q): CA 54.038 54.038 54.761 -0.723 RESID 170 (Q): CB 32.383 32.383 33.533 -1.150 RESID 170 (Q): H 8.745 8.745 8.030 0.715 RESID 171 (F): N 125.628 125.628 121.284 4.344 RESID 171 (F): C 174.628 174.628 174.601 0.027 RESID 171 (F): CA 56.200 56.200 57.315 -1.115 RESID 171 (F): CB 41.552 41.552 42.809 -1.258 RESID 171 (F): H 7.771 7.771 8.660 -0.889 RESID 172 (Y): N 121.558 121.558 119.971 1.587 RESID 172 (Y): C 171.727 171.727 174.159 -2.432 RESID 172 (Y): CA 56.046 56.046 57.553 -1.508 RESID 172 (Y): CB 42.439 42.439 42.327 0.112 RESID 172 (Y): H 8.696 8.696 8.774 -0.078 RESID 173 (L): N 119.230 119.230 127.042 -7.812 RESID 173 (L): C 176.352 176.352 174.727 1.625 RESID 173 (L): CA 52.743 52.743 55.038 -2.295 RESID 173 (L): CB 46.537 46.537 46.773 -0.236 RESID 173 (L): H 8.971 8.971 8.201 0.770 RESID 174 (G): N 107.248 107.248 110.416 -3.168 RESID 174 (G): C 170.680 170.680 171.994 -1.314 RESID 174 (G): CA 44.920 44.920 46.111 -1.191 RESID 174 (G): H 9.085 9.085 9.048 0.037 RESID 175 (A): N 121.461 121.461 121.290 0.171 RESID 175 (A): C 174.546 174.546 175.405 -0.859 RESID 175 (A): CA 50.312 50.312 50.399 -0.087 RESID 175 (A): CB 21.643 21.643 22.550 -0.907 RESID 175 (A): H 8.575 8.575 7.907 0.668 RESID 176 (N): N 117.370 117.370 116.667 0.703 RESID 176 (N): C 173.370 173.370 173.151 0.219 RESID 176 (N): CA 51.599 51.599 54.172 -2.573 RESID 176 (N): CB 41.957 41.957 42.882 -0.925 RESID 176 (N): H 8.762 8.762 8.434 0.328 RESID 177 (Y): N 122.724 122.724 126.329 -3.605 RESID 177 (Y): C 173.924 173.924 174.030 -0.106 RESID 177 (Y): CA 56.438 56.438 56.208 0.230 RESID 177 (Y): CB 42.401 42.401 41.506 0.895 RESID 177 (Y): H 9.570 9.570 9.361 0.209 RESID 178 (K): N 127.067 127.067 125.520 1.547 RESID 178 (K): C 174.336 174.336 174.623 -0.287 RESID 178 (K): CA 54.243 54.243 55.187 -0.944 RESID 178 (K): CB 33.951 33.951 32.911 1.040 RESID 178 (K): H 8.284 8.284 7.738 0.546 N HA C CA CB H RESID 4 (N): 1.990 ----- 0.587 -0.552 -0.425 0.190 RESID 5 (F): -7.182 ----- -1.227 -1.817 -0.758 0.678 RESID 6 (V): -5.512 ----- -0.478 -3.106 0.157 0.211 RESID 7 (G): -3.531 ----- -0.966 1.413 ----- -0.273 RESID 8 (L): 0.175 ----- -0.373 -0.783 0.630 0.589 RESID 9 (T): -1.469 ----- -0.352 -1.350 0.043 0.879 RESID 10 (W): -3.571 ----- 0.246 -0.136 -1.454 0.982 RESID 11 (G): -1.167 ----- -0.589 0.954 ----- -0.552 RESID 12 (E): -6.184 ----- 0.108 -1.773 0.180 -0.567 RESID 13 (T): 4.269 ----- 0.826 0.449 -0.542 0.403 RESID 14 (S): 0.189 ----- 0.151 -1.574 0.466 0.552 RESID 15 (N): 3.143 ----- -0.275 -1.952 0.274 0.116 RESID 16 (N): 0.150 ----- 1.010 -1.226 -0.458 0.159 RESID 21 (K): ----- ----- -0.234 -0.371 ----- ----- RESID 22 (S): -1.982 ----- 0.768 0.538 1.491 -0.183 RESID 23 (L): 3.013 ----- 1.051 0.004 0.475 0.456 RESID 24 (N): -0.051 ----- -0.479 0.210 -0.841 -0.131 RESID 25 (R): 1.163 ----- 1.599 -0.045 -1.098 -0.270 RESID 26 (N): -3.130 ----- 0.385 -0.525 -0.980 -0.156 RESID 27 (L): -0.610 ----- 0.470 0.554 1.303 -0.250 RESID 28 (N): -3.506 ----- -0.035 -0.785 -1.894 -0.437 RESID 29 (S): 2.951 ----- 0.040 -1.272 -0.973 -0.033 RESID 30 (P): ----- ----- -0.365 -0.227 -0.489 ----- RESID 31 (N): 0.359 ----- 0.850 0.185 -1.016 0.134 RESID 32 (L): 3.553 ----- 0.940 0.244 0.259 -0.525 RESID 33 (D): -3.324 ----- -0.505 -0.753 -1.018 -0.797 RESID 34 (K): -0.667 ----- -0.248 0.130 0.983 -0.387 RESID 35 (V): 0.827 ----- -0.669 -0.974 -0.281 -0.398 RESID 36 (I): 8.692 ----- 0.006 0.011 0.805 0.419 RESID 37 (D): -2.288 ----- -1.655 -2.809 0.583 -0.763 RESID 38 (N): 5.591 ----- 1.459 0.159 -0.778 -0.118 RESID 39 (T): 2.333 ----- 1.500 1.576 -2.287 0.854 RESID 40 (G): 6.494 ----- 0.080 0.774 ----- 0.676 RESID 41 (T): 5.979 ----- -0.853 1.059 1.597 0.150 RESID 42 (W): 1.466 ----- 0.211 1.187 1.001 -0.122 RESID 43 (G): -0.134 ----- -0.123 -0.912 ----- 0.917 RESID 44 (I): 2.968 ----- -0.936 -0.797 0.533 1.036 RESID 45 (R): -0.348 ----- 0.250 -2.029 -0.609 -0.238 RESID 46 (A): -9.087 ----- 0.207 -1.658 -0.186 -0.584 RESID 47 (G): -2.560 ----- -1.066 -0.294 ----- -1.370 RESID 48 (Q): -1.579 ----- -0.349 -0.616 -0.408 -0.027 RESID 49 (Q): -3.165 ----- -1.251 -0.514 0.476 0.038 RESID 50 (F): 0.378 ----- -0.015 0.050 -0.262 0.127 RESID 51 (E): 1.577 ----- 1.446 1.619 -0.881 -0.080 RESID 52 (Q): -6.267 ----- 1.303 0.569 -1.070 -0.371 RESID 53 (G): 3.563 ----- -1.863 0.220 ----- -0.750 RESID 54 (R): -8.493 ----- -1.742 -0.109 -2.053 -0.100 RESID 55 (Y): -12.032 ----- 1.352 -1.403 0.929 -0.870 RESID 56 (Y): -14.574 ----- -0.080 -0.680 -2.992 -0.493 RESID 57 (A): -4.460 ----- -0.580 -1.168 -0.157 0.624 RESID 58 (T): -3.558 ----- 0.219 1.020 0.762 0.247 RESID 59 (Y): -2.731 ----- -0.258 -1.648 1.841 0.583 RESID 60 (E): -1.299 ----- -1.066 -1.598 0.337 -1.180 RESID 61 (N): 0.406 ----- -0.294 0.319 ----- 0.057 RESID 62 (I): ----- ----- -1.504 -0.010 2.885 ----- RESID 63 (S): -0.512 ----- -1.204 -2.506 0.372 -0.415 RESID 64 (D): 3.398 ----- 0.806 -0.706 2.546 0.397 RESID 65 (T): -0.415 ----- 0.775 -0.508 -0.919 0.503 RESID 66 (S): -1.442 ----- ----- -0.196 0.066 -0.281 RESID 67 (S): ----- ----- 0.954 -0.105 ----- ----- RESID 68 (G): -0.087 ----- 0.266 0.353 ----- -0.066 RESID 69 (N): -1.102 ----- 0.399 -0.260 -2.753 -0.363 RESID 73 (Q): ----- ----- -1.435 -1.293 ----- ----- RESID 74 (Q): 3.085 ----- 0.033 -1.341 2.109 0.347 RESID 75 (N): -1.102 ----- -0.166 -2.776 -1.617 -0.300 RESID 76 (L): -0.617 ----- -0.631 -0.520 1.066 0.667 RESID 77 (L): 1.290 ----- 0.293 -1.634 0.791 1.389 RESID 78 (G): -4.478 ----- -0.828 0.308 ----- 0.690 RESID 79 (S): -2.770 ----- -1.083 0.913 -0.791 0.360 RESID 80 (Y): 2.679 ----- -1.314 0.087 2.804 -0.783 RESID 81 (D): -1.118 ----- -1.031 -0.347 0.650 -0.697 RESID 82 (A): -2.321 ----- 0.753 -1.003 1.422 0.145 RESID 83 (F): -5.877 ----- 2.108 -3.278 1.136 -0.797 RESID 84 (L): 1.640 ----- -1.136 -0.360 -1.440 1.209 RESID 85 (P): ----- ----- -0.084 0.083 1.075 ----- RESID 86 (I): -4.282 ----- 1.744 -1.531 -0.872 0.105 RESID 87 (G): -3.867 ----- 1.007 0.038 ----- -0.128 RESID 88 (D): 2.512 ----- -0.826 -1.048 -1.796 -0.129 RESID 89 (N): 0.102 ----- 0.836 -0.902 -2.562 0.622 RESID 90 (N): -2.650 ----- -0.205 1.614 -2.554 0.176 RESID 91 (T): 3.562 ----- 0.305 0.281 -1.095 -0.126 RESID 92 (K): 1.086 ----- -0.869 -0.976 0.623 0.605 RESID 93 (L): -5.406 ----- 0.699 -1.127 1.157 0.230 RESID 94 (F): -4.947 ----- -1.451 0.788 3.415 0.538 RESID 95 (G): -4.067 ----- -0.524 0.642 ----- -0.013 RESID 96 (G): 2.136 ----- 0.050 0.770 ----- 0.796 RESID 97 (A): -4.609 ----- 1.531 -0.729 0.978 -0.101 RESID 98 (T): 3.257 ----- -0.600 1.319 2.489 0.394 RESID 99 (L): -0.467 ----- 0.787 -1.306 1.119 0.050 RESID 100 (G): -4.343 ----- -1.939 1.885 ----- 0.698 RESID 101 (L): 1.120 ----- 0.471 -1.391 0.439 1.078 RESID 102 (V): -2.169 ----- -0.333 -0.255 2.514 -0.100 RESID 103 (K): -0.425 ----- 0.194 -0.793 0.537 0.681 RESID 104 (L): 5.142 ----- -0.203 -0.670 -0.159 0.219 RESID 105 (E): ----- ----- -0.011 -1.401 -1.000 ----- RESID 106 (Q): 0.125 ----- -0.183 -1.192 0.187 0.028 RESID 107 (D): 4.436 ----- 0.755 0.357 -0.463 -0.071 RESID 108 (G): 0.031 ----- 0.670 -0.190 ----- -0.199 RESID 109 (K): -0.496 ----- 1.496 0.068 -0.797 -0.117 RESID 110 (G): -2.277 ----- 0.197 0.062 ----- -0.026 RESID 111 (F): -3.279 ----- -0.784 0.793 -0.634 -0.190 RESID 112 (K): 1.958 ----- 0.024 -0.199 -0.419 -0.583 RESID 113 (R): 3.841 ----- 0.397 0.159 -0.874 -0.247 RESID 114 (D): 0.063 ----- 0.245 -0.211 -0.674 -0.188 RESID 115 (S): -1.036 ----- 0.562 -0.747 0.511 -0.545 RESID 116 (D): -0.904 ----- 0.564 -0.355 0.777 -0.259 RESID 117 (V): 1.043 ----- -0.941 -1.542 1.381 0.412 RESID 118 (G): -2.499 ----- -0.121 -2.179 ----- 0.850 RESID 119 (Y): -2.150 ----- 0.117 -1.093 2.288 0.289 RESID 120 (A): -4.015 ----- -0.754 -0.906 2.411 0.212 RESID 121 (A): -4.890 ----- 0.326 -1.755 0.749 -0.111 RESID 122 (G): -0.675 ----- -0.912 0.538 ----- 0.492 RESID 123 (L): -2.289 ----- 0.660 -1.029 2.202 0.354 RESID 124 (Q): -6.690 ----- 0.190 -0.200 -5.758 0.187 RESID 125 (A): -3.247 ----- 0.275 -0.897 0.046 0.507 RESID 126 (G): -3.718 ----- -1.329 0.970 ----- -0.527 RESID 127 (I): 3.550 ----- -1.690 -2.040 0.892 0.026 RESID 128 (L): 1.176 ----- -2.246 -0.519 3.546 0.925 RESID 129 (Q): -0.165 ----- 0.341 -0.887 -1.112 0.120 RESID 130 (E): 0.267 ----- 1.444 0.515 -3.539 0.122 RESID 131 (L): -0.747 ----- -0.776 -0.710 -0.023 -0.064 RESID 132 (S): 1.733 ----- 0.798 -1.724 1.083 0.450 RESID 133 (K): ----- ----- 0.941 1.798 -0.419 ----- RESID 134 (N): -6.941 ----- -0.158 -0.052 -0.100 -0.539 RESID 135 (A): 1.609 ----- 1.469 -0.621 0.817 -0.326 RESID 136 (S): 0.936 ----- -1.077 -0.014 0.930 0.509 RESID 137 (I): -7.155 ----- -0.824 -2.385 0.713 -0.390 RESID 138 (E): -3.788 ----- -1.434 -0.398 0.880 0.237 RESID 139 (G): -2.539 ----- -0.656 -1.135 ----- 0.358 RESID 140 (G): -1.141 ----- -2.313 0.081 ----- -0.713 RESID 141 (Y): 2.053 ----- -0.275 -1.083 0.032 0.056 RESID 142 (R): 6.211 ----- -0.069 -0.728 -1.934 0.391 RESID 143 (Y): 8.068 ----- -1.801 0.071 0.626 -0.329 RESID 144 (L): 1.396 ----- 0.140 -1.355 1.126 -0.642 RESID 145 (R): -1.882 ----- 1.319 -1.850 -2.738 0.046 RESID 146 (T): ----- ----- -1.253 -2.222 0.664 ----- RESID 147 (N): -4.466 ----- 0.135 -0.901 -2.504 -0.736 RESID 148 (A): -3.528 ----- -1.220 -2.007 -0.478 -0.401 RESID 149 (S): 5.416 ----- 1.463 -0.670 -0.671 0.704 RESID 150 (T): 3.580 ----- -0.199 -0.952 -0.219 -0.039 RESID 151 (E): 2.027 ----- -1.380 -1.179 -0.302 -0.319 RESID 152 (M): 2.452 ----- -0.482 -1.168 0.293 0.288 RESID 153 (T): 3.668 ----- -0.085 0.511 0.504 0.500 RESID 156 (G): ----- ----- 1.096 0.287 ----- ----- RESID 157 (G): 0.273 ----- 0.770 0.468 ----- 0.033 RESID 158 (N): -2.241 ----- -0.207 0.116 -1.004 -0.327 RESID 159 (K): -0.680 ----- -0.658 0.325 -0.773 -0.279 RESID 160 (L): 3.413 ----- -0.556 0.285 0.060 0.074 RESID 161 (G): 0.641 ----- -0.494 -0.038 ----- -0.535 RESID 162 (S): 0.170 ----- -0.651 0.597 -1.398 0.122 RESID 163 (L): 2.774 ----- -1.499 -0.647 0.638 -0.103 RESID 164 (D): 2.222 ----- -0.102 -0.545 -0.510 0.358 RESID 167 (S): ----- ----- -0.931 -1.198 ----- ----- RESID 168 (S): -0.399 ----- 0.257 -1.236 1.283 -0.227 RESID 169 (S): ----- ----- -1.063 -1.177 1.872 ----- RESID 170 (Q): -0.167 ----- 0.179 -0.723 -1.150 0.715 RESID 171 (F): 4.344 ----- 0.027 -1.115 -1.258 -0.889 RESID 172 (Y): 1.587 ----- -2.432 -1.508 0.112 -0.078 RESID 173 (L): -7.812 ----- 1.625 -2.295 -0.236 0.770 RESID 174 (G): -3.168 ----- -1.314 -1.191 ----- 0.037 RESID 175 (A): 0.171 ----- -0.859 -0.087 -0.907 0.668 RESID 176 (N): 0.703 ----- 0.219 -2.573 -0.925 0.328 RESID 177 (Y): -3.605 ----- -0.106 0.230 0.895 0.209 RESID 178 (K): 1.547 ----- -0.287 -0.944 1.040 0.546 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 153 Average Difference: 0.629 +/- 3.651 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 164 Average Difference: 0.122 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 165 Average Difference: 0.522 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 137 Average Difference: 0.006 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 153 Average Difference: -0.053 +/- 0.501 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.230 -1.463 RESID 3 (D): C 175.809 175.809 174.705 1.104 RESID 3 (D): CA 53.303 53.303 53.297 0.006 RESID 3 (D): CB 42.915 42.915 45.398 -2.482 RESID 3 (D): H 8.443 8.443 8.252 0.191 RESID 4 (N): N 123.667 123.667 121.793 1.874 RESID 4 (N): C 174.736 174.736 174.294 0.442 RESID 4 (N): CA 52.911 52.911 54.305 -1.394 RESID 4 (N): CB 39.160 39.160 39.438 -0.278 RESID 4 (N): H 8.923 8.923 8.777 0.146 RESID 5 (F): N 118.447 118.447 124.024 -5.577 RESID 5 (F): C 172.331 172.331 173.965 -1.634 RESID 5 (F): CA 56.052 56.052 57.319 -1.267 RESID 5 (F): CB 42.863 42.863 43.397 -0.534 RESID 5 (F): H 8.910 8.910 8.069 0.841 RESID 6 (V): N 116.195 116.195 122.104 -5.909 RESID 6 (V): C 174.144 174.144 175.271 -1.127 RESID 6 (V): CA 58.529 58.529 61.095 -2.566 RESID 6 (V): CB 35.818 35.818 34.858 0.960 RESID 6 (V): H 8.903 8.903 8.763 0.140 RESID 7 (G): N 110.150 110.150 114.555 -4.405 RESID 7 (G): C 170.825 170.825 172.158 -1.333 RESID 7 (G): CA 46.218 46.218 45.466 0.752 RESID 7 (G): H 8.670 8.670 8.904 -0.234 RESID 8 (L): N 120.059 120.059 119.217 0.842 RESID 8 (L): C 175.596 175.596 175.429 0.167 RESID 8 (L): CA 52.933 52.933 54.626 -1.693 RESID 8 (L): CB 47.663 47.663 46.913 0.749 RESID 8 (L): H 8.562 8.562 8.044 0.518 RESID 9 (T): N 112.180 112.180 110.861 1.319 RESID 9 (T): C 172.942 172.942 172.794 0.148 RESID 9 (T): CA 59.539 59.539 61.688 -2.149 RESID 9 (T): CB 70.735 70.735 71.737 -1.002 RESID 9 (T): H 9.114 9.114 8.516 0.598 RESID 10 (W): N 121.476 121.476 126.009 -4.533 RESID 10 (W): C 174.622 174.622 174.430 0.192 RESID 10 (W): CA 56.418 56.418 56.801 -0.383 RESID 10 (W): CB 31.877 31.877 33.299 -1.422 RESID 10 (W): H 9.022 9.022 8.553 0.469 RESID 11 (G): N 112.750 112.750 113.747 -0.997 RESID 11 (G): C 171.655 171.655 172.584 -0.929 RESID 11 (G): CA 44.940 44.940 44.450 0.490 RESID 11 (G): H 7.798 7.798 9.356 -1.558 RESID 12 (E): N 117.292 117.292 119.337 -2.045 RESID 12 (E): C 175.810 175.810 175.498 0.312 RESID 12 (E): CA 53.743 53.743 54.585 -0.842 RESID 12 (E): CB 31.361 31.361 32.109 -0.748 RESID 12 (E): H 8.223 8.223 7.828 0.395 RESID 13 (T): N 123.477 123.477 117.806 5.671 RESID 13 (T): C 174.233 174.233 173.327 0.906 RESID 13 (T): CA 61.872 61.872 62.258 -0.386 RESID 13 (T): CB 69.374 69.374 69.592 -0.218 RESID 13 (T): H 8.722 8.722 8.139 0.584 RESID 14 (S): N 122.220 122.220 121.648 0.572 RESID 14 (S): C 173.577 173.577 172.569 1.008 RESID 14 (S): CA 56.934 56.934 57.220 -0.286 RESID 14 (S): CB 64.249 64.249 64.005 0.244 RESID 14 (S): H 9.225 9.225 8.579 0.646 RESID 15 (N): N 125.159 125.159 119.457 5.702 RESID 15 (N): C 174.673 174.673 174.421 0.252 RESID 15 (N): CA 51.888 51.888 52.892 -1.004 RESID 15 (N): CB 39.777 39.777 40.306 -0.529 RESID 15 (N): H 8.745 8.745 8.036 0.709 RESID 16 (N): N 120.330 120.330 121.353 -1.023 RESID 16 (N): C 175.886 175.886 174.649 1.237 RESID 16 (N): CA 52.780 52.780 53.514 -0.734 RESID 16 (N): CB 38.595 38.595 38.513 0.082 RESID 16 (N): H 8.494 8.494 8.697 -0.203 RESID 21 (K): C 176.705 176.705 177.196 -0.491 RESID 21 (K): CA 56.683 56.683 56.144 0.539 RESID 22 (S): N 115.966 115.966 117.376 -1.410 RESID 22 (S): C 174.564 174.564 175.084 -0.520 RESID 22 (S): CA 58.149 58.149 57.747 0.402 RESID 22 (S): CB 63.308 63.308 63.517 -0.209 RESID 22 (S): H 8.053 8.053 8.441 -0.388 RESID 23 (L): N 123.751 123.751 124.568 -0.817 RESID 23 (L): C 176.968 176.968 176.508 0.460 RESID 23 (L): CA 55.269 55.269 55.551 -0.282 RESID 23 (L): CB 42.334 42.334 42.441 -0.107 RESID 23 (L): H 8.006 8.006 8.646 -0.640 RESID 24 (N): N 118.937 118.937 117.611 1.326 RESID 24 (N): C 175.119 175.119 174.145 0.974 RESID 24 (N): CA 52.993 52.993 53.364 -0.371 RESID 24 (N): CB 38.255 38.255 38.360 -0.105 RESID 24 (N): H 8.136 8.136 8.331 -0.195 RESID 25 (R): N 121.500 121.500 121.910 -0.410 RESID 25 (R): C 175.849 175.849 174.908 0.941 RESID 25 (R): CA 56.368 56.368 55.693 0.675 RESID 25 (R): CB 30.366 30.366 31.927 -1.561 RESID 25 (R): H 8.097 8.097 8.342 -0.245 RESID 26 (N): N 119.196 119.196 119.037 0.159 RESID 26 (N): C 175.122 175.122 175.570 -0.448 RESID 26 (N): CA 53.061 53.061 53.234 -0.173 RESID 26 (N): CB 38.291 38.291 39.322 -1.031 RESID 26 (N): H 8.278 8.278 8.370 -0.092 RESID 27 (L): N 122.352 122.352 123.532 -1.180 RESID 27 (L): C 176.903 176.903 175.941 0.962 RESID 27 (L): CA 55.326 55.326 54.685 0.641 RESID 27 (L): CB 42.186 42.186 41.549 0.637 RESID 27 (L): H 7.992 7.992 8.539 -0.547 RESID 28 (N): N 118.444 118.444 121.714 -3.270 RESID 28 (N): C 174.754 174.754 174.591 0.163 RESID 28 (N): CA 52.960 52.960 52.504 0.456 RESID 28 (N): CB 38.419 38.419 38.061 0.358 RESID 28 (N): H 8.216 8.216 8.414 -0.198 RESID 29 (S): N 116.471 116.471 118.795 -2.324 RESID 29 (S): C 172.778 172.778 174.089 -1.311 RESID 29 (S): CA 55.982 55.982 56.224 -0.242 RESID 29 (S): CB 63.179 63.179 63.227 -0.048 RESID 29 (S): H 7.833 7.833 8.324 -0.491 RESID 30 (P): C 176.535 176.535 175.818 0.717 RESID 30 (P): CA 63.458 63.458 64.151 -0.693 RESID 30 (P): CB 31.672 31.672 32.196 -0.524 RESID 31 (N): N 118.189 118.189 116.580 1.609 RESID 31 (N): C 175.075 175.075 173.290 1.785 RESID 31 (N): CA 53.051 53.051 52.604 0.447 RESID 31 (N): CB 38.277 38.277 39.754 -1.477 RESID 31 (N): H 8.231 8.231 7.828 0.403 RESID 32 (L): N 122.838 122.838 119.779 3.059 RESID 32 (L): C 176.800 176.800 175.628 1.172 RESID 32 (L): CA 55.107 55.107 55.076 0.031 RESID 32 (L): CB 42.291 42.291 42.494 -0.203 RESID 32 (L): H 8.011 8.011 8.480 -0.469 RESID 33 (D): N 120.740 120.740 120.260 0.480 RESID 33 (D): C 175.863 175.863 176.935 -1.072 RESID 33 (D): CA 54.331 54.331 54.991 -0.660 RESID 33 (D): CB 40.758 40.758 42.254 -1.496 RESID 33 (D): H 8.151 8.151 8.189 -0.038 RESID 34 (K): N 120.746 120.746 118.258 2.488 RESID 34 (K): C 175.912 175.912 174.965 0.947 RESID 34 (K): CA 55.865 55.865 56.581 -0.716 RESID 34 (K): CB 32.738 32.738 34.595 -1.857 RESID 34 (K): H 7.933 7.933 7.982 -0.049 RESID 35 (V): N 121.590 121.590 118.835 2.755 RESID 35 (V): C 175.691 175.691 176.715 -1.024 RESID 35 (V): CA 62.186 62.186 61.214 0.972 RESID 35 (V): CB 32.591 32.591 31.422 1.169 RESID 35 (V): H 7.995 7.995 7.862 0.133 RESID 36 (I): N 124.025 124.025 119.235 4.790 RESID 36 (I): C 175.266 175.266 176.550 -1.284 RESID 36 (I): CA 60.495 60.495 62.862 -2.367 RESID 36 (I): CB 38.489 38.489 38.499 -0.010 RESID 36 (I): H 8.034 8.034 8.178 -0.144 RESID 37 (D): N 125.860 125.860 117.378 8.482 RESID 37 (D): C 175.014 175.014 174.481 0.533 RESID 37 (D): CA 53.719 53.719 54.713 -0.994 RESID 37 (D): CB 41.755 41.755 40.724 1.031 RESID 37 (D): H 8.190 8.190 8.276 -0.086 RESID 38 (N): N 120.770 120.770 118.084 2.686 RESID 38 (N): C 174.821 174.821 173.570 1.251 RESID 38 (N): CA 53.157 53.157 53.093 0.064 RESID 38 (N): CB 38.663 38.663 39.517 -0.854 RESID 38 (N): H 8.334 8.334 8.148 0.186 RESID 39 (T): N 115.976 115.976 112.463 3.513 RESID 39 (T): C 175.226 175.226 172.948 2.278 RESID 39 (T): CA 62.215 62.215 62.080 0.135 RESID 39 (T): CB 69.618 69.618 71.491 -1.873 RESID 39 (T): H 8.508 8.508 7.526 0.982 RESID 40 (G): N 115.818 115.818 110.562 5.256 RESID 40 (G): C 172.862 172.862 173.148 -0.286 RESID 40 (G): CA 46.168 46.168 45.900 0.268 RESID 40 (G): H 8.819 8.819 8.131 0.688 RESID 41 (T): N 119.787 119.787 113.907 5.880 RESID 41 (T): C 172.914 172.914 173.226 -0.312 RESID 41 (T): CA 61.321 61.321 61.187 0.134 RESID 41 (T): CB 71.499 71.499 70.251 1.248 RESID 41 (T): H 8.117 8.117 8.164 -0.047 RESID 42 (W): N 128.090 128.090 124.201 3.889 RESID 42 (W): C 174.627 174.627 174.368 0.259 RESID 42 (W): CA 55.122 55.122 54.797 0.325 RESID 42 (W): CB 31.905 31.905 31.680 0.225 RESID 42 (W): H 8.178 8.178 7.902 0.276 RESID 43 (G): N 109.883 109.883 106.808 3.075 RESID 43 (G): C 172.317 172.317 172.260 0.057 RESID 43 (G): CA 44.176 44.176 45.441 -1.265 RESID 43 (G): H 8.892 8.892 8.811 0.081 RESID 44 (I): N 118.005 118.005 119.321 -1.316 RESID 44 (I): C 173.071 173.071 174.283 -1.212 RESID 44 (I): CA 58.606 58.606 60.379 -1.773 RESID 44 (I): CB 42.130 42.130 42.085 0.045 RESID 44 (I): H 8.879 8.879 7.905 0.974 RESID 45 (R): N 120.855 120.855 121.970 -1.115 RESID 45 (R): C 174.942 174.942 174.596 0.346 RESID 45 (R): CA 52.889 52.889 54.570 -1.681 RESID 45 (R): CB 33.952 33.952 34.471 -0.519 RESID 45 (R): H 8.708 8.708 9.116 -0.408 RESID 46 (A): N 119.127 119.127 128.119 -8.992 RESID 46 (A): C 175.693 175.693 175.214 0.479 RESID 46 (A): CA 50.620 50.620 52.154 -1.534 RESID 46 (A): CB 21.782 21.782 21.791 -0.010 RESID 46 (A): H 8.419 8.419 8.328 0.091 RESID 47 (G): N 107.350 107.350 110.312 -2.962 RESID 47 (G): C 171.353 171.353 172.256 -0.903 RESID 47 (G): CA 45.630 45.630 45.985 -0.355 RESID 47 (G): H 7.819 7.819 9.330 -1.511 RESID 48 (Q): N 118.061 118.061 119.713 -1.652 RESID 48 (Q): C 173.671 173.671 173.838 -0.167 RESID 48 (Q): CA 54.365 54.365 55.282 -0.917 RESID 48 (Q): CB 32.912 32.912 32.990 -0.078 RESID 48 (Q): H 8.483 8.483 8.328 0.155 RESID 49 (Q): N 122.691 122.691 123.125 -0.434 RESID 49 (Q): C 173.291 173.291 174.668 -1.377 RESID 49 (Q): CA 54.593 54.593 55.713 -1.120 RESID 49 (Q): CB 30.750 30.750 32.120 -1.370 RESID 49 (Q): H 9.319 9.319 9.092 0.227 RESID 50 (F): N 126.379 126.379 120.196 6.183 RESID 50 (F): C 175.918 175.918 176.071 -0.153 RESID 50 (F): CA 55.013 55.013 56.688 -1.675 RESID 50 (F): CB 39.974 39.974 42.982 -3.008 RESID 50 (F): H 8.781 8.781 9.130 -0.349 RESID 51 (E): N 121.087 121.087 120.436 0.651 RESID 51 (E): C 178.452 178.452 176.317 2.135 RESID 51 (E): CA 60.435 60.435 58.773 1.662 RESID 51 (E): CB 28.686 28.686 29.534 -0.848 RESID 51 (E): H 8.975 8.975 8.298 0.677 RESID 52 (Q): N 111.198 111.198 119.594 -8.396 RESID 52 (Q): C 176.031 176.031 174.879 1.152 RESID 52 (Q): CA 55.836 55.836 55.088 0.748 RESID 52 (Q): CB 28.617 28.617 29.332 -0.715 RESID 52 (Q): H 7.955 7.955 8.433 -0.478 RESID 53 (G): N 110.800 110.800 106.834 3.966 RESID 53 (G): C 169.076 169.076 171.983 -2.907 RESID 53 (G): CA 45.303 45.303 46.061 -0.758 RESID 53 (G): H 6.696 6.696 7.519 -0.823 RESID 54 (R): N 111.857 111.857 119.259 -7.402 RESID 54 (R): C 172.397 172.397 173.601 -1.204 RESID 54 (R): CA 54.227 54.227 55.821 -1.594 RESID 54 (R): CB 31.755 31.755 35.026 -3.271 RESID 54 (R): H 8.216 8.216 9.262 -1.046 RESID 55 (Y): N 116.379 116.379 125.736 -9.357 RESID 55 (Y): C 175.461 175.461 174.386 1.075 RESID 55 (Y): CA 55.296 55.296 55.156 0.140 RESID 55 (Y): CB 41.539 41.539 43.162 -1.623 RESID 55 (Y): H 8.477 8.477 9.357 -0.880 RESID 56 (Y): N 114.651 114.651 117.994 -3.343 RESID 56 (Y): C 173.431 173.431 172.508 0.923 RESID 56 (Y): CA 55.886 55.886 56.935 -1.049 RESID 56 (Y): CB 37.595 37.595 38.909 -1.314 RESID 56 (Y): H 8.221 8.221 8.008 0.213 RESID 57 (A): N 125.460 125.460 125.832 -0.372 RESID 57 (A): C 175.737 175.737 176.295 -0.558 RESID 57 (A): CA 49.148 49.148 50.197 -1.050 RESID 57 (A): CB 20.777 20.777 20.881 -0.103 RESID 57 (A): H 9.034 9.034 8.087 0.947 RESID 58 (T): N 116.923 116.923 112.202 4.721 RESID 58 (T): C 173.462 173.462 173.633 -0.171 RESID 58 (T): CA 61.458 61.458 59.824 1.634 RESID 58 (T): CB 71.683 71.683 70.658 1.025 RESID 58 (T): H 8.907 8.907 8.575 0.332 RESID 59 (Y): N 126.784 126.784 125.245 1.539 RESID 59 (Y): C 173.954 173.954 175.577 -1.623 RESID 59 (Y): CA 55.682 55.682 57.100 -1.418 RESID 59 (Y): CB 41.320 41.320 38.426 2.894 RESID 59 (Y): H 8.974 8.974 8.204 0.770 RESID 60 (E): N 124.211 124.211 122.361 1.850 RESID 60 (E): C 173.989 173.989 175.502 -1.513 RESID 60 (E): CA 52.924 52.924 54.456 -1.532 RESID 60 (E): CB 33.742 33.742 33.563 0.179 RESID 60 (E): H 8.049 8.049 8.527 -0.478 RESID 61 (N): N 118.358 118.358 116.156 2.202 RESID 61 (N): C 173.609 173.609 173.441 0.168 RESID 61 (N): CA 52.281 52.281 52.984 -0.703 RESID 61 (N): H 8.155 8.155 8.235 -0.080 RESID 62 (I): C 174.902 174.902 175.032 -0.130 RESID 62 (I): CA 60.980 60.980 60.518 0.462 RESID 62 (I): CB 40.772 40.772 39.771 1.001 RESID 63 (S): N 121.368 121.368 124.214 -2.846 RESID 63 (S): C 173.027 173.027 174.153 -1.126 RESID 63 (S): CA 57.295 57.295 58.050 -0.755 RESID 63 (S): CB 64.306 64.306 63.658 0.648 RESID 63 (S): H 8.339 8.339 8.690 -0.351 RESID 64 (D): N 124.300 124.300 126.352 -2.052 RESID 64 (D): C 176.570 176.570 176.228 0.342 RESID 64 (D): CA 53.291 53.291 54.846 -1.556 RESID 64 (D): CB 42.484 42.484 41.968 0.516 RESID 64 (D): H 8.596 8.596 8.681 -0.085 RESID 65 (T): N 116.756 116.756 113.603 3.153 RESID 65 (T): C 175.975 175.975 174.416 1.559 RESID 65 (T): CA 61.608 61.608 62.329 -0.721 RESID 65 (T): CB 68.856 68.856 68.311 0.545 RESID 65 (T): H 8.581 8.581 8.193 0.388 RESID 66 (S): N 119.276 119.276 120.755 -1.479 RESID 66 (S): CA 59.728 59.728 60.475 -0.747 RESID 66 (S): CB 63.514 63.514 63.521 -0.007 RESID 66 (S): H 8.492 8.492 8.352 0.140 RESID 67 (S): C 175.122 175.122 175.294 -0.172 RESID 67 (S): CA 58.554 58.554 58.020 0.534 RESID 68 (G): N 110.266 110.266 111.235 -0.969 RESID 68 (G): C 173.832 173.832 174.098 -0.266 RESID 68 (G): CA 45.207 45.207 44.710 0.497 RESID 68 (G): H 8.184 8.184 8.205 -0.021 RESID 69 (N): N 118.584 118.584 120.312 -1.728 RESID 69 (N): C 174.239 174.239 174.494 -0.255 RESID 69 (N): CA 52.730 52.730 52.575 0.155 RESID 69 (N): CB 38.938 38.938 40.171 -1.233 RESID 69 (N): H 7.972 7.972 8.422 -0.450 RESID 73 (Q): C 173.610 173.610 174.153 -0.543 RESID 73 (Q): CA 53.449 53.449 54.855 -1.405 RESID 74 (Q): N 123.659 123.659 119.012 4.647 RESID 74 (Q): C 173.276 173.276 173.347 -0.071 RESID 74 (Q): CA 53.544 53.544 56.214 -2.670 RESID 74 (Q): CB 34.344 34.344 33.558 0.786 RESID 74 (Q): H 8.697 8.697 8.202 0.495 RESID 75 (N): N 118.720 118.720 122.943 -4.223 RESID 75 (N): C 173.733 173.733 173.350 0.383 RESID 75 (N): CA 50.269 50.269 52.762 -2.493 RESID 75 (N): CB 40.070 40.070 41.190 -1.120 RESID 75 (N): H 8.295 8.295 8.349 -0.054 RESID 76 (L): N 124.353 124.353 126.044 -1.691 RESID 76 (L): C 174.267 174.267 174.396 -0.129 RESID 76 (L): CA 53.916 53.916 53.424 0.492 RESID 76 (L): CB 44.633 44.633 43.713 0.920 RESID 76 (L): H 8.847 8.847 8.901 -0.054 RESID 77 (L): N 124.437 124.437 126.250 -1.813 RESID 77 (L): C 175.188 175.188 174.790 0.398 RESID 77 (L): CA 52.934 52.934 53.819 -0.885 RESID 77 (L): CB 45.115 45.115 46.575 -1.460 RESID 77 (L): H 9.222 9.222 7.819 1.403 RESID 78 (G): N 107.288 107.288 110.765 -3.477 RESID 78 (G): C 171.733 171.733 173.431 -1.698 RESID 78 (G): CA 44.160 44.160 44.198 -0.038 RESID 78 (G): H 9.132 9.132 8.425 0.707 RESID 79 (S): N 117.437 117.437 122.881 -5.444 RESID 79 (S): C 171.279 171.279 173.176 -1.897 RESID 79 (S): CA 57.272 57.272 57.065 0.207 RESID 79 (S): CB 65.596 65.596 64.452 1.144 RESID 79 (S): H 8.210 8.210 8.101 0.109 RESID 80 (Y): N 122.901 122.901 122.020 0.881 RESID 80 (Y): C 173.757 173.757 173.828 -0.071 RESID 80 (Y): CA 56.243 56.243 55.388 0.855 RESID 80 (Y): CB 42.570 42.570 39.870 2.700 RESID 80 (Y): H 8.092 8.092 8.669 -0.577 RESID 81 (D): N 122.808 122.808 124.530 -1.722 RESID 81 (D): C 173.607 173.607 174.117 -0.510 RESID 81 (D): CA 52.665 52.665 52.963 -0.298 RESID 81 (D): CB 45.787 45.787 46.091 -0.304 RESID 81 (D): H 8.268 8.268 8.951 -0.683 RESID 82 (A): N 121.201 121.201 121.972 -0.771 RESID 82 (A): C 177.094 177.094 176.485 0.609 RESID 82 (A): CA 49.745 49.745 50.888 -1.143 RESID 82 (A): CB 21.511 21.511 20.422 1.089 RESID 82 (A): H 8.931 8.931 8.220 0.711 RESID 83 (F): N 116.305 116.305 122.780 -6.475 RESID 83 (F): C 176.299 176.299 174.540 1.759 RESID 83 (F): CA 52.664 52.664 55.970 -3.306 RESID 83 (F): CB 42.121 42.121 41.075 1.046 RESID 83 (F): H 7.404 7.404 8.470 -1.066 RESID 84 (L): N 122.208 122.208 120.690 1.518 RESID 84 (L): C 173.599 173.599 174.655 -1.056 RESID 84 (L): CA 51.874 51.874 52.706 -0.832 RESID 84 (L): CB 45.366 45.366 45.763 -0.397 RESID 84 (L): H 9.049 9.049 8.047 1.002 RESID 85 (P): C 175.877 175.877 176.329 -0.452 RESID 85 (P): CA 63.041 63.041 63.969 -0.928 RESID 85 (P): CB 31.486 31.486 31.390 0.096 RESID 86 (I): N 119.588 119.588 125.204 -5.616 RESID 86 (I): C 175.749 175.749 174.653 1.096 RESID 86 (I): CA 59.267 59.267 60.473 -1.206 RESID 86 (I): CB 39.835 39.835 40.220 -0.385 RESID 86 (I): H 8.205 8.205 8.013 0.192 RESID 87 (G): N 112.396 112.396 117.371 -4.975 RESID 87 (G): C 174.218 174.218 173.757 0.461 RESID 87 (G): CA 45.692 45.692 45.343 0.349 RESID 87 (G): H 8.364 8.364 8.492 -0.128 RESID 88 (D): N 122.109 122.109 123.175 -1.066 RESID 88 (D): C 175.839 175.839 175.998 -0.159 RESID 88 (D): CA 53.535 53.535 53.507 0.028 RESID 88 (D): CB 41.132 41.132 40.938 0.194 RESID 88 (D): H 8.249 8.249 8.076 0.173 RESID 89 (N): N 116.308 116.308 115.152 1.156 RESID 89 (N): C 175.100 175.100 174.198 0.902 RESID 89 (N): CA 53.922 53.922 54.436 -0.514 RESID 89 (N): CB 38.183 38.183 37.724 0.459 RESID 89 (N): H 8.449 8.449 8.718 -0.269 RESID 90 (N): N 115.987 115.987 113.459 2.528 RESID 90 (N): C 173.909 173.909 175.470 -1.561 RESID 90 (N): CA 54.386 54.386 53.691 0.695 RESID 90 (N): CB 37.657 37.657 39.868 -2.211 RESID 90 (N): H 8.477 8.477 8.147 0.330 RESID 91 (T): N 116.991 116.991 114.392 2.599 RESID 91 (T): C 173.763 173.763 174.104 -0.341 RESID 91 (T): CA 62.170 62.170 63.100 -0.930 RESID 91 (T): CB 68.706 68.706 69.367 -0.661 RESID 91 (T): H 7.600 7.600 8.037 -0.437 RESID 92 (K): N 124.349 124.349 123.489 0.860 RESID 92 (K): C 175.815 175.815 176.483 -0.668 RESID 92 (K): CA 54.406 54.406 55.353 -0.948 RESID 92 (K): CB 34.498 34.498 33.719 0.779 RESID 92 (K): H 9.249 9.249 8.599 0.650 RESID 93 (L): N 123.462 123.462 128.982 -5.520 RESID 93 (L): C 176.260 176.260 175.670 0.590 RESID 93 (L): CA 53.829 53.829 54.844 -1.015 RESID 93 (L): CB 43.614 43.614 42.255 1.359 RESID 93 (L): H 8.650 8.650 8.087 0.563 RESID 94 (F): N 119.497 119.497 123.418 -3.921 RESID 94 (F): C 173.154 173.154 175.085 -1.931 RESID 94 (F): CA 55.136 55.136 54.612 0.524 RESID 94 (F): CB 44.093 44.093 42.420 1.673 RESID 94 (F): H 8.485 8.485 7.819 0.666 RESID 95 (G): N 105.945 105.945 106.920 -0.975 RESID 95 (G): C 171.815 171.815 172.728 -0.913 RESID 95 (G): CA 44.382 44.382 45.433 -1.051 RESID 95 (G): H 8.256 8.256 8.213 0.043 RESID 96 (G): N 110.432 110.432 110.654 -0.222 RESID 96 (G): C 171.826 171.826 171.832 -0.006 RESID 96 (G): CA 46.886 46.886 45.688 1.198 RESID 96 (G): H 9.005 9.005 8.975 0.030 RESID 97 (A): N 117.509 117.509 120.892 -3.383 RESID 97 (A): C 176.928 176.928 174.817 2.111 RESID 97 (A): CA 49.401 49.401 49.916 -0.515 RESID 97 (A): CB 23.425 23.425 22.262 1.163 RESID 97 (A): H 8.039 8.039 7.476 0.563 RESID 98 (T): N 118.891 118.891 110.545 8.346 RESID 98 (T): C 172.492 172.492 173.553 -1.061 RESID 98 (T): CA 61.730 61.730 60.594 1.136 RESID 98 (T): CB 73.046 73.046 72.037 1.009 RESID 98 (T): H 8.379 8.379 7.971 0.408 RESID 99 (L): N 124.958 124.958 123.194 1.764 RESID 99 (L): C 175.753 175.753 175.837 -0.084 RESID 99 (L): CA 53.474 53.474 55.157 -1.683 RESID 99 (L): CB 47.243 47.243 46.499 0.744 RESID 99 (L): H 8.880 8.880 9.093 -0.213 RESID 100 (G): N 106.645 106.645 111.346 -4.701 RESID 100 (G): C 169.886 169.886 172.021 -2.135 RESID 100 (G): CA 46.631 46.631 45.397 1.234 RESID 100 (G): H 8.635 8.635 8.097 0.538 RESID 101 (L): N 121.823 121.823 121.215 0.608 RESID 101 (L): C 174.876 174.876 174.445 0.431 RESID 101 (L): CA 53.071 53.071 54.581 -1.510 RESID 101 (L): CB 46.646 46.646 46.247 0.399 RESID 101 (L): H 9.088 9.088 8.621 0.467 RESID 102 (V): N 118.857 118.857 121.778 -2.921 RESID 102 (V): C 174.015 174.015 174.377 -0.362 RESID 102 (V): CA 59.666 59.666 59.930 -0.264 RESID 102 (V): CB 35.406 35.406 33.649 1.757 RESID 102 (V): H 8.291 8.291 8.506 -0.215 RESID 103 (K): N 126.552 126.552 124.758 1.794 RESID 103 (K): C 174.712 174.712 174.596 0.116 RESID 103 (K): CA 54.433 54.433 55.727 -1.294 RESID 103 (K): CB 35.733 35.733 36.622 -0.889 RESID 103 (K): H 9.141 9.141 8.193 0.948 RESID 104 (L): N 129.605 129.605 121.944 7.661 RESID 104 (L): C 175.344 175.344 174.840 0.504 RESID 104 (L): CA 53.492 53.492 54.335 -0.843 RESID 104 (L): CB 45.004 45.004 46.761 -1.757 RESID 104 (L): H 8.921 8.921 7.922 0.999 RESID 105 (E): C 174.715 174.715 175.201 -0.486 RESID 105 (E): CA 54.626 54.626 54.799 -0.173 RESID 105 (E): CB 33.055 33.055 33.576 -0.521 RESID 106 (Q): N 121.991 121.991 118.836 3.155 RESID 106 (Q): C 175.002 175.002 174.336 0.666 RESID 106 (Q): CA 54.679 54.679 55.050 -0.371 RESID 106 (Q): CB 30.252 30.252 31.979 -1.727 RESID 106 (Q): H 8.532 8.532 8.299 0.233 RESID 107 (D): N 123.884 123.884 119.723 4.161 RESID 107 (D): C 176.352 176.352 176.202 0.150 RESID 107 (D): CA 54.108 54.108 53.263 0.845 RESID 107 (D): CB 41.448 41.448 41.563 -0.115 RESID 107 (D): H 8.414 8.414 8.477 -0.063 RESID 108 (G): N 110.294 110.294 108.382 1.912 RESID 108 (G): C 174.111 174.111 174.580 -0.469 RESID 108 (G): CA 44.992 44.992 44.677 0.315 RESID 108 (G): H 8.226 8.226 7.902 0.324 RESID 109 (K): N 121.045 121.045 121.268 -0.223 RESID 109 (K): C 176.988 176.988 175.850 1.138 RESID 109 (K): CA 56.243 56.243 55.787 0.456 RESID 109 (K): CB 31.957 31.957 30.910 1.047 RESID 109 (K): H 8.130 8.130 8.357 -0.227 RESID 110 (G): N 109.975 109.975 110.666 -0.691 RESID 110 (G): C 173.856 173.856 172.387 1.469 RESID 110 (G): CA 44.969 44.969 44.810 0.159 RESID 110 (G): H 8.313 8.313 7.973 0.340 RESID 111 (F): N 119.873 119.873 121.423 -1.550 RESID 111 (F): C 175.195 175.195 175.552 -0.357 RESID 111 (F): CA 57.334 57.334 58.080 -0.746 RESID 111 (F): CB 39.311 39.311 39.120 0.191 RESID 111 (F): H 7.848 7.848 8.302 -0.454 RESID 112 (K): N 122.900 122.900 124.555 -1.655 RESID 112 (K): C 175.898 175.898 176.431 -0.533 RESID 112 (K): CA 55.928 55.928 55.972 -0.044 RESID 112 (K): CB 32.741 32.741 33.635 -0.894 RESID 112 (K): H 8.073 8.073 8.414 -0.341 RESID 113 (R): N 123.302 123.302 122.508 0.794 RESID 113 (R): C 175.762 175.762 175.279 0.483 RESID 113 (R): CA 55.877 55.877 56.395 -0.518 RESID 113 (R): CB 30.678 30.678 31.328 -0.650 RESID 113 (R): H 8.277 8.277 8.613 -0.336 RESID 114 (D): N 122.193 122.193 119.046 3.147 RESID 114 (D): C 175.875 175.875 176.213 -0.338 RESID 114 (D): CA 54.219 54.219 53.679 0.540 RESID 114 (D): CB 41.279 41.279 41.249 0.030 RESID 114 (D): H 8.300 8.300 8.136 0.164 RESID 115 (S): N 114.844 114.844 121.629 -6.785 RESID 115 (S): C 173.567 173.567 175.049 -1.482 RESID 115 (S): CA 57.538 57.538 59.490 -1.952 RESID 115 (S): CB 64.306 64.306 64.032 0.274 RESID 115 (S): H 8.071 8.071 8.939 -0.868 RESID 116 (D): N 122.371 122.371 121.336 1.035 RESID 116 (D): C 175.096 175.096 174.325 0.771 RESID 116 (D): CA 53.960 53.960 53.789 0.171 RESID 116 (D): CB 42.394 42.394 41.921 0.473 RESID 116 (D): H 8.400 8.400 7.964 0.436 RESID 117 (V): N 120.462 120.462 121.152 -0.690 RESID 117 (V): C 175.349 175.349 175.495 -0.146 RESID 117 (V): CA 60.785 60.785 60.160 0.625 RESID 117 (V): CB 33.507 33.507 33.554 -0.047 RESID 117 (V): H 8.014 8.014 7.866 0.148 RESID 118 (G): N 112.807 112.807 114.347 -1.540 RESID 118 (G): C 172.079 172.079 171.884 0.195 RESID 118 (G): CA 43.255 43.255 45.200 -1.945 RESID 118 (G): H 8.871 8.871 8.125 0.746 RESID 119 (Y): N 117.704 117.704 120.796 -3.092 RESID 119 (Y): C 175.024 175.024 174.704 0.320 RESID 119 (Y): CA 55.968 55.968 58.561 -2.593 RESID 119 (Y): CB 41.089 41.089 40.483 0.606 RESID 119 (Y): H 8.406 8.406 8.025 0.381 RESID 120 (A): N 122.050 122.050 127.562 -5.512 RESID 120 (A): C 175.218 175.218 175.694 -0.476 RESID 120 (A): CA 49.661 49.661 50.431 -0.770 RESID 120 (A): CB 23.187 23.187 20.760 2.427 RESID 120 (A): H 8.605 8.605 7.789 0.816 RESID 121 (A): N 119.839 119.839 125.495 -5.656 RESID 121 (A): C 175.881 175.881 175.686 0.195 RESID 121 (A): CA 50.340 50.340 51.891 -1.551 RESID 121 (A): CB 22.465 22.465 21.936 0.529 RESID 121 (A): H 8.476 8.476 8.010 0.466 RESID 122 (G): N 107.807 107.807 108.817 -1.010 RESID 122 (G): C 171.191 171.191 172.159 -0.968 RESID 122 (G): CA 46.065 46.065 45.441 0.624 RESID 122 (G): H 8.931 8.931 8.272 0.659 RESID 123 (L): N 118.400 118.400 119.237 -0.837 RESID 123 (L): C 174.684 174.684 175.404 -0.720 RESID 123 (L): CA 53.227 53.227 53.846 -0.619 RESID 123 (L): CB 48.385 48.385 46.595 1.790 RESID 123 (L): H 8.351 8.351 8.008 0.343 RESID 124 (Q): N 113.455 113.455 117.207 -3.752 RESID 124 (Q): C 173.895 173.895 173.820 0.075 RESID 124 (Q): CA 54.004 54.004 55.615 -1.611 RESID 124 (Q): CB 28.135 28.135 34.553 -6.418 RESID 124 (Q): H 8.159 8.159 8.158 0.001 RESID 125 (A): N 118.711 118.711 123.104 -4.393 RESID 125 (A): C 174.962 174.962 174.306 0.656 RESID 125 (A): CA 50.796 50.796 52.346 -1.550 RESID 125 (A): CB 22.006 22.006 21.489 0.517 RESID 125 (A): H 8.638 8.638 9.025 -0.387 RESID 126 (G): N 103.783 103.783 106.749 -2.966 RESID 126 (G): C 170.390 170.390 171.555 -1.165 RESID 126 (G): CA 46.410 46.410 45.681 0.729 RESID 126 (G): H 7.103 7.103 6.495 0.608 RESID 127 (I): N 118.306 118.306 116.108 2.198 RESID 127 (I): C 172.353 172.353 173.848 -1.495 RESID 127 (I): CA 58.593 58.593 61.049 -2.456 RESID 127 (I): CB 42.164 42.164 41.254 0.910 RESID 127 (I): H 8.564 8.564 8.401 0.163 RESID 128 (L): N 129.339 129.339 128.103 1.236 RESID 128 (L): C 173.613 173.613 175.908 -2.295 RESID 128 (L): CA 53.528 53.528 53.890 -0.362 RESID 128 (L): CB 46.804 46.804 43.883 2.921 RESID 128 (L): H 9.236 9.236 8.110 1.127 RESID 129 (Q): N 126.801 126.801 124.552 2.249 RESID 129 (Q): C 175.093 175.093 174.890 0.203 RESID 129 (Q): CA 53.194 53.194 53.224 -0.030 RESID 129 (Q): CB 30.947 30.947 31.810 -0.863 RESID 129 (Q): H 9.352 9.352 9.099 0.253 RESID 130 (E): N 126.822 126.822 125.250 1.572 RESID 130 (E): C 176.651 176.651 175.503 1.148 RESID 130 (E): CA 56.181 56.181 56.967 -0.786 RESID 130 (E): CB 27.761 27.761 30.467 -2.706 RESID 130 (E): H 8.518 8.518 8.975 -0.457 RESID 131 (L): N 126.031 126.031 127.271 -1.240 RESID 131 (L): C 176.044 176.044 176.323 -0.279 RESID 131 (L): CA 55.175 55.175 55.592 -0.417 RESID 131 (L): CB 43.855 43.855 44.018 -0.163 RESID 131 (L): H 8.708 8.708 8.363 0.345 RESID 132 (S): N 113.049 113.049 111.734 1.315 RESID 132 (S): C 174.092 174.092 173.120 0.972 RESID 132 (S): CA 55.993 55.993 57.570 -1.577 RESID 132 (S): CB 64.945 64.945 63.831 1.113 RESID 132 (S): H 8.282 8.282 7.903 0.379 RESID 133 (K): C 176.346 176.346 175.321 1.025 RESID 133 (K): CA 58.497 58.497 56.559 1.938 RESID 133 (K): CB 31.009 31.009 31.239 -0.230 RESID 134 (N): N 110.795 110.795 114.406 -3.611 RESID 134 (N): C 173.897 173.897 172.828 1.069 RESID 134 (N): CA 53.578 53.578 53.886 -0.308 RESID 134 (N): CB 40.830 40.830 40.594 0.236 RESID 134 (N): H 7.761 7.761 7.959 -0.198 RESID 135 (A): N 122.181 122.181 120.868 1.313 RESID 135 (A): C 176.250 176.250 175.441 0.809 RESID 135 (A): CA 51.157 51.157 50.367 0.790 RESID 135 (A): CB 22.133 22.133 20.783 1.350 RESID 135 (A): H 7.562 7.562 7.635 -0.073 RESID 136 (S): N 114.617 114.617 113.405 1.212 RESID 136 (S): C 172.507 172.507 172.534 -0.027 RESID 136 (S): CA 56.164 56.164 58.151 -1.987 RESID 136 (S): CB 66.255 66.255 67.158 -0.903 RESID 136 (S): H 8.717 8.717 7.485 1.232 RESID 137 (I): N 114.495 114.495 121.065 -6.570 RESID 137 (I): C 173.136 173.136 173.111 0.025 RESID 137 (I): CA 58.420 58.420 59.763 -1.343 RESID 137 (I): CB 42.700 42.700 41.583 1.117 RESID 137 (I): H 8.592 8.592 8.996 -0.404 RESID 138 (E): N 122.016 122.016 127.679 -5.663 RESID 138 (E): C 173.792 173.792 174.788 -0.996 RESID 138 (E): CA 53.537 53.537 53.214 0.323 RESID 138 (E): CB 35.118 35.118 34.635 0.483 RESID 138 (E): H 8.902 8.902 9.129 -0.227 RESID 139 (G): N 107.847 107.847 106.889 0.958 RESID 139 (G): C 171.817 171.817 172.139 -0.322 RESID 139 (G): CA 44.070 44.070 45.403 -1.333 RESID 139 (G): H 8.485 8.485 7.968 0.517 RESID 140 (G): N 108.290 108.290 107.822 0.468 RESID 140 (G): C 169.172 169.172 172.313 -3.141 RESID 140 (G): CA 45.714 45.714 46.056 -0.342 RESID 140 (G): H 7.841 7.841 7.828 0.013 RESID 141 (Y): N 119.674 119.674 119.207 0.467 RESID 141 (Y): C 173.643 173.643 174.280 -0.637 RESID 141 (Y): CA 55.179 55.179 56.764 -1.585 RESID 141 (Y): CB 43.144 43.144 43.922 -0.778 RESID 141 (Y): H 8.726 8.726 9.322 -0.596 RESID 142 (R): N 125.021 125.021 115.748 9.273 RESID 142 (R): C 173.533 173.533 174.018 -0.485 RESID 142 (R): CA 53.813 53.813 55.413 -1.600 RESID 142 (R): CB 33.239 33.239 33.082 0.157 RESID 142 (R): H 8.502 8.502 8.830 -0.328 RESID 143 (Y): N 128.805 128.805 119.436 9.369 RESID 143 (Y): C 173.475 173.475 175.533 -2.058 RESID 143 (Y): CA 56.428 56.428 56.452 -0.023 RESID 143 (Y): CB 41.642 41.642 41.068 0.574 RESID 143 (Y): H 8.978 8.978 9.031 -0.053 RESID 144 (L): N 125.513 125.513 121.885 3.628 RESID 144 (L): C 175.370 175.370 175.306 0.064 RESID 144 (L): CA 52.893 52.893 54.057 -1.164 RESID 144 (L): CB 45.924 45.924 45.621 0.303 RESID 144 (L): H 8.117 8.117 8.885 -0.768 RESID 145 (R): N 122.193 122.193 122.002 0.191 RESID 145 (R): C 175.452 175.452 173.936 1.516 RESID 145 (R): CA 54.077 54.077 55.623 -1.546 RESID 145 (R): CB 31.377 31.377 34.773 -3.397 RESID 145 (R): H 8.810 8.810 8.266 0.544 RESID 146 (T): C 172.708 172.708 173.580 -0.872 RESID 146 (T): CA 59.117 59.117 60.883 -1.766 RESID 146 (T): CB 70.345 70.345 69.942 0.403 RESID 147 (N): N 120.236 120.236 127.065 -6.829 RESID 147 (N): C 175.341 175.341 173.719 1.622 RESID 147 (N): CA 51.880 51.880 53.361 -1.482 RESID 147 (N): CB 38.462 38.462 40.815 -2.353 RESID 147 (N): H 8.259 8.259 8.590 -0.331 RESID 148 (A): N 124.724 124.724 127.340 -2.616 RESID 148 (A): C 176.378 176.378 176.399 -0.021 RESID 148 (A): CA 52.179 52.179 52.090 0.089 RESID 148 (A): CB 18.626 18.626 18.893 -0.268 RESID 148 (A): H 8.256 8.256 8.266 -0.010 RESID 149 (S): N 115.670 115.670 114.568 1.102 RESID 149 (S): C 174.123 174.123 174.337 -0.214 RESID 149 (S): CA 57.281 57.281 58.284 -1.003 RESID 149 (S): CB 64.685 64.685 63.882 0.803 RESID 149 (S): H 8.372 8.372 7.789 0.583 RESID 150 (T): N 115.292 115.292 116.390 -1.098 RESID 150 (T): C 173.858 173.858 173.450 0.408 RESID 150 (T): CA 61.189 61.189 62.349 -1.160 RESID 150 (T): CB 69.105 69.105 69.189 -0.084 RESID 150 (T): H 8.228 8.228 8.284 -0.056 RESID 151 (E): N 123.244 123.244 125.444 -2.200 RESID 151 (E): C 176.121 176.121 176.281 -0.160 RESID 151 (E): CA 56.002 56.002 56.580 -0.578 RESID 151 (E): CB 29.931 29.931 31.103 -1.172 RESID 151 (E): H 8.186 8.186 8.582 -0.396 RESID 152 (M): N 121.600 121.600 121.953 -0.353 RESID 152 (M): C 175.810 175.810 176.014 -0.204 RESID 152 (M): CA 55.254 55.254 56.145 -0.891 RESID 152 (M): CB 33.247 33.247 33.579 -0.332 RESID 152 (M): H 8.248 8.248 8.423 -0.175 RESID 153 (T): N 117.486 117.486 115.470 2.016 RESID 153 (T): C 172.907 172.907 173.534 -0.627 RESID 153 (T): CA 59.365 59.365 59.242 0.123 RESID 153 (T): CB 69.366 69.366 69.134 0.232 RESID 153 (T): H 8.113 8.113 7.895 0.218 RESID 156 (G): C 174.620 174.620 173.234 1.386 RESID 156 (G): CA 45.280 45.280 44.932 0.348 RESID 157 (G): N 109.059 109.059 110.265 -1.206 RESID 157 (G): C 173.801 173.801 174.580 -0.779 RESID 157 (G): CA 44.929 44.929 46.176 -1.247 RESID 157 (G): H 8.175 8.175 8.161 0.014 RESID 158 (N): N 118.630 118.630 117.114 1.516 RESID 158 (N): C 175.025 175.025 174.257 0.768 RESID 158 (N): CA 52.791 52.791 54.186 -1.395 RESID 158 (N): CB 38.532 38.532 38.496 0.036 RESID 158 (N): H 8.114 8.114 8.374 -0.260 RESID 159 (K): N 121.755 121.755 119.649 2.106 RESID 159 (K): C 176.361 176.361 175.020 1.341 RESID 159 (K): CA 56.472 56.472 55.988 0.484 RESID 159 (K): CB 32.403 32.403 34.025 -1.622 RESID 159 (K): H 8.169 8.169 7.821 0.348 RESID 160 (L): N 123.084 123.084 124.340 -1.256 RESID 160 (L): C 177.408 177.408 177.066 0.342 RESID 160 (L): CA 55.162 55.162 54.544 0.618 RESID 160 (L): CB 42.690 42.690 42.713 -0.023 RESID 160 (L): H 8.173 8.173 8.578 -0.405 RESID 161 (G): N 109.180 109.180 110.432 -1.252 RESID 161 (G): C 173.574 173.574 174.294 -0.720 RESID 161 (G): CA 44.877 44.877 44.429 0.448 RESID 161 (G): H 8.117 8.117 8.502 -0.385 RESID 162 (S): N 115.719 115.719 118.773 -3.054 RESID 162 (S): C 173.715 173.715 174.625 -0.910 RESID 162 (S): CA 57.965 57.965 58.105 -0.140 RESID 162 (S): CB 63.856 63.856 63.929 -0.073 RESID 162 (S): H 8.064 8.064 8.431 -0.367 RESID 163 (L): N 123.433 123.433 123.002 0.431 RESID 163 (L): C 175.609 175.609 175.937 -0.328 RESID 163 (L): CA 54.385 54.385 56.050 -1.665 RESID 163 (L): CB 43.046 43.046 41.610 1.436 RESID 163 (L): H 8.282 8.282 8.342 -0.060 RESID 164 (D): N 122.223 122.223 125.358 -3.135 RESID 164 (D): C 175.122 175.122 176.093 -0.971 RESID 164 (D): CA 53.400 53.400 53.133 0.267 RESID 164 (D): CB 41.200 41.200 43.103 -1.903 RESID 164 (D): H 8.356 8.356 8.306 0.050 RESID 167 (S): C 172.472 172.472 172.732 -0.260 RESID 167 (S): CA 56.760 56.760 58.116 -1.356 RESID 168 (S): N 115.939 115.939 117.660 -1.721 RESID 168 (S): C 173.318 173.318 172.738 0.580 RESID 168 (S): CA 56.763 56.763 57.683 -0.920 RESID 168 (S): CB 65.286 65.286 65.568 -0.282 RESID 168 (S): H 8.678 8.678 8.616 0.062 RESID 169 (S): C 172.500 172.500 173.202 -0.702 RESID 169 (S): CA 56.569 56.569 56.889 -0.320 RESID 169 (S): CB 65.738 65.738 64.059 1.679 RESID 170 (Q): N 122.951 122.951 122.134 0.817 RESID 170 (Q): C 174.697 174.697 173.660 1.037 RESID 170 (Q): CA 54.038 54.038 54.315 -0.277 RESID 170 (Q): CB 32.383 32.383 32.062 0.321 RESID 170 (Q): H 8.745 8.745 8.218 0.527 RESID 171 (F): N 125.628 125.628 116.912 8.716 RESID 171 (F): C 174.628 174.628 174.186 0.442 RESID 171 (F): CA 56.200 56.200 55.068 1.132 RESID 171 (F): CB 41.552 41.552 39.965 1.587 RESID 171 (F): H 7.771 7.771 8.008 -0.237 RESID 172 (Y): N 121.558 121.558 120.956 0.602 RESID 172 (Y): C 171.727 171.727 173.397 -1.670 RESID 172 (Y): CA 56.046 56.046 54.690 1.356 RESID 172 (Y): CB 42.439 42.439 41.298 1.141 RESID 172 (Y): H 8.696 8.696 9.140 -0.444 RESID 173 (L): N 119.230 119.230 118.253 0.977 RESID 173 (L): C 176.352 176.352 175.539 0.813 RESID 173 (L): CA 52.743 52.743 55.390 -2.647 RESID 173 (L): CB 46.537 46.537 47.009 -0.472 RESID 173 (L): H 8.971 8.971 9.004 -0.033 RESID 174 (G): N 107.248 107.248 107.912 -0.664 RESID 174 (G): C 170.680 170.680 171.962 -1.282 RESID 174 (G): CA 44.920 44.920 45.697 -0.777 RESID 174 (G): H 9.085 9.085 9.203 -0.118 RESID 175 (A): N 121.461 121.461 120.533 0.928 RESID 175 (A): C 174.546 174.546 175.445 -0.899 RESID 175 (A): CA 50.312 50.312 50.074 0.238 RESID 175 (A): CB 21.643 21.643 22.514 -0.871 RESID 175 (A): H 8.575 8.575 8.053 0.522 RESID 176 (N): N 117.370 117.370 116.536 0.834 RESID 176 (N): C 173.370 173.370 173.155 0.215 RESID 176 (N): CA 51.599 51.599 53.790 -2.191 RESID 176 (N): CB 41.957 41.957 42.013 -0.056 RESID 176 (N): H 8.762 8.762 8.342 0.420 RESID 177 (Y): N 122.724 122.724 123.523 -0.799 RESID 177 (Y): C 173.924 173.924 176.163 -2.239 RESID 177 (Y): CA 56.438 56.438 56.175 0.263 RESID 177 (Y): CB 42.401 42.401 39.589 2.812 RESID 177 (Y): H 9.570 9.570 9.378 0.192 RESID 178 (K): N 127.067 127.067 123.458 3.609 RESID 178 (K): C 174.336 174.336 175.247 -0.911 RESID 178 (K): CA 54.243 54.243 55.326 -1.083 RESID 178 (K): CB 33.951 33.951 33.214 0.737 RESID 178 (K): H 8.284 8.284 8.335 -0.051 N HA C CA CB H RESID 4 (N): 1.874 ----- 0.442 -1.394 -0.278 0.146 RESID 5 (F): -5.577 ----- -1.634 -1.267 -0.534 0.841 RESID 6 (V): -5.909 ----- -1.127 -2.566 0.960 0.140 RESID 7 (G): -4.405 ----- -1.333 0.752 ----- -0.234 RESID 8 (L): 0.842 ----- 0.167 -1.693 0.749 0.518 RESID 9 (T): 1.319 ----- 0.148 -2.149 -1.002 0.598 RESID 10 (W): -4.533 ----- 0.192 -0.383 -1.422 0.469 RESID 11 (G): -0.997 ----- -0.929 0.490 ----- -1.558 RESID 12 (E): -2.045 ----- 0.312 -0.842 -0.748 0.395 RESID 13 (T): 5.671 ----- 0.906 -0.386 -0.218 0.584 RESID 14 (S): 0.572 ----- 1.008 -0.286 0.244 0.646 RESID 15 (N): 5.702 ----- 0.252 -1.004 -0.529 0.709 RESID 16 (N): -1.023 ----- 1.237 -0.734 0.082 -0.203 RESID 21 (K): ----- ----- -0.491 0.539 ----- ----- RESID 22 (S): -1.410 ----- -0.520 0.402 -0.209 -0.388 RESID 23 (L): -0.817 ----- 0.460 -0.282 -0.107 -0.640 RESID 24 (N): 1.326 ----- 0.974 -0.371 -0.105 -0.195 RESID 25 (R): -0.410 ----- 0.941 0.675 -1.561 -0.245 RESID 26 (N): 0.159 ----- -0.448 -0.173 -1.031 -0.092 RESID 27 (L): -1.180 ----- 0.962 0.641 0.637 -0.547 RESID 28 (N): -3.270 ----- 0.163 0.456 0.358 -0.198 RESID 29 (S): -2.324 ----- -1.311 -0.242 -0.048 -0.491 RESID 30 (P): ----- ----- 0.717 -0.693 -0.524 ----- RESID 31 (N): 1.609 ----- 1.785 0.447 -1.477 0.403 RESID 32 (L): 3.059 ----- 1.172 0.031 -0.203 -0.469 RESID 33 (D): 0.480 ----- -1.072 -0.660 -1.496 -0.038 RESID 34 (K): 2.488 ----- 0.947 -0.716 -1.857 -0.049 RESID 35 (V): 2.755 ----- -1.024 0.972 1.169 0.133 RESID 36 (I): 4.790 ----- -1.284 -2.367 -0.010 -0.144 RESID 37 (D): 8.482 ----- 0.533 -0.994 1.031 -0.086 RESID 38 (N): 2.686 ----- 1.251 0.064 -0.854 0.186 RESID 39 (T): 3.513 ----- 2.278 0.135 -1.873 0.982 RESID 40 (G): 5.256 ----- -0.286 0.268 ----- 0.688 RESID 41 (T): 5.880 ----- -0.312 0.134 1.248 -0.047 RESID 42 (W): 3.889 ----- 0.259 0.325 0.225 0.276 RESID 43 (G): 3.075 ----- 0.057 -1.265 ----- 0.081 RESID 44 (I): -1.316 ----- -1.212 -1.773 0.045 0.974 RESID 45 (R): -1.115 ----- 0.346 -1.681 -0.519 -0.408 RESID 46 (A): -8.992 ----- 0.479 -1.534 -0.010 0.091 RESID 47 (G): -2.962 ----- -0.903 -0.355 ----- -1.511 RESID 48 (Q): -1.652 ----- -0.167 -0.917 -0.078 0.155 RESID 49 (Q): -0.434 ----- -1.377 -1.120 -1.370 0.227 RESID 50 (F): 6.183 ----- -0.153 -1.675 -3.008 -0.349 RESID 51 (E): 0.651 ----- 2.135 1.662 -0.848 0.677 RESID 52 (Q): -8.396 ----- 1.152 0.748 -0.715 -0.478 RESID 53 (G): 3.966 ----- -2.907 -0.758 ----- -0.823 RESID 54 (R): -7.402 ----- -1.204 -1.594 -3.271 -1.046 RESID 55 (Y): -9.357 ----- 1.075 0.140 -1.623 -0.880 RESID 56 (Y): -3.343 ----- 0.923 -1.049 -1.314 0.213 RESID 57 (A): -0.372 ----- -0.558 -1.050 -0.103 0.947 RESID 58 (T): 4.721 ----- -0.171 1.634 1.025 0.332 RESID 59 (Y): 1.539 ----- -1.623 -1.418 2.894 0.770 RESID 60 (E): 1.850 ----- -1.513 -1.532 0.179 -0.478 RESID 61 (N): 2.202 ----- 0.168 -0.703 ----- -0.080 RESID 62 (I): ----- ----- -0.130 0.462 1.001 ----- RESID 63 (S): -2.846 ----- -1.126 -0.755 0.648 -0.351 RESID 64 (D): -2.052 ----- 0.342 -1.556 0.516 -0.085 RESID 65 (T): 3.153 ----- 1.559 -0.721 0.545 0.388 RESID 66 (S): -1.479 ----- ----- -0.747 -0.007 0.140 RESID 67 (S): ----- ----- -0.172 0.534 ----- ----- RESID 68 (G): -0.969 ----- -0.266 0.497 ----- -0.021 RESID 69 (N): -1.728 ----- -0.255 0.155 -1.233 -0.450 RESID 73 (Q): ----- ----- -0.543 -1.405 ----- ----- RESID 74 (Q): 4.647 ----- -0.071 -2.670 0.786 0.495 RESID 75 (N): -4.223 ----- 0.383 -2.493 -1.120 -0.054 RESID 76 (L): -1.691 ----- -0.129 0.492 0.920 -0.054 RESID 77 (L): -1.813 ----- 0.398 -0.885 -1.460 1.403 RESID 78 (G): -3.477 ----- -1.698 -0.038 ----- 0.707 RESID 79 (S): -5.444 ----- -1.897 0.207 1.144 0.109 RESID 80 (Y): 0.881 ----- -0.071 0.855 2.700 -0.577 RESID 81 (D): -1.722 ----- -0.510 -0.298 -0.304 -0.683 RESID 82 (A): -0.771 ----- 0.609 -1.143 1.089 0.711 RESID 83 (F): -6.475 ----- 1.759 -3.306 1.046 -1.066 RESID 84 (L): 1.518 ----- -1.056 -0.832 -0.397 1.002 RESID 85 (P): ----- ----- -0.452 -0.928 0.096 ----- RESID 86 (I): -5.616 ----- 1.096 -1.206 -0.385 0.192 RESID 87 (G): -4.975 ----- 0.461 0.349 ----- -0.128 RESID 88 (D): -1.066 ----- -0.159 0.028 0.194 0.173 RESID 89 (N): 1.156 ----- 0.902 -0.514 0.459 -0.269 RESID 90 (N): 2.528 ----- -1.561 0.695 -2.211 0.330 RESID 91 (T): 2.599 ----- -0.341 -0.930 -0.661 -0.437 RESID 92 (K): 0.860 ----- -0.668 -0.948 0.779 0.650 RESID 93 (L): -5.520 ----- 0.590 -1.015 1.359 0.563 RESID 94 (F): -3.921 ----- -1.931 0.524 1.673 0.666 RESID 95 (G): -0.975 ----- -0.913 -1.051 ----- 0.043 RESID 96 (G): -0.222 ----- -0.006 1.198 ----- 0.030 RESID 97 (A): -3.383 ----- 2.111 -0.515 1.163 0.563 RESID 98 (T): 8.346 ----- -1.061 1.136 1.009 0.408 RESID 99 (L): 1.764 ----- -0.084 -1.683 0.744 -0.213 RESID 100 (G): -4.701 ----- -2.135 1.234 ----- 0.538 RESID 101 (L): 0.608 ----- 0.431 -1.510 0.399 0.467 RESID 102 (V): -2.921 ----- -0.362 -0.264 1.757 -0.215 RESID 103 (K): 1.794 ----- 0.116 -1.294 -0.889 0.948 RESID 104 (L): 7.661 ----- 0.504 -0.843 -1.757 0.999 RESID 105 (E): ----- ----- -0.486 -0.173 -0.521 ----- RESID 106 (Q): 3.155 ----- 0.666 -0.371 -1.727 0.233 RESID 107 (D): 4.161 ----- 0.150 0.845 -0.115 -0.063 RESID 108 (G): 1.912 ----- -0.469 0.315 ----- 0.324 RESID 109 (K): -0.223 ----- 1.138 0.456 1.047 -0.227 RESID 110 (G): -0.691 ----- 1.469 0.159 ----- 0.340 RESID 111 (F): -1.550 ----- -0.357 -0.746 0.191 -0.454 RESID 112 (K): -1.655 ----- -0.533 -0.044 -0.894 -0.341 RESID 113 (R): 0.794 ----- 0.483 -0.518 -0.650 -0.336 RESID 114 (D): 3.147 ----- -0.338 0.540 0.030 0.164 RESID 115 (S): -6.785 ----- -1.482 -1.952 0.274 -0.868 RESID 116 (D): 1.035 ----- 0.771 0.171 0.473 0.436 RESID 117 (V): -0.690 ----- -0.146 0.625 -0.047 0.148 RESID 118 (G): -1.540 ----- 0.195 -1.945 ----- 0.746 RESID 119 (Y): -3.092 ----- 0.320 -2.593 0.606 0.381 RESID 120 (A): -5.512 ----- -0.476 -0.770 2.427 0.816 RESID 121 (A): -5.656 ----- 0.195 -1.551 0.529 0.466 RESID 122 (G): -1.010 ----- -0.968 0.624 ----- 0.659 RESID 123 (L): -0.837 ----- -0.720 -0.619 1.790 0.343 RESID 124 (Q): -3.752 ----- 0.075 -1.611 -6.418 0.001 RESID 125 (A): -4.393 ----- 0.656 -1.550 0.517 -0.387 RESID 126 (G): -2.966 ----- -1.165 0.729 ----- 0.608 RESID 127 (I): 2.198 ----- -1.495 -2.456 0.910 0.163 RESID 128 (L): 1.236 ----- -2.295 -0.362 2.921 1.127 RESID 129 (Q): 2.249 ----- 0.203 -0.030 -0.863 0.253 RESID 130 (E): 1.572 ----- 1.148 -0.786 -2.706 -0.457 RESID 131 (L): -1.240 ----- -0.279 -0.417 -0.163 0.345 RESID 132 (S): 1.315 ----- 0.972 -1.577 1.113 0.379 RESID 133 (K): ----- ----- 1.025 1.938 -0.230 ----- RESID 134 (N): -3.611 ----- 1.069 -0.308 0.236 -0.198 RESID 135 (A): 1.313 ----- 0.809 0.790 1.350 -0.073 RESID 136 (S): 1.212 ----- -0.027 -1.987 -0.903 1.232 RESID 137 (I): -6.570 ----- 0.025 -1.343 1.117 -0.404 RESID 138 (E): -5.663 ----- -0.996 0.323 0.483 -0.227 RESID 139 (G): 0.958 ----- -0.322 -1.333 ----- 0.517 RESID 140 (G): 0.468 ----- -3.141 -0.342 ----- 0.013 RESID 141 (Y): 0.467 ----- -0.637 -1.585 -0.778 -0.596 RESID 142 (R): 9.273 ----- -0.485 -1.600 0.157 -0.328 RESID 143 (Y): 9.369 ----- -2.058 -0.023 0.574 -0.053 RESID 144 (L): 3.628 ----- 0.064 -1.164 0.303 -0.768 RESID 145 (R): 0.191 ----- 1.516 -1.546 -3.397 0.544 RESID 146 (T): ----- ----- -0.872 -1.766 0.403 ----- RESID 147 (N): -6.829 ----- 1.622 -1.482 -2.353 -0.331 RESID 148 (A): -2.616 ----- -0.021 0.089 -0.268 -0.010 RESID 149 (S): 1.102 ----- -0.214 -1.003 0.803 0.583 RESID 150 (T): -1.098 ----- 0.408 -1.160 -0.084 -0.056 RESID 151 (E): -2.200 ----- -0.160 -0.578 -1.172 -0.396 RESID 152 (M): -0.353 ----- -0.204 -0.891 -0.332 -0.175 RESID 153 (T): 2.016 ----- -0.627 0.123 0.232 0.218 RESID 156 (G): ----- ----- 1.386 0.348 ----- ----- RESID 157 (G): -1.206 ----- -0.779 -1.247 ----- 0.014 RESID 158 (N): 1.516 ----- 0.768 -1.395 0.036 -0.260 RESID 159 (K): 2.106 ----- 1.341 0.484 -1.622 0.348 RESID 160 (L): -1.256 ----- 0.342 0.618 -0.023 -0.405 RESID 161 (G): -1.252 ----- -0.720 0.448 ----- -0.385 RESID 162 (S): -3.054 ----- -0.910 -0.140 -0.073 -0.367 RESID 163 (L): 0.431 ----- -0.328 -1.665 1.436 -0.060 RESID 164 (D): -3.135 ----- -0.971 0.267 -1.903 0.050 RESID 167 (S): ----- ----- -0.260 -1.356 ----- ----- RESID 168 (S): -1.721 ----- 0.580 -0.920 -0.282 0.062 RESID 169 (S): ----- ----- -0.702 -0.320 1.679 ----- RESID 170 (Q): 0.817 ----- 1.037 -0.277 0.321 0.527 RESID 171 (F): 8.716 ----- 0.442 1.132 1.587 -0.237 RESID 172 (Y): 0.602 ----- -1.670 1.356 1.141 -0.444 RESID 173 (L): 0.977 ----- 0.813 -2.647 -0.472 -0.033 RESID 174 (G): -0.664 ----- -1.282 -0.777 ----- -0.118 RESID 175 (A): 0.928 ----- -0.899 0.238 -0.871 0.522 RESID 176 (N): 0.834 ----- 0.215 -2.191 -0.056 0.420 RESID 177 (Y): -0.799 ----- -2.239 0.263 2.812 0.192 RESID 178 (K): 3.609 ----- -0.911 -1.083 0.737 -0.051 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 153 Average Difference: 0.228 +/- 3.624 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 164 Average Difference: 0.098 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 165 Average Difference: 0.531 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 137 Average Difference: 0.085 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 153 Average Difference: -0.076 +/- 0.513 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 120.535 -0.768 RESID 3 (D): C 175.809 175.809 175.118 0.691 RESID 3 (D): CA 53.303 53.303 54.023 -0.720 RESID 3 (D): CB 42.915 42.915 44.802 -1.887 RESID 3 (D): H 8.443 8.443 7.645 0.798 RESID 4 (N): N 123.667 123.667 123.854 -0.187 RESID 4 (N): C 174.736 174.736 174.282 0.454 RESID 4 (N): CA 52.911 52.911 54.545 -1.634 RESID 4 (N): CB 39.160 39.160 39.493 -0.333 RESID 4 (N): H 8.923 8.923 8.808 0.115 RESID 5 (F): N 118.447 118.447 123.628 -5.181 RESID 5 (F): C 172.331 172.331 174.030 -1.699 RESID 5 (F): CA 56.052 56.052 57.485 -1.433 RESID 5 (F): CB 42.863 42.863 43.527 -0.664 RESID 5 (F): H 8.910 8.910 8.166 0.744 RESID 6 (V): N 116.195 116.195 121.913 -5.718 RESID 6 (V): C 174.144 174.144 175.013 -0.869 RESID 6 (V): CA 58.529 58.529 61.882 -3.353 RESID 6 (V): CB 35.818 35.818 35.309 0.509 RESID 6 (V): H 8.903 8.903 8.627 0.276 RESID 7 (G): N 110.150 110.150 113.979 -3.829 RESID 7 (G): C 170.825 170.825 171.974 -1.149 RESID 7 (G): CA 46.218 46.218 45.146 1.072 RESID 7 (G): H 8.670 8.670 8.775 -0.105 RESID 8 (L): N 120.059 120.059 119.388 0.671 RESID 8 (L): C 175.596 175.596 175.079 0.517 RESID 8 (L): CA 52.933 52.933 54.136 -1.203 RESID 8 (L): CB 47.663 47.663 47.080 0.583 RESID 8 (L): H 8.562 8.562 7.968 0.594 RESID 9 (T): N 112.180 112.180 116.389 -4.209 RESID 9 (T): C 172.942 172.942 172.744 0.198 RESID 9 (T): CA 59.539 59.539 61.307 -1.768 RESID 9 (T): CB 70.735 70.735 70.687 0.048 RESID 9 (T): H 9.114 9.114 7.958 1.156 RESID 10 (W): N 121.476 121.476 129.300 -7.824 RESID 10 (W): C 174.622 174.622 175.097 -0.475 RESID 10 (W): CA 56.418 56.418 56.086 0.332 RESID 10 (W): CB 31.877 31.877 33.298 -1.421 RESID 10 (W): H 9.022 9.022 8.547 0.475 RESID 11 (G): N 112.750 112.750 113.670 -0.920 RESID 11 (G): C 171.655 171.655 173.057 -1.402 RESID 11 (G): CA 44.940 44.940 44.239 0.701 RESID 11 (G): H 7.798 7.798 8.073 -0.275 RESID 12 (E): N 117.292 117.292 124.155 -6.863 RESID 12 (E): C 175.810 175.810 175.607 0.203 RESID 12 (E): CA 53.743 53.743 56.637 -2.894 RESID 12 (E): CB 31.361 31.361 30.369 0.992 RESID 12 (E): H 8.223 8.223 9.051 -0.828 RESID 13 (T): N 123.477 123.477 116.785 6.692 RESID 13 (T): C 174.233 174.233 173.324 0.909 RESID 13 (T): CA 61.872 61.872 61.396 0.476 RESID 13 (T): CB 69.374 69.374 71.365 -1.991 RESID 13 (T): H 8.722 8.722 8.174 0.548 RESID 14 (S): N 122.220 122.220 119.568 2.652 RESID 14 (S): C 173.577 173.577 174.170 -0.593 RESID 14 (S): CA 56.934 56.934 58.122 -1.188 RESID 14 (S): CB 64.249 64.249 63.956 0.293 RESID 14 (S): H 9.225 9.225 8.508 0.717 RESID 15 (N): N 125.159 125.159 122.984 2.175 RESID 15 (N): C 174.673 174.673 175.513 -0.840 RESID 15 (N): CA 51.888 51.888 54.266 -2.378 RESID 15 (N): CB 39.777 39.777 38.697 1.079 RESID 15 (N): H 8.745 8.745 8.755 -0.010 RESID 16 (N): N 120.330 120.330 117.566 2.764 RESID 16 (N): C 175.886 175.886 173.968 1.918 RESID 16 (N): CA 52.780 52.780 52.430 0.350 RESID 16 (N): CB 38.595 38.595 39.956 -1.361 RESID 16 (N): H 8.494 8.494 8.122 0.372 RESID 21 (K): C 176.705 176.705 175.496 1.209 RESID 21 (K): CA 56.683 56.683 56.429 0.254 RESID 22 (S): N 115.966 115.966 113.642 2.324 RESID 22 (S): C 174.564 174.564 174.144 0.420 RESID 22 (S): CA 58.149 58.149 57.892 0.257 RESID 22 (S): CB 63.308 63.308 64.755 -1.447 RESID 22 (S): H 8.053 8.053 7.695 0.358 RESID 23 (L): N 123.751 123.751 123.155 0.596 RESID 23 (L): C 176.968 176.968 177.109 -0.141 RESID 23 (L): CA 55.269 55.269 55.247 0.022 RESID 23 (L): CB 42.334 42.334 42.382 -0.048 RESID 23 (L): H 8.006 8.006 8.477 -0.471 RESID 24 (N): N 118.937 118.937 118.910 0.027 RESID 24 (N): C 175.119 175.119 174.851 0.268 RESID 24 (N): CA 52.993 52.993 52.913 0.080 RESID 24 (N): CB 38.255 38.255 38.677 -0.422 RESID 24 (N): H 8.136 8.136 8.208 -0.072 RESID 25 (R): N 121.500 121.500 123.020 -1.520 RESID 25 (R): C 175.849 175.849 174.893 0.956 RESID 25 (R): CA 56.368 56.368 56.007 0.361 RESID 25 (R): CB 30.366 30.366 32.695 -2.329 RESID 25 (R): H 8.097 8.097 8.446 -0.349 RESID 26 (N): N 119.196 119.196 119.712 -0.516 RESID 26 (N): C 175.122 175.122 174.196 0.926 RESID 26 (N): CA 53.061 53.061 52.866 0.195 RESID 26 (N): CB 38.291 38.291 40.628 -2.337 RESID 26 (N): H 8.278 8.278 8.570 -0.292 RESID 27 (L): N 122.352 122.352 123.441 -1.089 RESID 27 (L): C 176.903 176.903 175.902 1.001 RESID 27 (L): CA 55.326 55.326 54.740 0.586 RESID 27 (L): CB 42.186 42.186 41.384 0.802 RESID 27 (L): H 7.992 7.992 8.625 -0.633 RESID 28 (N): N 118.444 118.444 122.368 -3.924 RESID 28 (N): C 174.754 174.754 175.467 -0.713 RESID 28 (N): CA 52.960 52.960 53.663 -0.703 RESID 28 (N): CB 38.419 38.419 39.620 -1.202 RESID 28 (N): H 8.216 8.216 8.976 -0.760 RESID 29 (S): N 116.471 116.471 115.771 0.700 RESID 29 (S): C 172.778 172.778 173.230 -0.452 RESID 29 (S): CA 55.982 55.982 58.230 -2.248 RESID 29 (S): CB 63.179 63.179 63.044 0.135 RESID 29 (S): H 7.833 7.833 8.457 -0.624 RESID 30 (P): C 176.535 176.535 175.944 0.591 RESID 30 (P): CA 63.458 63.458 63.007 0.451 RESID 30 (P): CB 31.672 31.672 32.340 -0.668 RESID 31 (N): N 118.189 118.189 115.977 2.212 RESID 31 (N): C 175.075 175.075 175.101 -0.026 RESID 31 (N): CA 53.051 53.051 52.584 0.467 RESID 31 (N): CB 38.277 38.277 40.368 -2.091 RESID 31 (N): H 8.231 8.231 8.309 -0.078 RESID 32 (L): N 122.838 122.838 122.887 -0.049 RESID 32 (L): C 176.800 176.800 176.578 0.222 RESID 32 (L): CA 55.107 55.107 55.020 0.087 RESID 32 (L): CB 42.291 42.291 41.965 0.326 RESID 32 (L): H 8.011 8.011 8.361 -0.350 RESID 33 (D): N 120.740 120.740 125.652 -4.912 RESID 33 (D): C 175.863 175.863 175.604 0.259 RESID 33 (D): CA 54.331 54.331 54.670 -0.339 RESID 33 (D): CB 40.758 40.758 41.367 -0.609 RESID 33 (D): H 8.151 8.151 8.917 -0.766 RESID 34 (K): N 120.746 120.746 119.563 1.183 RESID 34 (K): C 175.912 175.912 175.818 0.094 RESID 34 (K): CA 55.865 55.865 56.443 -0.578 RESID 34 (K): CB 32.738 32.738 32.529 0.209 RESID 34 (K): H 7.933 7.933 8.237 -0.304 RESID 35 (V): N 121.590 121.590 123.264 -1.674 RESID 35 (V): C 175.691 175.691 174.236 1.455 RESID 35 (V): CA 62.186 62.186 60.559 1.627 RESID 35 (V): CB 32.591 32.591 31.232 1.359 RESID 35 (V): H 7.995 7.995 8.378 -0.383 RESID 36 (I): N 124.025 124.025 121.793 2.232 RESID 36 (I): C 175.266 175.266 175.047 0.219 RESID 36 (I): CA 60.495 60.495 60.427 0.068 RESID 36 (I): CB 38.489 38.489 38.207 0.282 RESID 36 (I): H 8.034 8.034 7.359 0.675 RESID 37 (D): N 125.860 125.860 127.110 -1.250 RESID 37 (D): C 175.014 175.014 174.856 0.158 RESID 37 (D): CA 53.719 53.719 53.583 0.136 RESID 37 (D): CB 41.755 41.755 42.482 -0.727 RESID 37 (D): H 8.190 8.190 8.616 -0.426 RESID 38 (N): N 120.770 120.770 120.331 0.439 RESID 38 (N): C 174.821 174.821 174.487 0.334 RESID 38 (N): CA 53.157 53.157 52.417 0.740 RESID 38 (N): CB 38.663 38.663 40.978 -2.316 RESID 38 (N): H 8.334 8.334 8.441 -0.107 RESID 39 (T): N 115.976 115.976 112.448 3.528 RESID 39 (T): C 175.226 175.226 173.848 1.378 RESID 39 (T): CA 62.215 62.215 61.168 1.047 RESID 39 (T): CB 69.618 69.618 70.434 -0.816 RESID 39 (T): H 8.508 8.508 8.280 0.228 RESID 40 (G): N 115.818 115.818 111.573 4.245 RESID 40 (G): C 172.862 172.862 173.362 -0.500 RESID 40 (G): CA 46.168 46.168 45.970 0.198 RESID 40 (G): H 8.819 8.819 8.568 0.251 RESID 41 (T): N 119.787 119.787 117.926 1.861 RESID 41 (T): C 172.914 172.914 172.453 0.461 RESID 41 (T): CA 61.321 61.321 62.091 -0.770 RESID 41 (T): CB 71.499 71.499 71.485 0.014 RESID 41 (T): H 8.117 8.117 7.451 0.666 RESID 42 (W): N 128.090 128.090 127.721 0.369 RESID 42 (W): C 174.627 174.627 173.750 0.877 RESID 42 (W): CA 55.122 55.122 56.665 -1.543 RESID 42 (W): CB 31.905 31.905 32.441 -0.536 RESID 42 (W): H 8.178 8.178 8.438 -0.260 RESID 43 (G): N 109.883 109.883 111.588 -1.705 RESID 43 (G): C 172.317 172.317 172.054 0.263 RESID 43 (G): CA 44.176 44.176 44.555 -0.379 RESID 43 (G): H 8.892 8.892 7.989 0.903 RESID 44 (I): N 118.005 118.005 119.048 -1.043 RESID 44 (I): C 173.071 173.071 174.351 -1.280 RESID 44 (I): CA 58.606 58.606 60.106 -1.500 RESID 44 (I): CB 42.130 42.130 41.613 0.517 RESID 44 (I): H 8.879 8.879 7.658 1.221 RESID 45 (R): N 120.855 120.855 121.592 -0.737 RESID 45 (R): C 174.942 174.942 174.855 0.087 RESID 45 (R): CA 52.889 52.889 54.334 -1.444 RESID 45 (R): CB 33.952 33.952 34.220 -0.268 RESID 45 (R): H 8.708 8.708 8.972 -0.264 RESID 46 (A): N 119.127 119.127 127.673 -8.546 RESID 46 (A): C 175.693 175.693 175.522 0.171 RESID 46 (A): CA 50.620 50.620 52.113 -1.493 RESID 46 (A): CB 21.782 21.782 21.956 -0.174 RESID 46 (A): H 8.419 8.419 8.416 0.003 RESID 47 (G): N 107.350 107.350 110.435 -3.085 RESID 47 (G): C 171.353 171.353 172.159 -0.806 RESID 47 (G): CA 45.630 45.630 45.883 -0.253 RESID 47 (G): H 7.819 7.819 9.397 -1.578 RESID 48 (Q): N 118.061 118.061 118.708 -0.647 RESID 48 (Q): C 173.671 173.671 174.027 -0.356 RESID 48 (Q): CA 54.365 54.365 55.331 -0.966 RESID 48 (Q): CB 32.912 32.912 33.226 -0.314 RESID 48 (Q): H 8.483 8.483 7.967 0.516 RESID 49 (Q): N 122.691 122.691 122.935 -0.244 RESID 49 (Q): C 173.291 173.291 174.308 -1.017 RESID 49 (Q): CA 54.593 54.593 56.170 -1.577 RESID 49 (Q): CB 30.750 30.750 31.270 -0.520 RESID 49 (Q): H 9.319 9.319 9.197 0.122 RESID 50 (F): N 126.379 126.379 120.958 5.421 RESID 50 (F): C 175.918 175.918 176.389 -0.471 RESID 50 (F): CA 55.013 55.013 56.812 -1.799 RESID 50 (F): CB 39.974 39.974 42.750 -2.776 RESID 50 (F): H 8.781 8.781 9.241 -0.460 RESID 51 (E): N 121.087 121.087 120.619 0.468 RESID 51 (E): C 178.452 178.452 176.836 1.616 RESID 51 (E): CA 60.435 60.435 58.803 1.632 RESID 51 (E): CB 28.686 28.686 29.783 -1.097 RESID 51 (E): H 8.975 8.975 8.805 0.170 RESID 52 (Q): N 111.198 111.198 117.016 -5.818 RESID 52 (Q): C 176.031 176.031 174.730 1.301 RESID 52 (Q): CA 55.836 55.836 55.242 0.594 RESID 52 (Q): CB 28.617 28.617 30.148 -1.531 RESID 52 (Q): H 7.955 7.955 8.383 -0.428 RESID 53 (G): N 110.800 110.800 107.189 3.611 RESID 53 (G): C 169.076 169.076 172.184 -3.108 RESID 53 (G): CA 45.303 45.303 46.112 -0.809 RESID 53 (G): H 6.696 6.696 7.490 -0.794 RESID 54 (R): N 111.857 111.857 119.784 -7.927 RESID 54 (R): C 172.397 172.397 173.825 -1.428 RESID 54 (R): CA 54.227 54.227 56.038 -1.811 RESID 54 (R): CB 31.755 31.755 34.266 -2.511 RESID 54 (R): H 8.216 8.216 8.606 -0.390 RESID 55 (Y): N 116.379 116.379 124.536 -8.157 RESID 55 (Y): C 175.461 175.461 175.924 -0.463 RESID 55 (Y): CA 55.296 55.296 55.649 -0.353 RESID 55 (Y): CB 41.539 41.539 41.659 -0.120 RESID 55 (Y): H 8.477 8.477 9.368 -0.891 RESID 56 (Y): N 114.651 114.651 113.979 0.672 RESID 56 (Y): C 173.431 173.431 173.032 0.399 RESID 56 (Y): CA 55.886 55.886 57.307 -1.421 RESID 56 (Y): CB 37.595 37.595 38.792 -1.197 RESID 56 (Y): H 8.221 8.221 8.509 -0.288 RESID 57 (A): N 125.460 125.460 126.093 -0.633 RESID 57 (A): C 175.737 175.737 176.779 -1.042 RESID 57 (A): CA 49.148 49.148 50.276 -1.129 RESID 57 (A): CB 20.777 20.777 21.227 -0.450 RESID 57 (A): H 9.034 9.034 8.584 0.450 RESID 58 (T): N 116.923 116.923 117.962 -1.039 RESID 58 (T): C 173.462 173.462 173.581 -0.119 RESID 58 (T): CA 61.458 61.458 61.191 0.267 RESID 58 (T): CB 71.683 71.683 70.908 0.775 RESID 58 (T): H 8.907 8.907 8.499 0.408 RESID 59 (Y): N 126.784 126.784 126.380 0.404 RESID 59 (Y): C 173.954 173.954 175.305 -1.351 RESID 59 (Y): CA 55.682 55.682 56.427 -0.745 RESID 59 (Y): CB 41.320 41.320 38.992 2.328 RESID 59 (Y): H 8.974 8.974 8.455 0.519 RESID 60 (E): N 124.211 124.211 124.438 -0.227 RESID 60 (E): C 173.989 173.989 174.872 -0.883 RESID 60 (E): CA 52.924 52.924 54.996 -2.072 RESID 60 (E): CB 33.742 33.742 33.197 0.545 RESID 60 (E): H 8.049 8.049 8.281 -0.232 RESID 61 (N): N 118.358 118.358 121.938 -3.580 RESID 61 (N): C 173.609 173.609 174.467 -0.858 RESID 61 (N): CA 52.281 52.281 53.497 -1.216 RESID 61 (N): H 8.155 8.155 8.284 -0.129 RESID 62 (I): C 174.902 174.902 175.395 -0.493 RESID 62 (I): CA 60.980 60.980 60.936 0.044 RESID 62 (I): CB 40.772 40.772 41.064 -0.292 RESID 63 (S): N 121.368 121.368 122.227 -0.859 RESID 63 (S): C 173.027 173.027 173.021 0.006 RESID 63 (S): CA 57.295 57.295 57.938 -0.643 RESID 63 (S): CB 64.306 64.306 62.315 1.991 RESID 63 (S): H 8.339 8.339 8.729 -0.390 RESID 64 (D): N 124.300 124.300 120.182 4.118 RESID 64 (D): C 176.570 176.570 176.327 0.243 RESID 64 (D): CA 53.291 53.291 53.768 -0.477 RESID 64 (D): CB 42.484 42.484 44.729 -2.245 RESID 64 (D): H 8.596 8.596 7.780 0.816 RESID 65 (T): N 116.756 116.756 115.154 1.602 RESID 65 (T): C 175.975 175.975 175.530 0.445 RESID 65 (T): CA 61.608 61.608 63.703 -2.095 RESID 65 (T): CB 68.856 68.856 69.336 -0.480 RESID 65 (T): H 8.581 8.581 8.366 0.215 RESID 66 (S): N 119.276 119.276 118.417 0.859 RESID 66 (S): CA 59.728 59.728 60.411 -0.683 RESID 66 (S): CB 63.514 63.514 63.497 0.017 RESID 66 (S): H 8.492 8.492 8.219 0.273 RESID 67 (S): C 175.122 175.122 174.061 1.061 RESID 67 (S): CA 58.554 58.554 57.965 0.589 RESID 68 (G): N 110.266 110.266 110.017 0.249 RESID 68 (G): C 173.832 173.832 173.390 0.442 RESID 68 (G): CA 45.207 45.207 44.338 0.869 RESID 68 (G): H 8.184 8.184 8.334 -0.150 RESID 69 (N): N 118.584 118.584 121.090 -2.506 RESID 69 (N): C 174.239 174.239 174.844 -0.605 RESID 69 (N): CA 52.730 52.730 52.037 0.693 RESID 69 (N): CB 38.938 38.938 41.292 -2.354 RESID 69 (N): H 7.972 7.972 7.851 0.121 RESID 73 (Q): C 173.610 173.610 173.988 -0.378 RESID 73 (Q): CA 53.449 53.449 55.413 -1.964 RESID 74 (Q): N 123.659 123.659 121.962 1.697 RESID 74 (Q): C 173.276 173.276 174.124 -0.848 RESID 74 (Q): CA 53.544 53.544 54.498 -0.954 RESID 74 (Q): CB 34.344 34.344 32.814 1.530 RESID 74 (Q): H 8.697 8.697 8.040 0.657 RESID 75 (N): N 118.720 118.720 123.307 -4.587 RESID 75 (N): C 173.733 173.733 173.167 0.566 RESID 75 (N): CA 50.269 50.269 52.810 -2.541 RESID 75 (N): CB 40.070 40.070 41.806 -1.736 RESID 75 (N): H 8.295 8.295 8.345 -0.050 RESID 76 (L): N 124.353 124.353 127.105 -2.752 RESID 76 (L): C 174.267 174.267 173.950 0.317 RESID 76 (L): CA 53.916 53.916 53.596 0.320 RESID 76 (L): CB 44.633 44.633 44.052 0.581 RESID 76 (L): H 8.847 8.847 8.024 0.823 RESID 77 (L): N 124.437 124.437 126.610 -2.173 RESID 77 (L): C 175.188 175.188 174.794 0.394 RESID 77 (L): CA 52.934 52.934 54.213 -1.279 RESID 77 (L): CB 45.115 45.115 46.401 -1.286 RESID 77 (L): H 9.222 9.222 8.043 1.179 RESID 78 (G): N 107.288 107.288 110.736 -3.448 RESID 78 (G): C 171.733 171.733 173.359 -1.626 RESID 78 (G): CA 44.160 44.160 44.208 -0.048 RESID 78 (G): H 9.132 9.132 8.851 0.281 RESID 79 (S): N 117.437 117.437 122.065 -4.628 RESID 79 (S): C 171.279 171.279 172.700 -1.421 RESID 79 (S): CA 57.272 57.272 56.691 0.581 RESID 79 (S): CB 65.596 65.596 66.060 -0.464 RESID 79 (S): H 8.210 8.210 8.149 0.061 RESID 80 (Y): N 122.901 122.901 118.098 4.803 RESID 80 (Y): C 173.757 173.757 173.666 0.091 RESID 80 (Y): CA 56.243 56.243 54.837 1.406 RESID 80 (Y): CB 42.570 42.570 38.716 3.854 RESID 80 (Y): H 8.092 8.092 8.503 -0.411 RESID 81 (D): N 122.808 122.808 125.259 -2.451 RESID 81 (D): C 173.607 173.607 174.513 -0.906 RESID 81 (D): CA 52.665 52.665 52.960 -0.295 RESID 81 (D): CB 45.787 45.787 45.344 0.443 RESID 81 (D): H 8.268 8.268 9.051 -0.783 RESID 82 (A): N 121.201 121.201 123.031 -1.830 RESID 82 (A): C 177.094 177.094 176.386 0.708 RESID 82 (A): CA 49.745 49.745 50.800 -1.055 RESID 82 (A): CB 21.511 21.511 20.217 1.294 RESID 82 (A): H 8.931 8.931 8.647 0.284 RESID 83 (F): N 116.305 116.305 122.104 -5.799 RESID 83 (F): C 176.299 176.299 174.012 2.287 RESID 83 (F): CA 52.664 52.664 55.609 -2.945 RESID 83 (F): CB 42.121 42.121 41.246 0.875 RESID 83 (F): H 7.404 7.404 8.485 -1.081 RESID 84 (L): N 122.208 122.208 121.333 0.875 RESID 84 (L): C 173.599 173.599 174.295 -0.696 RESID 84 (L): CA 51.874 51.874 52.411 -0.537 RESID 84 (L): CB 45.366 45.366 46.527 -1.161 RESID 84 (L): H 9.049 9.049 8.245 0.804 RESID 85 (P): C 175.877 175.877 175.868 0.009 RESID 85 (P): CA 63.041 63.041 63.635 -0.594 RESID 85 (P): CB 31.486 31.486 31.337 0.149 RESID 86 (I): N 119.588 119.588 127.213 -7.625 RESID 86 (I): C 175.749 175.749 175.612 0.137 RESID 86 (I): CA 59.267 59.267 59.392 -0.124 RESID 86 (I): CB 39.835 39.835 38.440 1.395 RESID 86 (I): H 8.205 8.205 7.804 0.401 RESID 87 (G): N 112.396 112.396 117.492 -5.096 RESID 87 (G): C 174.218 174.218 174.030 0.188 RESID 87 (G): CA 45.692 45.692 45.735 -0.043 RESID 87 (G): H 8.364 8.364 8.712 -0.348 RESID 88 (D): N 122.109 122.109 120.088 2.021 RESID 88 (D): C 175.839 175.839 176.231 -0.392 RESID 88 (D): CA 53.535 53.535 55.266 -1.731 RESID 88 (D): CB 41.132 41.132 42.064 -0.932 RESID 88 (D): H 8.249 8.249 8.345 -0.096 RESID 89 (N): N 116.308 116.308 114.567 1.741 RESID 89 (N): C 175.100 175.100 174.712 0.388 RESID 89 (N): CA 53.922 53.922 54.617 -0.695 RESID 89 (N): CB 38.183 38.183 38.926 -0.743 RESID 89 (N): H 8.449 8.449 8.577 -0.128 RESID 90 (N): N 115.987 115.987 117.122 -1.135 RESID 90 (N): C 173.909 173.909 174.410 -0.501 RESID 90 (N): CA 54.386 54.386 54.100 0.286 RESID 90 (N): CB 37.657 37.657 38.303 -0.646 RESID 90 (N): H 8.477 8.477 8.528 -0.051 RESID 91 (T): N 116.991 116.991 114.913 2.078 RESID 91 (T): C 173.763 173.763 172.967 0.796 RESID 91 (T): CA 62.170 62.170 61.678 0.492 RESID 91 (T): CB 68.706 68.706 71.642 -2.937 RESID 91 (T): H 7.600 7.600 7.786 -0.186 RESID 92 (K): N 124.349 124.349 126.887 -2.538 RESID 92 (K): C 175.815 175.815 176.243 -0.428 RESID 92 (K): CA 54.406 54.406 55.215 -0.809 RESID 92 (K): CB 34.498 34.498 33.931 0.567 RESID 92 (K): H 9.249 9.249 8.667 0.582 RESID 93 (L): N 123.462 123.462 129.218 -5.756 RESID 93 (L): C 176.260 176.260 175.793 0.467 RESID 93 (L): CA 53.829 53.829 55.125 -1.296 RESID 93 (L): CB 43.614 43.614 42.092 1.522 RESID 93 (L): H 8.650 8.650 8.161 0.489 RESID 94 (F): N 119.497 119.497 122.917 -3.420 RESID 94 (F): C 173.154 173.154 174.798 -1.644 RESID 94 (F): CA 55.136 55.136 54.270 0.866 RESID 94 (F): CB 44.093 44.093 42.452 1.641 RESID 94 (F): H 8.485 8.485 7.914 0.571 RESID 95 (G): N 105.945 105.945 106.559 -0.614 RESID 95 (G): C 171.815 171.815 172.250 -0.435 RESID 95 (G): CA 44.382 44.382 45.108 -0.726 RESID 95 (G): H 8.256 8.256 8.037 0.219 RESID 96 (G): N 110.432 110.432 108.804 1.628 RESID 96 (G): C 171.826 171.826 171.485 0.341 RESID 96 (G): CA 46.886 46.886 45.663 1.223 RESID 96 (G): H 9.005 9.005 8.778 0.227 RESID 97 (A): N 117.509 117.509 120.868 -3.359 RESID 97 (A): C 176.928 176.928 174.801 2.127 RESID 97 (A): CA 49.401 49.401 49.803 -0.402 RESID 97 (A): CB 23.425 23.425 22.237 1.188 RESID 97 (A): H 8.039 8.039 7.254 0.785 RESID 98 (T): N 118.891 118.891 113.958 4.933 RESID 98 (T): C 172.492 172.492 172.979 -0.487 RESID 98 (T): CA 61.730 61.730 60.026 1.704 RESID 98 (T): CB 73.046 73.046 70.228 2.818 RESID 98 (T): H 8.379 8.379 7.997 0.382 RESID 99 (L): N 124.958 124.958 124.394 0.564 RESID 99 (L): C 175.753 175.753 175.237 0.516 RESID 99 (L): CA 53.474 53.474 55.202 -1.728 RESID 99 (L): CB 47.243 47.243 46.580 0.663 RESID 99 (L): H 8.880 8.880 8.077 0.803 RESID 100 (G): N 106.645 106.645 110.429 -3.784 RESID 100 (G): C 169.886 169.886 171.904 -2.018 RESID 100 (G): CA 46.631 46.631 45.065 1.567 RESID 100 (G): H 8.635 8.635 8.031 0.604 RESID 101 (L): N 121.823 121.823 120.422 1.401 RESID 101 (L): C 174.876 174.876 175.023 -0.147 RESID 101 (L): CA 53.071 53.071 55.145 -2.075 RESID 101 (L): CB 46.646 46.646 46.612 0.034 RESID 101 (L): H 9.088 9.088 8.451 0.637 RESID 102 (V): N 118.857 118.857 124.939 -6.082 RESID 102 (V): C 174.015 174.015 174.825 -0.810 RESID 102 (V): CA 59.666 59.666 61.165 -1.499 RESID 102 (V): CB 35.406 35.406 33.610 1.796 RESID 102 (V): H 8.291 8.291 8.450 -0.159 RESID 103 (K): N 126.552 126.552 126.153 0.399 RESID 103 (K): C 174.712 174.712 174.568 0.144 RESID 103 (K): CA 54.433 54.433 54.791 -0.358 RESID 103 (K): CB 35.733 35.733 35.154 0.579 RESID 103 (K): H 9.141 9.141 8.307 0.834 RESID 104 (L): N 129.605 129.605 125.446 4.159 RESID 104 (L): C 175.344 175.344 174.682 0.662 RESID 104 (L): CA 53.492 53.492 53.598 -0.106 RESID 104 (L): CB 45.004 45.004 45.684 -0.680 RESID 104 (L): H 8.921 8.921 8.094 0.827 RESID 105 (E): C 174.715 174.715 174.567 0.148 RESID 105 (E): CA 54.626 54.626 55.601 -0.975 RESID 105 (E): CB 33.055 33.055 31.564 1.491 RESID 106 (Q): N 121.991 121.991 118.939 3.052 RESID 106 (Q): C 175.002 175.002 175.138 -0.136 RESID 106 (Q): CA 54.679 54.679 55.312 -0.633 RESID 106 (Q): CB 30.252 30.252 30.415 -0.163 RESID 106 (Q): H 8.532 8.532 8.431 0.101 RESID 107 (D): N 123.884 123.884 121.081 2.803 RESID 107 (D): C 176.352 176.352 176.201 0.151 RESID 107 (D): CA 54.108 54.108 53.831 0.277 RESID 107 (D): CB 41.448 41.448 41.317 0.131 RESID 107 (D): H 8.414 8.414 8.531 -0.117 RESID 108 (G): N 110.294 110.294 110.511 -0.217 RESID 108 (G): C 174.111 174.111 175.056 -0.945 RESID 108 (G): CA 44.992 44.992 46.089 -1.097 RESID 108 (G): H 8.226 8.226 8.788 -0.562 RESID 109 (K): N 121.045 121.045 119.959 1.086 RESID 109 (K): C 176.988 176.988 177.104 -0.116 RESID 109 (K): CA 56.243 56.243 56.195 0.048 RESID 109 (K): CB 31.957 31.957 33.417 -1.460 RESID 109 (K): H 8.130 8.130 8.345 -0.215 RESID 110 (G): N 109.975 109.975 108.285 1.690 RESID 110 (G): C 173.856 173.856 174.212 -0.356 RESID 110 (G): CA 44.969 44.969 44.567 0.402 RESID 110 (G): H 8.313 8.313 8.279 0.034 RESID 111 (F): N 119.873 119.873 121.350 -1.477 RESID 111 (F): C 175.195 175.195 175.251 -0.056 RESID 111 (F): CA 57.334 57.334 56.795 0.539 RESID 111 (F): CB 39.311 39.311 39.432 -0.121 RESID 111 (F): H 7.848 7.848 8.063 -0.215 RESID 112 (K): N 122.900 122.900 129.207 -6.307 RESID 112 (K): C 175.898 175.898 176.109 -0.211 RESID 112 (K): CA 55.928 55.928 56.895 -0.967 RESID 112 (K): CB 32.741 32.741 31.772 0.969 RESID 112 (K): H 8.073 8.073 8.550 -0.477 RESID 113 (R): N 123.302 123.302 125.469 -2.167 RESID 113 (R): C 175.762 175.762 173.937 1.825 RESID 113 (R): CA 55.877 55.877 56.182 -0.305 RESID 113 (R): CB 30.678 30.678 33.121 -2.443 RESID 113 (R): H 8.277 8.277 8.088 0.189 RESID 114 (D): N 122.193 122.193 124.644 -2.451 RESID 114 (D): C 175.875 175.875 176.247 -0.372 RESID 114 (D): CA 54.219 54.219 53.789 0.430 RESID 114 (D): CB 41.279 41.279 41.887 -0.608 RESID 114 (D): H 8.300 8.300 8.568 -0.268 RESID 115 (S): N 114.844 114.844 118.466 -3.622 RESID 115 (S): C 173.567 173.567 175.023 -1.456 RESID 115 (S): CA 57.538 57.538 59.182 -1.645 RESID 115 (S): CB 64.306 64.306 64.569 -0.263 RESID 115 (S): H 8.071 8.071 8.864 -0.793 RESID 116 (D): N 122.371 122.371 125.002 -2.631 RESID 116 (D): C 175.096 175.096 175.141 -0.045 RESID 116 (D): CA 53.960 53.960 53.889 0.071 RESID 116 (D): CB 42.394 42.394 40.267 2.127 RESID 116 (D): H 8.400 8.400 8.066 0.334 RESID 117 (V): N 120.462 120.462 117.838 2.624 RESID 117 (V): C 175.349 175.349 176.318 -0.969 RESID 117 (V): CA 60.785 60.785 59.287 1.498 RESID 117 (V): CB 33.507 33.507 33.234 0.273 RESID 117 (V): H 8.014 8.014 7.757 0.257 RESID 118 (G): N 112.807 112.807 109.145 3.662 RESID 118 (G): C 172.079 172.079 171.835 0.244 RESID 118 (G): CA 43.255 43.255 45.466 -2.211 RESID 118 (G): H 8.871 8.871 7.800 1.071 RESID 119 (Y): N 117.704 117.704 121.118 -3.414 RESID 119 (Y): C 175.024 175.024 174.146 0.878 RESID 119 (Y): CA 55.968 55.968 56.587 -0.619 RESID 119 (Y): CB 41.089 41.089 40.172 0.917 RESID 119 (Y): H 8.406 8.406 7.887 0.519 RESID 120 (A): N 122.050 122.050 129.373 -7.323 RESID 120 (A): C 175.218 175.218 175.585 -0.367 RESID 120 (A): CA 49.661 49.661 50.741 -1.080 RESID 120 (A): CB 23.187 23.187 20.596 2.591 RESID 120 (A): H 8.605 8.605 8.180 0.425 RESID 121 (A): N 119.839 119.839 125.026 -5.187 RESID 121 (A): C 175.881 175.881 175.716 0.165 RESID 121 (A): CA 50.340 50.340 52.196 -1.856 RESID 121 (A): CB 22.465 22.465 21.811 0.654 RESID 121 (A): H 8.476 8.476 8.134 0.342 RESID 122 (G): N 107.807 107.807 108.464 -0.657 RESID 122 (G): C 171.191 171.191 172.177 -0.986 RESID 122 (G): CA 46.065 46.065 45.558 0.507 RESID 122 (G): H 8.931 8.931 8.331 0.600 RESID 123 (L): N 118.400 118.400 115.485 2.915 RESID 123 (L): C 174.684 174.684 174.182 0.502 RESID 123 (L): CA 53.227 53.227 54.108 -0.881 RESID 123 (L): CB 48.385 48.385 45.736 2.648 RESID 123 (L): H 8.351 8.351 7.964 0.387 RESID 124 (Q): N 113.455 113.455 115.657 -2.202 RESID 124 (Q): C 173.895 173.895 173.426 0.469 RESID 124 (Q): CA 54.004 54.004 54.212 -0.208 RESID 124 (Q): CB 28.135 28.135 32.736 -4.601 RESID 124 (Q): H 8.159 8.159 8.102 0.057 RESID 125 (A): N 118.711 118.711 119.183 -0.472 RESID 125 (A): C 174.962 174.962 174.074 0.888 RESID 125 (A): CA 50.796 50.796 51.953 -1.157 RESID 125 (A): CB 22.006 22.006 20.939 1.067 RESID 125 (A): H 8.638 8.638 7.843 0.795 RESID 126 (G): N 103.783 103.783 107.057 -3.274 RESID 126 (G): C 170.390 170.390 171.917 -1.527 RESID 126 (G): CA 46.410 46.410 45.191 1.219 RESID 126 (G): H 7.103 7.103 6.937 0.166 RESID 127 (I): N 118.306 118.306 115.767 2.539 RESID 127 (I): C 172.353 172.353 174.202 -1.849 RESID 127 (I): CA 58.593 58.593 60.509 -1.916 RESID 127 (I): CB 42.164 42.164 40.980 1.185 RESID 127 (I): H 8.564 8.564 8.285 0.279 RESID 128 (L): N 129.339 129.339 127.839 1.500 RESID 128 (L): C 173.613 173.613 176.478 -2.865 RESID 128 (L): CA 53.528 53.528 54.022 -0.494 RESID 128 (L): CB 46.804 46.804 43.017 3.787 RESID 128 (L): H 9.236 9.236 8.345 0.891 RESID 129 (Q): N 126.801 126.801 124.182 2.619 RESID 129 (Q): C 175.093 175.093 175.279 -0.186 RESID 129 (Q): CA 53.194 53.194 54.478 -1.284 RESID 129 (Q): CB 30.947 30.947 29.753 1.194 RESID 129 (Q): H 9.352 9.352 8.820 0.532 RESID 130 (E): N 126.822 126.822 123.747 3.075 RESID 130 (E): C 176.651 176.651 176.225 0.426 RESID 130 (E): CA 56.181 56.181 57.300 -1.119 RESID 130 (E): CB 27.761 27.761 30.279 -2.518 RESID 130 (E): H 8.518 8.518 8.852 -0.334 RESID 131 (L): N 126.031 126.031 124.727 1.304 RESID 131 (L): C 176.044 176.044 176.579 -0.535 RESID 131 (L): CA 55.175 55.175 55.377 -0.202 RESID 131 (L): CB 43.855 43.855 44.187 -0.332 RESID 131 (L): H 8.708 8.708 8.301 0.407 RESID 132 (S): N 113.049 113.049 112.133 0.916 RESID 132 (S): C 174.092 174.092 172.835 1.257 RESID 132 (S): CA 55.993 55.993 57.737 -1.744 RESID 132 (S): CB 64.945 64.945 64.954 -0.008 RESID 132 (S): H 8.282 8.282 7.691 0.591 RESID 133 (K): C 176.346 176.346 175.277 1.069 RESID 133 (K): CA 58.497 58.497 57.019 1.478 RESID 133 (K): CB 31.009 31.009 30.927 0.082 RESID 134 (N): N 110.795 110.795 115.076 -4.281 RESID 134 (N): C 173.897 173.897 173.096 0.801 RESID 134 (N): CA 53.578 53.578 53.945 -0.367 RESID 134 (N): CB 40.830 40.830 39.825 1.005 RESID 134 (N): H 7.761 7.761 8.510 -0.749 RESID 135 (A): N 122.181 122.181 121.712 0.469 RESID 135 (A): C 176.250 176.250 175.908 0.342 RESID 135 (A): CA 51.157 51.157 50.857 0.300 RESID 135 (A): CB 22.133 22.133 21.746 0.387 RESID 135 (A): H 7.562 7.562 7.890 -0.328 RESID 136 (S): N 114.617 114.617 113.716 0.901 RESID 136 (S): C 172.507 172.507 173.056 -0.549 RESID 136 (S): CA 56.164 56.164 56.318 -0.154 RESID 136 (S): CB 66.255 66.255 65.316 0.939 RESID 136 (S): H 8.717 8.717 7.887 0.830 RESID 137 (I): N 114.495 114.495 120.263 -5.768 RESID 137 (I): C 173.136 173.136 173.745 -0.609 RESID 137 (I): CA 58.420 58.420 60.223 -1.803 RESID 137 (I): CB 42.700 42.700 42.469 0.231 RESID 137 (I): H 8.592 8.592 8.336 0.256 RESID 138 (E): N 122.016 122.016 124.917 -2.901 RESID 138 (E): C 173.792 173.792 175.319 -1.527 RESID 138 (E): CA 53.537 53.537 54.343 -0.806 RESID 138 (E): CB 35.118 35.118 32.115 3.003 RESID 138 (E): H 8.902 8.902 8.770 0.132 RESID 139 (G): N 107.847 107.847 110.466 -2.619 RESID 139 (G): C 171.817 171.817 172.792 -0.975 RESID 139 (G): CA 44.070 44.070 44.943 -0.873 RESID 139 (G): H 8.485 8.485 8.074 0.411 RESID 140 (G): N 108.290 108.290 111.677 -3.387 RESID 140 (G): C 169.172 169.172 171.862 -2.690 RESID 140 (G): CA 45.714 45.714 45.782 -0.068 RESID 140 (G): H 7.841 7.841 8.517 -0.676 RESID 141 (Y): N 119.674 119.674 116.417 3.257 RESID 141 (Y): C 173.643 173.643 173.475 0.168 RESID 141 (Y): CA 55.179 55.179 54.980 0.199 RESID 141 (Y): CB 43.144 43.144 42.339 0.805 RESID 141 (Y): H 8.726 8.726 7.835 0.891 RESID 142 (R): N 125.021 125.021 119.679 5.342 RESID 142 (R): C 173.533 173.533 173.410 0.123 RESID 142 (R): CA 53.813 53.813 55.329 -1.516 RESID 142 (R): CB 33.239 33.239 34.807 -1.568 RESID 142 (R): H 8.502 8.502 8.597 -0.095 RESID 143 (Y): N 128.805 128.805 122.759 6.046 RESID 143 (Y): C 173.475 173.475 174.638 -1.163 RESID 143 (Y): CA 56.428 56.428 57.214 -0.786 RESID 143 (Y): CB 41.642 41.642 42.336 -0.694 RESID 143 (Y): H 8.978 8.978 9.190 -0.212 RESID 144 (L): N 125.513 125.513 125.765 -0.252 RESID 144 (L): C 175.370 175.370 175.006 0.364 RESID 144 (L): CA 52.893 52.893 54.253 -1.360 RESID 144 (L): CB 45.924 45.924 45.219 0.704 RESID 144 (L): H 8.117 8.117 8.766 -0.649 RESID 145 (R): N 122.193 122.193 123.095 -0.902 RESID 145 (R): C 175.452 175.452 174.214 1.238 RESID 145 (R): CA 54.077 54.077 56.038 -1.961 RESID 145 (R): CB 31.377 31.377 33.561 -2.184 RESID 145 (R): H 8.810 8.810 8.243 0.567 RESID 146 (T): C 172.708 172.708 174.058 -1.350 RESID 146 (T): CA 59.117 59.117 60.081 -0.964 RESID 146 (T): CB 70.345 70.345 70.557 -0.212 RESID 147 (N): N 120.236 120.236 122.304 -2.068 RESID 147 (N): C 175.341 175.341 174.815 0.526 RESID 147 (N): CA 51.880 51.880 53.233 -1.353 RESID 147 (N): CB 38.462 38.462 40.636 -2.174 RESID 147 (N): H 8.259 8.259 8.878 -0.619 RESID 148 (A): N 124.724 124.724 128.345 -3.621 RESID 148 (A): C 176.378 176.378 178.040 -1.662 RESID 148 (A): CA 52.179 52.179 53.267 -1.088 RESID 148 (A): CB 18.626 18.626 19.300 -0.674 RESID 148 (A): H 8.256 8.256 8.542 -0.286 RESID 149 (S): N 115.670 115.670 114.077 1.593 RESID 149 (S): C 174.123 174.123 173.656 0.467 RESID 149 (S): CA 57.281 57.281 58.000 -0.719 RESID 149 (S): CB 64.685 64.685 64.333 0.352 RESID 149 (S): H 8.372 8.372 8.049 0.323 RESID 150 (T): N 115.292 115.292 113.680 1.612 RESID 150 (T): C 173.858 173.858 174.645 -0.787 RESID 150 (T): CA 61.189 61.189 61.282 -0.093 RESID 150 (T): CB 69.105 69.105 70.348 -1.243 RESID 150 (T): H 8.228 8.228 8.191 0.037 RESID 151 (E): N 123.244 123.244 122.912 0.332 RESID 151 (E): C 176.121 176.121 177.019 -0.898 RESID 151 (E): CA 56.002 56.002 55.617 0.385 RESID 151 (E): CB 29.931 29.931 28.655 1.276 RESID 151 (E): H 8.186 8.186 8.886 -0.700 RESID 152 (M): N 121.600 121.600 117.350 4.250 RESID 152 (M): C 175.810 175.810 175.518 0.292 RESID 152 (M): CA 55.254 55.254 58.426 -3.172 RESID 152 (M): CB 33.247 33.247 31.849 1.398 RESID 152 (M): H 8.248 8.248 8.093 0.155 RESID 153 (T): N 117.486 117.486 116.451 1.035 RESID 153 (T): C 172.907 172.907 173.357 -0.450 RESID 153 (T): CA 59.365 59.365 60.090 -0.725 RESID 153 (T): CB 69.366 69.366 68.759 0.607 RESID 153 (T): H 8.113 8.113 8.354 -0.241 RESID 156 (G): C 174.620 174.620 174.295 0.325 RESID 156 (G): CA 45.280 45.280 45.027 0.253 RESID 157 (G): N 109.059 109.059 111.994 -2.935 RESID 157 (G): C 173.801 173.801 174.432 -0.631 RESID 157 (G): CA 44.929 44.929 44.746 0.183 RESID 157 (G): H 8.175 8.175 8.340 -0.165 RESID 158 (N): N 118.630 118.630 119.621 -0.991 RESID 158 (N): C 175.025 175.025 174.516 0.509 RESID 158 (N): CA 52.791 52.791 53.219 -0.428 RESID 158 (N): CB 38.532 38.532 37.347 1.185 RESID 158 (N): H 8.114 8.114 8.331 -0.216 RESID 159 (K): N 121.755 121.755 123.099 -1.344 RESID 159 (K): C 176.361 176.361 175.678 0.683 RESID 159 (K): CA 56.472 56.472 56.597 -0.125 RESID 159 (K): CB 32.403 32.403 34.513 -2.110 RESID 159 (K): H 8.169 8.169 8.298 -0.129 RESID 160 (L): N 123.084 123.084 119.397 3.687 RESID 160 (L): C 177.408 177.408 176.471 0.937 RESID 160 (L): CA 55.162 55.162 55.334 -0.173 RESID 160 (L): CB 42.690 42.690 43.516 -0.826 RESID 160 (L): H 8.173 8.173 8.091 0.082 RESID 161 (G): N 109.180 109.180 110.759 -1.579 RESID 161 (G): C 173.574 173.574 173.182 0.392 RESID 161 (G): CA 44.877 44.877 44.287 0.590 RESID 161 (G): H 8.117 8.117 8.135 -0.018 RESID 162 (S): N 115.719 115.719 114.913 0.806 RESID 162 (S): C 173.715 173.715 174.005 -0.290 RESID 162 (S): CA 57.965 57.965 58.309 -0.344 RESID 162 (S): CB 63.856 63.856 63.735 0.121 RESID 162 (S): H 8.064 8.064 8.231 -0.167 RESID 163 (L): N 123.433 123.433 126.841 -3.408 RESID 163 (L): C 175.609 175.609 176.569 -0.960 RESID 163 (L): CA 54.385 54.385 54.668 -0.283 RESID 163 (L): CB 43.046 43.046 43.580 -0.534 RESID 163 (L): H 8.282 8.282 8.607 -0.325 RESID 164 (D): N 122.223 122.223 123.749 -1.526 RESID 164 (D): C 175.122 175.122 175.970 -0.848 RESID 164 (D): CA 53.400 53.400 55.878 -2.478 RESID 164 (D): CB 41.200 41.200 40.883 0.317 RESID 164 (D): H 8.356 8.356 8.676 -0.320 RESID 167 (S): C 172.472 172.472 173.789 -1.317 RESID 167 (S): CA 56.760 56.760 58.731 -1.971 RESID 168 (S): N 115.939 115.939 114.884 1.055 RESID 168 (S): C 173.318 173.318 171.873 1.445 RESID 168 (S): CA 56.763 56.763 57.094 -0.331 RESID 168 (S): CB 65.286 65.286 64.818 0.468 RESID 168 (S): H 8.678 8.678 8.270 0.408 RESID 169 (S): C 172.500 172.500 174.368 -1.868 RESID 169 (S): CA 56.569 56.569 57.431 -0.862 RESID 169 (S): CB 65.738 65.738 64.145 1.593 RESID 170 (Q): N 122.951 122.951 123.952 -1.001 RESID 170 (Q): C 174.697 174.697 174.918 -0.221 RESID 170 (Q): CA 54.038 54.038 54.544 -0.506 RESID 170 (Q): CB 32.383 32.383 32.623 -0.240 RESID 170 (Q): H 8.745 8.745 8.224 0.521 RESID 171 (F): N 125.628 125.628 120.648 4.980 RESID 171 (F): C 174.628 174.628 175.515 -0.887 RESID 171 (F): CA 56.200 56.200 56.599 -0.399 RESID 171 (F): CB 41.552 41.552 42.395 -0.843 RESID 171 (F): H 7.771 7.771 8.807 -1.036 RESID 172 (Y): N 121.558 121.558 122.626 -1.068 RESID 172 (Y): C 171.727 171.727 173.742 -2.015 RESID 172 (Y): CA 56.046 56.046 57.317 -1.271 RESID 172 (Y): CB 42.439 42.439 41.421 1.018 RESID 172 (Y): H 8.696 8.696 9.091 -0.395 RESID 173 (L): N 119.230 119.230 126.252 -7.022 RESID 173 (L): C 176.352 176.352 174.925 1.427 RESID 173 (L): CA 52.743 52.743 55.095 -2.352 RESID 173 (L): CB 46.537 46.537 46.538 -0.002 RESID 173 (L): H 8.971 8.971 8.159 0.812 RESID 174 (G): N 107.248 107.248 110.770 -3.522 RESID 174 (G): C 170.680 170.680 172.005 -1.325 RESID 174 (G): CA 44.920 44.920 46.181 -1.261 RESID 174 (G): H 9.085 9.085 9.083 0.002 RESID 175 (A): N 121.461 121.461 121.296 0.165 RESID 175 (A): C 174.546 174.546 175.151 -0.605 RESID 175 (A): CA 50.312 50.312 49.995 0.317 RESID 175 (A): CB 21.643 21.643 22.166 -0.523 RESID 175 (A): H 8.575 8.575 8.070 0.505 RESID 176 (N): N 117.370 117.370 116.981 0.389 RESID 176 (N): C 173.370 173.370 172.644 0.726 RESID 176 (N): CA 51.599 51.599 53.425 -1.826 RESID 176 (N): CB 41.957 41.957 42.858 -0.900 RESID 176 (N): H 8.762 8.762 7.765 0.997 RESID 177 (Y): N 122.724 122.724 122.835 -0.111 RESID 177 (Y): C 173.924 173.924 175.871 -1.947 RESID 177 (Y): CA 56.438 56.438 56.214 0.224 RESID 177 (Y): CB 42.401 42.401 39.126 3.275 RESID 177 (Y): H 9.570 9.570 8.859 0.711 RESID 178 (K): N 127.067 127.067 123.619 3.448 RESID 178 (K): C 174.336 174.336 174.916 -0.580 RESID 178 (K): CA 54.243 54.243 54.931 -0.688 RESID 178 (K): CB 33.951 33.951 33.295 0.656 RESID 178 (K): H 8.284 8.284 8.205 0.079 N HA C CA CB H RESID 4 (N): -0.187 ----- 0.454 -1.634 -0.333 0.115 RESID 5 (F): -5.181 ----- -1.699 -1.433 -0.664 0.744 RESID 6 (V): -5.718 ----- -0.869 -3.353 0.509 0.276 RESID 7 (G): -3.829 ----- -1.149 1.072 ----- -0.105 RESID 8 (L): 0.671 ----- 0.517 -1.203 0.583 0.594 RESID 9 (T): -4.209 ----- 0.198 -1.768 0.048 1.156 RESID 10 (W): -7.824 ----- -0.475 0.332 -1.421 0.475 RESID 11 (G): -0.920 ----- -1.402 0.701 ----- -0.275 RESID 12 (E): -6.863 ----- 0.203 -2.894 0.992 -0.828 RESID 13 (T): 6.692 ----- 0.909 0.476 -1.991 0.548 RESID 14 (S): 2.652 ----- -0.593 -1.188 0.293 0.717 RESID 15 (N): 2.175 ----- -0.840 -2.378 1.079 -0.010 RESID 16 (N): 2.764 ----- 1.918 0.350 -1.361 0.372 RESID 21 (K): ----- ----- 1.209 0.254 ----- ----- RESID 22 (S): 2.324 ----- 0.420 0.257 -1.447 0.358 RESID 23 (L): 0.596 ----- -0.141 0.022 -0.048 -0.471 RESID 24 (N): 0.027 ----- 0.268 0.080 -0.422 -0.072 RESID 25 (R): -1.520 ----- 0.956 0.361 -2.329 -0.349 RESID 26 (N): -0.516 ----- 0.926 0.195 -2.337 -0.292 RESID 27 (L): -1.089 ----- 1.001 0.586 0.802 -0.633 RESID 28 (N): -3.924 ----- -0.713 -0.703 -1.202 -0.760 RESID 29 (S): 0.700 ----- -0.452 -2.248 0.135 -0.624 RESID 30 (P): ----- ----- 0.591 0.451 -0.668 ----- RESID 31 (N): 2.212 ----- -0.026 0.467 -2.091 -0.078 RESID 32 (L): -0.049 ----- 0.222 0.087 0.326 -0.350 RESID 33 (D): -4.912 ----- 0.259 -0.339 -0.609 -0.766 RESID 34 (K): 1.183 ----- 0.094 -0.578 0.209 -0.304 RESID 35 (V): -1.674 ----- 1.455 1.627 1.359 -0.383 RESID 36 (I): 2.232 ----- 0.219 0.068 0.282 0.675 RESID 37 (D): -1.250 ----- 0.158 0.136 -0.727 -0.426 RESID 38 (N): 0.439 ----- 0.334 0.740 -2.316 -0.107 RESID 39 (T): 3.528 ----- 1.378 1.047 -0.816 0.228 RESID 40 (G): 4.245 ----- -0.500 0.198 ----- 0.251 RESID 41 (T): 1.861 ----- 0.461 -0.770 0.014 0.666 RESID 42 (W): 0.369 ----- 0.877 -1.543 -0.536 -0.260 RESID 43 (G): -1.705 ----- 0.263 -0.379 ----- 0.903 RESID 44 (I): -1.043 ----- -1.280 -1.500 0.517 1.221 RESID 45 (R): -0.737 ----- 0.087 -1.444 -0.268 -0.264 RESID 46 (A): -8.546 ----- 0.171 -1.493 -0.174 0.003 RESID 47 (G): -3.085 ----- -0.806 -0.253 ----- -1.578 RESID 48 (Q): -0.647 ----- -0.356 -0.966 -0.314 0.516 RESID 49 (Q): -0.244 ----- -1.017 -1.577 -0.520 0.122 RESID 50 (F): 5.421 ----- -0.471 -1.799 -2.776 -0.460 RESID 51 (E): 0.468 ----- 1.616 1.632 -1.097 0.170 RESID 52 (Q): -5.818 ----- 1.301 0.594 -1.531 -0.428 RESID 53 (G): 3.611 ----- -3.108 -0.809 ----- -0.794 RESID 54 (R): -7.927 ----- -1.428 -1.811 -2.511 -0.390 RESID 55 (Y): -8.157 ----- -0.463 -0.353 -0.120 -0.891 RESID 56 (Y): 0.672 ----- 0.399 -1.421 -1.197 -0.288 RESID 57 (A): -0.633 ----- -1.042 -1.129 -0.450 0.450 RESID 58 (T): -1.039 ----- -0.119 0.267 0.775 0.408 RESID 59 (Y): 0.404 ----- -1.351 -0.745 2.328 0.519 RESID 60 (E): -0.227 ----- -0.883 -2.072 0.545 -0.232 RESID 61 (N): -3.580 ----- -0.858 -1.216 ----- -0.129 RESID 62 (I): ----- ----- -0.493 0.044 -0.292 ----- RESID 63 (S): -0.859 ----- 0.006 -0.643 1.991 -0.390 RESID 64 (D): 4.118 ----- 0.243 -0.477 -2.245 0.816 RESID 65 (T): 1.602 ----- 0.445 -2.095 -0.480 0.215 RESID 66 (S): 0.859 ----- ----- -0.683 0.017 0.273 RESID 67 (S): ----- ----- 1.061 0.589 ----- ----- RESID 68 (G): 0.249 ----- 0.442 0.869 ----- -0.150 RESID 69 (N): -2.506 ----- -0.605 0.693 -2.354 0.121 RESID 73 (Q): ----- ----- -0.378 -1.964 ----- ----- RESID 74 (Q): 1.697 ----- -0.848 -0.954 1.530 0.657 RESID 75 (N): -4.587 ----- 0.566 -2.541 -1.736 -0.050 RESID 76 (L): -2.752 ----- 0.317 0.320 0.581 0.823 RESID 77 (L): -2.173 ----- 0.394 -1.279 -1.286 1.179 RESID 78 (G): -3.448 ----- -1.626 -0.048 ----- 0.281 RESID 79 (S): -4.628 ----- -1.421 0.581 -0.464 0.061 RESID 80 (Y): 4.803 ----- 0.091 1.406 3.854 -0.411 RESID 81 (D): -2.451 ----- -0.906 -0.295 0.443 -0.783 RESID 82 (A): -1.830 ----- 0.708 -1.055 1.294 0.284 RESID 83 (F): -5.799 ----- 2.287 -2.945 0.875 -1.081 RESID 84 (L): 0.875 ----- -0.696 -0.537 -1.161 0.804 RESID 85 (P): ----- ----- 0.009 -0.594 0.149 ----- RESID 86 (I): -7.625 ----- 0.137 -0.124 1.395 0.401 RESID 87 (G): -5.096 ----- 0.188 -0.043 ----- -0.348 RESID 88 (D): 2.021 ----- -0.392 -1.731 -0.932 -0.096 RESID 89 (N): 1.741 ----- 0.388 -0.695 -0.743 -0.128 RESID 90 (N): -1.135 ----- -0.501 0.286 -0.646 -0.051 RESID 91 (T): 2.078 ----- 0.796 0.492 -2.937 -0.186 RESID 92 (K): -2.538 ----- -0.428 -0.809 0.567 0.582 RESID 93 (L): -5.756 ----- 0.467 -1.296 1.522 0.489 RESID 94 (F): -3.420 ----- -1.644 0.866 1.641 0.571 RESID 95 (G): -0.614 ----- -0.435 -0.726 ----- 0.219 RESID 96 (G): 1.628 ----- 0.341 1.223 ----- 0.227 RESID 97 (A): -3.359 ----- 2.127 -0.402 1.188 0.785 RESID 98 (T): 4.933 ----- -0.487 1.704 2.818 0.382 RESID 99 (L): 0.564 ----- 0.516 -1.728 0.663 0.803 RESID 100 (G): -3.784 ----- -2.018 1.567 ----- 0.604 RESID 101 (L): 1.401 ----- -0.147 -2.075 0.034 0.637 RESID 102 (V): -6.082 ----- -0.810 -1.499 1.796 -0.159 RESID 103 (K): 0.399 ----- 0.144 -0.358 0.579 0.834 RESID 104 (L): 4.159 ----- 0.662 -0.106 -0.680 0.827 RESID 105 (E): ----- ----- 0.148 -0.975 1.491 ----- RESID 106 (Q): 3.052 ----- -0.136 -0.633 -0.163 0.101 RESID 107 (D): 2.803 ----- 0.151 0.277 0.131 -0.117 RESID 108 (G): -0.217 ----- -0.945 -1.097 ----- -0.562 RESID 109 (K): 1.086 ----- -0.116 0.048 -1.460 -0.215 RESID 110 (G): 1.690 ----- -0.356 0.402 ----- 0.034 RESID 111 (F): -1.477 ----- -0.056 0.539 -0.121 -0.215 RESID 112 (K): -6.307 ----- -0.211 -0.967 0.969 -0.477 RESID 113 (R): -2.167 ----- 1.825 -0.305 -2.443 0.189 RESID 114 (D): -2.451 ----- -0.372 0.430 -0.608 -0.268 RESID 115 (S): -3.622 ----- -1.456 -1.645 -0.263 -0.793 RESID 116 (D): -2.631 ----- -0.045 0.071 2.127 0.334 RESID 117 (V): 2.624 ----- -0.969 1.498 0.273 0.257 RESID 118 (G): 3.662 ----- 0.244 -2.211 ----- 1.071 RESID 119 (Y): -3.414 ----- 0.878 -0.619 0.917 0.519 RESID 120 (A): -7.323 ----- -0.367 -1.080 2.591 0.425 RESID 121 (A): -5.187 ----- 0.165 -1.856 0.654 0.342 RESID 122 (G): -0.657 ----- -0.986 0.507 ----- 0.600 RESID 123 (L): 2.915 ----- 0.502 -0.881 2.648 0.387 RESID 124 (Q): -2.202 ----- 0.469 -0.208 -4.601 0.057 RESID 125 (A): -0.472 ----- 0.888 -1.157 1.067 0.795 RESID 126 (G): -3.274 ----- -1.527 1.219 ----- 0.166 RESID 127 (I): 2.539 ----- -1.849 -1.916 1.185 0.279 RESID 128 (L): 1.500 ----- -2.865 -0.494 3.787 0.891 RESID 129 (Q): 2.619 ----- -0.186 -1.284 1.194 0.532 RESID 130 (E): 3.075 ----- 0.426 -1.119 -2.518 -0.334 RESID 131 (L): 1.304 ----- -0.535 -0.202 -0.332 0.407 RESID 132 (S): 0.916 ----- 1.257 -1.744 -0.008 0.591 RESID 133 (K): ----- ----- 1.069 1.478 0.082 ----- RESID 134 (N): -4.281 ----- 0.801 -0.367 1.005 -0.749 RESID 135 (A): 0.469 ----- 0.342 0.300 0.387 -0.328 RESID 136 (S): 0.901 ----- -0.549 -0.154 0.939 0.830 RESID 137 (I): -5.768 ----- -0.609 -1.803 0.231 0.256 RESID 138 (E): -2.901 ----- -1.527 -0.806 3.003 0.132 RESID 139 (G): -2.619 ----- -0.975 -0.873 ----- 0.411 RESID 140 (G): -3.387 ----- -2.690 -0.068 ----- -0.676 RESID 141 (Y): 3.257 ----- 0.168 0.199 0.805 0.891 RESID 142 (R): 5.342 ----- 0.123 -1.516 -1.568 -0.095 RESID 143 (Y): 6.046 ----- -1.163 -0.786 -0.694 -0.212 RESID 144 (L): -0.252 ----- 0.364 -1.360 0.704 -0.649 RESID 145 (R): -0.902 ----- 1.238 -1.961 -2.184 0.567 RESID 146 (T): ----- ----- -1.350 -0.964 -0.212 ----- RESID 147 (N): -2.068 ----- 0.526 -1.353 -2.174 -0.619 RESID 148 (A): -3.621 ----- -1.662 -1.088 -0.674 -0.286 RESID 149 (S): 1.593 ----- 0.467 -0.719 0.352 0.323 RESID 150 (T): 1.612 ----- -0.787 -0.093 -1.243 0.037 RESID 151 (E): 0.332 ----- -0.898 0.385 1.276 -0.700 RESID 152 (M): 4.250 ----- 0.292 -3.172 1.398 0.155 RESID 153 (T): 1.035 ----- -0.450 -0.725 0.607 -0.241 RESID 156 (G): ----- ----- 0.325 0.253 ----- ----- RESID 157 (G): -2.935 ----- -0.631 0.183 ----- -0.165 RESID 158 (N): -0.991 ----- 0.509 -0.428 1.185 -0.216 RESID 159 (K): -1.344 ----- 0.683 -0.125 -2.110 -0.129 RESID 160 (L): 3.687 ----- 0.937 -0.173 -0.826 0.082 RESID 161 (G): -1.579 ----- 0.392 0.590 ----- -0.018 RESID 162 (S): 0.806 ----- -0.290 -0.344 0.121 -0.167 RESID 163 (L): -3.408 ----- -0.960 -0.283 -0.534 -0.325 RESID 164 (D): -1.526 ----- -0.848 -2.478 0.317 -0.320 RESID 167 (S): ----- ----- -1.317 -1.971 ----- ----- RESID 168 (S): 1.055 ----- 1.445 -0.331 0.468 0.408 RESID 169 (S): ----- ----- -1.868 -0.862 1.593 ----- RESID 170 (Q): -1.001 ----- -0.221 -0.506 -0.240 0.521 RESID 171 (F): 4.980 ----- -0.887 -0.399 -0.843 -1.036 RESID 172 (Y): -1.068 ----- -2.015 -1.271 1.018 -0.395 RESID 173 (L): -7.022 ----- 1.427 -2.352 -0.002 0.812 RESID 174 (G): -3.522 ----- -1.325 -1.261 ----- 0.002 RESID 175 (A): 0.165 ----- -0.605 0.317 -0.523 0.505 RESID 176 (N): 0.389 ----- 0.726 -1.826 -0.900 0.997 RESID 177 (Y): -0.111 ----- -1.947 0.224 3.275 0.711 RESID 178 (K): 3.448 ----- -0.580 -0.688 0.656 0.079 DATA CS_STAT_INFO N RMS: 3.329 ppm Count: 153 Average Difference: 0.709 +/- 3.264 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 164 Average Difference: 0.148 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 165 Average Difference: 0.554 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 137 Average Difference: 0.038 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 153 Average Difference: -0.093 +/- 0.528 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.963 -2.196 RESID 3 (D): C 175.809 175.809 175.060 0.749 RESID 3 (D): CA 53.303 53.303 52.944 0.359 RESID 3 (D): CB 42.915 42.915 44.995 -2.080 RESID 3 (D): H 8.443 8.443 8.266 0.177 RESID 4 (N): N 123.667 123.667 119.098 4.569 RESID 4 (N): C 174.736 174.736 174.311 0.425 RESID 4 (N): CA 52.911 52.911 53.443 -0.532 RESID 4 (N): CB 39.160 39.160 41.408 -2.248 RESID 4 (N): H 8.923 8.923 8.780 0.143 RESID 5 (F): N 118.447 118.447 122.261 -3.814 RESID 5 (F): C 172.331 172.331 173.673 -1.342 RESID 5 (F): CA 56.052 56.052 57.341 -1.289 RESID 5 (F): CB 42.863 42.863 43.846 -0.983 RESID 5 (F): H 8.910 8.910 8.375 0.535 RESID 6 (V): N 116.195 116.195 122.758 -6.563 RESID 6 (V): C 174.144 174.144 174.287 -0.143 RESID 6 (V): CA 58.529 58.529 61.081 -2.552 RESID 6 (V): CB 35.818 35.818 35.051 0.767 RESID 6 (V): H 8.903 8.903 8.401 0.502 RESID 7 (G): N 110.150 110.150 115.800 -5.650 RESID 7 (G): C 170.825 170.825 171.795 -0.970 RESID 7 (G): CA 46.218 46.218 45.197 1.021 RESID 7 (G): H 8.670 8.670 8.845 -0.175 RESID 8 (L): N 120.059 120.059 120.053 0.006 RESID 8 (L): C 175.596 175.596 174.735 0.861 RESID 8 (L): CA 52.933 52.933 54.373 -1.440 RESID 8 (L): CB 47.663 47.663 47.196 0.467 RESID 8 (L): H 8.562 8.562 7.768 0.794 RESID 9 (T): N 112.180 112.180 111.969 0.211 RESID 9 (T): C 172.942 172.942 172.335 0.607 RESID 9 (T): CA 59.539 59.539 61.572 -2.033 RESID 9 (T): CB 70.735 70.735 71.171 -0.436 RESID 9 (T): H 9.114 9.114 7.917 1.197 RESID 10 (W): N 121.476 121.476 119.548 1.928 RESID 10 (W): C 174.622 174.622 174.203 0.419 RESID 10 (W): CA 56.418 56.418 55.754 0.664 RESID 10 (W): CB 31.877 31.877 30.798 1.079 RESID 10 (W): H 9.022 9.022 8.016 1.006 RESID 11 (G): N 112.750 112.750 109.629 3.121 RESID 11 (G): C 171.655 171.655 172.500 -0.845 RESID 11 (G): CA 44.940 44.940 43.305 1.635 RESID 11 (G): H 7.798 7.798 8.311 -0.513 RESID 12 (E): N 117.292 117.292 120.821 -3.529 RESID 12 (E): C 175.810 175.810 175.621 0.189 RESID 12 (E): CA 53.743 53.743 56.062 -2.319 RESID 12 (E): CB 31.361 31.361 30.990 0.371 RESID 12 (E): H 8.223 8.223 8.757 -0.534 RESID 13 (T): N 123.477 123.477 116.459 7.018 RESID 13 (T): C 174.233 174.233 173.329 0.904 RESID 13 (T): CA 61.872 61.872 61.619 0.253 RESID 13 (T): CB 69.374 69.374 70.419 -1.045 RESID 13 (T): H 8.722 8.722 8.485 0.237 RESID 14 (S): N 122.220 122.220 119.293 2.927 RESID 14 (S): C 173.577 173.577 174.033 -0.456 RESID 14 (S): CA 56.934 56.934 58.303 -1.369 RESID 14 (S): CB 64.249 64.249 64.191 0.058 RESID 14 (S): H 9.225 9.225 8.509 0.716 RESID 15 (N): N 125.159 125.159 125.383 -0.224 RESID 15 (N): C 174.673 174.673 174.521 0.152 RESID 15 (N): CA 51.888 51.888 52.859 -0.971 RESID 15 (N): CB 39.777 39.777 38.664 1.113 RESID 15 (N): H 8.745 8.745 8.481 0.264 RESID 16 (N): N 120.330 120.330 123.117 -2.787 RESID 16 (N): C 175.886 175.886 174.820 1.066 RESID 16 (N): CA 52.780 52.780 53.281 -0.501 RESID 16 (N): CB 38.595 38.595 38.963 -0.368 RESID 16 (N): H 8.494 8.494 8.359 0.135 RESID 21 (K): C 176.705 176.705 176.449 0.256 RESID 21 (K): CA 56.683 56.683 56.826 -0.143 RESID 22 (S): N 115.966 115.966 114.011 1.955 RESID 22 (S): C 174.564 174.564 173.238 1.326 RESID 22 (S): CA 58.149 58.149 57.941 0.208 RESID 22 (S): CB 63.308 63.308 64.386 -1.078 RESID 22 (S): H 8.053 8.053 8.126 -0.073 RESID 23 (L): N 123.751 123.751 124.450 -0.699 RESID 23 (L): C 176.968 176.968 176.036 0.932 RESID 23 (L): CA 55.269 55.269 55.062 0.207 RESID 23 (L): CB 42.334 42.334 41.842 0.492 RESID 23 (L): H 8.006 8.006 8.535 -0.529 RESID 24 (N): N 118.937 118.937 119.199 -0.262 RESID 24 (N): C 175.119 175.119 175.853 -0.734 RESID 24 (N): CA 52.993 52.993 53.768 -0.775 RESID 24 (N): CB 38.255 38.255 39.011 -0.756 RESID 24 (N): H 8.136 8.136 8.302 -0.166 RESID 25 (R): N 121.500 121.500 121.960 -0.460 RESID 25 (R): C 175.849 175.849 175.006 0.843 RESID 25 (R): CA 56.368 56.368 55.828 0.540 RESID 25 (R): CB 30.366 30.366 30.925 -0.559 RESID 25 (R): H 8.097 8.097 8.082 0.015 RESID 26 (N): N 119.196 119.196 122.587 -3.391 RESID 26 (N): C 175.122 175.122 173.804 1.318 RESID 26 (N): CA 53.061 53.061 53.635 -0.574 RESID 26 (N): CB 38.291 38.291 40.417 -2.127 RESID 26 (N): H 8.278 8.278 8.526 -0.248 RESID 27 (L): N 122.352 122.352 118.397 3.955 RESID 27 (L): C 176.903 176.903 174.556 2.347 RESID 27 (L): CA 55.326 55.326 55.056 0.270 RESID 27 (L): CB 42.186 42.186 41.616 0.570 RESID 27 (L): H 7.992 7.992 8.328 -0.336 RESID 28 (N): N 118.444 118.444 120.091 -1.647 RESID 28 (N): C 174.754 174.754 174.209 0.545 RESID 28 (N): CA 52.960 52.960 52.860 0.100 RESID 28 (N): CB 38.419 38.419 40.380 -1.961 RESID 28 (N): H 8.216 8.216 8.282 -0.066 RESID 29 (S): N 116.471 116.471 117.004 -0.533 RESID 29 (S): C 172.778 172.778 172.878 -0.100 RESID 29 (S): CA 55.982 55.982 56.944 -0.962 RESID 29 (S): CB 63.179 63.179 64.096 -0.917 RESID 29 (S): H 7.833 7.833 8.116 -0.283 RESID 30 (P): C 176.535 176.535 176.081 0.454 RESID 30 (P): CA 63.458 63.458 63.736 -0.279 RESID 30 (P): CB 31.672 31.672 31.971 -0.299 RESID 31 (N): N 118.189 118.189 115.551 2.638 RESID 31 (N): C 175.075 175.075 173.908 1.167 RESID 31 (N): CA 53.051 53.051 53.437 -0.386 RESID 31 (N): CB 38.277 38.277 38.065 0.212 RESID 31 (N): H 8.231 8.231 8.410 -0.179 RESID 32 (L): N 122.838 122.838 122.622 0.216 RESID 32 (L): C 176.800 176.800 176.250 0.550 RESID 32 (L): CA 55.107 55.107 54.550 0.557 RESID 32 (L): CB 42.291 42.291 43.551 -1.260 RESID 32 (L): H 8.011 8.011 8.243 -0.232 RESID 33 (D): N 120.740 120.740 123.747 -3.007 RESID 33 (D): C 175.863 175.863 176.354 -0.491 RESID 33 (D): CA 54.331 54.331 54.378 -0.047 RESID 33 (D): CB 40.758 40.758 42.010 -1.252 RESID 33 (D): H 8.151 8.151 8.425 -0.274 RESID 34 (K): N 120.746 120.746 120.426 0.320 RESID 34 (K): C 175.912 175.912 175.126 0.786 RESID 34 (K): CA 55.865 55.865 56.538 -0.673 RESID 34 (K): CB 32.738 32.738 33.643 -0.905 RESID 34 (K): H 7.933 7.933 8.307 -0.374 RESID 35 (V): N 121.590 121.590 115.095 6.495 RESID 35 (V): C 175.691 175.691 175.649 0.042 RESID 35 (V): CA 62.186 62.186 62.420 -0.234 RESID 35 (V): CB 32.591 32.591 33.082 -0.491 RESID 35 (V): H 7.995 7.995 8.059 -0.064 RESID 36 (I): N 124.025 124.025 122.728 1.297 RESID 36 (I): C 175.266 175.266 174.582 0.684 RESID 36 (I): CA 60.495 60.495 60.874 -0.379 RESID 36 (I): CB 38.489 38.489 39.536 -1.047 RESID 36 (I): H 8.034 8.034 7.788 0.246 RESID 37 (D): N 125.860 125.860 128.951 -3.091 RESID 37 (D): C 175.014 175.014 176.612 -1.598 RESID 37 (D): CA 53.719 53.719 55.742 -2.023 RESID 37 (D): CB 41.755 41.755 41.349 0.406 RESID 37 (D): H 8.190 8.190 8.747 -0.557 RESID 38 (N): N 120.770 120.770 114.132 6.638 RESID 38 (N): C 174.821 174.821 173.704 1.117 RESID 38 (N): CA 53.157 53.157 53.933 -0.776 RESID 38 (N): CB 38.663 38.663 38.269 0.394 RESID 38 (N): H 8.334 8.334 8.577 -0.243 RESID 39 (T): N 115.976 115.976 111.105 4.871 RESID 39 (T): C 175.226 175.226 173.394 1.832 RESID 39 (T): CA 62.215 62.215 61.526 0.689 RESID 39 (T): CB 69.618 69.618 69.632 -0.014 RESID 39 (T): H 8.508 8.508 7.795 0.713 RESID 40 (G): N 115.818 115.818 114.306 1.512 RESID 40 (G): C 172.862 172.862 172.973 -0.111 RESID 40 (G): CA 46.168 46.168 45.963 0.205 RESID 40 (G): H 8.819 8.819 8.031 0.788 RESID 41 (T): N 119.787 119.787 115.476 4.311 RESID 41 (T): C 172.914 172.914 173.354 -0.440 RESID 41 (T): CA 61.321 61.321 61.397 -0.076 RESID 41 (T): CB 71.499 71.499 71.100 0.399 RESID 41 (T): H 8.117 8.117 8.262 -0.145 RESID 42 (W): N 128.090 128.090 125.989 2.101 RESID 42 (W): C 174.627 174.627 175.404 -0.777 RESID 42 (W): CA 55.122 55.122 57.001 -1.879 RESID 42 (W): CB 31.905 31.905 33.160 -1.255 RESID 42 (W): H 8.178 8.178 8.710 -0.532 RESID 43 (G): N 109.883 109.883 110.881 -0.998 RESID 43 (G): C 172.317 172.317 172.283 0.034 RESID 43 (G): CA 44.176 44.176 44.700 -0.525 RESID 43 (G): H 8.892 8.892 8.511 0.381 RESID 44 (I): N 118.005 118.005 118.581 -0.576 RESID 44 (I): C 173.071 173.071 173.837 -0.766 RESID 44 (I): CA 58.606 58.606 60.327 -1.721 RESID 44 (I): CB 42.130 42.130 42.470 -0.340 RESID 44 (I): H 8.879 8.879 7.876 1.003 RESID 45 (R): N 120.855 120.855 122.053 -1.198 RESID 45 (R): C 174.942 174.942 174.703 0.239 RESID 45 (R): CA 52.889 52.889 54.133 -1.244 RESID 45 (R): CB 33.952 33.952 34.083 -0.131 RESID 45 (R): H 8.708 8.708 9.074 -0.366 RESID 46 (A): N 119.127 119.127 128.020 -8.893 RESID 46 (A): C 175.693 175.693 175.344 0.349 RESID 46 (A): CA 50.620 50.620 52.121 -1.501 RESID 46 (A): CB 21.782 21.782 21.873 -0.091 RESID 46 (A): H 8.419 8.419 8.453 -0.034 RESID 47 (G): N 107.350 107.350 110.571 -3.221 RESID 47 (G): C 171.353 171.353 171.695 -0.342 RESID 47 (G): CA 45.630 45.630 45.638 -0.008 RESID 47 (G): H 7.819 7.819 9.256 -1.437 RESID 48 (Q): N 118.061 118.061 117.032 1.029 RESID 48 (Q): C 173.671 173.671 173.833 -0.162 RESID 48 (Q): CA 54.365 54.365 54.627 -0.262 RESID 48 (Q): CB 32.912 32.912 32.001 0.911 RESID 48 (Q): H 8.483 8.483 7.578 0.905 RESID 49 (Q): N 122.691 122.691 122.099 0.592 RESID 49 (Q): C 173.291 173.291 174.504 -1.213 RESID 49 (Q): CA 54.593 54.593 56.029 -1.435 RESID 49 (Q): CB 30.750 30.750 31.012 -0.262 RESID 49 (Q): H 9.319 9.319 9.079 0.240 RESID 50 (F): N 126.379 126.379 122.123 4.256 RESID 50 (F): C 175.918 175.918 176.095 -0.177 RESID 50 (F): CA 55.013 55.013 56.756 -1.743 RESID 50 (F): CB 39.974 39.974 41.968 -1.994 RESID 50 (F): H 8.781 8.781 9.129 -0.348 RESID 51 (E): N 121.087 121.087 119.477 1.610 RESID 51 (E): C 178.452 178.452 177.040 1.412 RESID 51 (E): CA 60.435 60.435 59.347 1.088 RESID 51 (E): CB 28.686 28.686 29.865 -1.179 RESID 51 (E): H 8.975 8.975 8.910 0.065 RESID 52 (Q): N 111.198 111.198 115.517 -4.319 RESID 52 (Q): C 176.031 176.031 174.639 1.392 RESID 52 (Q): CA 55.836 55.836 55.979 -0.143 RESID 52 (Q): CB 28.617 28.617 30.840 -2.223 RESID 52 (Q): H 7.955 7.955 8.432 -0.477 RESID 53 (G): N 110.800 110.800 105.398 5.402 RESID 53 (G): C 169.076 169.076 172.505 -3.429 RESID 53 (G): CA 45.303 45.303 43.618 1.685 RESID 53 (G): H 6.696 6.696 7.910 -1.214 RESID 54 (R): N 111.857 111.857 117.370 -5.513 RESID 54 (R): C 172.397 172.397 173.856 -1.459 RESID 54 (R): CA 54.227 54.227 55.312 -1.085 RESID 54 (R): CB 31.755 31.755 35.133 -3.378 RESID 54 (R): H 8.216 8.216 8.903 -0.687 RESID 55 (Y): N 116.379 116.379 122.649 -6.270 RESID 55 (Y): C 175.461 175.461 174.629 0.832 RESID 55 (Y): CA 55.296 55.296 55.430 -0.134 RESID 55 (Y): CB 41.539 41.539 41.908 -0.369 RESID 55 (Y): H 8.477 8.477 8.720 -0.243 RESID 56 (Y): N 114.651 114.651 121.546 -6.895 RESID 56 (Y): C 173.431 173.431 173.421 0.010 RESID 56 (Y): CA 55.886 55.886 57.546 -1.660 RESID 56 (Y): CB 37.595 37.595 41.724 -4.128 RESID 56 (Y): H 8.221 8.221 8.354 -0.133 RESID 57 (A): N 125.460 125.460 127.338 -1.878 RESID 57 (A): C 175.737 175.737 176.328 -0.591 RESID 57 (A): CA 49.148 49.148 50.346 -1.198 RESID 57 (A): CB 20.777 20.777 20.882 -0.105 RESID 57 (A): H 9.034 9.034 8.619 0.415 RESID 58 (T): N 116.923 116.923 116.831 0.092 RESID 58 (T): C 173.462 173.462 173.757 -0.295 RESID 58 (T): CA 61.458 61.458 59.876 1.582 RESID 58 (T): CB 71.683 71.683 70.885 0.798 RESID 58 (T): H 8.907 8.907 8.862 0.045 RESID 59 (Y): N 126.784 126.784 129.246 -2.462 RESID 59 (Y): C 173.954 173.954 174.188 -0.234 RESID 59 (Y): CA 55.682 55.682 55.766 -0.084 RESID 59 (Y): CB 41.320 41.320 40.144 1.176 RESID 59 (Y): H 8.974 8.974 8.218 0.756 RESID 60 (E): N 124.211 124.211 127.193 -2.982 RESID 60 (E): C 173.989 173.989 175.738 -1.749 RESID 60 (E): CA 52.924 52.924 55.247 -2.323 RESID 60 (E): CB 33.742 33.742 32.977 0.765 RESID 60 (E): H 8.049 8.049 8.788 -0.739 RESID 61 (N): N 118.358 118.358 116.053 2.305 RESID 61 (N): C 173.609 173.609 174.104 -0.495 RESID 61 (N): CA 52.281 52.281 53.826 -1.545 RESID 61 (N): H 8.155 8.155 8.565 -0.410 RESID 62 (I): C 174.902 174.902 175.118 -0.216 RESID 62 (I): CA 60.980 60.980 60.560 0.420 RESID 62 (I): CB 40.772 40.772 40.062 0.709 RESID 63 (S): N 121.368 121.368 118.689 2.679 RESID 63 (S): C 173.027 173.027 175.782 -2.755 RESID 63 (S): CA 57.295 57.295 59.776 -2.481 RESID 63 (S): CB 64.306 64.306 63.807 0.499 RESID 63 (S): H 8.339 8.339 8.871 -0.532 RESID 64 (D): N 124.300 124.300 121.091 3.209 RESID 64 (D): C 176.570 176.570 175.766 0.804 RESID 64 (D): CA 53.291 53.291 55.343 -2.052 RESID 64 (D): CB 42.484 42.484 40.159 2.325 RESID 64 (D): H 8.596 8.596 8.543 0.053 RESID 65 (T): N 116.756 116.756 110.288 6.468 RESID 65 (T): C 175.975 175.975 174.169 1.806 RESID 65 (T): CA 61.608 61.608 62.835 -1.227 RESID 65 (T): CB 68.856 68.856 67.391 1.465 RESID 65 (T): H 8.581 8.581 8.050 0.531 RESID 66 (S): N 119.276 119.276 119.482 -0.206 RESID 66 (S): CA 59.728 59.728 60.690 -0.962 RESID 66 (S): CB 63.514 63.514 63.724 -0.210 RESID 66 (S): H 8.492 8.492 8.804 -0.312 RESID 67 (S): C 175.122 175.122 175.422 -0.300 RESID 67 (S): CA 58.554 58.554 58.852 -0.298 RESID 68 (G): N 110.266 110.266 110.383 -0.117 RESID 68 (G): C 173.832 173.832 173.423 0.409 RESID 68 (G): CA 45.207 45.207 44.767 0.440 RESID 68 (G): H 8.184 8.184 8.414 -0.230 RESID 69 (N): N 118.584 118.584 122.405 -3.821 RESID 69 (N): C 174.239 174.239 174.510 -0.271 RESID 69 (N): CA 52.730 52.730 53.084 -0.353 RESID 69 (N): CB 38.938 38.938 39.094 -0.156 RESID 69 (N): H 7.972 7.972 8.515 -0.543 RESID 73 (Q): C 173.610 173.610 173.837 -0.227 RESID 73 (Q): CA 53.449 53.449 54.606 -1.157 RESID 74 (Q): N 123.659 123.659 121.877 1.782 RESID 74 (Q): C 173.276 173.276 173.907 -0.631 RESID 74 (Q): CA 53.544 53.544 54.127 -0.583 RESID 74 (Q): CB 34.344 34.344 32.872 1.472 RESID 74 (Q): H 8.697 8.697 8.408 0.289 RESID 75 (N): N 118.720 118.720 121.996 -3.276 RESID 75 (N): C 173.733 173.733 173.279 0.454 RESID 75 (N): CA 50.269 50.269 53.419 -3.150 RESID 75 (N): CB 40.070 40.070 42.307 -2.237 RESID 75 (N): H 8.295 8.295 8.439 -0.144 RESID 76 (L): N 124.353 124.353 126.478 -2.125 RESID 76 (L): C 174.267 174.267 174.329 -0.062 RESID 76 (L): CA 53.916 53.916 54.170 -0.254 RESID 76 (L): CB 44.633 44.633 45.000 -0.367 RESID 76 (L): H 8.847 8.847 8.139 0.708 RESID 77 (L): N 124.437 124.437 121.821 2.616 RESID 77 (L): C 175.188 175.188 174.644 0.544 RESID 77 (L): CA 52.934 52.934 53.631 -0.697 RESID 77 (L): CB 45.115 45.115 45.638 -0.523 RESID 77 (L): H 9.222 9.222 8.173 1.049 RESID 78 (G): N 107.288 107.288 107.646 -0.358 RESID 78 (G): C 171.733 171.733 172.909 -1.176 RESID 78 (G): CA 44.160 44.160 43.895 0.265 RESID 78 (G): H 9.132 9.132 9.014 0.118 RESID 79 (S): N 117.437 117.437 120.471 -3.034 RESID 79 (S): C 171.279 171.279 172.994 -1.715 RESID 79 (S): CA 57.272 57.272 56.831 0.441 RESID 79 (S): CB 65.596 65.596 65.489 0.107 RESID 79 (S): H 8.210 8.210 8.685 -0.475 RESID 80 (Y): N 122.901 122.901 127.173 -4.272 RESID 80 (Y): C 173.757 173.757 173.664 0.093 RESID 80 (Y): CA 56.243 56.243 57.133 -0.890 RESID 80 (Y): CB 42.570 42.570 41.453 1.117 RESID 80 (Y): H 8.092 8.092 9.323 -1.231 RESID 81 (D): N 122.808 122.808 125.642 -2.834 RESID 81 (D): C 173.607 173.607 173.695 -0.088 RESID 81 (D): CA 52.665 52.665 52.412 0.253 RESID 81 (D): CB 45.787 45.787 44.777 1.010 RESID 81 (D): H 8.268 8.268 8.576 -0.308 RESID 82 (A): N 121.201 121.201 120.436 0.765 RESID 82 (A): C 177.094 177.094 176.540 0.554 RESID 82 (A): CA 49.745 49.745 50.856 -1.111 RESID 82 (A): CB 21.511 21.511 20.227 1.284 RESID 82 (A): H 8.931 8.931 8.095 0.836 RESID 83 (F): N 116.305 116.305 122.269 -5.964 RESID 83 (F): C 176.299 176.299 173.892 2.407 RESID 83 (F): CA 52.664 52.664 56.117 -3.453 RESID 83 (F): CB 42.121 42.121 41.165 0.956 RESID 83 (F): H 7.404 7.404 7.980 -0.576 RESID 84 (L): N 122.208 122.208 121.365 0.843 RESID 84 (L): C 173.599 173.599 174.481 -0.882 RESID 84 (L): CA 51.874 51.874 52.450 -0.576 RESID 84 (L): CB 45.366 45.366 46.098 -0.732 RESID 84 (L): H 9.049 9.049 8.496 0.553 RESID 85 (P): C 175.877 175.877 176.130 -0.253 RESID 85 (P): CA 63.041 63.041 62.890 0.151 RESID 85 (P): CB 31.486 31.486 31.377 0.109 RESID 86 (I): N 119.588 119.588 124.714 -5.126 RESID 86 (I): C 175.749 175.749 175.163 0.586 RESID 86 (I): CA 59.267 59.267 61.259 -1.992 RESID 86 (I): CB 39.835 39.835 40.438 -0.603 RESID 86 (I): H 8.205 8.205 8.174 0.031 RESID 87 (G): N 112.396 112.396 115.569 -3.173 RESID 87 (G): C 174.218 174.218 173.659 0.559 RESID 87 (G): CA 45.692 45.692 45.462 0.230 RESID 87 (G): H 8.364 8.364 8.612 -0.248 RESID 88 (D): N 122.109 122.109 122.621 -0.512 RESID 88 (D): C 175.839 175.839 176.167 -0.328 RESID 88 (D): CA 53.535 53.535 53.273 0.262 RESID 88 (D): CB 41.132 41.132 41.479 -0.347 RESID 88 (D): H 8.249 8.249 7.999 0.250 RESID 89 (N): N 116.308 116.308 115.841 0.467 RESID 89 (N): C 175.100 175.100 174.128 0.972 RESID 89 (N): CA 53.922 53.922 54.537 -0.615 RESID 89 (N): CB 38.183 38.183 37.091 1.092 RESID 89 (N): H 8.449 8.449 8.978 -0.529 RESID 90 (N): N 115.987 115.987 113.799 2.188 RESID 90 (N): C 173.909 173.909 175.187 -1.278 RESID 90 (N): CA 54.386 54.386 53.952 0.434 RESID 90 (N): CB 37.657 37.657 40.319 -2.662 RESID 90 (N): H 8.477 8.477 8.402 0.075 RESID 91 (T): N 116.991 116.991 115.026 1.965 RESID 91 (T): C 173.763 173.763 174.183 -0.420 RESID 91 (T): CA 62.170 62.170 63.039 -0.869 RESID 91 (T): CB 68.706 68.706 69.605 -0.899 RESID 91 (T): H 7.600 7.600 7.744 -0.144 RESID 92 (K): N 124.349 124.349 123.075 1.274 RESID 92 (K): C 175.815 175.815 176.544 -0.729 RESID 92 (K): CA 54.406 54.406 55.392 -0.986 RESID 92 (K): CB 34.498 34.498 33.983 0.515 RESID 92 (K): H 9.249 9.249 8.522 0.727 RESID 93 (L): N 123.462 123.462 128.439 -4.977 RESID 93 (L): C 176.260 176.260 175.801 0.459 RESID 93 (L): CA 53.829 53.829 55.345 -1.516 RESID 93 (L): CB 43.614 43.614 42.150 1.464 RESID 93 (L): H 8.650 8.650 8.378 0.272 RESID 94 (F): N 119.497 119.497 122.259 -2.762 RESID 94 (F): C 173.154 173.154 175.225 -2.071 RESID 94 (F): CA 55.136 55.136 54.260 0.876 RESID 94 (F): CB 44.093 44.093 42.087 2.006 RESID 94 (F): H 8.485 8.485 7.282 1.203 RESID 95 (G): N 105.945 105.945 106.924 -0.979 RESID 95 (G): C 171.815 171.815 172.671 -0.856 RESID 95 (G): CA 44.382 44.382 45.541 -1.159 RESID 95 (G): H 8.256 8.256 8.276 -0.020 RESID 96 (G): N 110.432 110.432 110.271 0.161 RESID 96 (G): C 171.826 171.826 172.001 -0.175 RESID 96 (G): CA 46.886 46.886 45.994 0.892 RESID 96 (G): H 9.005 9.005 8.676 0.329 RESID 97 (A): N 117.509 117.509 121.441 -3.932 RESID 97 (A): C 176.928 176.928 175.041 1.887 RESID 97 (A): CA 49.401 49.401 50.289 -0.888 RESID 97 (A): CB 23.425 23.425 22.756 0.668 RESID 97 (A): H 8.039 8.039 8.334 -0.295 RESID 98 (T): N 118.891 118.891 113.770 5.121 RESID 98 (T): C 172.492 172.492 173.256 -0.764 RESID 98 (T): CA 61.730 61.730 59.987 1.743 RESID 98 (T): CB 73.046 73.046 70.817 2.229 RESID 98 (T): H 8.379 8.379 8.295 0.084 RESID 99 (L): N 124.958 124.958 121.462 3.496 RESID 99 (L): C 175.753 175.753 174.756 0.997 RESID 99 (L): CA 53.474 53.474 54.298 -0.824 RESID 99 (L): CB 47.243 47.243 45.209 2.034 RESID 99 (L): H 8.880 8.880 8.489 0.391 RESID 100 (G): N 106.645 106.645 109.664 -3.019 RESID 100 (G): C 169.886 169.886 172.091 -2.205 RESID 100 (G): CA 46.631 46.631 44.890 1.741 RESID 100 (G): H 8.635 8.635 8.880 -0.245 RESID 101 (L): N 121.823 121.823 119.576 2.247 RESID 101 (L): C 174.876 174.876 174.628 0.248 RESID 101 (L): CA 53.071 53.071 54.715 -1.644 RESID 101 (L): CB 46.646 46.646 47.005 -0.359 RESID 101 (L): H 9.088 9.088 8.771 0.317 RESID 102 (V): N 118.857 118.857 124.608 -5.751 RESID 102 (V): C 174.015 174.015 173.804 0.211 RESID 102 (V): CA 59.666 59.666 59.947 -0.281 RESID 102 (V): CB 35.406 35.406 35.141 0.265 RESID 102 (V): H 8.291 8.291 8.845 -0.554 RESID 103 (K): N 126.552 126.552 127.535 -0.983 RESID 103 (K): C 174.712 174.712 174.362 0.350 RESID 103 (K): CA 54.433 54.433 53.928 0.505 RESID 103 (K): CB 35.733 35.733 36.525 -0.791 RESID 103 (K): H 9.141 9.141 8.174 0.967 RESID 104 (L): N 129.605 129.605 124.749 4.856 RESID 104 (L): C 175.344 175.344 174.802 0.542 RESID 104 (L): CA 53.492 53.492 54.042 -0.550 RESID 104 (L): CB 45.004 45.004 45.674 -0.670 RESID 104 (L): H 8.921 8.921 8.210 0.711 RESID 105 (E): C 174.715 174.715 175.123 -0.408 RESID 105 (E): CA 54.626 54.626 55.289 -0.663 RESID 105 (E): CB 33.055 33.055 32.269 0.786 RESID 106 (Q): N 121.991 121.991 123.175 -1.184 RESID 106 (Q): C 175.002 175.002 175.896 -0.894 RESID 106 (Q): CA 54.679 54.679 55.456 -0.777 RESID 106 (Q): CB 30.252 30.252 29.833 0.419 RESID 106 (Q): H 8.532 8.532 8.721 -0.189 RESID 107 (D): N 123.884 123.884 120.282 3.602 RESID 107 (D): C 176.352 176.352 177.841 -1.489 RESID 107 (D): CA 54.108 54.108 56.041 -1.933 RESID 107 (D): CB 41.448 41.448 40.906 0.542 RESID 107 (D): H 8.414 8.414 8.573 -0.159 RESID 108 (G): N 110.294 110.294 108.470 1.824 RESID 108 (G): C 174.111 174.111 175.068 -0.957 RESID 108 (G): CA 44.992 44.992 45.183 -0.191 RESID 108 (G): H 8.226 8.226 8.536 -0.310 RESID 109 (K): N 121.045 121.045 120.694 0.351 RESID 109 (K): C 176.988 176.988 176.400 0.588 RESID 109 (K): CA 56.243 56.243 56.336 -0.093 RESID 109 (K): CB 31.957 31.957 33.032 -1.075 RESID 109 (K): H 8.130 8.130 8.308 -0.178 RESID 110 (G): N 109.975 109.975 108.308 1.667 RESID 110 (G): C 173.856 173.856 173.905 -0.049 RESID 110 (G): CA 44.969 44.969 44.913 0.056 RESID 110 (G): H 8.313 8.313 8.106 0.207 RESID 111 (F): N 119.873 119.873 121.269 -1.396 RESID 111 (F): C 175.195 175.195 176.204 -1.009 RESID 111 (F): CA 57.334 57.334 57.180 0.154 RESID 111 (F): CB 39.311 39.311 40.574 -1.263 RESID 111 (F): H 7.848 7.848 8.068 -0.220 RESID 112 (K): N 122.900 122.900 124.655 -1.755 RESID 112 (K): C 175.898 175.898 176.160 -0.262 RESID 112 (K): CA 55.928 55.928 56.617 -0.689 RESID 112 (K): CB 32.741 32.741 31.321 1.420 RESID 112 (K): H 8.073 8.073 7.997 0.076 RESID 113 (R): N 123.302 123.302 120.822 2.480 RESID 113 (R): C 175.762 175.762 174.613 1.149 RESID 113 (R): CA 55.877 55.877 56.854 -0.977 RESID 113 (R): CB 30.678 30.678 31.069 -0.391 RESID 113 (R): H 8.277 8.277 8.228 0.049 RESID 114 (D): N 122.193 122.193 119.983 2.210 RESID 114 (D): C 175.875 175.875 175.969 -0.094 RESID 114 (D): CA 54.219 54.219 54.364 -0.145 RESID 114 (D): CB 41.279 41.279 41.892 -0.613 RESID 114 (D): H 8.300 8.300 8.029 0.271 RESID 115 (S): N 114.844 114.844 117.998 -3.154 RESID 115 (S): C 173.567 173.567 175.446 -1.879 RESID 115 (S): CA 57.538 57.538 61.368 -3.830 RESID 115 (S): CB 64.306 64.306 62.880 1.426 RESID 115 (S): H 8.071 8.071 8.854 -0.783 RESID 116 (D): N 122.371 122.371 121.039 1.332 RESID 116 (D): C 175.096 175.096 175.079 0.017 RESID 116 (D): CA 53.960 53.960 56.899 -2.939 RESID 116 (D): CB 42.394 42.394 40.752 1.643 RESID 116 (D): H 8.400 8.400 8.400 0.000 RESID 117 (V): N 120.462 120.462 119.199 1.263 RESID 117 (V): C 175.349 175.349 175.170 0.179 RESID 117 (V): CA 60.785 60.785 60.825 -0.041 RESID 117 (V): CB 33.507 33.507 35.320 -1.813 RESID 117 (V): H 8.014 8.014 8.133 -0.119 RESID 118 (G): N 112.807 112.807 113.048 -0.241 RESID 118 (G): C 172.079 172.079 172.075 0.004 RESID 118 (G): CA 43.255 43.255 44.822 -1.567 RESID 118 (G): H 8.871 8.871 8.174 0.697 RESID 119 (Y): N 117.704 117.704 125.884 -8.180 RESID 119 (Y): C 175.024 175.024 174.485 0.539 RESID 119 (Y): CA 55.968 55.968 57.747 -1.779 RESID 119 (Y): CB 41.089 41.089 38.926 2.163 RESID 119 (Y): H 8.406 8.406 8.789 -0.383 RESID 120 (A): N 122.050 122.050 130.040 -7.990 RESID 120 (A): C 175.218 175.218 175.567 -0.349 RESID 120 (A): CA 49.661 49.661 49.968 -0.307 RESID 120 (A): CB 23.187 23.187 21.611 1.576 RESID 120 (A): H 8.605 8.605 7.627 0.978 RESID 121 (A): N 119.839 119.839 125.439 -5.600 RESID 121 (A): C 175.881 175.881 175.863 0.018 RESID 121 (A): CA 50.340 50.340 52.411 -2.071 RESID 121 (A): CB 22.465 22.465 21.910 0.555 RESID 121 (A): H 8.476 8.476 8.071 0.405 RESID 122 (G): N 107.807 107.807 108.255 -0.448 RESID 122 (G): C 171.191 171.191 172.062 -0.871 RESID 122 (G): CA 46.065 46.065 45.911 0.154 RESID 122 (G): H 8.931 8.931 8.403 0.528 RESID 123 (L): N 118.400 118.400 119.988 -1.588 RESID 123 (L): C 174.684 174.684 174.494 0.190 RESID 123 (L): CA 53.227 53.227 54.019 -0.791 RESID 123 (L): CB 48.385 48.385 47.082 1.303 RESID 123 (L): H 8.351 8.351 8.213 0.138 RESID 124 (Q): N 113.455 113.455 116.921 -3.466 RESID 124 (Q): C 173.895 173.895 173.806 0.089 RESID 124 (Q): CA 54.004 54.004 54.994 -0.990 RESID 124 (Q): CB 28.135 28.135 32.581 -4.446 RESID 124 (Q): H 8.159 8.159 8.367 -0.208 RESID 125 (A): N 118.711 118.711 120.044 -1.333 RESID 125 (A): C 174.962 174.962 174.955 0.007 RESID 125 (A): CA 50.796 50.796 52.877 -2.081 RESID 125 (A): CB 22.006 22.006 21.497 0.510 RESID 125 (A): H 8.638 8.638 8.430 0.208 RESID 126 (G): N 103.783 103.783 107.188 -3.405 RESID 126 (G): C 170.390 170.390 171.174 -0.784 RESID 126 (G): CA 46.410 46.410 44.876 1.534 RESID 126 (G): H 7.103 7.103 7.437 -0.334 RESID 127 (I): N 118.306 118.306 114.466 3.840 RESID 127 (I): C 172.353 172.353 173.903 -1.550 RESID 127 (I): CA 58.593 58.593 60.282 -1.689 RESID 127 (I): CB 42.164 42.164 41.304 0.860 RESID 127 (I): H 8.564 8.564 7.618 0.946 RESID 128 (L): N 129.339 129.339 126.932 2.407 RESID 128 (L): C 173.613 173.613 175.672 -2.059 RESID 128 (L): CA 53.528 53.528 54.178 -0.650 RESID 128 (L): CB 46.804 46.804 43.096 3.708 RESID 128 (L): H 9.236 9.236 8.300 0.936 RESID 129 (Q): N 126.801 126.801 127.458 -0.657 RESID 129 (Q): C 175.093 175.093 174.812 0.281 RESID 129 (Q): CA 53.194 53.194 54.196 -1.002 RESID 129 (Q): CB 30.947 30.947 31.366 -0.419 RESID 129 (Q): H 9.352 9.352 9.278 0.074 RESID 130 (E): N 126.822 126.822 125.017 1.805 RESID 130 (E): C 176.651 176.651 175.123 1.528 RESID 130 (E): CA 56.181 56.181 55.333 0.848 RESID 130 (E): CB 27.761 27.761 31.490 -3.729 RESID 130 (E): H 8.518 8.518 8.241 0.277 RESID 131 (L): N 126.031 126.031 123.088 2.943 RESID 131 (L): C 176.044 176.044 176.960 -0.916 RESID 131 (L): CA 55.175 55.175 56.325 -1.150 RESID 131 (L): CB 43.855 43.855 43.367 0.488 RESID 131 (L): H 8.708 8.708 8.299 0.409 RESID 132 (S): N 113.049 113.049 111.975 1.074 RESID 132 (S): C 174.092 174.092 173.717 0.375 RESID 132 (S): CA 55.993 55.993 57.848 -1.855 RESID 132 (S): CB 64.945 64.945 63.726 1.219 RESID 132 (S): H 8.282 8.282 7.638 0.644 RESID 133 (K): C 176.346 176.346 175.333 1.013 RESID 133 (K): CA 58.497 58.497 56.066 2.431 RESID 133 (K): CB 31.009 31.009 30.381 0.628 RESID 134 (N): N 110.795 110.795 116.076 -5.281 RESID 134 (N): C 173.897 173.897 173.306 0.591 RESID 134 (N): CA 53.578 53.578 53.451 0.127 RESID 134 (N): CB 40.830 40.830 40.787 0.043 RESID 134 (N): H 7.761 7.761 8.234 -0.473 RESID 135 (A): N 122.181 122.181 119.742 2.439 RESID 135 (A): C 176.250 176.250 175.363 0.887 RESID 135 (A): CA 51.157 51.157 50.837 0.320 RESID 135 (A): CB 22.133 22.133 22.258 -0.125 RESID 135 (A): H 7.562 7.562 8.183 -0.621 RESID 136 (S): N 114.617 114.617 112.217 2.400 RESID 136 (S): C 172.507 172.507 172.580 -0.073 RESID 136 (S): CA 56.164 56.164 57.496 -1.332 RESID 136 (S): CB 66.255 66.255 66.326 -0.071 RESID 136 (S): H 8.717 8.717 8.387 0.330 RESID 137 (I): N 114.495 114.495 114.390 0.105 RESID 137 (I): C 173.136 173.136 174.191 -1.055 RESID 137 (I): CA 58.420 58.420 60.007 -1.587 RESID 137 (I): CB 42.700 42.700 41.782 0.918 RESID 137 (I): H 8.592 8.592 9.034 -0.442 RESID 138 (E): N 122.016 122.016 123.403 -1.387 RESID 138 (E): C 173.792 173.792 175.481 -1.689 RESID 138 (E): CA 53.537 53.537 53.309 0.228 RESID 138 (E): CB 35.118 35.118 33.989 1.129 RESID 138 (E): H 8.902 8.902 8.467 0.435 RESID 139 (G): N 107.847 107.847 104.946 2.901 RESID 139 (G): C 171.817 171.817 172.773 -0.956 RESID 139 (G): CA 44.070 44.070 45.670 -1.600 RESID 139 (G): H 8.485 8.485 8.007 0.478 RESID 140 (G): N 108.290 108.290 108.799 -0.509 RESID 140 (G): C 169.172 169.172 172.258 -3.086 RESID 140 (G): CA 45.714 45.714 46.061 -0.347 RESID 140 (G): H 7.841 7.841 8.548 -0.707 RESID 141 (Y): N 119.674 119.674 118.713 0.961 RESID 141 (Y): C 173.643 173.643 174.710 -1.067 RESID 141 (Y): CA 55.179 55.179 56.090 -0.911 RESID 141 (Y): CB 43.144 43.144 42.896 0.248 RESID 141 (Y): H 8.726 8.726 8.708 0.018 RESID 142 (R): N 125.021 125.021 119.798 5.223 RESID 142 (R): C 173.533 173.533 173.672 -0.139 RESID 142 (R): CA 53.813 53.813 54.368 -0.555 RESID 142 (R): CB 33.239 33.239 34.007 -0.768 RESID 142 (R): H 8.502 8.502 7.851 0.651 RESID 143 (Y): N 128.805 128.805 123.122 5.683 RESID 143 (Y): C 173.475 173.475 174.830 -1.355 RESID 143 (Y): CA 56.428 56.428 56.110 0.318 RESID 143 (Y): CB 41.642 41.642 40.669 0.973 RESID 143 (Y): H 8.978 8.978 9.248 -0.270 RESID 144 (L): N 125.513 125.513 122.668 2.845 RESID 144 (L): C 175.370 175.370 175.353 0.017 RESID 144 (L): CA 52.893 52.893 54.088 -1.195 RESID 144 (L): CB 45.924 45.924 46.245 -0.321 RESID 144 (L): H 8.117 8.117 8.559 -0.442 RESID 145 (R): N 122.193 122.193 121.694 0.499 RESID 145 (R): C 175.452 175.452 174.960 0.492 RESID 145 (R): CA 54.077 54.077 54.868 -0.791 RESID 145 (R): CB 31.377 31.377 33.484 -2.107 RESID 145 (R): H 8.810 8.810 8.951 -0.141 RESID 146 (T): C 172.708 172.708 174.072 -1.364 RESID 146 (T): CA 59.117 59.117 61.532 -2.415 RESID 146 (T): CB 70.345 70.345 69.792 0.553 RESID 147 (N): N 120.236 120.236 120.900 -0.664 RESID 147 (N): C 175.341 175.341 174.072 1.269 RESID 147 (N): CA 51.880 51.880 52.026 -0.146 RESID 147 (N): CB 38.462 38.462 40.462 -2.000 RESID 147 (N): H 8.259 8.259 8.369 -0.110 RESID 148 (A): N 124.724 124.724 123.207 1.517 RESID 148 (A): C 176.378 176.378 176.433 -0.055 RESID 148 (A): CA 52.179 52.179 53.092 -0.913 RESID 148 (A): CB 18.626 18.626 18.756 -0.130 RESID 148 (A): H 8.256 8.256 8.448 -0.192 RESID 149 (S): N 115.670 115.670 113.709 1.961 RESID 149 (S): C 174.123 174.123 174.258 -0.135 RESID 149 (S): CA 57.281 57.281 59.133 -1.853 RESID 149 (S): CB 64.685 64.685 63.007 1.678 RESID 149 (S): H 8.372 8.372 8.595 -0.223 RESID 150 (T): N 115.292 115.292 115.257 0.035 RESID 150 (T): C 173.858 173.858 174.193 -0.335 RESID 150 (T): CA 61.189 61.189 61.384 -0.195 RESID 150 (T): CB 69.105 69.105 68.217 0.888 RESID 150 (T): H 8.228 8.228 8.206 0.022 RESID 151 (E): N 123.244 123.244 125.751 -2.507 RESID 151 (E): C 176.121 176.121 175.829 0.292 RESID 151 (E): CA 56.002 56.002 56.237 -0.235 RESID 151 (E): CB 29.931 29.931 29.754 0.177 RESID 151 (E): H 8.186 8.186 8.460 -0.274 RESID 152 (M): N 121.600 121.600 125.311 -3.711 RESID 152 (M): C 175.810 175.810 175.386 0.424 RESID 152 (M): CA 55.254 55.254 55.344 -0.090 RESID 152 (M): CB 33.247 33.247 34.239 -0.991 RESID 152 (M): H 8.248 8.248 8.549 -0.301 RESID 153 (T): N 117.486 117.486 116.433 1.053 RESID 153 (T): C 172.907 172.907 173.703 -0.796 RESID 153 (T): CA 59.365 59.365 58.491 0.874 RESID 153 (T): CB 69.366 69.366 69.256 0.110 RESID 153 (T): H 8.113 8.113 8.255 -0.142 RESID 156 (G): C 174.620 174.620 172.986 1.634 RESID 156 (G): CA 45.280 45.280 44.943 0.337 RESID 157 (G): N 109.059 109.059 108.882 0.177 RESID 157 (G): C 173.801 173.801 173.203 0.598 RESID 157 (G): CA 44.929 44.929 44.768 0.161 RESID 157 (G): H 8.175 8.175 8.286 -0.111 RESID 158 (N): N 118.630 118.630 119.653 -1.023 RESID 158 (N): C 175.025 175.025 174.602 0.423 RESID 158 (N): CA 52.791 52.791 53.251 -0.460 RESID 158 (N): CB 38.532 38.532 39.283 -0.751 RESID 158 (N): H 8.114 8.114 8.412 -0.298 RESID 159 (K): N 121.755 121.755 121.458 0.297 RESID 159 (K): C 176.361 176.361 176.803 -0.442 RESID 159 (K): CA 56.472 56.472 56.334 0.138 RESID 159 (K): CB 32.403 32.403 32.535 -0.132 RESID 159 (K): H 8.169 8.169 8.496 -0.327 RESID 160 (L): N 123.084 123.084 121.988 1.096 RESID 160 (L): C 177.408 177.408 177.777 -0.369 RESID 160 (L): CA 55.162 55.162 55.334 -0.172 RESID 160 (L): CB 42.690 42.690 42.304 0.386 RESID 160 (L): H 8.173 8.173 8.096 0.077 RESID 161 (G): N 109.180 109.180 106.324 2.856 RESID 161 (G): C 173.574 173.574 172.865 0.709 RESID 161 (G): CA 44.877 44.877 44.457 0.420 RESID 161 (G): H 8.117 8.117 7.833 0.284 RESID 162 (S): N 115.719 115.719 116.972 -1.253 RESID 162 (S): C 173.715 173.715 174.431 -0.716 RESID 162 (S): CA 57.965 57.965 57.498 0.467 RESID 162 (S): CB 63.856 63.856 64.012 -0.156 RESID 162 (S): H 8.064 8.064 8.313 -0.249 RESID 163 (L): N 123.433 123.433 126.100 -2.667 RESID 163 (L): C 175.609 175.609 176.294 -0.685 RESID 163 (L): CA 54.385 54.385 55.175 -0.790 RESID 163 (L): CB 43.046 43.046 42.812 0.234 RESID 163 (L): H 8.282 8.282 8.493 -0.211 RESID 164 (D): N 122.223 122.223 124.604 -2.381 RESID 164 (D): C 175.122 175.122 174.930 0.192 RESID 164 (D): CA 53.400 53.400 53.791 -0.391 RESID 164 (D): CB 41.200 41.200 41.618 -0.418 RESID 164 (D): H 8.356 8.356 8.483 -0.127 RESID 167 (S): C 172.472 172.472 173.092 -0.620 RESID 167 (S): CA 56.760 56.760 57.718 -0.958 RESID 168 (S): N 115.939 115.939 116.077 -0.138 RESID 168 (S): C 173.318 173.318 173.078 0.240 RESID 168 (S): CA 56.763 56.763 57.381 -0.618 RESID 168 (S): CB 65.286 65.286 64.578 0.708 RESID 168 (S): H 8.678 8.678 8.607 0.071 RESID 169 (S): C 172.500 172.500 172.936 -0.436 RESID 169 (S): CA 56.569 56.569 57.503 -0.934 RESID 169 (S): CB 65.738 65.738 63.955 1.784 RESID 170 (Q): N 122.951 122.951 121.177 1.774 RESID 170 (Q): C 174.697 174.697 174.245 0.452 RESID 170 (Q): CA 54.038 54.038 54.467 -0.429 RESID 170 (Q): CB 32.383 32.383 32.375 0.008 RESID 170 (Q): H 8.745 8.745 8.042 0.703 RESID 171 (F): N 125.628 125.628 120.827 4.801 RESID 171 (F): C 174.628 174.628 174.647 -0.019 RESID 171 (F): CA 56.200 56.200 56.267 -0.067 RESID 171 (F): CB 41.552 41.552 42.217 -0.665 RESID 171 (F): H 7.771 7.771 8.606 -0.835 RESID 172 (Y): N 121.558 121.558 120.718 0.840 RESID 172 (Y): C 171.727 171.727 173.710 -1.983 RESID 172 (Y): CA 56.046 56.046 57.031 -0.985 RESID 172 (Y): CB 42.439 42.439 42.418 0.021 RESID 172 (Y): H 8.696 8.696 9.226 -0.530 RESID 173 (L): N 119.230 119.230 124.642 -5.412 RESID 173 (L): C 176.352 176.352 173.750 2.602 RESID 173 (L): CA 52.743 52.743 54.235 -1.492 RESID 173 (L): CB 46.537 46.537 46.026 0.511 RESID 173 (L): H 8.971 8.971 7.823 1.148 RESID 174 (G): N 107.248 107.248 109.451 -2.203 RESID 174 (G): C 170.680 170.680 171.338 -0.658 RESID 174 (G): CA 44.920 44.920 45.050 -0.130 RESID 174 (G): H 9.085 9.085 8.585 0.500 RESID 175 (A): N 121.461 121.461 120.429 1.032 RESID 175 (A): C 174.546 174.546 175.265 -0.719 RESID 175 (A): CA 50.312 50.312 49.712 0.600 RESID 175 (A): CB 21.643 21.643 22.476 -0.833 RESID 175 (A): H 8.575 8.575 8.012 0.563 RESID 176 (N): N 117.370 117.370 116.691 0.679 RESID 176 (N): C 173.370 173.370 173.046 0.324 RESID 176 (N): CA 51.599 51.599 53.735 -2.136 RESID 176 (N): CB 41.957 41.957 42.628 -0.671 RESID 176 (N): H 8.762 8.762 8.578 0.184 RESID 177 (Y): N 122.724 122.724 127.399 -4.675 RESID 177 (Y): C 173.924 173.924 174.336 -0.412 RESID 177 (Y): CA 56.438 56.438 56.334 0.104 RESID 177 (Y): CB 42.401 42.401 40.338 2.063 RESID 177 (Y): H 9.570 9.570 8.626 0.944 RESID 178 (K): N 127.067 127.067 126.632 0.435 RESID 178 (K): C 174.336 174.336 174.331 0.005 RESID 178 (K): CA 54.243 54.243 54.800 -0.557 RESID 178 (K): CB 33.951 33.951 32.912 1.039 RESID 178 (K): H 8.284 8.284 7.320 0.964 N HA C CA CB H RESID 4 (N): 4.569 ----- 0.425 -0.532 -2.248 0.143 RESID 5 (F): -3.814 ----- -1.342 -1.289 -0.983 0.535 RESID 6 (V): -6.563 ----- -0.143 -2.552 0.767 0.502 RESID 7 (G): -5.650 ----- -0.970 1.021 ----- -0.175 RESID 8 (L): 0.006 ----- 0.861 -1.440 0.467 0.794 RESID 9 (T): 0.211 ----- 0.607 -2.033 -0.436 1.197 RESID 10 (W): 1.928 ----- 0.419 0.664 1.079 1.006 RESID 11 (G): 3.121 ----- -0.845 1.635 ----- -0.513 RESID 12 (E): -3.529 ----- 0.189 -2.319 0.371 -0.534 RESID 13 (T): 7.018 ----- 0.904 0.253 -1.045 0.237 RESID 14 (S): 2.927 ----- -0.456 -1.369 0.058 0.716 RESID 15 (N): -0.224 ----- 0.152 -0.971 1.113 0.264 RESID 16 (N): -2.787 ----- 1.066 -0.501 -0.368 0.135 RESID 21 (K): ----- ----- 0.256 -0.143 ----- ----- RESID 22 (S): 1.955 ----- 1.326 0.208 -1.078 -0.073 RESID 23 (L): -0.699 ----- 0.932 0.207 0.492 -0.529 RESID 24 (N): -0.262 ----- -0.734 -0.775 -0.756 -0.166 RESID 25 (R): -0.460 ----- 0.843 0.540 -0.559 0.015 RESID 26 (N): -3.391 ----- 1.318 -0.574 -2.127 -0.248 RESID 27 (L): 3.955 ----- 2.347 0.270 0.570 -0.336 RESID 28 (N): -1.647 ----- 0.545 0.100 -1.961 -0.066 RESID 29 (S): -0.533 ----- -0.100 -0.962 -0.917 -0.283 RESID 30 (P): ----- ----- 0.454 -0.279 -0.299 ----- RESID 31 (N): 2.638 ----- 1.167 -0.386 0.212 -0.179 RESID 32 (L): 0.216 ----- 0.550 0.557 -1.260 -0.232 RESID 33 (D): -3.007 ----- -0.491 -0.047 -1.252 -0.274 RESID 34 (K): 0.320 ----- 0.786 -0.673 -0.905 -0.374 RESID 35 (V): 6.495 ----- 0.042 -0.234 -0.491 -0.064 RESID 36 (I): 1.297 ----- 0.684 -0.379 -1.047 0.246 RESID 37 (D): -3.091 ----- -1.598 -2.023 0.406 -0.557 RESID 38 (N): 6.638 ----- 1.117 -0.776 0.394 -0.243 RESID 39 (T): 4.871 ----- 1.832 0.689 -0.014 0.713 RESID 40 (G): 1.512 ----- -0.111 0.205 ----- 0.788 RESID 41 (T): 4.311 ----- -0.440 -0.076 0.399 -0.145 RESID 42 (W): 2.101 ----- -0.777 -1.879 -1.255 -0.532 RESID 43 (G): -0.998 ----- 0.034 -0.525 ----- 0.381 RESID 44 (I): -0.576 ----- -0.766 -1.721 -0.340 1.003 RESID 45 (R): -1.198 ----- 0.239 -1.244 -0.131 -0.366 RESID 46 (A): -8.893 ----- 0.349 -1.501 -0.091 -0.034 RESID 47 (G): -3.221 ----- -0.342 -0.008 ----- -1.437 RESID 48 (Q): 1.029 ----- -0.162 -0.262 0.911 0.905 RESID 49 (Q): 0.592 ----- -1.213 -1.435 -0.262 0.240 RESID 50 (F): 4.256 ----- -0.177 -1.743 -1.994 -0.348 RESID 51 (E): 1.610 ----- 1.412 1.088 -1.179 0.065 RESID 52 (Q): -4.319 ----- 1.392 -0.143 -2.223 -0.477 RESID 53 (G): 5.402 ----- -3.429 1.685 ----- -1.214 RESID 54 (R): -5.513 ----- -1.459 -1.085 -3.378 -0.687 RESID 55 (Y): -6.270 ----- 0.832 -0.134 -0.369 -0.243 RESID 56 (Y): -6.895 ----- 0.010 -1.660 -4.128 -0.133 RESID 57 (A): -1.878 ----- -0.591 -1.198 -0.105 0.415 RESID 58 (T): 0.092 ----- -0.295 1.582 0.798 0.045 RESID 59 (Y): -2.462 ----- -0.234 -0.084 1.176 0.756 RESID 60 (E): -2.982 ----- -1.749 -2.323 0.765 -0.739 RESID 61 (N): 2.305 ----- -0.495 -1.545 ----- -0.410 RESID 62 (I): ----- ----- -0.216 0.420 0.709 ----- RESID 63 (S): 2.679 ----- -2.755 -2.481 0.499 -0.532 RESID 64 (D): 3.209 ----- 0.804 -2.052 2.325 0.053 RESID 65 (T): 6.468 ----- 1.806 -1.227 1.465 0.531 RESID 66 (S): -0.206 ----- ----- -0.962 -0.210 -0.312 RESID 67 (S): ----- ----- -0.300 -0.298 ----- ----- RESID 68 (G): -0.117 ----- 0.409 0.440 ----- -0.230 RESID 69 (N): -3.821 ----- -0.271 -0.353 -0.156 -0.543 RESID 73 (Q): ----- ----- -0.227 -1.157 ----- ----- RESID 74 (Q): 1.782 ----- -0.631 -0.583 1.472 0.289 RESID 75 (N): -3.276 ----- 0.454 -3.150 -2.237 -0.144 RESID 76 (L): -2.125 ----- -0.062 -0.254 -0.367 0.708 RESID 77 (L): 2.616 ----- 0.544 -0.697 -0.523 1.049 RESID 78 (G): -0.358 ----- -1.176 0.265 ----- 0.118 RESID 79 (S): -3.034 ----- -1.715 0.441 0.107 -0.475 RESID 80 (Y): -4.272 ----- 0.093 -0.890 1.117 -1.231 RESID 81 (D): -2.834 ----- -0.088 0.253 1.010 -0.308 RESID 82 (A): 0.765 ----- 0.554 -1.111 1.284 0.836 RESID 83 (F): -5.964 ----- 2.407 -3.453 0.956 -0.576 RESID 84 (L): 0.843 ----- -0.882 -0.576 -0.732 0.553 RESID 85 (P): ----- ----- -0.253 0.151 0.109 ----- RESID 86 (I): -5.126 ----- 0.586 -1.992 -0.603 0.031 RESID 87 (G): -3.173 ----- 0.559 0.230 ----- -0.248 RESID 88 (D): -0.512 ----- -0.328 0.262 -0.347 0.250 RESID 89 (N): 0.467 ----- 0.972 -0.615 1.092 -0.529 RESID 90 (N): 2.188 ----- -1.278 0.434 -2.662 0.075 RESID 91 (T): 1.965 ----- -0.420 -0.869 -0.899 -0.144 RESID 92 (K): 1.274 ----- -0.729 -0.986 0.515 0.727 RESID 93 (L): -4.977 ----- 0.459 -1.516 1.464 0.272 RESID 94 (F): -2.762 ----- -2.071 0.876 2.006 1.203 RESID 95 (G): -0.979 ----- -0.856 -1.159 ----- -0.020 RESID 96 (G): 0.161 ----- -0.175 0.892 ----- 0.329 RESID 97 (A): -3.932 ----- 1.887 -0.888 0.668 -0.295 RESID 98 (T): 5.121 ----- -0.764 1.743 2.229 0.084 RESID 99 (L): 3.496 ----- 0.997 -0.824 2.034 0.391 RESID 100 (G): -3.019 ----- -2.205 1.741 ----- -0.245 RESID 101 (L): 2.247 ----- 0.248 -1.644 -0.359 0.317 RESID 102 (V): -5.751 ----- 0.211 -0.281 0.265 -0.554 RESID 103 (K): -0.983 ----- 0.350 0.505 -0.791 0.967 RESID 104 (L): 4.856 ----- 0.542 -0.550 -0.670 0.711 RESID 105 (E): ----- ----- -0.408 -0.663 0.786 ----- RESID 106 (Q): -1.184 ----- -0.894 -0.777 0.419 -0.189 RESID 107 (D): 3.602 ----- -1.489 -1.933 0.542 -0.159 RESID 108 (G): 1.824 ----- -0.957 -0.191 ----- -0.310 RESID 109 (K): 0.351 ----- 0.588 -0.093 -1.075 -0.178 RESID 110 (G): 1.667 ----- -0.049 0.056 ----- 0.207 RESID 111 (F): -1.396 ----- -1.009 0.154 -1.263 -0.220 RESID 112 (K): -1.755 ----- -0.262 -0.689 1.420 0.076 RESID 113 (R): 2.480 ----- 1.149 -0.977 -0.391 0.049 RESID 114 (D): 2.210 ----- -0.094 -0.145 -0.613 0.271 RESID 115 (S): -3.154 ----- -1.879 -3.830 1.426 -0.783 RESID 116 (D): 1.332 ----- 0.017 -2.939 1.643 0.000 RESID 117 (V): 1.263 ----- 0.179 -0.041 -1.813 -0.119 RESID 118 (G): -0.241 ----- 0.004 -1.567 ----- 0.697 RESID 119 (Y): -8.180 ----- 0.539 -1.779 2.163 -0.383 RESID 120 (A): -7.990 ----- -0.349 -0.307 1.576 0.978 RESID 121 (A): -5.600 ----- 0.018 -2.071 0.555 0.405 RESID 122 (G): -0.448 ----- -0.871 0.154 ----- 0.528 RESID 123 (L): -1.588 ----- 0.190 -0.791 1.303 0.138 RESID 124 (Q): -3.466 ----- 0.089 -0.990 -4.446 -0.208 RESID 125 (A): -1.333 ----- 0.007 -2.081 0.510 0.208 RESID 126 (G): -3.405 ----- -0.784 1.534 ----- -0.334 RESID 127 (I): 3.840 ----- -1.550 -1.689 0.860 0.946 RESID 128 (L): 2.407 ----- -2.059 -0.650 3.708 0.936 RESID 129 (Q): -0.657 ----- 0.281 -1.002 -0.419 0.074 RESID 130 (E): 1.805 ----- 1.528 0.848 -3.729 0.277 RESID 131 (L): 2.943 ----- -0.916 -1.150 0.488 0.409 RESID 132 (S): 1.074 ----- 0.375 -1.855 1.219 0.644 RESID 133 (K): ----- ----- 1.013 2.431 0.628 ----- RESID 134 (N): -5.281 ----- 0.591 0.127 0.043 -0.473 RESID 135 (A): 2.439 ----- 0.887 0.320 -0.125 -0.621 RESID 136 (S): 2.400 ----- -0.073 -1.332 -0.071 0.330 RESID 137 (I): 0.105 ----- -1.055 -1.587 0.918 -0.442 RESID 138 (E): -1.387 ----- -1.689 0.228 1.129 0.435 RESID 139 (G): 2.901 ----- -0.956 -1.600 ----- 0.478 RESID 140 (G): -0.509 ----- -3.086 -0.347 ----- -0.707 RESID 141 (Y): 0.961 ----- -1.067 -0.911 0.248 0.018 RESID 142 (R): 5.223 ----- -0.139 -0.555 -0.768 0.651 RESID 143 (Y): 5.683 ----- -1.355 0.318 0.973 -0.270 RESID 144 (L): 2.845 ----- 0.017 -1.195 -0.321 -0.442 RESID 145 (R): 0.499 ----- 0.492 -0.791 -2.107 -0.141 RESID 146 (T): ----- ----- -1.364 -2.415 0.553 ----- RESID 147 (N): -0.664 ----- 1.269 -0.146 -2.000 -0.110 RESID 148 (A): 1.517 ----- -0.055 -0.913 -0.130 -0.192 RESID 149 (S): 1.961 ----- -0.135 -1.853 1.678 -0.223 RESID 150 (T): 0.035 ----- -0.335 -0.195 0.888 0.022 RESID 151 (E): -2.507 ----- 0.292 -0.235 0.177 -0.274 RESID 152 (M): -3.711 ----- 0.424 -0.090 -0.991 -0.301 RESID 153 (T): 1.053 ----- -0.796 0.874 0.110 -0.142 RESID 156 (G): ----- ----- 1.634 0.337 ----- ----- RESID 157 (G): 0.177 ----- 0.598 0.161 ----- -0.111 RESID 158 (N): -1.023 ----- 0.423 -0.460 -0.751 -0.298 RESID 159 (K): 0.297 ----- -0.442 0.138 -0.132 -0.327 RESID 160 (L): 1.096 ----- -0.369 -0.172 0.386 0.077 RESID 161 (G): 2.856 ----- 0.709 0.420 ----- 0.284 RESID 162 (S): -1.253 ----- -0.716 0.467 -0.156 -0.249 RESID 163 (L): -2.667 ----- -0.685 -0.790 0.234 -0.211 RESID 164 (D): -2.381 ----- 0.192 -0.391 -0.418 -0.127 RESID 167 (S): ----- ----- -0.620 -0.958 ----- ----- RESID 168 (S): -0.138 ----- 0.240 -0.618 0.708 0.071 RESID 169 (S): ----- ----- -0.436 -0.934 1.784 ----- RESID 170 (Q): 1.774 ----- 0.452 -0.429 0.008 0.703 RESID 171 (F): 4.801 ----- -0.019 -0.067 -0.665 -0.835 RESID 172 (Y): 0.840 ----- -1.983 -0.985 0.021 -0.530 RESID 173 (L): -5.412 ----- 2.602 -1.492 0.511 1.148 RESID 174 (G): -2.203 ----- -0.658 -0.130 ----- 0.500 RESID 175 (A): 1.032 ----- -0.719 0.600 -0.833 0.563 RESID 176 (N): 0.679 ----- 0.324 -2.136 -0.671 0.184 RESID 177 (Y): -4.675 ----- -0.412 0.104 2.063 0.944 RESID 178 (K): 0.435 ----- 0.005 -0.557 1.039 0.964 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 153 Average Difference: 0.226 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 164 Average Difference: 0.087 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 165 Average Difference: 0.563 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 137 Average Difference: 0.042 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 153 Average Difference: -0.046 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 122.251 -2.484 RESID 3 (D): C 175.809 175.809 174.926 0.883 RESID 3 (D): CA 53.303 53.303 52.882 0.421 RESID 3 (D): CB 42.915 42.915 45.249 -2.334 RESID 3 (D): H 8.443 8.443 8.523 -0.080 RESID 4 (N): N 123.667 123.667 117.999 5.668 RESID 4 (N): C 174.736 174.736 174.295 0.441 RESID 4 (N): CA 52.911 52.911 53.273 -0.362 RESID 4 (N): CB 39.160 39.160 40.837 -1.677 RESID 4 (N): H 8.923 8.923 8.786 0.137 RESID 5 (F): N 118.447 118.447 123.517 -5.070 RESID 5 (F): C 172.331 172.331 173.482 -1.151 RESID 5 (F): CA 56.052 56.052 57.350 -1.298 RESID 5 (F): CB 42.863 42.863 43.616 -0.753 RESID 5 (F): H 8.910 8.910 8.912 -0.002 RESID 6 (V): N 116.195 116.195 122.750 -6.555 RESID 6 (V): C 174.144 174.144 174.161 -0.017 RESID 6 (V): CA 58.529 58.529 60.795 -2.266 RESID 6 (V): CB 35.818 35.818 35.378 0.440 RESID 6 (V): H 8.903 8.903 8.532 0.371 RESID 7 (G): N 110.150 110.150 114.490 -4.340 RESID 7 (G): C 170.825 170.825 171.894 -1.069 RESID 7 (G): CA 46.218 46.218 45.371 0.847 RESID 7 (G): H 8.670 8.670 8.854 -0.184 RESID 8 (L): N 120.059 120.059 119.512 0.547 RESID 8 (L): C 175.596 175.596 176.164 -0.568 RESID 8 (L): CA 52.933 52.933 52.944 -0.011 RESID 8 (L): CB 47.663 47.663 46.639 1.024 RESID 8 (L): H 8.562 8.562 7.928 0.634 RESID 9 (T): N 112.180 112.180 111.074 1.106 RESID 9 (T): C 172.942 172.942 172.760 0.182 RESID 9 (T): CA 59.539 59.539 61.478 -1.939 RESID 9 (T): CB 70.735 70.735 71.510 -0.774 RESID 9 (T): H 9.114 9.114 8.819 0.295 RESID 10 (W): N 121.476 121.476 127.933 -6.457 RESID 10 (W): C 174.622 174.622 174.544 0.078 RESID 10 (W): CA 56.418 56.418 55.158 1.260 RESID 10 (W): CB 31.877 31.877 32.590 -0.713 RESID 10 (W): H 9.022 9.022 8.832 0.190 RESID 11 (G): N 112.750 112.750 115.325 -2.575 RESID 11 (G): C 171.655 171.655 172.444 -0.789 RESID 11 (G): CA 44.940 44.940 43.664 1.276 RESID 11 (G): H 7.798 7.798 9.422 -1.624 RESID 12 (E): N 117.292 117.292 124.114 -6.822 RESID 12 (E): C 175.810 175.810 175.861 -0.051 RESID 12 (E): CA 53.743 53.743 54.893 -1.150 RESID 12 (E): CB 31.361 31.361 32.908 -1.547 RESID 12 (E): H 8.223 8.223 7.988 0.235 RESID 13 (T): N 123.477 123.477 119.693 3.784 RESID 13 (T): C 174.233 174.233 174.418 -0.185 RESID 13 (T): CA 61.872 61.872 62.456 -0.584 RESID 13 (T): CB 69.374 69.374 69.315 0.059 RESID 13 (T): H 8.722 8.722 8.486 0.236 RESID 14 (S): N 122.220 122.220 122.369 -0.149 RESID 14 (S): C 173.577 173.577 173.075 0.502 RESID 14 (S): CA 56.934 56.934 58.370 -1.437 RESID 14 (S): CB 64.249 64.249 64.222 0.027 RESID 14 (S): H 9.225 9.225 8.840 0.385 RESID 15 (N): N 125.159 125.159 122.957 2.202 RESID 15 (N): C 174.673 174.673 174.020 0.653 RESID 15 (N): CA 51.888 51.888 53.377 -1.489 RESID 15 (N): CB 39.777 39.777 39.507 0.270 RESID 15 (N): H 8.745 8.745 8.676 0.069 RESID 16 (N): N 120.330 120.330 118.694 1.636 RESID 16 (N): C 175.886 175.886 175.790 0.096 RESID 16 (N): CA 52.780 52.780 53.514 -0.735 RESID 16 (N): CB 38.595 38.595 39.130 -0.535 RESID 16 (N): H 8.494 8.494 8.384 0.110 RESID 21 (K): C 176.705 176.705 175.123 1.582 RESID 21 (K): CA 56.683 56.683 55.638 1.045 RESID 22 (S): N 115.966 115.966 117.876 -1.910 RESID 22 (S): C 174.564 174.564 174.291 0.273 RESID 22 (S): CA 58.149 58.149 57.448 0.701 RESID 22 (S): CB 63.308 63.308 65.144 -1.836 RESID 22 (S): H 8.053 8.053 8.446 -0.393 RESID 23 (L): N 123.751 123.751 117.136 6.615 RESID 23 (L): C 176.968 176.968 177.269 -0.301 RESID 23 (L): CA 55.269 55.269 56.552 -1.283 RESID 23 (L): CB 42.334 42.334 42.863 -0.529 RESID 23 (L): H 8.006 8.006 8.667 -0.661 RESID 24 (N): N 118.937 118.937 118.162 0.775 RESID 24 (N): C 175.119 175.119 174.716 0.403 RESID 24 (N): CA 52.993 52.993 53.317 -0.324 RESID 24 (N): CB 38.255 38.255 40.520 -2.265 RESID 24 (N): H 8.136 8.136 8.341 -0.205 RESID 25 (R): N 121.500 121.500 120.882 0.618 RESID 25 (R): C 175.849 175.849 173.969 1.880 RESID 25 (R): CA 56.368 56.368 56.145 0.223 RESID 25 (R): CB 30.366 30.366 30.646 -0.281 RESID 25 (R): H 8.097 8.097 8.389 -0.292 RESID 26 (N): N 119.196 119.196 121.506 -2.310 RESID 26 (N): C 175.122 175.122 173.925 1.197 RESID 26 (N): CA 53.061 53.061 53.010 0.051 RESID 26 (N): CB 38.291 38.291 39.414 -1.123 RESID 26 (N): H 8.278 8.278 8.285 -0.007 RESID 27 (L): N 122.352 122.352 122.768 -0.416 RESID 27 (L): C 176.903 176.903 175.805 1.098 RESID 27 (L): CA 55.326 55.326 56.105 -0.778 RESID 27 (L): CB 42.186 42.186 42.267 -0.081 RESID 27 (L): H 7.992 7.992 8.467 -0.475 RESID 28 (N): N 118.444 118.444 118.551 -0.107 RESID 28 (N): C 174.754 174.754 175.802 -1.048 RESID 28 (N): CA 52.960 52.960 53.763 -0.803 RESID 28 (N): CB 38.419 38.419 38.862 -0.443 RESID 28 (N): H 8.216 8.216 8.321 -0.105 RESID 29 (S): N 116.471 116.471 115.764 0.707 RESID 29 (S): C 172.778 172.778 173.489 -0.711 RESID 29 (S): CA 55.982 55.982 56.754 -0.772 RESID 29 (S): CB 63.179 63.179 64.201 -1.022 RESID 29 (S): H 7.833 7.833 8.410 -0.577 RESID 30 (P): C 176.535 176.535 177.100 -0.565 RESID 30 (P): CA 63.458 63.458 64.310 -0.852 RESID 30 (P): CB 31.672 31.672 32.344 -0.672 RESID 31 (N): N 118.189 118.189 115.209 2.980 RESID 31 (N): C 175.075 175.075 174.399 0.676 RESID 31 (N): CA 53.051 53.051 53.294 -0.243 RESID 31 (N): CB 38.277 38.277 38.547 -0.270 RESID 31 (N): H 8.231 8.231 8.016 0.215 RESID 32 (L): N 122.838 122.838 123.214 -0.376 RESID 32 (L): C 176.800 176.800 175.585 1.215 RESID 32 (L): CA 55.107 55.107 56.084 -0.977 RESID 32 (L): CB 42.291 42.291 41.464 0.827 RESID 32 (L): H 8.011 8.011 7.820 0.191 RESID 33 (D): N 120.740 120.740 124.164 -3.424 RESID 33 (D): C 175.863 175.863 175.262 0.601 RESID 33 (D): CA 54.331 54.331 54.155 0.176 RESID 33 (D): CB 40.758 40.758 41.605 -0.847 RESID 33 (D): H 8.151 8.151 7.988 0.163 RESID 34 (K): N 120.746 120.746 122.606 -1.860 RESID 34 (K): C 175.912 175.912 178.176 -2.264 RESID 34 (K): CA 55.865 55.865 57.702 -1.837 RESID 34 (K): CB 32.738 32.738 33.380 -0.643 RESID 34 (K): H 7.933 7.933 8.248 -0.315 RESID 35 (V): N 121.590 121.590 117.549 4.041 RESID 35 (V): C 175.691 175.691 176.404 -0.713 RESID 35 (V): CA 62.186 62.186 64.766 -2.580 RESID 35 (V): CB 32.591 32.591 31.354 1.237 RESID 35 (V): H 7.995 7.995 8.107 -0.112 RESID 36 (I): N 124.025 124.025 118.239 5.786 RESID 36 (I): C 175.266 175.266 174.878 0.388 RESID 36 (I): CA 60.495 60.495 61.608 -1.113 RESID 36 (I): CB 38.489 38.489 40.655 -2.166 RESID 36 (I): H 8.034 8.034 8.234 -0.200 RESID 37 (D): N 125.860 125.860 120.884 4.976 RESID 37 (D): C 175.014 175.014 174.531 0.483 RESID 37 (D): CA 53.719 53.719 55.150 -1.431 RESID 37 (D): CB 41.755 41.755 41.064 0.691 RESID 37 (D): H 8.190 8.190 8.078 0.112 RESID 38 (N): N 120.770 120.770 122.400 -1.630 RESID 38 (N): C 174.821 174.821 173.737 1.084 RESID 38 (N): CA 53.157 53.157 53.194 -0.037 RESID 38 (N): CB 38.663 38.663 39.797 -1.134 RESID 38 (N): H 8.334 8.334 8.555 -0.221 RESID 39 (T): N 115.976 115.976 116.232 -0.256 RESID 39 (T): C 175.226 175.226 173.999 1.227 RESID 39 (T): CA 62.215 62.215 61.608 0.607 RESID 39 (T): CB 69.618 69.618 71.008 -1.390 RESID 39 (T): H 8.508 8.508 7.540 0.968 RESID 40 (G): N 115.818 115.818 112.847 2.971 RESID 40 (G): C 172.862 172.862 172.712 0.150 RESID 40 (G): CA 46.168 46.168 45.389 0.779 RESID 40 (G): H 8.819 8.819 8.503 0.316 RESID 41 (T): N 119.787 119.787 113.493 6.294 RESID 41 (T): C 172.914 172.914 174.347 -1.433 RESID 41 (T): CA 61.321 61.321 61.111 0.210 RESID 41 (T): CB 71.499 71.499 71.473 0.026 RESID 41 (T): H 8.117 8.117 8.611 -0.494 RESID 42 (W): N 128.090 128.090 126.678 1.412 RESID 42 (W): C 174.627 174.627 175.024 -0.397 RESID 42 (W): CA 55.122 55.122 53.930 1.192 RESID 42 (W): CB 31.905 31.905 30.383 1.522 RESID 42 (W): H 8.178 8.178 8.904 -0.726 RESID 43 (G): N 109.883 109.883 111.391 -1.508 RESID 43 (G): C 172.317 172.317 172.045 0.272 RESID 43 (G): CA 44.176 44.176 43.844 0.331 RESID 43 (G): H 8.892 8.892 8.783 0.109 RESID 44 (I): N 118.005 118.005 118.477 -0.472 RESID 44 (I): C 173.071 173.071 174.392 -1.321 RESID 44 (I): CA 58.606 58.606 60.358 -1.752 RESID 44 (I): CB 42.130 42.130 41.774 0.356 RESID 44 (I): H 8.879 8.879 7.772 1.107 RESID 45 (R): N 120.855 120.855 122.341 -1.486 RESID 45 (R): C 174.942 174.942 174.352 0.590 RESID 45 (R): CA 52.889 52.889 53.918 -1.029 RESID 45 (R): CB 33.952 33.952 34.441 -0.489 RESID 45 (R): H 8.708 8.708 9.099 -0.391 RESID 46 (A): N 119.127 119.127 128.323 -9.196 RESID 46 (A): C 175.693 175.693 175.219 0.474 RESID 46 (A): CA 50.620 50.620 52.215 -1.595 RESID 46 (A): CB 21.782 21.782 21.647 0.135 RESID 46 (A): H 8.419 8.419 8.330 0.089 RESID 47 (G): N 107.350 107.350 110.098 -2.748 RESID 47 (G): C 171.353 171.353 171.911 -0.558 RESID 47 (G): CA 45.630 45.630 46.017 -0.387 RESID 47 (G): H 7.819 7.819 9.353 -1.534 RESID 48 (Q): N 118.061 118.061 120.064 -2.003 RESID 48 (Q): C 173.671 173.671 174.075 -0.404 RESID 48 (Q): CA 54.365 54.365 54.789 -0.424 RESID 48 (Q): CB 32.912 32.912 33.392 -0.480 RESID 48 (Q): H 8.483 8.483 7.999 0.484 RESID 49 (Q): N 122.691 122.691 124.577 -1.886 RESID 49 (Q): C 173.291 173.291 174.914 -1.623 RESID 49 (Q): CA 54.593 54.593 55.007 -0.414 RESID 49 (Q): CB 30.750 30.750 30.529 0.221 RESID 49 (Q): H 9.319 9.319 9.143 0.176 RESID 50 (F): N 126.379 126.379 127.170 -0.791 RESID 50 (F): C 175.918 175.918 177.221 -1.303 RESID 50 (F): CA 55.013 55.013 56.774 -1.761 RESID 50 (F): CB 39.974 39.974 40.038 -0.064 RESID 50 (F): H 8.781 8.781 9.699 -0.918 RESID 51 (E): N 121.087 121.087 118.839 2.248 RESID 51 (E): C 178.452 178.452 176.242 2.210 RESID 51 (E): CA 60.435 60.435 59.362 1.073 RESID 51 (E): CB 28.686 28.686 29.676 -0.990 RESID 51 (E): H 8.975 8.975 8.739 0.236 RESID 52 (Q): N 111.198 111.198 115.781 -4.583 RESID 52 (Q): C 176.031 176.031 174.595 1.436 RESID 52 (Q): CA 55.836 55.836 55.640 0.196 RESID 52 (Q): CB 28.617 28.617 29.510 -0.893 RESID 52 (Q): H 7.955 7.955 8.115 -0.160 RESID 53 (G): N 110.800 110.800 107.853 2.947 RESID 53 (G): C 169.076 169.076 172.157 -3.081 RESID 53 (G): CA 45.303 45.303 46.097 -0.794 RESID 53 (G): H 6.696 6.696 7.344 -0.648 RESID 54 (R): N 111.857 111.857 128.091 -16.234 RESID 54 (R): C 172.397 172.397 173.981 -1.584 RESID 54 (R): CA 54.227 54.227 54.795 -0.568 RESID 54 (R): CB 31.755 31.755 32.860 -1.105 RESID 54 (R): H 8.216 8.216 9.354 -1.138 RESID 55 (Y): N 116.379 116.379 129.160 -12.781 RESID 55 (Y): C 175.461 175.461 174.578 0.883 RESID 55 (Y): CA 55.296 55.296 55.118 0.178 RESID 55 (Y): CB 41.539 41.539 42.158 -0.619 RESID 55 (Y): H 8.477 8.477 9.147 -0.670 RESID 56 (Y): N 114.651 114.651 117.355 -2.704 RESID 56 (Y): C 173.431 173.431 172.542 0.889 RESID 56 (Y): CA 55.886 55.886 56.891 -1.005 RESID 56 (Y): CB 37.595 37.595 38.688 -1.093 RESID 56 (Y): H 8.221 8.221 7.333 0.888 RESID 57 (A): N 125.460 125.460 125.440 0.020 RESID 57 (A): C 175.737 175.737 176.709 -0.972 RESID 57 (A): CA 49.148 49.148 50.112 -0.964 RESID 57 (A): CB 20.777 20.777 20.944 -0.167 RESID 57 (A): H 9.034 9.034 8.323 0.711 RESID 58 (T): N 116.923 116.923 118.573 -1.650 RESID 58 (T): C 173.462 173.462 173.732 -0.270 RESID 58 (T): CA 61.458 61.458 61.012 0.446 RESID 58 (T): CB 71.683 71.683 70.750 0.933 RESID 58 (T): H 8.907 8.907 8.642 0.265 RESID 59 (Y): N 126.784 126.784 126.795 -0.011 RESID 59 (Y): C 173.954 173.954 175.676 -1.722 RESID 59 (Y): CA 55.682 55.682 57.044 -1.362 RESID 59 (Y): CB 41.320 41.320 37.887 3.433 RESID 59 (Y): H 8.974 8.974 8.461 0.513 RESID 60 (E): N 124.211 124.211 123.661 0.550 RESID 60 (E): C 173.989 173.989 174.918 -0.929 RESID 60 (E): CA 52.924 52.924 54.863 -1.939 RESID 60 (E): CB 33.742 33.742 32.921 0.821 RESID 60 (E): H 8.049 8.049 8.568 -0.519 RESID 61 (N): N 118.358 118.358 117.199 1.159 RESID 61 (N): C 173.609 173.609 173.764 -0.155 RESID 61 (N): CA 52.281 52.281 52.291 -0.011 RESID 61 (N): H 8.155 8.155 8.415 -0.260 RESID 62 (I): C 174.902 174.902 175.793 -0.891 RESID 62 (I): CA 60.980 60.980 61.279 -0.299 RESID 62 (I): CB 40.772 40.772 37.938 2.834 RESID 63 (S): N 121.368 121.368 121.422 -0.054 RESID 63 (S): C 173.027 173.027 174.077 -1.050 RESID 63 (S): CA 57.295 57.295 59.098 -1.803 RESID 63 (S): CB 64.306 64.306 64.873 -0.567 RESID 63 (S): H 8.339 8.339 8.920 -0.581 RESID 64 (D): N 124.300 124.300 118.741 5.559 RESID 64 (D): C 176.570 176.570 174.923 1.647 RESID 64 (D): CA 53.291 53.291 53.276 0.015 RESID 64 (D): CB 42.484 42.484 43.508 -1.024 RESID 64 (D): H 8.596 8.596 7.985 0.611 RESID 65 (T): N 116.756 116.756 113.181 3.575 RESID 65 (T): C 175.975 175.975 174.917 1.058 RESID 65 (T): CA 61.608 61.608 61.418 0.190 RESID 65 (T): CB 68.856 68.856 69.930 -1.074 RESID 65 (T): H 8.581 8.581 8.417 0.164 RESID 66 (S): N 119.276 119.276 122.734 -3.458 RESID 66 (S): CA 59.728 59.728 60.614 -0.886 RESID 66 (S): CB 63.514 63.514 63.237 0.277 RESID 66 (S): H 8.492 8.492 9.017 -0.525 RESID 67 (S): C 175.122 175.122 175.372 -0.250 RESID 67 (S): CA 58.554 58.554 58.521 0.033 RESID 68 (G): N 110.266 110.266 110.353 -0.087 RESID 68 (G): C 173.832 173.832 172.776 1.056 RESID 68 (G): CA 45.207 45.207 44.199 1.008 RESID 68 (G): H 8.184 8.184 7.900 0.284 RESID 69 (N): N 118.584 118.584 116.784 1.800 RESID 69 (N): C 174.239 174.239 175.241 -1.002 RESID 69 (N): CA 52.730 52.730 52.287 0.443 RESID 69 (N): CB 38.938 38.938 40.035 -1.097 RESID 69 (N): H 7.972 7.972 8.296 -0.324 RESID 73 (Q): C 173.610 173.610 173.775 -0.165 RESID 73 (Q): CA 53.449 53.449 55.517 -2.068 RESID 74 (Q): N 123.659 123.659 119.591 4.068 RESID 74 (Q): C 173.276 173.276 173.825 -0.549 RESID 74 (Q): CA 53.544 53.544 55.380 -1.836 RESID 74 (Q): CB 34.344 34.344 32.714 1.630 RESID 74 (Q): H 8.697 8.697 8.267 0.430 RESID 75 (N): N 118.720 118.720 123.615 -4.895 RESID 75 (N): C 173.733 173.733 173.235 0.498 RESID 75 (N): CA 50.269 50.269 52.626 -2.357 RESID 75 (N): CB 40.070 40.070 41.401 -1.331 RESID 75 (N): H 8.295 8.295 8.279 0.016 RESID 76 (L): N 124.353 124.353 127.925 -3.572 RESID 76 (L): C 174.267 174.267 174.006 0.261 RESID 76 (L): CA 53.916 53.916 53.428 0.488 RESID 76 (L): CB 44.633 44.633 43.902 0.731 RESID 76 (L): H 8.847 8.847 7.934 0.913 RESID 77 (L): N 124.437 124.437 122.508 1.929 RESID 77 (L): C 175.188 175.188 174.858 0.330 RESID 77 (L): CA 52.934 52.934 53.315 -0.381 RESID 77 (L): CB 45.115 45.115 45.356 -0.241 RESID 77 (L): H 9.222 9.222 7.787 1.435 RESID 78 (G): N 107.288 107.288 108.271 -0.983 RESID 78 (G): C 171.733 171.733 173.030 -1.297 RESID 78 (G): CA 44.160 44.160 43.864 0.296 RESID 78 (G): H 9.132 9.132 8.963 0.169 RESID 79 (S): N 117.437 117.437 121.227 -3.790 RESID 79 (S): C 171.279 171.279 172.441 -1.162 RESID 79 (S): CA 57.272 57.272 57.111 0.161 RESID 79 (S): CB 65.596 65.596 64.756 0.840 RESID 79 (S): H 8.210 8.210 7.914 0.296 RESID 80 (Y): N 122.901 122.901 128.591 -5.690 RESID 80 (Y): C 173.757 173.757 173.623 0.134 RESID 80 (Y): CA 56.243 56.243 56.697 -0.454 RESID 80 (Y): CB 42.570 42.570 41.309 1.260 RESID 80 (Y): H 8.092 8.092 8.847 -0.755 RESID 81 (D): N 122.808 122.808 126.826 -4.018 RESID 81 (D): C 173.607 173.607 173.957 -0.350 RESID 81 (D): CA 52.665 52.665 52.993 -0.328 RESID 81 (D): CB 45.787 45.787 46.140 -0.353 RESID 81 (D): H 8.268 8.268 8.858 -0.590 RESID 82 (A): N 121.201 121.201 122.413 -1.212 RESID 82 (A): C 177.094 177.094 176.373 0.721 RESID 82 (A): CA 49.745 49.745 50.755 -1.010 RESID 82 (A): CB 21.511 21.511 20.471 1.040 RESID 82 (A): H 8.931 8.931 8.499 0.432 RESID 83 (F): N 116.305 116.305 122.542 -6.237 RESID 83 (F): C 176.299 176.299 174.388 1.911 RESID 83 (F): CA 52.664 52.664 55.600 -2.936 RESID 83 (F): CB 42.121 42.121 41.558 0.563 RESID 83 (F): H 7.404 7.404 8.337 -0.933 RESID 84 (L): N 122.208 122.208 114.501 7.707 RESID 84 (L): C 173.599 173.599 174.337 -0.738 RESID 84 (L): CA 51.874 51.874 52.532 -0.658 RESID 84 (L): CB 45.366 45.366 44.043 1.323 RESID 84 (L): H 9.049 9.049 7.730 1.319 RESID 85 (P): C 175.877 175.877 177.000 -1.123 RESID 85 (P): CA 63.041 63.041 63.446 -0.405 RESID 85 (P): CB 31.486 31.486 31.508 -0.022 RESID 86 (I): N 119.588 119.588 122.836 -3.248 RESID 86 (I): C 175.749 175.749 175.641 0.108 RESID 86 (I): CA 59.267 59.267 60.631 -1.364 RESID 86 (I): CB 39.835 39.835 36.618 3.217 RESID 86 (I): H 8.205 8.205 7.833 0.372 RESID 87 (G): N 112.396 112.396 115.025 -2.629 RESID 87 (G): C 174.218 174.218 173.686 0.532 RESID 87 (G): CA 45.692 45.692 45.443 0.249 RESID 87 (G): H 8.364 8.364 8.578 -0.214 RESID 88 (D): N 122.109 122.109 119.950 2.159 RESID 88 (D): C 175.839 175.839 174.932 0.907 RESID 88 (D): CA 53.535 53.535 54.816 -1.281 RESID 88 (D): CB 41.132 41.132 41.755 -0.623 RESID 88 (D): H 8.249 8.249 8.676 -0.427 RESID 89 (N): N 116.308 116.308 117.090 -0.782 RESID 89 (N): C 175.100 175.100 174.047 1.053 RESID 89 (N): CA 53.922 53.922 53.273 0.649 RESID 89 (N): CB 38.183 38.183 38.597 -0.414 RESID 89 (N): H 8.449 8.449 8.498 -0.049 RESID 90 (N): N 115.987 115.987 118.666 -2.679 RESID 90 (N): C 173.909 173.909 174.377 -0.468 RESID 90 (N): CA 54.386 54.386 54.073 0.313 RESID 90 (N): CB 37.657 37.657 40.399 -2.742 RESID 90 (N): H 8.477 8.477 8.597 -0.120 RESID 91 (T): N 116.991 116.991 109.594 7.397 RESID 91 (T): C 173.763 173.763 172.848 0.915 RESID 91 (T): CA 62.170 62.170 61.303 0.867 RESID 91 (T): CB 68.706 68.706 71.499 -2.793 RESID 91 (T): H 7.600 7.600 7.740 -0.140 RESID 92 (K): N 124.349 124.349 124.364 -0.015 RESID 92 (K): C 175.815 175.815 176.239 -0.424 RESID 92 (K): CA 54.406 54.406 54.894 -0.488 RESID 92 (K): CB 34.498 34.498 33.919 0.579 RESID 92 (K): H 9.249 9.249 8.696 0.553 RESID 93 (L): N 123.462 123.462 129.087 -5.625 RESID 93 (L): C 176.260 176.260 175.864 0.396 RESID 93 (L): CA 53.829 53.829 54.881 -1.052 RESID 93 (L): CB 43.614 43.614 40.759 2.855 RESID 93 (L): H 8.650 8.650 8.166 0.484 RESID 94 (F): N 119.497 119.497 122.567 -3.070 RESID 94 (F): C 173.154 173.154 174.886 -1.732 RESID 94 (F): CA 55.136 55.136 54.657 0.479 RESID 94 (F): CB 44.093 44.093 42.361 1.732 RESID 94 (F): H 8.485 8.485 7.549 0.936 RESID 95 (G): N 105.945 105.945 107.025 -1.080 RESID 95 (G): C 171.815 171.815 172.576 -0.761 RESID 95 (G): CA 44.382 44.382 45.304 -0.922 RESID 95 (G): H 8.256 8.256 8.252 0.004 RESID 96 (G): N 110.432 110.432 109.697 0.735 RESID 96 (G): C 171.826 171.826 171.968 -0.142 RESID 96 (G): CA 46.886 46.886 46.168 0.718 RESID 96 (G): H 9.005 9.005 9.018 -0.013 RESID 97 (A): N 117.509 117.509 121.698 -4.189 RESID 97 (A): C 176.928 176.928 175.316 1.612 RESID 97 (A): CA 49.401 49.401 50.464 -1.063 RESID 97 (A): CB 23.425 23.425 22.413 1.012 RESID 97 (A): H 8.039 8.039 8.270 -0.231 RESID 98 (T): N 118.891 118.891 113.616 5.275 RESID 98 (T): C 172.492 172.492 173.007 -0.515 RESID 98 (T): CA 61.730 61.730 61.513 0.217 RESID 98 (T): CB 73.046 73.046 71.926 1.120 RESID 98 (T): H 8.379 8.379 8.096 0.283 RESID 99 (L): N 124.958 124.958 124.110 0.848 RESID 99 (L): C 175.753 175.753 174.623 1.130 RESID 99 (L): CA 53.474 53.474 54.812 -1.338 RESID 99 (L): CB 47.243 47.243 46.029 1.214 RESID 99 (L): H 8.880 8.880 8.203 0.677 RESID 100 (G): N 106.645 106.645 111.648 -5.003 RESID 100 (G): C 169.886 169.886 171.646 -1.760 RESID 100 (G): CA 46.631 46.631 44.564 2.067 RESID 100 (G): H 8.635 8.635 8.175 0.460 RESID 101 (L): N 121.823 121.823 119.663 2.160 RESID 101 (L): C 174.876 174.876 174.314 0.562 RESID 101 (L): CA 53.071 53.071 54.946 -1.875 RESID 101 (L): CB 46.646 46.646 47.149 -0.503 RESID 101 (L): H 9.088 9.088 8.578 0.510 RESID 102 (V): N 118.857 118.857 125.641 -6.784 RESID 102 (V): C 174.015 174.015 173.808 0.207 RESID 102 (V): CA 59.666 59.666 60.664 -0.998 RESID 102 (V): CB 35.406 35.406 34.104 1.302 RESID 102 (V): H 8.291 8.291 8.552 -0.261 RESID 103 (K): N 126.552 126.552 128.214 -1.662 RESID 103 (K): C 174.712 174.712 174.172 0.540 RESID 103 (K): CA 54.433 54.433 54.622 -0.189 RESID 103 (K): CB 35.733 35.733 36.970 -1.237 RESID 103 (K): H 9.141 9.141 7.882 1.259 RESID 104 (L): N 129.605 129.605 123.551 6.054 RESID 104 (L): C 175.344 175.344 175.657 -0.313 RESID 104 (L): CA 53.492 53.492 54.311 -0.819 RESID 104 (L): CB 45.004 45.004 43.751 1.253 RESID 104 (L): H 8.921 8.921 8.645 0.276 RESID 105 (E): C 174.715 174.715 175.061 -0.346 RESID 105 (E): CA 54.626 54.626 55.069 -0.443 RESID 105 (E): CB 33.055 33.055 32.031 1.024 RESID 106 (Q): N 121.991 121.991 120.280 1.711 RESID 106 (Q): C 175.002 175.002 173.811 1.191 RESID 106 (Q): CA 54.679 54.679 55.344 -0.665 RESID 106 (Q): CB 30.252 30.252 30.249 0.003 RESID 106 (Q): H 8.532 8.532 8.257 0.275 RESID 107 (D): N 123.884 123.884 120.365 3.519 RESID 107 (D): C 176.352 176.352 175.777 0.575 RESID 107 (D): CA 54.108 54.108 54.627 -0.519 RESID 107 (D): CB 41.448 41.448 41.600 -0.152 RESID 107 (D): H 8.414 8.414 8.539 -0.125 RESID 108 (G): N 110.294 110.294 111.328 -1.034 RESID 108 (G): C 174.111 174.111 175.121 -1.010 RESID 108 (G): CA 44.992 44.992 45.729 -0.737 RESID 108 (G): H 8.226 8.226 8.796 -0.570 RESID 109 (K): N 121.045 121.045 119.862 1.183 RESID 109 (K): C 176.988 176.988 177.344 -0.356 RESID 109 (K): CA 56.243 56.243 56.151 0.092 RESID 109 (K): CB 31.957 31.957 33.254 -1.297 RESID 109 (K): H 8.130 8.130 8.269 -0.139 RESID 110 (G): N 109.975 109.975 108.800 1.175 RESID 110 (G): C 173.856 173.856 173.952 -0.096 RESID 110 (G): CA 44.969 44.969 45.126 -0.157 RESID 110 (G): H 8.313 8.313 7.925 0.389 RESID 111 (F): N 119.873 119.873 119.405 0.468 RESID 111 (F): C 175.195 175.195 175.398 -0.203 RESID 111 (F): CA 57.334 57.334 57.122 0.212 RESID 111 (F): CB 39.311 39.311 40.287 -0.976 RESID 111 (F): H 7.848 7.848 8.333 -0.485 RESID 112 (K): N 122.900 122.900 121.516 1.384 RESID 112 (K): C 175.898 175.898 175.479 0.419 RESID 112 (K): CA 55.928 55.928 56.160 -0.232 RESID 112 (K): CB 32.741 32.741 34.735 -1.994 RESID 112 (K): H 8.073 8.073 8.504 -0.431 RESID 113 (R): N 123.302 123.302 121.964 1.338 RESID 113 (R): C 175.762 175.762 175.121 0.641 RESID 113 (R): CA 55.877 55.877 56.345 -0.468 RESID 113 (R): CB 30.678 30.678 31.290 -0.612 RESID 113 (R): H 8.277 8.277 8.703 -0.426 RESID 114 (D): N 122.193 122.193 122.141 0.052 RESID 114 (D): C 175.875 175.875 175.825 0.050 RESID 114 (D): CA 54.219 54.219 54.623 -0.404 RESID 114 (D): CB 41.279 41.279 41.735 -0.456 RESID 114 (D): H 8.300 8.300 8.854 -0.554 RESID 115 (S): N 114.844 114.844 116.431 -1.587 RESID 115 (S): C 173.567 173.567 175.525 -1.958 RESID 115 (S): CA 57.538 57.538 58.905 -1.367 RESID 115 (S): CB 64.306 64.306 63.937 0.369 RESID 115 (S): H 8.071 8.071 8.302 -0.231 RESID 116 (D): N 122.371 122.371 120.213 2.158 RESID 116 (D): C 175.096 175.096 174.589 0.507 RESID 116 (D): CA 53.960 53.960 56.647 -2.687 RESID 116 (D): CB 42.394 42.394 40.615 1.779 RESID 116 (D): H 8.400 8.400 8.483 -0.083 RESID 117 (V): N 120.462 120.462 120.222 0.240 RESID 117 (V): C 175.349 175.349 174.391 0.958 RESID 117 (V): CA 60.785 60.785 61.284 -0.499 RESID 117 (V): CB 33.507 33.507 34.036 -0.529 RESID 117 (V): H 8.014 8.014 8.148 -0.134 RESID 118 (G): N 112.807 112.807 113.702 -0.895 RESID 118 (G): C 172.079 172.079 172.567 -0.488 RESID 118 (G): CA 43.255 43.255 44.345 -1.090 RESID 118 (G): H 8.871 8.871 8.138 0.733 RESID 119 (Y): N 117.704 117.704 126.379 -8.675 RESID 119 (Y): C 175.024 175.024 174.162 0.862 RESID 119 (Y): CA 55.968 55.968 58.299 -2.331 RESID 119 (Y): CB 41.089 41.089 40.367 0.722 RESID 119 (Y): H 8.406 8.406 9.319 -0.913 RESID 120 (A): N 122.050 122.050 125.842 -3.792 RESID 120 (A): C 175.218 175.218 175.552 -0.334 RESID 120 (A): CA 49.661 49.661 49.773 -0.112 RESID 120 (A): CB 23.187 23.187 22.639 0.548 RESID 120 (A): H 8.605 8.605 7.961 0.644 RESID 121 (A): N 119.839 119.839 123.886 -4.047 RESID 121 (A): C 175.881 175.881 175.837 0.044 RESID 121 (A): CA 50.340 50.340 52.230 -1.890 RESID 121 (A): CB 22.465 22.465 21.770 0.695 RESID 121 (A): H 8.476 8.476 7.988 0.488 RESID 122 (G): N 107.807 107.807 108.394 -0.587 RESID 122 (G): C 171.191 171.191 171.838 -0.647 RESID 122 (G): CA 46.065 46.065 46.006 0.059 RESID 122 (G): H 8.931 8.931 8.385 0.546 RESID 123 (L): N 118.400 118.400 120.208 -1.808 RESID 123 (L): C 174.684 174.684 174.536 0.148 RESID 123 (L): CA 53.227 53.227 53.891 -0.664 RESID 123 (L): CB 48.385 48.385 47.278 1.107 RESID 123 (L): H 8.351 8.351 8.177 0.174 RESID 124 (Q): N 113.455 113.455 117.932 -4.477 RESID 124 (Q): C 173.895 173.895 173.634 0.261 RESID 124 (Q): CA 54.004 54.004 55.545 -1.541 RESID 124 (Q): CB 28.135 28.135 33.332 -5.197 RESID 124 (Q): H 8.159 8.159 8.221 -0.062 RESID 125 (A): N 118.711 118.711 124.216 -5.505 RESID 125 (A): C 174.962 174.962 174.576 0.386 RESID 125 (A): CA 50.796 50.796 52.505 -1.709 RESID 125 (A): CB 22.006 22.006 21.546 0.460 RESID 125 (A): H 8.638 8.638 8.294 0.344 RESID 126 (G): N 103.783 103.783 107.029 -3.246 RESID 126 (G): C 170.390 170.390 171.343 -0.953 RESID 126 (G): CA 46.410 46.410 45.224 1.186 RESID 126 (G): H 7.103 7.103 6.748 0.355 RESID 127 (I): N 118.306 118.306 114.998 3.308 RESID 127 (I): C 172.353 172.353 174.098 -1.745 RESID 127 (I): CA 58.593 58.593 60.682 -2.089 RESID 127 (I): CB 42.164 42.164 41.311 0.853 RESID 127 (I): H 8.564 8.564 8.334 0.230 RESID 128 (L): N 129.339 129.339 128.282 1.057 RESID 128 (L): C 173.613 173.613 176.244 -2.631 RESID 128 (L): CA 53.528 53.528 54.007 -0.478 RESID 128 (L): CB 46.804 46.804 43.593 3.211 RESID 128 (L): H 9.236 9.236 8.253 0.983 RESID 129 (Q): N 126.801 126.801 126.063 0.738 RESID 129 (Q): C 175.093 175.093 175.065 0.028 RESID 129 (Q): CA 53.194 53.194 54.552 -1.358 RESID 129 (Q): CB 30.947 30.947 29.902 1.045 RESID 129 (Q): H 9.352 9.352 8.769 0.583 RESID 130 (E): N 126.822 126.822 123.095 3.727 RESID 130 (E): C 176.651 176.651 175.718 0.933 RESID 130 (E): CA 56.181 56.181 55.564 0.617 RESID 130 (E): CB 27.761 27.761 30.909 -3.148 RESID 130 (E): H 8.518 8.518 8.848 -0.330 RESID 131 (L): N 126.031 126.031 122.706 3.325 RESID 131 (L): C 176.044 176.044 177.348 -1.304 RESID 131 (L): CA 55.175 55.175 56.089 -0.914 RESID 131 (L): CB 43.855 43.855 43.765 0.090 RESID 131 (L): H 8.708 8.708 8.361 0.347 RESID 132 (S): N 113.049 113.049 112.095 0.954 RESID 132 (S): C 174.092 174.092 173.276 0.816 RESID 132 (S): CA 55.993 55.993 57.701 -1.708 RESID 132 (S): CB 64.945 64.945 64.546 0.399 RESID 132 (S): H 8.282 8.282 7.598 0.684 RESID 133 (K): C 176.346 176.346 175.478 0.868 RESID 133 (K): CA 58.497 58.497 56.388 2.109 RESID 133 (K): CB 31.009 31.009 31.451 -0.442 RESID 134 (N): N 110.795 110.795 116.461 -5.666 RESID 134 (N): C 173.897 173.897 172.824 1.073 RESID 134 (N): CA 53.578 53.578 53.980 -0.402 RESID 134 (N): CB 40.830 40.830 40.173 0.657 RESID 134 (N): H 7.761 7.761 7.994 -0.233 RESID 135 (A): N 122.181 122.181 121.731 0.450 RESID 135 (A): C 176.250 176.250 176.000 0.250 RESID 135 (A): CA 51.157 51.157 51.078 0.079 RESID 135 (A): CB 22.133 22.133 21.020 1.113 RESID 135 (A): H 7.562 7.562 7.819 -0.257 RESID 136 (S): N 114.617 114.617 116.368 -1.751 RESID 136 (S): C 172.507 172.507 173.235 -0.728 RESID 136 (S): CA 56.164 56.164 57.212 -1.048 RESID 136 (S): CB 66.255 66.255 66.853 -0.598 RESID 136 (S): H 8.717 8.717 8.343 0.374 RESID 137 (I): N 114.495 114.495 120.433 -5.938 RESID 137 (I): C 173.136 173.136 174.115 -0.979 RESID 137 (I): CA 58.420 58.420 60.423 -2.003 RESID 137 (I): CB 42.700 42.700 42.340 0.360 RESID 137 (I): H 8.592 8.592 8.782 -0.190 RESID 138 (E): N 122.016 122.016 123.856 -1.840 RESID 138 (E): C 173.792 173.792 175.393 -1.601 RESID 138 (E): CA 53.537 53.537 54.270 -0.733 RESID 138 (E): CB 35.118 35.118 32.348 2.770 RESID 138 (E): H 8.902 8.902 8.654 0.248 RESID 139 (G): N 107.847 107.847 110.145 -2.298 RESID 139 (G): C 171.817 171.817 172.949 -1.132 RESID 139 (G): CA 44.070 44.070 45.157 -1.087 RESID 139 (G): H 8.485 8.485 8.321 0.164 RESID 140 (G): N 108.290 108.290 111.366 -3.076 RESID 140 (G): C 169.172 169.172 172.072 -2.900 RESID 140 (G): CA 45.714 45.714 46.244 -0.530 RESID 140 (G): H 7.841 7.841 8.943 -1.102 RESID 141 (Y): N 119.674 119.674 119.884 -0.210 RESID 141 (Y): C 173.643 173.643 174.216 -0.573 RESID 141 (Y): CA 55.179 55.179 56.871 -1.692 RESID 141 (Y): CB 43.144 43.144 43.762 -0.618 RESID 141 (Y): H 8.726 8.726 8.729 -0.003 RESID 142 (R): N 125.021 125.021 118.648 6.373 RESID 142 (R): C 173.533 173.533 173.931 -0.398 RESID 142 (R): CA 53.813 53.813 55.569 -1.756 RESID 142 (R): CB 33.239 33.239 32.179 1.060 RESID 142 (R): H 8.502 8.502 8.706 -0.204 RESID 143 (Y): N 128.805 128.805 124.481 4.324 RESID 143 (Y): C 173.475 173.475 174.677 -1.202 RESID 143 (Y): CA 56.428 56.428 57.516 -1.088 RESID 143 (Y): CB 41.642 41.642 42.240 -0.598 RESID 143 (Y): H 8.978 8.978 9.161 -0.183 RESID 144 (L): N 125.513 125.513 122.969 2.544 RESID 144 (L): C 175.370 175.370 175.112 0.258 RESID 144 (L): CA 52.893 52.893 55.285 -2.392 RESID 144 (L): CB 45.924 45.924 46.502 -0.577 RESID 144 (L): H 8.117 8.117 8.682 -0.565 RESID 145 (R): N 122.193 122.193 120.593 1.600 RESID 145 (R): C 175.452 175.452 175.418 0.034 RESID 145 (R): CA 54.077 54.077 54.232 -0.155 RESID 145 (R): CB 31.377 31.377 33.526 -2.149 RESID 145 (R): H 8.810 8.810 8.713 0.097 RESID 146 (T): C 172.708 172.708 173.482 -0.774 RESID 146 (T): CA 59.117 59.117 61.660 -2.543 RESID 146 (T): CB 70.345 70.345 69.875 0.470 RESID 147 (N): N 120.236 120.236 125.318 -5.082 RESID 147 (N): C 175.341 175.341 174.737 0.604 RESID 147 (N): CA 51.880 51.880 52.818 -0.938 RESID 147 (N): CB 38.462 38.462 41.686 -3.224 RESID 147 (N): H 8.259 8.259 9.009 -0.750 RESID 148 (A): N 124.724 124.724 128.084 -3.360 RESID 148 (A): C 176.378 176.378 177.767 -1.389 RESID 148 (A): CA 52.179 52.179 52.712 -0.533 RESID 148 (A): CB 18.626 18.626 19.405 -0.779 RESID 148 (A): H 8.256 8.256 8.900 -0.644 RESID 149 (S): N 115.670 115.670 110.678 4.992 RESID 149 (S): C 174.123 174.123 174.420 -0.297 RESID 149 (S): CA 57.281 57.281 58.849 -1.568 RESID 149 (S): CB 64.685 64.685 63.235 1.450 RESID 149 (S): H 8.372 8.372 8.139 0.233 RESID 150 (T): N 115.292 115.292 113.965 1.327 RESID 150 (T): C 173.858 173.858 174.432 -0.574 RESID 150 (T): CA 61.189 61.189 63.306 -2.117 RESID 150 (T): CB 69.105 69.105 69.569 -0.464 RESID 150 (T): H 8.228 8.228 8.368 -0.140 RESID 151 (E): N 123.244 123.244 121.856 1.388 RESID 151 (E): C 176.121 176.121 175.246 0.875 RESID 151 (E): CA 56.002 56.002 55.911 0.090 RESID 151 (E): CB 29.931 29.931 29.915 0.016 RESID 151 (E): H 8.186 8.186 8.190 -0.004 RESID 152 (M): N 121.600 121.600 115.516 6.084 RESID 152 (M): C 175.810 175.810 175.850 -0.040 RESID 152 (M): CA 55.254 55.254 56.333 -1.079 RESID 152 (M): CB 33.247 33.247 30.478 2.769 RESID 152 (M): H 8.248 8.248 8.229 0.019 RESID 153 (T): N 117.486 117.486 116.995 0.491 RESID 153 (T): C 172.907 172.907 172.887 0.020 RESID 153 (T): CA 59.365 59.365 59.460 -0.095 RESID 153 (T): CB 69.366 69.366 70.152 -0.786 RESID 153 (T): H 8.113 8.113 8.039 0.074 RESID 156 (G): C 174.620 174.620 174.113 0.507 RESID 156 (G): CA 45.280 45.280 44.903 0.377 RESID 157 (G): N 109.059 109.059 110.302 -1.243 RESID 157 (G): C 173.801 173.801 173.510 0.291 RESID 157 (G): CA 44.929 44.929 45.163 -0.234 RESID 157 (G): H 8.175 8.175 8.342 -0.167 RESID 158 (N): N 118.630 118.630 122.081 -3.451 RESID 158 (N): C 175.025 175.025 175.738 -0.713 RESID 158 (N): CA 52.791 52.791 52.788 0.003 RESID 158 (N): CB 38.532 38.532 39.233 -0.701 RESID 158 (N): H 8.114 8.114 8.226 -0.112 RESID 159 (K): N 121.755 121.755 122.681 -0.926 RESID 159 (K): C 176.361 176.361 175.946 0.415 RESID 159 (K): CA 56.472 56.472 58.282 -1.810 RESID 159 (K): CB 32.403 32.403 31.711 0.692 RESID 159 (K): H 8.169 8.169 8.404 -0.235 RESID 160 (L): N 123.084 123.084 120.595 2.489 RESID 160 (L): C 177.408 177.408 177.367 0.041 RESID 160 (L): CA 55.162 55.162 54.986 0.176 RESID 160 (L): CB 42.690 42.690 42.519 0.171 RESID 160 (L): H 8.173 8.173 8.349 -0.176 RESID 161 (G): N 109.180 109.180 107.944 1.236 RESID 161 (G): C 173.574 173.574 174.233 -0.659 RESID 161 (G): CA 44.877 44.877 45.004 -0.127 RESID 161 (G): H 8.117 8.117 8.264 -0.147 RESID 162 (S): N 115.719 115.719 114.516 1.203 RESID 162 (S): C 173.715 173.715 174.191 -0.476 RESID 162 (S): CA 57.965 57.965 57.965 0.000 RESID 162 (S): CB 63.856 63.856 64.100 -0.244 RESID 162 (S): H 8.064 8.064 8.124 -0.060 RESID 163 (L): N 123.433 123.433 122.288 1.145 RESID 163 (L): C 175.609 175.609 175.282 0.327 RESID 163 (L): CA 54.385 54.385 55.043 -0.658 RESID 163 (L): CB 43.046 43.046 42.823 0.223 RESID 163 (L): H 8.282 8.282 8.288 -0.006 RESID 164 (D): N 122.223 122.223 120.951 1.272 RESID 164 (D): C 175.122 175.122 174.955 0.167 RESID 164 (D): CA 53.400 53.400 53.794 -0.394 RESID 164 (D): CB 41.200 41.200 42.129 -0.929 RESID 164 (D): H 8.356 8.356 7.887 0.469 RESID 167 (S): C 172.472 172.472 173.485 -1.013 RESID 167 (S): CA 56.760 56.760 57.180 -0.420 RESID 168 (S): N 115.939 115.939 117.748 -1.809 RESID 168 (S): C 173.318 173.318 171.747 1.571 RESID 168 (S): CA 56.763 56.763 57.380 -0.618 RESID 168 (S): CB 65.286 65.286 65.235 0.051 RESID 168 (S): H 8.678 8.678 8.323 0.355 RESID 169 (S): C 172.500 172.500 173.117 -0.617 RESID 169 (S): CA 56.569 56.569 57.672 -1.103 RESID 169 (S): CB 65.738 65.738 63.983 1.755 RESID 170 (Q): N 122.951 122.951 124.575 -1.624 RESID 170 (Q): C 174.697 174.697 174.595 0.102 RESID 170 (Q): CA 54.038 54.038 54.466 -0.428 RESID 170 (Q): CB 32.383 32.383 32.781 -0.398 RESID 170 (Q): H 8.745 8.745 7.823 0.922 RESID 171 (F): N 125.628 125.628 120.589 5.039 RESID 171 (F): C 174.628 174.628 175.467 -0.839 RESID 171 (F): CA 56.200 56.200 57.810 -1.610 RESID 171 (F): CB 41.552 41.552 41.849 -0.297 RESID 171 (F): H 7.771 7.771 8.303 -0.532 RESID 172 (Y): N 121.558 121.558 120.981 0.577 RESID 172 (Y): C 171.727 171.727 173.983 -2.256 RESID 172 (Y): CA 56.046 56.046 57.171 -1.125 RESID 172 (Y): CB 42.439 42.439 42.625 -0.186 RESID 172 (Y): H 8.696 8.696 9.062 -0.366 RESID 173 (L): N 119.230 119.230 128.128 -8.898 RESID 173 (L): C 176.352 176.352 174.380 1.972 RESID 173 (L): CA 52.743 52.743 54.563 -1.820 RESID 173 (L): CB 46.537 46.537 46.022 0.515 RESID 173 (L): H 8.971 8.971 8.008 0.963 RESID 174 (G): N 107.248 107.248 110.646 -3.398 RESID 174 (G): C 170.680 170.680 171.943 -1.263 RESID 174 (G): CA 44.920 44.920 46.083 -1.163 RESID 174 (G): H 9.085 9.085 9.160 -0.075 RESID 175 (A): N 121.461 121.461 121.464 -0.003 RESID 175 (A): C 174.546 174.546 175.588 -1.042 RESID 175 (A): CA 50.312 50.312 50.034 0.278 RESID 175 (A): CB 21.643 21.643 22.219 -0.576 RESID 175 (A): H 8.575 8.575 7.965 0.610 RESID 176 (N): N 117.370 117.370 117.012 0.358 RESID 176 (N): C 173.370 173.370 172.899 0.471 RESID 176 (N): CA 51.599 51.599 53.934 -2.335 RESID 176 (N): CB 41.957 41.957 42.923 -0.966 RESID 176 (N): H 8.762 8.762 8.450 0.312 RESID 177 (Y): N 122.724 122.724 126.871 -4.147 RESID 177 (Y): C 173.924 173.924 174.339 -0.415 RESID 177 (Y): CA 56.438 56.438 56.119 0.319 RESID 177 (Y): CB 42.401 42.401 41.286 1.115 RESID 177 (Y): H 9.570 9.570 9.162 0.408 RESID 178 (K): N 127.067 127.067 127.083 -0.016 RESID 178 (K): C 174.336 174.336 174.715 -0.379 RESID 178 (K): CA 54.243 54.243 55.235 -0.992 RESID 178 (K): CB 33.951 33.951 33.117 0.834 RESID 178 (K): H 8.284 8.284 7.733 0.551 N HA C CA CB H RESID 4 (N): 5.668 ----- 0.441 -0.362 -1.677 0.137 RESID 5 (F): -5.070 ----- -1.151 -1.298 -0.753 -0.002 RESID 6 (V): -6.555 ----- -0.017 -2.266 0.440 0.371 RESID 7 (G): -4.340 ----- -1.069 0.847 ----- -0.184 RESID 8 (L): 0.547 ----- -0.568 -0.011 1.024 0.634 RESID 9 (T): 1.106 ----- 0.182 -1.939 -0.774 0.295 RESID 10 (W): -6.457 ----- 0.078 1.260 -0.713 0.190 RESID 11 (G): -2.575 ----- -0.789 1.276 ----- -1.624 RESID 12 (E): -6.822 ----- -0.051 -1.150 -1.547 0.235 RESID 13 (T): 3.784 ----- -0.185 -0.584 0.059 0.236 RESID 14 (S): -0.149 ----- 0.502 -1.437 0.027 0.385 RESID 15 (N): 2.202 ----- 0.653 -1.489 0.270 0.069 RESID 16 (N): 1.636 ----- 0.096 -0.735 -0.535 0.110 RESID 21 (K): ----- ----- 1.582 1.045 ----- ----- RESID 22 (S): -1.910 ----- 0.273 0.701 -1.836 -0.393 RESID 23 (L): 6.615 ----- -0.301 -1.283 -0.529 -0.661 RESID 24 (N): 0.775 ----- 0.403 -0.324 -2.265 -0.205 RESID 25 (R): 0.618 ----- 1.880 0.223 -0.281 -0.292 RESID 26 (N): -2.310 ----- 1.197 0.051 -1.123 -0.007 RESID 27 (L): -0.416 ----- 1.098 -0.778 -0.081 -0.475 RESID 28 (N): -0.107 ----- -1.048 -0.803 -0.443 -0.105 RESID 29 (S): 0.707 ----- -0.711 -0.772 -1.022 -0.577 RESID 30 (P): ----- ----- -0.565 -0.852 -0.672 ----- RESID 31 (N): 2.980 ----- 0.676 -0.243 -0.270 0.215 RESID 32 (L): -0.376 ----- 1.215 -0.977 0.827 0.191 RESID 33 (D): -3.424 ----- 0.601 0.176 -0.847 0.163 RESID 34 (K): -1.860 ----- -2.264 -1.837 -0.643 -0.315 RESID 35 (V): 4.041 ----- -0.713 -2.580 1.237 -0.112 RESID 36 (I): 5.786 ----- 0.388 -1.113 -2.166 -0.200 RESID 37 (D): 4.976 ----- 0.483 -1.431 0.691 0.112 RESID 38 (N): -1.630 ----- 1.084 -0.037 -1.134 -0.221 RESID 39 (T): -0.256 ----- 1.227 0.607 -1.390 0.968 RESID 40 (G): 2.971 ----- 0.150 0.779 ----- 0.316 RESID 41 (T): 6.294 ----- -1.433 0.210 0.026 -0.494 RESID 42 (W): 1.412 ----- -0.397 1.192 1.522 -0.726 RESID 43 (G): -1.508 ----- 0.272 0.331 ----- 0.109 RESID 44 (I): -0.472 ----- -1.321 -1.752 0.356 1.107 RESID 45 (R): -1.486 ----- 0.590 -1.029 -0.489 -0.391 RESID 46 (A): -9.196 ----- 0.474 -1.595 0.135 0.089 RESID 47 (G): -2.748 ----- -0.558 -0.387 ----- -1.534 RESID 48 (Q): -2.003 ----- -0.404 -0.424 -0.480 0.484 RESID 49 (Q): -1.886 ----- -1.623 -0.414 0.221 0.176 RESID 50 (F): -0.791 ----- -1.303 -1.761 -0.064 -0.918 RESID 51 (E): 2.248 ----- 2.210 1.073 -0.990 0.236 RESID 52 (Q): -4.583 ----- 1.436 0.196 -0.893 -0.160 RESID 53 (G): 2.947 ----- -3.081 -0.794 ----- -0.648 RESID 54 (R): -16.234 ----- -1.584 -0.568 -1.105 -1.138 RESID 55 (Y): -12.781 ----- 0.883 0.178 -0.619 -0.670 RESID 56 (Y): -2.704 ----- 0.889 -1.005 -1.093 0.888 RESID 57 (A): 0.020 ----- -0.972 -0.964 -0.167 0.711 RESID 58 (T): -1.650 ----- -0.270 0.446 0.933 0.265 RESID 59 (Y): -0.011 ----- -1.722 -1.362 3.433 0.513 RESID 60 (E): 0.550 ----- -0.929 -1.939 0.821 -0.519 RESID 61 (N): 1.159 ----- -0.155 -0.011 ----- -0.260 RESID 62 (I): ----- ----- -0.891 -0.299 2.834 ----- RESID 63 (S): -0.054 ----- -1.050 -1.803 -0.567 -0.581 RESID 64 (D): 5.559 ----- 1.647 0.015 -1.024 0.611 RESID 65 (T): 3.575 ----- 1.058 0.190 -1.074 0.164 RESID 66 (S): -3.458 ----- ----- -0.886 0.277 -0.525 RESID 67 (S): ----- ----- -0.250 0.033 ----- ----- RESID 68 (G): -0.087 ----- 1.056 1.008 ----- 0.284 RESID 69 (N): 1.800 ----- -1.002 0.443 -1.097 -0.324 RESID 73 (Q): ----- ----- -0.165 -2.068 ----- ----- RESID 74 (Q): 4.068 ----- -0.549 -1.836 1.630 0.430 RESID 75 (N): -4.895 ----- 0.498 -2.357 -1.331 0.016 RESID 76 (L): -3.572 ----- 0.261 0.488 0.731 0.913 RESID 77 (L): 1.929 ----- 0.330 -0.381 -0.241 1.435 RESID 78 (G): -0.983 ----- -1.297 0.296 ----- 0.169 RESID 79 (S): -3.790 ----- -1.162 0.161 0.840 0.296 RESID 80 (Y): -5.690 ----- 0.134 -0.454 1.260 -0.755 RESID 81 (D): -4.018 ----- -0.350 -0.328 -0.353 -0.590 RESID 82 (A): -1.212 ----- 0.721 -1.010 1.040 0.432 RESID 83 (F): -6.237 ----- 1.911 -2.936 0.563 -0.933 RESID 84 (L): 7.707 ----- -0.738 -0.658 1.323 1.319 RESID 85 (P): ----- ----- -1.123 -0.405 -0.022 ----- RESID 86 (I): -3.248 ----- 0.108 -1.364 3.217 0.372 RESID 87 (G): -2.629 ----- 0.532 0.249 ----- -0.214 RESID 88 (D): 2.159 ----- 0.907 -1.281 -0.623 -0.427 RESID 89 (N): -0.782 ----- 1.053 0.649 -0.414 -0.049 RESID 90 (N): -2.679 ----- -0.468 0.313 -2.742 -0.120 RESID 91 (T): 7.397 ----- 0.915 0.867 -2.793 -0.140 RESID 92 (K): -0.015 ----- -0.424 -0.488 0.579 0.553 RESID 93 (L): -5.625 ----- 0.396 -1.052 2.855 0.484 RESID 94 (F): -3.070 ----- -1.732 0.479 1.732 0.936 RESID 95 (G): -1.080 ----- -0.761 -0.922 ----- 0.004 RESID 96 (G): 0.735 ----- -0.142 0.718 ----- -0.013 RESID 97 (A): -4.189 ----- 1.612 -1.063 1.012 -0.231 RESID 98 (T): 5.275 ----- -0.515 0.217 1.120 0.283 RESID 99 (L): 0.848 ----- 1.130 -1.338 1.214 0.677 RESID 100 (G): -5.003 ----- -1.760 2.067 ----- 0.460 RESID 101 (L): 2.160 ----- 0.562 -1.875 -0.503 0.510 RESID 102 (V): -6.784 ----- 0.207 -0.998 1.302 -0.261 RESID 103 (K): -1.662 ----- 0.540 -0.189 -1.237 1.259 RESID 104 (L): 6.054 ----- -0.313 -0.819 1.253 0.276 RESID 105 (E): ----- ----- -0.346 -0.443 1.024 ----- RESID 106 (Q): 1.711 ----- 1.191 -0.665 0.003 0.275 RESID 107 (D): 3.519 ----- 0.575 -0.519 -0.152 -0.125 RESID 108 (G): -1.034 ----- -1.010 -0.737 ----- -0.570 RESID 109 (K): 1.183 ----- -0.356 0.092 -1.297 -0.139 RESID 110 (G): 1.175 ----- -0.096 -0.157 ----- 0.389 RESID 111 (F): 0.468 ----- -0.203 0.212 -0.976 -0.485 RESID 112 (K): 1.384 ----- 0.419 -0.232 -1.994 -0.431 RESID 113 (R): 1.338 ----- 0.641 -0.468 -0.612 -0.426 RESID 114 (D): 0.052 ----- 0.050 -0.404 -0.456 -0.554 RESID 115 (S): -1.587 ----- -1.958 -1.367 0.369 -0.231 RESID 116 (D): 2.158 ----- 0.507 -2.687 1.779 -0.083 RESID 117 (V): 0.240 ----- 0.958 -0.499 -0.529 -0.134 RESID 118 (G): -0.895 ----- -0.488 -1.090 ----- 0.733 RESID 119 (Y): -8.675 ----- 0.862 -2.331 0.722 -0.913 RESID 120 (A): -3.792 ----- -0.334 -0.112 0.548 0.644 RESID 121 (A): -4.047 ----- 0.044 -1.890 0.695 0.488 RESID 122 (G): -0.587 ----- -0.647 0.059 ----- 0.546 RESID 123 (L): -1.808 ----- 0.148 -0.664 1.107 0.174 RESID 124 (Q): -4.477 ----- 0.261 -1.541 -5.197 -0.062 RESID 125 (A): -5.505 ----- 0.386 -1.709 0.460 0.344 RESID 126 (G): -3.246 ----- -0.953 1.186 ----- 0.355 RESID 127 (I): 3.308 ----- -1.745 -2.089 0.853 0.230 RESID 128 (L): 1.057 ----- -2.631 -0.478 3.211 0.983 RESID 129 (Q): 0.738 ----- 0.028 -1.358 1.045 0.583 RESID 130 (E): 3.727 ----- 0.933 0.617 -3.148 -0.330 RESID 131 (L): 3.325 ----- -1.304 -0.914 0.090 0.347 RESID 132 (S): 0.954 ----- 0.816 -1.708 0.399 0.684 RESID 133 (K): ----- ----- 0.868 2.109 -0.442 ----- RESID 134 (N): -5.666 ----- 1.073 -0.402 0.657 -0.233 RESID 135 (A): 0.450 ----- 0.250 0.079 1.113 -0.257 RESID 136 (S): -1.751 ----- -0.728 -1.048 -0.598 0.374 RESID 137 (I): -5.938 ----- -0.979 -2.003 0.360 -0.190 RESID 138 (E): -1.840 ----- -1.601 -0.733 2.770 0.248 RESID 139 (G): -2.298 ----- -1.132 -1.087 ----- 0.164 RESID 140 (G): -3.076 ----- -2.900 -0.530 ----- -1.102 RESID 141 (Y): -0.210 ----- -0.573 -1.692 -0.618 -0.003 RESID 142 (R): 6.373 ----- -0.398 -1.756 1.060 -0.204 RESID 143 (Y): 4.324 ----- -1.202 -1.088 -0.598 -0.183 RESID 144 (L): 2.544 ----- 0.258 -2.392 -0.577 -0.565 RESID 145 (R): 1.600 ----- 0.034 -0.155 -2.149 0.097 RESID 146 (T): ----- ----- -0.774 -2.543 0.470 ----- RESID 147 (N): -5.082 ----- 0.604 -0.938 -3.224 -0.750 RESID 148 (A): -3.360 ----- -1.389 -0.533 -0.779 -0.644 RESID 149 (S): 4.992 ----- -0.297 -1.568 1.450 0.233 RESID 150 (T): 1.327 ----- -0.574 -2.117 -0.464 -0.140 RESID 151 (E): 1.388 ----- 0.875 0.090 0.016 -0.004 RESID 152 (M): 6.084 ----- -0.040 -1.079 2.769 0.019 RESID 153 (T): 0.491 ----- 0.020 -0.095 -0.786 0.074 RESID 156 (G): ----- ----- 0.507 0.377 ----- ----- RESID 157 (G): -1.243 ----- 0.291 -0.234 ----- -0.167 RESID 158 (N): -3.451 ----- -0.713 0.003 -0.701 -0.112 RESID 159 (K): -0.926 ----- 0.415 -1.810 0.692 -0.235 RESID 160 (L): 2.489 ----- 0.041 0.176 0.171 -0.176 RESID 161 (G): 1.236 ----- -0.659 -0.127 ----- -0.147 RESID 162 (S): 1.203 ----- -0.476 0.000 -0.244 -0.060 RESID 163 (L): 1.145 ----- 0.327 -0.658 0.223 -0.006 RESID 164 (D): 1.272 ----- 0.167 -0.394 -0.929 0.469 RESID 167 (S): ----- ----- -1.013 -0.420 ----- ----- RESID 168 (S): -1.809 ----- 1.571 -0.618 0.051 0.355 RESID 169 (S): ----- ----- -0.617 -1.103 1.755 ----- RESID 170 (Q): -1.624 ----- 0.102 -0.428 -0.398 0.922 RESID 171 (F): 5.039 ----- -0.839 -1.610 -0.297 -0.532 RESID 172 (Y): 0.577 ----- -2.256 -1.125 -0.186 -0.366 RESID 173 (L): -8.898 ----- 1.972 -1.820 0.515 0.963 RESID 174 (G): -3.398 ----- -1.263 -1.163 ----- -0.075 RESID 175 (A): -0.003 ----- -1.042 0.278 -0.576 0.610 RESID 176 (N): 0.358 ----- 0.471 -2.335 -0.966 0.312 RESID 177 (Y): -4.147 ----- -0.415 0.319 1.115 0.408 RESID 178 (K): -0.016 ----- -0.379 -0.992 0.834 0.551 DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 153 Average Difference: 0.578 +/- 3.815 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 164 Average Difference: 0.117 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 165 Average Difference: 0.612 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 137 Average Difference: 0.049 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 153 Average Difference: -0.032 +/- 0.523 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.447 -1.680 RESID 3 (D): C 175.809 175.809 174.928 0.881 RESID 3 (D): CA 53.303 53.303 53.735 -0.432 RESID 3 (D): CB 42.915 42.915 45.514 -2.599 RESID 3 (D): H 8.443 8.443 8.606 -0.163 RESID 4 (N): N 123.667 123.667 121.366 2.301 RESID 4 (N): C 174.736 174.736 174.752 -0.016 RESID 4 (N): CA 52.911 52.911 54.508 -1.597 RESID 4 (N): CB 39.160 39.160 39.208 -0.048 RESID 4 (N): H 8.923 8.923 8.917 0.006 RESID 5 (F): N 118.447 118.447 121.320 -2.873 RESID 5 (F): C 172.331 172.331 174.021 -1.690 RESID 5 (F): CA 56.052 56.052 57.410 -1.358 RESID 5 (F): CB 42.863 42.863 43.398 -0.535 RESID 5 (F): H 8.910 8.910 8.130 0.780 RESID 6 (V): N 116.195 116.195 116.963 -0.768 RESID 6 (V): C 174.144 174.144 174.137 0.007 RESID 6 (V): CA 58.529 58.529 60.572 -2.042 RESID 6 (V): CB 35.818 35.818 34.837 0.981 RESID 6 (V): H 8.903 8.903 8.924 -0.021 RESID 7 (G): N 110.150 110.150 112.682 -2.532 RESID 7 (G): C 170.825 170.825 171.841 -1.016 RESID 7 (G): CA 46.218 46.218 45.312 0.906 RESID 7 (G): H 8.670 8.670 8.671 -0.001 RESID 8 (L): N 120.059 120.059 118.826 1.233 RESID 8 (L): C 175.596 175.596 174.953 0.643 RESID 8 (L): CA 52.933 52.933 54.032 -1.099 RESID 8 (L): CB 47.663 47.663 46.150 1.514 RESID 8 (L): H 8.562 8.562 7.775 0.787 RESID 9 (T): N 112.180 112.180 111.280 0.900 RESID 9 (T): C 172.942 172.942 172.558 0.384 RESID 9 (T): CA 59.539 59.539 60.977 -1.438 RESID 9 (T): CB 70.735 70.735 70.840 -0.104 RESID 9 (T): H 9.114 9.114 8.028 1.086 RESID 10 (W): N 121.476 121.476 123.169 -1.693 RESID 10 (W): C 174.622 174.622 175.910 -1.288 RESID 10 (W): CA 56.418 56.418 55.686 0.732 RESID 10 (W): CB 31.877 31.877 33.099 -1.222 RESID 10 (W): H 9.022 9.022 8.747 0.275 RESID 11 (G): N 112.750 112.750 110.905 1.845 RESID 11 (G): C 171.655 171.655 172.771 -1.116 RESID 11 (G): CA 44.940 44.940 43.765 1.175 RESID 11 (G): H 7.798 7.798 8.899 -1.101 RESID 12 (E): N 117.292 117.292 123.601 -6.309 RESID 12 (E): C 175.810 175.810 175.881 -0.071 RESID 12 (E): CA 53.743 53.743 54.423 -0.680 RESID 12 (E): CB 31.361 31.361 31.627 -0.265 RESID 12 (E): H 8.223 8.223 8.656 -0.433 RESID 13 (T): N 123.477 123.477 119.668 3.809 RESID 13 (T): C 174.233 174.233 174.203 0.030 RESID 13 (T): CA 61.872 61.872 62.102 -0.230 RESID 13 (T): CB 69.374 69.374 69.385 -0.010 RESID 13 (T): H 8.722 8.722 8.083 0.639 RESID 14 (S): N 122.220 122.220 122.313 -0.093 RESID 14 (S): C 173.577 173.577 173.966 -0.389 RESID 14 (S): CA 56.934 56.934 58.375 -1.441 RESID 14 (S): CB 64.249 64.249 64.778 -0.529 RESID 14 (S): H 9.225 9.225 8.632 0.593 RESID 15 (N): N 125.159 125.159 122.699 2.460 RESID 15 (N): C 174.673 174.673 175.221 -0.548 RESID 15 (N): CA 51.888 51.888 53.669 -1.781 RESID 15 (N): CB 39.777 39.777 38.983 0.794 RESID 15 (N): H 8.745 8.745 8.601 0.144 RESID 16 (N): N 120.330 120.330 119.824 0.506 RESID 16 (N): C 175.886 175.886 175.265 0.621 RESID 16 (N): CA 52.780 52.780 53.196 -0.416 RESID 16 (N): CB 38.595 38.595 38.622 -0.027 RESID 16 (N): H 8.494 8.494 8.229 0.265 RESID 21 (K): C 176.705 176.705 175.758 0.947 RESID 21 (K): CA 56.683 56.683 55.376 1.307 RESID 22 (S): N 115.966 115.966 115.980 -0.014 RESID 22 (S): C 174.564 174.564 173.384 1.180 RESID 22 (S): CA 58.149 58.149 57.846 0.303 RESID 22 (S): CB 63.308 63.308 63.819 -0.511 RESID 22 (S): H 8.053 8.053 8.289 -0.236 RESID 23 (L): N 123.751 123.751 122.840 0.911 RESID 23 (L): C 176.968 176.968 176.498 0.470 RESID 23 (L): CA 55.269 55.269 55.286 -0.017 RESID 23 (L): CB 42.334 42.334 42.518 -0.184 RESID 23 (L): H 8.006 8.006 8.271 -0.265 RESID 24 (N): N 118.937 118.937 120.524 -1.587 RESID 24 (N): C 175.119 175.119 174.265 0.854 RESID 24 (N): CA 52.993 52.993 53.484 -0.492 RESID 24 (N): CB 38.255 38.255 39.047 -0.792 RESID 24 (N): H 8.136 8.136 8.651 -0.515 RESID 25 (R): N 121.500 121.500 120.144 1.356 RESID 25 (R): C 175.849 175.849 173.957 1.892 RESID 25 (R): CA 56.368 56.368 56.588 -0.220 RESID 25 (R): CB 30.366 30.366 29.869 0.496 RESID 25 (R): H 8.097 8.097 8.362 -0.265 RESID 26 (N): N 119.196 119.196 122.132 -2.936 RESID 26 (N): C 175.122 175.122 174.803 0.319 RESID 26 (N): CA 53.061 53.061 52.637 0.424 RESID 26 (N): CB 38.291 38.291 39.980 -1.689 RESID 26 (N): H 8.278 8.278 8.307 -0.029 RESID 27 (L): N 122.352 122.352 123.382 -1.030 RESID 27 (L): C 176.903 176.903 177.701 -0.798 RESID 27 (L): CA 55.326 55.326 55.898 -0.572 RESID 27 (L): CB 42.186 42.186 42.540 -0.354 RESID 27 (L): H 7.992 7.992 8.574 -0.582 RESID 28 (N): N 118.444 118.444 117.819 0.625 RESID 28 (N): C 174.754 174.754 173.912 0.842 RESID 28 (N): CA 52.960 52.960 53.138 -0.178 RESID 28 (N): CB 38.419 38.419 38.233 0.186 RESID 28 (N): H 8.216 8.216 8.340 -0.124 RESID 29 (S): N 116.471 116.471 117.840 -1.369 RESID 29 (S): C 172.778 172.778 173.567 -0.789 RESID 29 (S): CA 55.982 55.982 55.136 0.846 RESID 29 (S): CB 63.179 63.179 63.624 -0.445 RESID 29 (S): H 7.833 7.833 8.049 -0.216 RESID 30 (P): C 176.535 176.535 175.856 0.679 RESID 30 (P): CA 63.458 63.458 62.760 0.698 RESID 30 (P): CB 31.672 31.672 30.377 1.295 RESID 31 (N): N 118.189 118.189 119.046 -0.857 RESID 31 (N): C 175.075 175.075 173.678 1.397 RESID 31 (N): CA 53.051 53.051 53.795 -0.744 RESID 31 (N): CB 38.277 38.277 39.827 -1.550 RESID 31 (N): H 8.231 8.231 8.272 -0.041 RESID 32 (L): N 122.838 122.838 125.289 -2.451 RESID 32 (L): C 176.800 176.800 176.337 0.463 RESID 32 (L): CA 55.107 55.107 55.135 -0.028 RESID 32 (L): CB 42.291 42.291 41.764 0.527 RESID 32 (L): H 8.011 8.011 8.392 -0.381 RESID 33 (D): N 120.740 120.740 125.432 -4.692 RESID 33 (D): C 175.863 175.863 175.914 -0.051 RESID 33 (D): CA 54.331 54.331 53.911 0.420 RESID 33 (D): CB 40.758 40.758 41.355 -0.597 RESID 33 (D): H 8.151 8.151 8.606 -0.455 RESID 34 (K): N 120.746 120.746 121.807 -1.061 RESID 34 (K): C 175.912 175.912 175.969 -0.057 RESID 34 (K): CA 55.865 55.865 55.852 0.013 RESID 34 (K): CB 32.738 32.738 31.789 0.949 RESID 34 (K): H 7.933 7.933 8.369 -0.436 RESID 35 (V): N 121.590 121.590 117.798 3.792 RESID 35 (V): C 175.691 175.691 175.870 -0.179 RESID 35 (V): CA 62.186 62.186 63.335 -1.149 RESID 35 (V): CB 32.591 32.591 31.668 0.923 RESID 35 (V): H 7.995 7.995 7.420 0.575 RESID 36 (I): N 124.025 124.025 124.524 -0.499 RESID 36 (I): C 175.266 175.266 175.867 -0.601 RESID 36 (I): CA 60.495 60.495 62.097 -1.602 RESID 36 (I): CB 38.489 38.489 37.861 0.628 RESID 36 (I): H 8.034 8.034 8.526 -0.492 RESID 37 (D): N 125.860 125.860 120.618 5.242 RESID 37 (D): C 175.014 175.014 174.678 0.336 RESID 37 (D): CA 53.719 53.719 54.662 -0.943 RESID 37 (D): CB 41.755 41.755 39.600 2.155 RESID 37 (D): H 8.190 8.190 8.326 -0.136 RESID 38 (N): N 120.770 120.770 117.467 3.303 RESID 38 (N): C 174.821 174.821 175.458 -0.637 RESID 38 (N): CA 53.157 53.157 54.318 -1.161 RESID 38 (N): CB 38.663 38.663 38.637 0.026 RESID 38 (N): H 8.334 8.334 8.571 -0.237 RESID 39 (T): N 115.976 115.976 110.151 5.825 RESID 39 (T): C 175.226 175.226 174.465 0.761 RESID 39 (T): CA 62.215 62.215 62.146 0.069 RESID 39 (T): CB 69.618 69.618 70.530 -0.912 RESID 39 (T): H 8.508 8.508 8.436 0.072 RESID 40 (G): N 115.818 115.818 110.761 5.057 RESID 40 (G): C 172.862 172.862 172.526 0.336 RESID 40 (G): CA 46.168 46.168 44.721 1.447 RESID 40 (G): H 8.819 8.819 8.314 0.505 RESID 41 (T): N 119.787 119.787 114.798 4.989 RESID 41 (T): C 172.914 172.914 172.599 0.315 RESID 41 (T): CA 61.321 61.321 60.693 0.628 RESID 41 (T): CB 71.499 71.499 71.887 -0.388 RESID 41 (T): H 8.117 8.117 7.816 0.301 RESID 42 (W): N 128.090 128.090 127.342 0.748 RESID 42 (W): C 174.627 174.627 174.692 -0.065 RESID 42 (W): CA 55.122 55.122 56.213 -1.091 RESID 42 (W): CB 31.905 31.905 32.944 -1.039 RESID 42 (W): H 8.178 8.178 8.891 -0.713 RESID 43 (G): N 109.883 109.883 113.709 -3.826 RESID 43 (G): C 172.317 172.317 171.842 0.475 RESID 43 (G): CA 44.176 44.176 44.929 -0.753 RESID 43 (G): H 8.892 8.892 8.383 0.509 RESID 44 (I): N 118.005 118.005 115.277 2.728 RESID 44 (I): C 173.071 173.071 173.829 -0.758 RESID 44 (I): CA 58.606 58.606 58.621 -0.015 RESID 44 (I): CB 42.130 42.130 41.837 0.294 RESID 44 (I): H 8.879 8.879 7.763 1.116 RESID 45 (R): N 120.855 120.855 119.838 1.017 RESID 45 (R): C 174.942 174.942 174.549 0.393 RESID 45 (R): CA 52.889 52.889 54.398 -1.509 RESID 45 (R): CB 33.952 33.952 34.757 -0.805 RESID 45 (R): H 8.708 8.708 8.819 -0.111 RESID 46 (A): N 119.127 119.127 127.329 -8.202 RESID 46 (A): C 175.693 175.693 175.089 0.604 RESID 46 (A): CA 50.620 50.620 52.261 -1.641 RESID 46 (A): CB 21.782 21.782 21.583 0.199 RESID 46 (A): H 8.419 8.419 8.227 0.192 RESID 47 (G): N 107.350 107.350 109.862 -2.512 RESID 47 (G): C 171.353 171.353 172.083 -0.730 RESID 47 (G): CA 45.630 45.630 46.011 -0.381 RESID 47 (G): H 7.819 7.819 9.270 -1.451 RESID 48 (Q): N 118.061 118.061 118.801 -0.740 RESID 48 (Q): C 173.671 173.671 174.002 -0.331 RESID 48 (Q): CA 54.365 54.365 55.023 -0.658 RESID 48 (Q): CB 32.912 32.912 31.684 1.228 RESID 48 (Q): H 8.483 8.483 8.270 0.213 RESID 49 (Q): N 122.691 122.691 123.494 -0.803 RESID 49 (Q): C 173.291 173.291 174.453 -1.162 RESID 49 (Q): CA 54.593 54.593 56.276 -1.683 RESID 49 (Q): CB 30.750 30.750 31.329 -0.579 RESID 49 (Q): H 9.319 9.319 9.313 0.006 RESID 50 (F): N 126.379 126.379 125.012 1.367 RESID 50 (F): C 175.918 175.918 176.056 -0.138 RESID 50 (F): CA 55.013 55.013 55.982 -0.969 RESID 50 (F): CB 39.974 39.974 42.040 -2.066 RESID 50 (F): H 8.781 8.781 9.390 -0.609 RESID 51 (E): N 121.087 121.087 121.295 -0.208 RESID 51 (E): C 178.452 178.452 176.190 2.262 RESID 51 (E): CA 60.435 60.435 58.743 1.692 RESID 51 (E): CB 28.686 28.686 29.236 -0.550 RESID 51 (E): H 8.975 8.975 7.649 1.327 RESID 52 (Q): N 111.198 111.198 116.051 -4.853 RESID 52 (Q): C 176.031 176.031 175.007 1.024 RESID 52 (Q): CA 55.836 55.836 55.211 0.625 RESID 52 (Q): CB 28.617 28.617 30.001 -1.384 RESID 52 (Q): H 7.955 7.955 7.700 0.255 RESID 53 (G): N 110.800 110.800 106.837 3.963 RESID 53 (G): C 169.076 169.076 172.163 -3.087 RESID 53 (G): CA 45.303 45.303 46.178 -0.875 RESID 53 (G): H 6.696 6.696 7.441 -0.745 RESID 54 (R): N 111.857 111.857 120.053 -8.196 RESID 54 (R): C 172.397 172.397 173.800 -1.403 RESID 54 (R): CA 54.227 54.227 55.827 -1.600 RESID 54 (R): CB 31.755 31.755 34.449 -2.694 RESID 54 (R): H 8.216 8.216 9.272 -1.056 RESID 55 (Y): N 116.379 116.379 128.840 -12.461 RESID 55 (Y): C 175.461 175.461 174.234 1.227 RESID 55 (Y): CA 55.296 55.296 55.118 0.178 RESID 55 (Y): CB 41.539 41.539 41.703 -0.164 RESID 55 (Y): H 8.477 8.477 8.986 -0.509 RESID 56 (Y): N 114.651 114.651 119.179 -4.528 RESID 56 (Y): C 173.431 173.431 172.279 1.152 RESID 56 (Y): CA 55.886 55.886 56.373 -0.487 RESID 56 (Y): CB 37.595 37.595 38.690 -1.095 RESID 56 (Y): H 8.221 8.221 7.255 0.966 RESID 57 (A): N 125.460 125.460 125.330 0.130 RESID 57 (A): C 175.737 175.737 176.372 -0.635 RESID 57 (A): CA 49.148 49.148 50.060 -0.912 RESID 57 (A): CB 20.777 20.777 21.071 -0.294 RESID 57 (A): H 9.034 9.034 8.007 1.027 RESID 58 (T): N 116.923 116.923 115.910 1.013 RESID 58 (T): C 173.462 173.462 173.198 0.264 RESID 58 (T): CA 61.458 61.458 61.165 0.293 RESID 58 (T): CB 71.683 71.683 71.614 0.069 RESID 58 (T): H 8.907 8.907 8.363 0.544 RESID 59 (Y): N 126.784 126.784 128.346 -1.562 RESID 59 (Y): C 173.954 173.954 174.662 -0.708 RESID 59 (Y): CA 55.682 55.682 55.634 0.048 RESID 59 (Y): CB 41.320 41.320 38.875 2.445 RESID 59 (Y): H 8.974 8.974 8.357 0.617 RESID 60 (E): N 124.211 124.211 125.954 -1.743 RESID 60 (E): C 173.989 173.989 175.758 -1.769 RESID 60 (E): CA 52.924 52.924 54.696 -1.772 RESID 60 (E): CB 33.742 33.742 33.914 -0.172 RESID 60 (E): H 8.049 8.049 9.032 -0.983 RESID 61 (N): N 118.358 118.358 117.003 1.355 RESID 61 (N): C 173.609 173.609 173.867 -0.258 RESID 61 (N): CA 52.281 52.281 52.928 -0.647 RESID 61 (N): H 8.155 8.155 8.143 0.012 RESID 62 (I): C 174.902 174.902 175.209 -0.307 RESID 62 (I): CA 60.980 60.980 60.052 0.928 RESID 62 (I): CB 40.772 40.772 39.895 0.877 RESID 63 (S): N 121.368 121.368 123.600 -2.232 RESID 63 (S): C 173.027 173.027 174.210 -1.183 RESID 63 (S): CA 57.295 57.295 58.182 -0.887 RESID 63 (S): CB 64.306 64.306 63.311 0.995 RESID 63 (S): H 8.339 8.339 8.740 -0.401 RESID 64 (D): N 124.300 124.300 126.554 -2.254 RESID 64 (D): C 176.570 176.570 175.654 0.916 RESID 64 (D): CA 53.291 53.291 53.228 0.063 RESID 64 (D): CB 42.484 42.484 41.823 0.661 RESID 64 (D): H 8.596 8.596 8.350 0.246 RESID 65 (T): N 116.756 116.756 111.988 4.768 RESID 65 (T): C 175.975 175.975 175.395 0.580 RESID 65 (T): CA 61.608 61.608 61.658 -0.050 RESID 65 (T): CB 68.856 68.856 69.891 -1.035 RESID 65 (T): H 8.581 8.581 7.909 0.672 RESID 66 (S): N 119.276 119.276 117.444 1.832 RESID 66 (S): CA 59.728 59.728 60.538 -0.810 RESID 66 (S): CB 63.514 63.514 63.276 0.238 RESID 66 (S): H 8.492 8.492 8.761 -0.269 RESID 67 (S): C 175.122 175.122 174.947 0.175 RESID 67 (S): CA 58.554 58.554 59.239 -0.685 RESID 68 (G): N 110.266 110.266 109.336 0.930 RESID 68 (G): C 173.832 173.832 173.186 0.646 RESID 68 (G): CA 45.207 45.207 44.329 0.878 RESID 68 (G): H 8.184 8.184 7.572 0.612 RESID 69 (N): N 118.584 118.584 118.830 -0.246 RESID 69 (N): C 174.239 174.239 176.196 -1.957 RESID 69 (N): CA 52.730 52.730 53.212 -0.481 RESID 69 (N): CB 38.938 38.938 38.982 -0.044 RESID 69 (N): H 7.972 7.972 8.397 -0.425 RESID 73 (Q): C 173.610 173.610 174.479 -0.869 RESID 73 (Q): CA 53.449 53.449 55.231 -1.782 RESID 74 (Q): N 123.659 123.659 117.147 6.512 RESID 74 (Q): C 173.276 173.276 173.545 -0.269 RESID 74 (Q): CA 53.544 53.544 55.093 -1.549 RESID 74 (Q): CB 34.344 34.344 32.281 2.063 RESID 74 (Q): H 8.697 8.697 8.337 0.360 RESID 75 (N): N 118.720 118.720 123.980 -5.260 RESID 75 (N): C 173.733 173.733 172.547 1.186 RESID 75 (N): CA 50.269 50.269 52.581 -2.312 RESID 75 (N): CB 40.070 40.070 42.495 -2.425 RESID 75 (N): H 8.295 8.295 9.101 -0.806 RESID 76 (L): N 124.353 124.353 128.122 -3.769 RESID 76 (L): C 174.267 174.267 174.230 0.037 RESID 76 (L): CA 53.916 53.916 53.224 0.692 RESID 76 (L): CB 44.633 44.633 44.403 0.230 RESID 76 (L): H 8.847 8.847 7.850 0.997 RESID 77 (L): N 124.437 124.437 120.925 3.512 RESID 77 (L): C 175.188 175.188 174.650 0.538 RESID 77 (L): CA 52.934 52.934 52.963 -0.029 RESID 77 (L): CB 45.115 45.115 45.657 -0.542 RESID 77 (L): H 9.222 9.222 7.859 1.363 RESID 78 (G): N 107.288 107.288 107.459 -0.171 RESID 78 (G): C 171.733 171.733 173.674 -1.941 RESID 78 (G): CA 44.160 44.160 44.020 0.140 RESID 78 (G): H 9.132 9.132 8.394 0.738 RESID 79 (S): N 117.437 117.437 121.692 -4.255 RESID 79 (S): C 171.279 171.279 173.272 -1.993 RESID 79 (S): CA 57.272 57.272 56.443 0.829 RESID 79 (S): CB 65.596 65.596 64.212 1.384 RESID 79 (S): H 8.210 8.210 7.700 0.510 RESID 80 (Y): N 122.901 122.901 126.368 -3.467 RESID 80 (Y): C 173.757 173.757 174.694 -0.937 RESID 80 (Y): CA 56.243 56.243 58.161 -1.918 RESID 80 (Y): CB 42.570 42.570 39.404 3.166 RESID 80 (Y): H 8.092 8.092 9.096 -1.004 RESID 81 (D): N 122.808 122.808 121.955 0.853 RESID 81 (D): C 173.607 173.607 173.831 -0.224 RESID 81 (D): CA 52.665 52.665 52.308 0.357 RESID 81 (D): CB 45.787 45.787 45.351 0.436 RESID 81 (D): H 8.268 8.268 8.633 -0.365 RESID 82 (A): N 121.201 121.201 120.415 0.786 RESID 82 (A): C 177.094 177.094 176.188 0.906 RESID 82 (A): CA 49.745 49.745 50.877 -1.132 RESID 82 (A): CB 21.511 21.511 21.430 0.081 RESID 82 (A): H 8.931 8.931 8.546 0.385 RESID 83 (F): N 116.305 116.305 121.170 -4.865 RESID 83 (F): C 176.299 176.299 174.091 2.208 RESID 83 (F): CA 52.664 52.664 55.948 -3.284 RESID 83 (F): CB 42.121 42.121 41.361 0.760 RESID 83 (F): H 7.404 7.404 8.323 -0.919 RESID 84 (L): N 122.208 122.208 121.308 0.900 RESID 84 (L): C 173.599 173.599 174.532 -0.933 RESID 84 (L): CA 51.874 51.874 52.267 -0.393 RESID 84 (L): CB 45.366 45.366 46.796 -1.430 RESID 84 (L): H 9.049 9.049 8.298 0.751 RESID 85 (P): C 175.877 175.877 175.826 0.051 RESID 85 (P): CA 63.041 63.041 62.934 0.107 RESID 85 (P): CB 31.486 31.486 31.422 0.064 RESID 86 (I): N 119.588 119.588 126.992 -7.404 RESID 86 (I): C 175.749 175.749 175.850 -0.101 RESID 86 (I): CA 59.267 59.267 59.820 -0.553 RESID 86 (I): CB 39.835 39.835 37.307 2.528 RESID 86 (I): H 8.205 8.205 7.747 0.458 RESID 87 (G): N 112.396 112.396 117.494 -5.098 RESID 87 (G): C 174.218 174.218 174.266 -0.048 RESID 87 (G): CA 45.692 45.692 45.436 0.256 RESID 87 (G): H 8.364 8.364 8.884 -0.520 RESID 88 (D): N 122.109 122.109 120.126 1.983 RESID 88 (D): C 175.839 175.839 175.360 0.479 RESID 88 (D): CA 53.535 53.535 54.642 -1.107 RESID 88 (D): CB 41.132 41.132 42.031 -0.899 RESID 88 (D): H 8.249 8.249 8.344 -0.095 RESID 89 (N): N 116.308 116.308 117.063 -0.755 RESID 89 (N): C 175.100 175.100 174.367 0.733 RESID 89 (N): CA 53.922 53.922 53.755 0.168 RESID 89 (N): CB 38.183 38.183 38.855 -0.672 RESID 89 (N): H 8.449 8.449 8.568 -0.119 RESID 90 (N): N 115.987 115.987 116.848 -0.861 RESID 90 (N): C 173.909 173.909 174.482 -0.573 RESID 90 (N): CA 54.386 54.386 53.610 0.776 RESID 90 (N): CB 37.657 37.657 40.781 -3.124 RESID 90 (N): H 8.477 8.477 8.712 -0.235 RESID 91 (T): N 116.991 116.991 110.571 6.420 RESID 91 (T): C 173.763 173.763 172.750 1.013 RESID 91 (T): CA 62.170 62.170 61.084 1.086 RESID 91 (T): CB 68.706 68.706 71.999 -3.293 RESID 91 (T): H 7.600 7.600 7.662 -0.062 RESID 92 (K): N 124.349 124.349 123.594 0.755 RESID 92 (K): C 175.815 175.815 175.969 -0.154 RESID 92 (K): CA 54.406 54.406 55.261 -0.855 RESID 92 (K): CB 34.498 34.498 33.674 0.824 RESID 92 (K): H 9.249 9.249 8.784 0.465 RESID 93 (L): N 123.462 123.462 128.614 -5.152 RESID 93 (L): C 176.260 176.260 175.826 0.434 RESID 93 (L): CA 53.829 53.829 55.111 -1.282 RESID 93 (L): CB 43.614 43.614 40.712 2.902 RESID 93 (L): H 8.650 8.650 8.199 0.451 RESID 94 (F): N 119.497 119.497 122.469 -2.972 RESID 94 (F): C 173.154 173.154 174.816 -1.662 RESID 94 (F): CA 55.136 55.136 54.665 0.471 RESID 94 (F): CB 44.093 44.093 42.258 1.835 RESID 94 (F): H 8.485 8.485 7.578 0.907 RESID 95 (G): N 105.945 105.945 107.096 -1.151 RESID 95 (G): C 171.815 171.815 172.566 -0.751 RESID 95 (G): CA 44.382 44.382 45.359 -0.977 RESID 95 (G): H 8.256 8.256 8.297 -0.041 RESID 96 (G): N 110.432 110.432 109.342 1.090 RESID 96 (G): C 171.826 171.826 171.992 -0.166 RESID 96 (G): CA 46.886 46.886 46.194 0.692 RESID 96 (G): H 9.005 9.005 8.544 0.461 RESID 97 (A): N 117.509 117.509 121.036 -3.527 RESID 97 (A): C 176.928 176.928 175.242 1.686 RESID 97 (A): CA 49.401 49.401 49.986 -0.585 RESID 97 (A): CB 23.425 23.425 22.641 0.784 RESID 97 (A): H 8.039 8.039 8.599 -0.560 RESID 98 (T): N 118.891 118.891 112.705 6.186 RESID 98 (T): C 172.492 172.492 172.791 -0.299 RESID 98 (T): CA 61.730 61.730 61.568 0.162 RESID 98 (T): CB 73.046 73.046 70.999 2.047 RESID 98 (T): H 8.379 8.379 8.072 0.307 RESID 99 (L): N 124.958 124.958 121.898 3.060 RESID 99 (L): C 175.753 175.753 174.722 1.031 RESID 99 (L): CA 53.474 53.474 54.288 -0.814 RESID 99 (L): CB 47.243 47.243 45.171 2.072 RESID 99 (L): H 8.880 8.880 8.292 0.588 RESID 100 (G): N 106.645 106.645 110.430 -3.785 RESID 100 (G): C 169.886 169.886 171.898 -2.012 RESID 100 (G): CA 46.631 46.631 45.139 1.492 RESID 100 (G): H 8.635 8.635 8.545 0.090 RESID 101 (L): N 121.823 121.823 121.056 0.767 RESID 101 (L): C 174.876 174.876 174.388 0.488 RESID 101 (L): CA 53.071 53.071 54.699 -1.628 RESID 101 (L): CB 46.646 46.646 46.239 0.407 RESID 101 (L): H 9.088 9.088 8.219 0.869 RESID 102 (V): N 118.857 118.857 125.670 -6.813 RESID 102 (V): C 174.015 174.015 174.374 -0.359 RESID 102 (V): CA 59.666 59.666 61.957 -2.291 RESID 102 (V): CB 35.406 35.406 32.869 2.537 RESID 102 (V): H 8.291 8.291 8.132 0.159 RESID 103 (K): N 126.552 126.552 128.945 -2.393 RESID 103 (K): C 174.712 174.712 173.919 0.793 RESID 103 (K): CA 54.433 54.433 54.606 -0.173 RESID 103 (K): CB 35.733 35.733 35.733 -0.000 RESID 103 (K): H 9.141 9.141 8.370 0.771 RESID 104 (L): N 129.605 129.605 124.511 5.094 RESID 104 (L): C 175.344 175.344 175.515 -0.171 RESID 104 (L): CA 53.492 53.492 53.109 0.383 RESID 104 (L): CB 45.004 45.004 45.548 -0.544 RESID 104 (L): H 8.921 8.921 8.545 0.376 RESID 105 (E): C 174.715 174.715 175.249 -0.534 RESID 105 (E): CA 54.626 54.626 54.948 -0.322 RESID 105 (E): CB 33.055 33.055 31.634 1.421 RESID 106 (Q): N 121.991 121.991 123.388 -1.397 RESID 106 (Q): C 175.002 175.002 174.339 0.663 RESID 106 (Q): CA 54.679 54.679 55.572 -0.893 RESID 106 (Q): CB 30.252 30.252 29.913 0.339 RESID 106 (Q): H 8.532 8.532 8.361 0.171 RESID 107 (D): N 123.884 123.884 122.713 1.171 RESID 107 (D): C 176.352 176.352 175.933 0.419 RESID 107 (D): CA 54.108 54.108 53.906 0.202 RESID 107 (D): CB 41.448 41.448 41.756 -0.308 RESID 107 (D): H 8.414 8.414 8.505 -0.091 RESID 108 (G): N 110.294 110.294 111.221 -0.927 RESID 108 (G): C 174.111 174.111 174.169 -0.058 RESID 108 (G): CA 44.992 44.992 44.620 0.372 RESID 108 (G): H 8.226 8.226 8.230 -0.004 RESID 109 (K): N 121.045 121.045 121.791 -0.746 RESID 109 (K): C 176.988 176.988 177.089 -0.101 RESID 109 (K): CA 56.243 56.243 55.811 0.432 RESID 109 (K): CB 31.957 31.957 32.543 -0.586 RESID 109 (K): H 8.130 8.130 8.421 -0.291 RESID 110 (G): N 109.975 109.975 108.786 1.189 RESID 110 (G): C 173.856 173.856 174.134 -0.278 RESID 110 (G): CA 44.969 44.969 44.562 0.408 RESID 110 (G): H 8.313 8.313 8.227 0.086 RESID 111 (F): N 119.873 119.873 121.271 -1.398 RESID 111 (F): C 175.195 175.195 175.591 -0.396 RESID 111 (F): CA 57.334 57.334 57.722 -0.388 RESID 111 (F): CB 39.311 39.311 40.176 -0.865 RESID 111 (F): H 7.848 7.848 8.253 -0.405 RESID 112 (K): N 122.900 122.900 125.327 -2.427 RESID 112 (K): C 175.898 175.898 176.466 -0.568 RESID 112 (K): CA 55.928 55.928 55.927 0.001 RESID 112 (K): CB 32.741 32.741 33.240 -0.499 RESID 112 (K): H 8.073 8.073 8.816 -0.743 RESID 113 (R): N 123.302 123.302 121.345 1.957 RESID 113 (R): C 175.762 175.762 174.907 0.855 RESID 113 (R): CA 55.877 55.877 55.321 0.556 RESID 113 (R): CB 30.678 30.678 32.834 -2.156 RESID 113 (R): H 8.277 8.277 8.523 -0.246 RESID 114 (D): N 122.193 122.193 121.904 0.289 RESID 114 (D): C 175.875 175.875 175.236 0.639 RESID 114 (D): CA 54.219 54.219 54.278 -0.059 RESID 114 (D): CB 41.279 41.279 40.953 0.326 RESID 114 (D): H 8.300 8.300 8.638 -0.338 RESID 115 (S): N 114.844 114.844 118.728 -3.884 RESID 115 (S): C 173.567 173.567 173.294 0.273 RESID 115 (S): CA 57.538 57.538 58.145 -0.607 RESID 115 (S): CB 64.306 64.306 64.759 -0.453 RESID 115 (S): H 8.071 8.071 8.201 -0.130 RESID 116 (D): N 122.371 122.371 123.030 -0.659 RESID 116 (D): C 175.096 175.096 174.645 0.451 RESID 116 (D): CA 53.960 53.960 54.715 -0.755 RESID 116 (D): CB 42.394 42.394 42.882 -0.487 RESID 116 (D): H 8.400 8.400 8.406 -0.006 RESID 117 (V): N 120.462 120.462 121.202 -0.740 RESID 117 (V): C 175.349 175.349 173.993 1.356 RESID 117 (V): CA 60.785 60.785 62.040 -1.255 RESID 117 (V): CB 33.507 33.507 33.852 -0.345 RESID 117 (V): H 8.014 8.014 7.742 0.272 RESID 118 (G): N 112.807 112.807 114.009 -1.202 RESID 118 (G): C 172.079 172.079 172.324 -0.245 RESID 118 (G): CA 43.255 43.255 44.103 -0.848 RESID 118 (G): H 8.871 8.871 7.868 1.003 RESID 119 (Y): N 117.704 117.704 121.087 -3.383 RESID 119 (Y): C 175.024 175.024 174.936 0.088 RESID 119 (Y): CA 55.968 55.968 58.211 -2.243 RESID 119 (Y): CB 41.089 41.089 38.852 2.237 RESID 119 (Y): H 8.406 8.406 8.580 -0.174 RESID 120 (A): N 122.050 122.050 128.766 -6.716 RESID 120 (A): C 175.218 175.218 175.726 -0.508 RESID 120 (A): CA 49.661 49.661 50.009 -0.348 RESID 120 (A): CB 23.187 23.187 21.272 1.915 RESID 120 (A): H 8.605 8.605 7.727 0.878 RESID 121 (A): N 119.839 119.839 125.686 -5.847 RESID 121 (A): C 175.881 175.881 175.859 0.022 RESID 121 (A): CA 50.340 50.340 52.072 -1.732 RESID 121 (A): CB 22.465 22.465 21.900 0.565 RESID 121 (A): H 8.476 8.476 8.026 0.450 RESID 122 (G): N 107.807 107.807 108.350 -0.543 RESID 122 (G): C 171.191 171.191 171.942 -0.751 RESID 122 (G): CA 46.065 46.065 45.777 0.288 RESID 122 (G): H 8.931 8.931 8.703 0.228 RESID 123 (L): N 118.400 118.400 115.692 2.708 RESID 123 (L): C 174.684 174.684 174.280 0.404 RESID 123 (L): CA 53.227 53.227 53.937 -0.710 RESID 123 (L): CB 48.385 48.385 45.721 2.664 RESID 123 (L): H 8.351 8.351 8.142 0.209 RESID 124 (Q): N 113.455 113.455 115.712 -2.257 RESID 124 (Q): C 173.895 173.895 174.082 -0.187 RESID 124 (Q): CA 54.004 54.004 54.857 -0.853 RESID 124 (Q): CB 28.135 28.135 32.643 -4.508 RESID 124 (Q): H 8.159 8.159 8.401 -0.242 RESID 125 (A): N 118.711 118.711 120.131 -1.420 RESID 125 (A): C 174.962 174.962 174.939 0.023 RESID 125 (A): CA 50.796 50.796 52.584 -1.788 RESID 125 (A): CB 22.006 22.006 21.462 0.544 RESID 125 (A): H 8.638 8.638 8.151 0.487 RESID 126 (G): N 103.783 103.783 107.279 -3.496 RESID 126 (G): C 170.390 170.390 171.317 -0.927 RESID 126 (G): CA 46.410 46.410 45.301 1.109 RESID 126 (G): H 7.103 7.103 7.507 -0.404 RESID 127 (I): N 118.306 118.306 115.489 2.817 RESID 127 (I): C 172.353 172.353 173.909 -1.556 RESID 127 (I): CA 58.593 58.593 59.977 -1.384 RESID 127 (I): CB 42.164 42.164 40.622 1.542 RESID 127 (I): H 8.564 8.564 8.723 -0.159 RESID 128 (L): N 129.339 129.339 128.480 0.859 RESID 128 (L): C 173.613 173.613 176.065 -2.452 RESID 128 (L): CA 53.528 53.528 54.017 -0.489 RESID 128 (L): CB 46.804 46.804 43.735 3.069 RESID 128 (L): H 9.236 9.236 8.453 0.783 RESID 129 (Q): N 126.801 126.801 125.845 0.956 RESID 129 (Q): C 175.093 175.093 174.895 0.198 RESID 129 (Q): CA 53.194 53.194 55.045 -1.851 RESID 129 (Q): CB 30.947 30.947 29.967 0.980 RESID 129 (Q): H 9.352 9.352 8.895 0.457 RESID 130 (E): N 126.822 126.822 124.065 2.757 RESID 130 (E): C 176.651 176.651 175.928 0.723 RESID 130 (E): CA 56.181 56.181 55.274 0.907 RESID 130 (E): CB 27.761 27.761 31.744 -3.983 RESID 130 (E): H 8.518 8.518 8.879 -0.361 RESID 131 (L): N 126.031 126.031 125.224 0.807 RESID 131 (L): C 176.044 176.044 177.673 -1.629 RESID 131 (L): CA 55.175 55.175 56.409 -1.234 RESID 131 (L): CB 43.855 43.855 43.218 0.637 RESID 131 (L): H 8.708 8.708 8.222 0.486 RESID 132 (S): N 113.049 113.049 111.101 1.948 RESID 132 (S): C 174.092 174.092 173.294 0.798 RESID 132 (S): CA 55.993 55.993 57.895 -1.902 RESID 132 (S): CB 64.945 64.945 64.239 0.706 RESID 132 (S): H 8.282 8.282 7.707 0.575 RESID 133 (K): C 176.346 176.346 175.474 0.872 RESID 133 (K): CA 58.497 58.497 56.453 2.044 RESID 133 (K): CB 31.009 31.009 31.221 -0.212 RESID 134 (N): N 110.795 110.795 117.331 -6.536 RESID 134 (N): C 173.897 173.897 173.755 0.142 RESID 134 (N): CA 53.578 53.578 53.541 0.037 RESID 134 (N): CB 40.830 40.830 41.237 -0.407 RESID 134 (N): H 7.761 7.761 8.167 -0.406 RESID 135 (A): N 122.181 122.181 120.237 1.944 RESID 135 (A): C 176.250 176.250 174.842 1.408 RESID 135 (A): CA 51.157 51.157 51.197 -0.040 RESID 135 (A): CB 22.133 22.133 21.639 0.494 RESID 135 (A): H 7.562 7.562 7.708 -0.146 RESID 136 (S): N 114.617 114.617 114.049 0.568 RESID 136 (S): C 172.507 172.507 172.751 -0.244 RESID 136 (S): CA 56.164 56.164 56.401 -0.237 RESID 136 (S): CB 66.255 66.255 65.637 0.618 RESID 136 (S): H 8.717 8.717 8.097 0.620 RESID 137 (I): N 114.495 114.495 115.349 -0.854 RESID 137 (I): C 173.136 173.136 173.257 -0.121 RESID 137 (I): CA 58.420 58.420 59.818 -1.398 RESID 137 (I): CB 42.700 42.700 42.181 0.519 RESID 137 (I): H 8.592 8.592 8.795 -0.203 RESID 138 (E): N 122.016 122.016 123.489 -1.473 RESID 138 (E): C 173.792 173.792 175.152 -1.360 RESID 138 (E): CA 53.537 53.537 54.607 -1.070 RESID 138 (E): CB 35.118 35.118 33.554 1.564 RESID 138 (E): H 8.902 8.902 8.224 0.678 RESID 139 (G): N 107.847 107.847 111.447 -3.600 RESID 139 (G): C 171.817 171.817 172.643 -0.826 RESID 139 (G): CA 44.070 44.070 44.886 -0.816 RESID 139 (G): H 8.485 8.485 8.250 0.235 RESID 140 (G): N 108.290 108.290 109.093 -0.803 RESID 140 (G): C 169.172 169.172 172.177 -3.005 RESID 140 (G): CA 45.714 45.714 46.207 -0.493 RESID 140 (G): H 7.841 7.841 8.745 -0.904 RESID 141 (Y): N 119.674 119.674 119.468 0.206 RESID 141 (Y): C 173.643 173.643 174.574 -0.931 RESID 141 (Y): CA 55.179 55.179 56.737 -1.558 RESID 141 (Y): CB 43.144 43.144 43.340 -0.196 RESID 141 (Y): H 8.726 8.726 8.861 -0.135 RESID 142 (R): N 125.021 125.021 120.286 4.735 RESID 142 (R): C 173.533 173.533 173.807 -0.274 RESID 142 (R): CA 53.813 53.813 54.745 -0.932 RESID 142 (R): CB 33.239 33.239 33.242 -0.003 RESID 142 (R): H 8.502 8.502 7.973 0.529 RESID 143 (Y): N 128.805 128.805 123.984 4.821 RESID 143 (Y): C 173.475 173.475 174.664 -1.189 RESID 143 (Y): CA 56.428 56.428 56.647 -0.219 RESID 143 (Y): CB 41.642 41.642 41.218 0.424 RESID 143 (Y): H 8.978 8.978 9.128 -0.150 RESID 144 (L): N 125.513 125.513 121.402 4.111 RESID 144 (L): C 175.370 175.370 175.225 0.145 RESID 144 (L): CA 52.893 52.893 53.790 -0.897 RESID 144 (L): CB 45.924 45.924 46.890 -0.966 RESID 144 (L): H 8.117 8.117 8.801 -0.684 RESID 145 (R): N 122.193 122.193 120.320 1.873 RESID 145 (R): C 175.452 175.452 175.159 0.293 RESID 145 (R): CA 54.077 54.077 54.709 -0.632 RESID 145 (R): CB 31.377 31.377 33.912 -2.535 RESID 145 (R): H 8.810 8.810 8.614 0.196 RESID 146 (T): C 172.708 172.708 173.552 -0.844 RESID 146 (T): CA 59.117 59.117 60.231 -1.114 RESID 146 (T): CB 70.345 70.345 70.275 0.070 RESID 147 (N): N 120.236 120.236 120.478 -0.242 RESID 147 (N): C 175.341 175.341 174.436 0.905 RESID 147 (N): CA 51.880 51.880 54.343 -2.463 RESID 147 (N): CB 38.462 38.462 38.930 -0.468 RESID 147 (N): H 8.259 8.259 8.590 -0.331 RESID 148 (A): N 124.724 124.724 128.317 -3.593 RESID 148 (A): C 176.378 176.378 176.403 -0.025 RESID 148 (A): CA 52.179 52.179 51.377 0.803 RESID 148 (A): CB 18.626 18.626 19.552 -0.926 RESID 148 (A): H 8.256 8.256 8.256 -0.000 RESID 149 (S): N 115.670 115.670 117.949 -2.279 RESID 149 (S): C 174.123 174.123 172.999 1.124 RESID 149 (S): CA 57.281 57.281 58.605 -1.324 RESID 149 (S): CB 64.685 64.685 63.590 1.095 RESID 149 (S): H 8.372 8.372 8.413 -0.041 RESID 150 (T): N 115.292 115.292 113.145 2.147 RESID 150 (T): C 173.858 173.858 174.164 -0.306 RESID 150 (T): CA 61.189 61.189 61.624 -0.435 RESID 150 (T): CB 69.105 69.105 69.052 0.053 RESID 150 (T): H 8.228 8.228 8.121 0.107 RESID 151 (E): N 123.244 123.244 120.518 2.726 RESID 151 (E): C 176.121 176.121 175.382 0.739 RESID 151 (E): CA 56.002 56.002 57.491 -1.489 RESID 151 (E): CB 29.931 29.931 29.600 0.331 RESID 151 (E): H 8.186 8.186 8.526 -0.340 RESID 152 (M): N 121.600 121.600 121.383 0.217 RESID 152 (M): C 175.810 175.810 176.146 -0.336 RESID 152 (M): CA 55.254 55.254 55.088 0.166 RESID 152 (M): CB 33.247 33.247 33.972 -0.725 RESID 152 (M): H 8.248 8.248 8.273 -0.025 RESID 153 (T): N 117.486 117.486 112.038 5.448 RESID 153 (T): C 172.907 172.907 173.490 -0.583 RESID 153 (T): CA 59.365 59.365 58.693 0.672 RESID 153 (T): CB 69.366 69.366 69.480 -0.114 RESID 153 (T): H 8.113 8.113 7.985 0.128 RESID 156 (G): C 174.620 174.620 173.222 1.398 RESID 156 (G): CA 45.280 45.280 44.486 0.794 RESID 157 (G): N 109.059 109.059 107.503 1.556 RESID 157 (G): C 173.801 173.801 172.259 1.542 RESID 157 (G): CA 44.929 44.929 45.394 -0.465 RESID 157 (G): H 8.175 8.175 8.359 -0.184 RESID 158 (N): N 118.630 118.630 117.709 0.921 RESID 158 (N): C 175.025 175.025 174.467 0.558 RESID 158 (N): CA 52.791 52.791 52.541 0.250 RESID 158 (N): CB 38.532 38.532 40.439 -1.907 RESID 158 (N): H 8.114 8.114 8.289 -0.175 RESID 159 (K): N 121.755 121.755 122.188 -0.433 RESID 159 (K): C 176.361 176.361 175.893 0.468 RESID 159 (K): CA 56.472 56.472 56.536 -0.064 RESID 159 (K): CB 32.403 32.403 32.050 0.353 RESID 159 (K): H 8.169 8.169 8.303 -0.134 RESID 160 (L): N 123.084 123.084 124.263 -1.179 RESID 160 (L): C 177.408 177.408 177.640 -0.232 RESID 160 (L): CA 55.162 55.162 55.898 -0.736 RESID 160 (L): CB 42.690 42.690 42.918 -0.228 RESID 160 (L): H 8.173 8.173 8.320 -0.147 RESID 161 (G): N 109.180 109.180 110.550 -1.370 RESID 161 (G): C 173.574 173.574 173.745 -0.171 RESID 161 (G): CA 44.877 44.877 44.429 0.448 RESID 161 (G): H 8.117 8.117 8.536 -0.419 RESID 162 (S): N 115.719 115.719 116.458 -0.739 RESID 162 (S): C 173.715 173.715 173.754 -0.039 RESID 162 (S): CA 57.965 57.965 57.928 0.037 RESID 162 (S): CB 63.856 63.856 64.263 -0.406 RESID 162 (S): H 8.064 8.064 8.132 -0.068 RESID 163 (L): N 123.433 123.433 122.541 0.892 RESID 163 (L): C 175.609 175.609 175.724 -0.115 RESID 163 (L): CA 54.385 54.385 55.713 -1.328 RESID 163 (L): CB 43.046 43.046 42.910 0.136 RESID 163 (L): H 8.282 8.282 8.358 -0.076 RESID 164 (D): N 122.223 122.223 121.424 0.799 RESID 164 (D): C 175.122 175.122 175.923 -0.801 RESID 164 (D): CA 53.400 53.400 53.648 -0.248 RESID 164 (D): CB 41.200 41.200 40.968 0.232 RESID 164 (D): H 8.356 8.356 8.207 0.149 RESID 167 (S): C 172.472 172.472 174.368 -1.896 RESID 167 (S): CA 56.760 56.760 57.923 -1.163 RESID 168 (S): N 115.939 115.939 117.111 -1.172 RESID 168 (S): C 173.318 173.318 173.370 -0.052 RESID 168 (S): CA 56.763 56.763 57.715 -0.952 RESID 168 (S): CB 65.286 65.286 65.798 -0.512 RESID 168 (S): H 8.678 8.678 8.809 -0.131 RESID 169 (S): C 172.500 172.500 173.980 -1.480 RESID 169 (S): CA 56.569 56.569 57.924 -1.355 RESID 169 (S): CB 65.738 65.738 63.611 2.127 RESID 170 (Q): N 122.951 122.951 123.986 -1.035 RESID 170 (Q): C 174.697 174.697 174.190 0.507 RESID 170 (Q): CA 54.038 54.038 55.071 -1.033 RESID 170 (Q): CB 32.383 32.383 32.601 -0.218 RESID 170 (Q): H 8.745 8.745 8.307 0.438 RESID 171 (F): N 125.628 125.628 121.122 4.506 RESID 171 (F): C 174.628 174.628 175.308 -0.680 RESID 171 (F): CA 56.200 56.200 57.389 -1.189 RESID 171 (F): CB 41.552 41.552 42.186 -0.634 RESID 171 (F): H 7.771 7.771 8.828 -1.057 RESID 172 (Y): N 121.558 121.558 123.640 -2.082 RESID 172 (Y): C 171.727 171.727 173.812 -2.085 RESID 172 (Y): CA 56.046 56.046 57.747 -1.701 RESID 172 (Y): CB 42.439 42.439 42.359 0.080 RESID 172 (Y): H 8.696 8.696 9.173 -0.477 RESID 173 (L): N 119.230 119.230 126.656 -7.426 RESID 173 (L): C 176.352 176.352 174.663 1.689 RESID 173 (L): CA 52.743 52.743 54.919 -2.176 RESID 173 (L): CB 46.537 46.537 45.961 0.577 RESID 173 (L): H 8.971 8.971 8.095 0.876 RESID 174 (G): N 107.248 107.248 110.968 -3.720 RESID 174 (G): C 170.680 170.680 172.069 -1.389 RESID 174 (G): CA 44.920 44.920 45.919 -0.999 RESID 174 (G): H 9.085 9.085 8.396 0.689 RESID 175 (A): N 121.461 121.461 121.195 0.266 RESID 175 (A): C 174.546 174.546 175.263 -0.717 RESID 175 (A): CA 50.312 50.312 49.679 0.633 RESID 175 (A): CB 21.643 21.643 22.125 -0.482 RESID 175 (A): H 8.575 8.575 7.732 0.843 RESID 176 (N): N 117.370 117.370 115.995 1.375 RESID 176 (N): C 173.370 173.370 172.934 0.436 RESID 176 (N): CA 51.599 51.599 53.237 -1.638 RESID 176 (N): CB 41.957 41.957 42.413 -0.456 RESID 176 (N): H 8.762 8.762 8.129 0.633 RESID 177 (Y): N 122.724 122.724 123.299 -0.575 RESID 177 (Y): C 173.924 173.924 175.319 -1.395 RESID 177 (Y): CA 56.438 56.438 56.142 0.296 RESID 177 (Y): CB 42.401 42.401 39.910 2.490 RESID 177 (Y): H 9.570 9.570 9.236 0.334 RESID 178 (K): N 127.067 127.067 123.387 3.680 RESID 178 (K): C 174.336 174.336 175.130 -0.794 RESID 178 (K): CA 54.243 54.243 55.068 -0.825 RESID 178 (K): CB 33.951 33.951 33.346 0.605 RESID 178 (K): H 8.284 8.284 8.033 0.251 N HA C CA CB H RESID 4 (N): 2.301 ----- -0.016 -1.597 -0.048 0.006 RESID 5 (F): -2.873 ----- -1.690 -1.358 -0.535 0.780 RESID 6 (V): -0.768 ----- 0.007 -2.042 0.981 -0.021 RESID 7 (G): -2.532 ----- -1.016 0.906 ----- -0.001 RESID 8 (L): 1.233 ----- 0.643 -1.099 1.514 0.787 RESID 9 (T): 0.900 ----- 0.384 -1.438 -0.104 1.086 RESID 10 (W): -1.693 ----- -1.288 0.732 -1.222 0.275 RESID 11 (G): 1.845 ----- -1.116 1.175 ----- -1.101 RESID 12 (E): -6.309 ----- -0.071 -0.680 -0.265 -0.433 RESID 13 (T): 3.809 ----- 0.030 -0.230 -0.010 0.639 RESID 14 (S): -0.093 ----- -0.389 -1.441 -0.529 0.593 RESID 15 (N): 2.460 ----- -0.548 -1.781 0.794 0.144 RESID 16 (N): 0.506 ----- 0.621 -0.416 -0.027 0.265 RESID 21 (K): ----- ----- 0.947 1.307 ----- ----- RESID 22 (S): -0.014 ----- 1.180 0.303 -0.511 -0.236 RESID 23 (L): 0.911 ----- 0.470 -0.017 -0.184 -0.265 RESID 24 (N): -1.587 ----- 0.854 -0.492 -0.792 -0.515 RESID 25 (R): 1.356 ----- 1.892 -0.220 0.496 -0.265 RESID 26 (N): -2.936 ----- 0.319 0.424 -1.689 -0.029 RESID 27 (L): -1.030 ----- -0.798 -0.572 -0.354 -0.582 RESID 28 (N): 0.625 ----- 0.842 -0.178 0.186 -0.124 RESID 29 (S): -1.369 ----- -0.789 0.846 -0.445 -0.216 RESID 30 (P): ----- ----- 0.679 0.698 1.295 ----- RESID 31 (N): -0.857 ----- 1.397 -0.744 -1.550 -0.041 RESID 32 (L): -2.451 ----- 0.463 -0.028 0.527 -0.381 RESID 33 (D): -4.692 ----- -0.051 0.420 -0.597 -0.455 RESID 34 (K): -1.061 ----- -0.057 0.013 0.949 -0.436 RESID 35 (V): 3.792 ----- -0.179 -1.149 0.923 0.575 RESID 36 (I): -0.499 ----- -0.601 -1.602 0.628 -0.492 RESID 37 (D): 5.242 ----- 0.336 -0.943 2.155 -0.136 RESID 38 (N): 3.303 ----- -0.637 -1.161 0.026 -0.237 RESID 39 (T): 5.825 ----- 0.761 0.069 -0.912 0.072 RESID 40 (G): 5.057 ----- 0.336 1.447 ----- 0.505 RESID 41 (T): 4.989 ----- 0.315 0.628 -0.388 0.301 RESID 42 (W): 0.748 ----- -0.065 -1.091 -1.039 -0.713 RESID 43 (G): -3.826 ----- 0.475 -0.753 ----- 0.509 RESID 44 (I): 2.728 ----- -0.758 -0.015 0.294 1.116 RESID 45 (R): 1.017 ----- 0.393 -1.509 -0.805 -0.111 RESID 46 (A): -8.202 ----- 0.604 -1.641 0.199 0.192 RESID 47 (G): -2.512 ----- -0.730 -0.381 ----- -1.451 RESID 48 (Q): -0.740 ----- -0.331 -0.658 1.228 0.213 RESID 49 (Q): -0.803 ----- -1.162 -1.683 -0.579 0.006 RESID 50 (F): 1.367 ----- -0.138 -0.969 -2.066 -0.609 RESID 51 (E): -0.208 ----- 2.262 1.692 -0.550 1.327 RESID 52 (Q): -4.853 ----- 1.024 0.625 -1.384 0.255 RESID 53 (G): 3.963 ----- -3.087 -0.875 ----- -0.745 RESID 54 (R): -8.196 ----- -1.403 -1.600 -2.694 -1.056 RESID 55 (Y): -12.461 ----- 1.227 0.178 -0.164 -0.509 RESID 56 (Y): -4.528 ----- 1.152 -0.487 -1.095 0.966 RESID 57 (A): 0.130 ----- -0.635 -0.912 -0.294 1.027 RESID 58 (T): 1.013 ----- 0.264 0.293 0.069 0.544 RESID 59 (Y): -1.562 ----- -0.708 0.048 2.445 0.617 RESID 60 (E): -1.743 ----- -1.769 -1.772 -0.172 -0.983 RESID 61 (N): 1.355 ----- -0.258 -0.647 ----- 0.012 RESID 62 (I): ----- ----- -0.307 0.928 0.877 ----- RESID 63 (S): -2.232 ----- -1.183 -0.887 0.995 -0.401 RESID 64 (D): -2.254 ----- 0.916 0.063 0.661 0.246 RESID 65 (T): 4.768 ----- 0.580 -0.050 -1.035 0.672 RESID 66 (S): 1.832 ----- ----- -0.810 0.238 -0.269 RESID 67 (S): ----- ----- 0.175 -0.685 ----- ----- RESID 68 (G): 0.930 ----- 0.646 0.878 ----- 0.612 RESID 69 (N): -0.246 ----- -1.957 -0.481 -0.044 -0.425 RESID 73 (Q): ----- ----- -0.869 -1.782 ----- ----- RESID 74 (Q): 6.512 ----- -0.269 -1.549 2.063 0.360 RESID 75 (N): -5.260 ----- 1.186 -2.312 -2.425 -0.806 RESID 76 (L): -3.769 ----- 0.037 0.692 0.230 0.997 RESID 77 (L): 3.512 ----- 0.538 -0.029 -0.542 1.363 RESID 78 (G): -0.171 ----- -1.941 0.140 ----- 0.738 RESID 79 (S): -4.255 ----- -1.993 0.829 1.384 0.510 RESID 80 (Y): -3.467 ----- -0.937 -1.918 3.166 -1.004 RESID 81 (D): 0.853 ----- -0.224 0.357 0.436 -0.365 RESID 82 (A): 0.786 ----- 0.906 -1.132 0.081 0.385 RESID 83 (F): -4.865 ----- 2.208 -3.284 0.760 -0.919 RESID 84 (L): 0.900 ----- -0.933 -0.393 -1.430 0.751 RESID 85 (P): ----- ----- 0.051 0.107 0.064 ----- RESID 86 (I): -7.404 ----- -0.101 -0.553 2.528 0.458 RESID 87 (G): -5.098 ----- -0.048 0.256 ----- -0.520 RESID 88 (D): 1.983 ----- 0.479 -1.107 -0.899 -0.095 RESID 89 (N): -0.755 ----- 0.733 0.168 -0.672 -0.119 RESID 90 (N): -0.861 ----- -0.573 0.776 -3.124 -0.235 RESID 91 (T): 6.420 ----- 1.013 1.086 -3.293 -0.062 RESID 92 (K): 0.755 ----- -0.154 -0.855 0.824 0.465 RESID 93 (L): -5.152 ----- 0.434 -1.282 2.902 0.451 RESID 94 (F): -2.972 ----- -1.662 0.471 1.835 0.907 RESID 95 (G): -1.151 ----- -0.751 -0.977 ----- -0.041 RESID 96 (G): 1.090 ----- -0.166 0.692 ----- 0.461 RESID 97 (A): -3.527 ----- 1.686 -0.585 0.784 -0.560 RESID 98 (T): 6.186 ----- -0.299 0.162 2.047 0.307 RESID 99 (L): 3.060 ----- 1.031 -0.814 2.072 0.588 RESID 100 (G): -3.785 ----- -2.012 1.492 ----- 0.090 RESID 101 (L): 0.767 ----- 0.488 -1.628 0.407 0.869 RESID 102 (V): -6.813 ----- -0.359 -2.291 2.537 0.159 RESID 103 (K): -2.393 ----- 0.793 -0.173 -0.000 0.771 RESID 104 (L): 5.094 ----- -0.171 0.383 -0.544 0.376 RESID 105 (E): ----- ----- -0.534 -0.322 1.421 ----- RESID 106 (Q): -1.397 ----- 0.663 -0.893 0.339 0.171 RESID 107 (D): 1.171 ----- 0.419 0.202 -0.308 -0.091 RESID 108 (G): -0.927 ----- -0.058 0.372 ----- -0.004 RESID 109 (K): -0.746 ----- -0.101 0.432 -0.586 -0.291 RESID 110 (G): 1.189 ----- -0.278 0.408 ----- 0.086 RESID 111 (F): -1.398 ----- -0.396 -0.388 -0.865 -0.405 RESID 112 (K): -2.427 ----- -0.568 0.001 -0.499 -0.743 RESID 113 (R): 1.957 ----- 0.855 0.556 -2.156 -0.246 RESID 114 (D): 0.289 ----- 0.639 -0.059 0.326 -0.338 RESID 115 (S): -3.884 ----- 0.273 -0.607 -0.453 -0.130 RESID 116 (D): -0.659 ----- 0.451 -0.755 -0.487 -0.006 RESID 117 (V): -0.740 ----- 1.356 -1.255 -0.345 0.272 RESID 118 (G): -1.202 ----- -0.245 -0.848 ----- 1.003 RESID 119 (Y): -3.383 ----- 0.088 -2.243 2.237 -0.174 RESID 120 (A): -6.716 ----- -0.508 -0.348 1.915 0.878 RESID 121 (A): -5.847 ----- 0.022 -1.732 0.565 0.450 RESID 122 (G): -0.543 ----- -0.751 0.288 ----- 0.228 RESID 123 (L): 2.708 ----- 0.404 -0.710 2.664 0.209 RESID 124 (Q): -2.257 ----- -0.187 -0.853 -4.508 -0.242 RESID 125 (A): -1.420 ----- 0.023 -1.788 0.544 0.487 RESID 126 (G): -3.496 ----- -0.927 1.109 ----- -0.404 RESID 127 (I): 2.817 ----- -1.556 -1.384 1.542 -0.159 RESID 128 (L): 0.859 ----- -2.452 -0.489 3.069 0.783 RESID 129 (Q): 0.956 ----- 0.198 -1.851 0.980 0.457 RESID 130 (E): 2.757 ----- 0.723 0.907 -3.983 -0.361 RESID 131 (L): 0.807 ----- -1.629 -1.234 0.637 0.486 RESID 132 (S): 1.948 ----- 0.798 -1.902 0.706 0.575 RESID 133 (K): ----- ----- 0.872 2.044 -0.212 ----- RESID 134 (N): -6.536 ----- 0.142 0.037 -0.407 -0.406 RESID 135 (A): 1.944 ----- 1.408 -0.040 0.494 -0.146 RESID 136 (S): 0.568 ----- -0.244 -0.237 0.618 0.620 RESID 137 (I): -0.854 ----- -0.121 -1.398 0.519 -0.203 RESID 138 (E): -1.473 ----- -1.360 -1.070 1.564 0.678 RESID 139 (G): -3.600 ----- -0.826 -0.816 ----- 0.235 RESID 140 (G): -0.803 ----- -3.005 -0.493 ----- -0.904 RESID 141 (Y): 0.206 ----- -0.931 -1.558 -0.196 -0.135 RESID 142 (R): 4.735 ----- -0.274 -0.932 -0.003 0.529 RESID 143 (Y): 4.821 ----- -1.189 -0.219 0.424 -0.150 RESID 144 (L): 4.111 ----- 0.145 -0.897 -0.966 -0.684 RESID 145 (R): 1.873 ----- 0.293 -0.632 -2.535 0.196 RESID 146 (T): ----- ----- -0.844 -1.114 0.070 ----- RESID 147 (N): -0.242 ----- 0.905 -2.463 -0.468 -0.331 RESID 148 (A): -3.593 ----- -0.025 0.803 -0.926 -0.000 RESID 149 (S): -2.279 ----- 1.124 -1.324 1.095 -0.041 RESID 150 (T): 2.147 ----- -0.306 -0.435 0.053 0.107 RESID 151 (E): 2.726 ----- 0.739 -1.489 0.331 -0.340 RESID 152 (M): 0.217 ----- -0.336 0.166 -0.725 -0.025 RESID 153 (T): 5.448 ----- -0.583 0.672 -0.114 0.128 RESID 156 (G): ----- ----- 1.398 0.794 ----- ----- RESID 157 (G): 1.556 ----- 1.542 -0.465 ----- -0.184 RESID 158 (N): 0.921 ----- 0.558 0.250 -1.907 -0.175 RESID 159 (K): -0.433 ----- 0.468 -0.064 0.353 -0.134 RESID 160 (L): -1.179 ----- -0.232 -0.736 -0.228 -0.147 RESID 161 (G): -1.370 ----- -0.171 0.448 ----- -0.419 RESID 162 (S): -0.739 ----- -0.039 0.037 -0.406 -0.068 RESID 163 (L): 0.892 ----- -0.115 -1.328 0.136 -0.076 RESID 164 (D): 0.799 ----- -0.801 -0.248 0.232 0.149 RESID 167 (S): ----- ----- -1.896 -1.163 ----- ----- RESID 168 (S): -1.172 ----- -0.052 -0.952 -0.512 -0.131 RESID 169 (S): ----- ----- -1.480 -1.355 2.127 ----- RESID 170 (Q): -1.035 ----- 0.507 -1.033 -0.218 0.438 RESID 171 (F): 4.506 ----- -0.680 -1.189 -0.634 -1.057 RESID 172 (Y): -2.082 ----- -2.085 -1.701 0.080 -0.477 RESID 173 (L): -7.426 ----- 1.689 -2.176 0.577 0.876 RESID 174 (G): -3.720 ----- -1.389 -0.999 ----- 0.689 RESID 175 (A): 0.266 ----- -0.717 0.633 -0.482 0.843 RESID 176 (N): 1.375 ----- 0.436 -1.638 -0.456 0.633 RESID 177 (Y): -0.575 ----- -1.395 0.296 2.490 0.334 RESID 178 (K): 3.680 ----- -0.794 -0.825 0.605 0.251 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 153 Average Difference: 0.408 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 164 Average Difference: 0.094 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 165 Average Difference: 0.479 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 137 Average Difference: -0.052 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 153 Average Difference: -0.067 +/- 0.537 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 119.567 0.200 RESID 3 (D): C 175.809 175.809 174.725 1.084 RESID 3 (D): CA 53.303 53.303 52.540 0.763 RESID 3 (D): CB 42.915 42.915 45.378 -2.463 RESID 3 (D): H 8.443 8.443 8.652 -0.209 RESID 4 (N): N 123.667 123.667 119.067 4.600 RESID 4 (N): C 174.736 174.736 174.305 0.431 RESID 4 (N): CA 52.911 52.911 53.024 -0.113 RESID 4 (N): CB 39.160 39.160 41.434 -2.274 RESID 4 (N): H 8.923 8.923 8.782 0.141 RESID 5 (F): N 118.447 118.447 122.957 -4.510 RESID 5 (F): C 172.331 172.331 173.492 -1.161 RESID 5 (F): CA 56.052 56.052 57.333 -1.281 RESID 5 (F): CB 42.863 42.863 43.969 -1.106 RESID 5 (F): H 8.910 8.910 8.888 0.022 RESID 6 (V): N 116.195 116.195 122.560 -6.365 RESID 6 (V): C 174.144 174.144 174.201 -0.057 RESID 6 (V): CA 58.529 58.529 60.668 -2.139 RESID 6 (V): CB 35.818 35.818 35.425 0.393 RESID 6 (V): H 8.903 8.903 8.908 -0.005 RESID 7 (G): N 110.150 110.150 115.497 -5.347 RESID 7 (G): C 170.825 170.825 171.766 -0.941 RESID 7 (G): CA 46.218 46.218 45.604 0.614 RESID 7 (G): H 8.670 8.670 9.241 -0.571 RESID 8 (L): N 120.059 120.059 118.756 1.303 RESID 8 (L): C 175.596 175.596 174.879 0.717 RESID 8 (L): CA 52.933 52.933 54.696 -1.763 RESID 8 (L): CB 47.663 47.663 47.329 0.334 RESID 8 (L): H 8.562 8.562 7.960 0.602 RESID 9 (T): N 112.180 112.180 114.161 -1.981 RESID 9 (T): C 172.942 172.942 172.311 0.631 RESID 9 (T): CA 59.539 59.539 60.337 -0.797 RESID 9 (T): CB 70.735 70.735 71.515 -0.780 RESID 9 (T): H 9.114 9.114 8.898 0.216 RESID 10 (W): N 121.476 121.476 123.446 -1.970 RESID 10 (W): C 174.622 174.622 174.089 0.533 RESID 10 (W): CA 56.418 56.418 56.238 0.180 RESID 10 (W): CB 31.877 31.877 33.982 -2.105 RESID 10 (W): H 9.022 9.022 7.500 1.522 RESID 11 (G): N 112.750 112.750 112.782 -0.032 RESID 11 (G): C 171.655 171.655 172.725 -1.070 RESID 11 (G): CA 44.940 44.940 43.975 0.965 RESID 11 (G): H 7.798 7.798 8.797 -0.999 RESID 12 (E): N 117.292 117.292 124.843 -7.551 RESID 12 (E): C 175.810 175.810 176.128 -0.318 RESID 12 (E): CA 53.743 53.743 55.332 -1.589 RESID 12 (E): CB 31.361 31.361 30.995 0.366 RESID 12 (E): H 8.223 8.223 8.813 -0.590 RESID 13 (T): N 123.477 123.477 120.394 3.083 RESID 13 (T): C 174.233 174.233 173.739 0.494 RESID 13 (T): CA 61.872 61.872 61.684 0.188 RESID 13 (T): CB 69.374 69.374 70.575 -1.201 RESID 13 (T): H 8.722 8.722 8.453 0.269 RESID 14 (S): N 122.220 122.220 119.793 2.427 RESID 14 (S): C 173.577 173.577 173.295 0.282 RESID 14 (S): CA 56.934 56.934 58.740 -1.806 RESID 14 (S): CB 64.249 64.249 64.638 -0.389 RESID 14 (S): H 9.225 9.225 8.690 0.535 RESID 15 (N): N 125.159 125.159 121.085 4.074 RESID 15 (N): C 174.673 174.673 174.362 0.311 RESID 15 (N): CA 51.888 51.888 53.127 -1.239 RESID 15 (N): CB 39.777 39.777 39.619 0.158 RESID 15 (N): H 8.745 8.745 8.631 0.114 RESID 16 (N): N 120.330 120.330 119.775 0.555 RESID 16 (N): C 175.886 175.886 174.817 1.069 RESID 16 (N): CA 52.780 52.780 53.762 -0.982 RESID 16 (N): CB 38.595 38.595 39.422 -0.827 RESID 16 (N): H 8.494 8.494 8.020 0.474 RESID 21 (K): C 176.705 176.705 175.191 1.514 RESID 21 (K): CA 56.683 56.683 57.036 -0.353 RESID 22 (S): N 115.966 115.966 117.159 -1.193 RESID 22 (S): C 174.564 174.564 174.098 0.466 RESID 22 (S): CA 58.149 58.149 58.210 -0.061 RESID 22 (S): CB 63.308 63.308 64.124 -0.816 RESID 22 (S): H 8.053 8.053 8.570 -0.517 RESID 23 (L): N 123.751 123.751 121.419 2.332 RESID 23 (L): C 176.968 176.968 175.350 1.618 RESID 23 (L): CA 55.269 55.269 55.316 -0.046 RESID 23 (L): CB 42.334 42.334 42.256 0.078 RESID 23 (L): H 8.006 8.006 7.740 0.266 RESID 24 (N): N 118.937 118.937 118.807 0.130 RESID 24 (N): C 175.119 175.119 175.449 -0.330 RESID 24 (N): CA 52.993 52.993 52.547 0.446 RESID 24 (N): CB 38.255 38.255 40.138 -1.883 RESID 24 (N): H 8.136 8.136 8.012 0.124 RESID 25 (R): N 121.500 121.500 120.369 1.131 RESID 25 (R): C 175.849 175.849 176.289 -0.440 RESID 25 (R): CA 56.368 56.368 57.287 -0.919 RESID 25 (R): CB 30.366 30.366 30.215 0.151 RESID 25 (R): H 8.097 8.097 8.717 -0.620 RESID 26 (N): N 119.196 119.196 117.114 2.082 RESID 26 (N): C 175.122 175.122 174.556 0.566 RESID 26 (N): CA 53.061 53.061 52.861 0.200 RESID 26 (N): CB 38.291 38.291 40.806 -2.515 RESID 26 (N): H 8.278 8.278 8.149 0.129 RESID 27 (L): N 122.352 122.352 121.081 1.271 RESID 27 (L): C 176.903 176.903 176.594 0.309 RESID 27 (L): CA 55.326 55.326 55.248 0.078 RESID 27 (L): CB 42.186 42.186 41.893 0.293 RESID 27 (L): H 7.992 7.992 8.442 -0.450 RESID 28 (N): N 118.444 118.444 118.844 -0.400 RESID 28 (N): C 174.754 174.754 174.732 0.022 RESID 28 (N): CA 52.960 52.960 53.864 -0.904 RESID 28 (N): CB 38.419 38.419 39.362 -0.943 RESID 28 (N): H 8.216 8.216 8.293 -0.078 RESID 29 (S): N 116.471 116.471 112.894 3.577 RESID 29 (S): C 172.778 172.778 172.273 0.505 RESID 29 (S): CA 55.982 55.982 58.769 -2.787 RESID 29 (S): CB 63.179 63.179 63.316 -0.137 RESID 29 (S): H 7.833 7.833 8.351 -0.518 RESID 30 (P): C 176.535 176.535 175.717 0.818 RESID 30 (P): CA 63.458 63.458 62.931 0.527 RESID 30 (P): CB 31.672 31.672 32.050 -0.378 RESID 31 (N): N 118.189 118.189 119.067 -0.878 RESID 31 (N): C 175.075 175.075 174.365 0.710 RESID 31 (N): CA 53.051 53.051 53.373 -0.322 RESID 31 (N): CB 38.277 38.277 39.298 -1.021 RESID 31 (N): H 8.231 8.231 8.428 -0.197 RESID 32 (L): N 122.838 122.838 123.804 -0.966 RESID 32 (L): C 176.800 176.800 176.401 0.399 RESID 32 (L): CA 55.107 55.107 54.899 0.208 RESID 32 (L): CB 42.291 42.291 43.546 -1.255 RESID 32 (L): H 8.011 8.011 8.379 -0.368 RESID 33 (D): N 120.740 120.740 124.354 -3.614 RESID 33 (D): C 175.863 175.863 176.128 -0.265 RESID 33 (D): CA 54.331 54.331 55.383 -1.052 RESID 33 (D): CB 40.758 40.758 41.517 -0.759 RESID 33 (D): H 8.151 8.151 8.897 -0.746 RESID 34 (K): N 120.746 120.746 117.917 2.829 RESID 34 (K): C 175.912 175.912 176.770 -0.858 RESID 34 (K): CA 55.865 55.865 56.528 -0.663 RESID 34 (K): CB 32.738 32.738 33.556 -0.818 RESID 34 (K): H 7.933 7.933 7.893 0.040 RESID 35 (V): N 121.590 121.590 120.426 1.164 RESID 35 (V): C 175.691 175.691 175.679 0.012 RESID 35 (V): CA 62.186 62.186 62.649 -0.463 RESID 35 (V): CB 32.591 32.591 32.958 -0.367 RESID 35 (V): H 7.995 7.995 8.071 -0.076 RESID 36 (I): N 124.025 124.025 121.528 2.497 RESID 36 (I): C 175.266 175.266 174.422 0.844 RESID 36 (I): CA 60.495 60.495 62.324 -1.829 RESID 36 (I): CB 38.489 38.489 37.609 0.879 RESID 36 (I): H 8.034 8.034 8.063 -0.029 RESID 37 (D): N 125.860 125.860 118.488 7.372 RESID 37 (D): C 175.014 175.014 174.557 0.457 RESID 37 (D): CA 53.719 53.719 53.953 -0.234 RESID 37 (D): CB 41.755 41.755 42.692 -0.937 RESID 37 (D): H 8.190 8.190 8.276 -0.086 RESID 38 (N): N 120.770 120.770 122.650 -1.880 RESID 38 (N): C 174.821 174.821 174.875 -0.054 RESID 38 (N): CA 53.157 53.157 52.423 0.734 RESID 38 (N): CB 38.663 38.663 40.458 -1.795 RESID 38 (N): H 8.334 8.334 8.266 0.068 RESID 39 (T): N 115.976 115.976 108.735 7.241 RESID 39 (T): C 175.226 175.226 174.080 1.146 RESID 39 (T): CA 62.215 62.215 61.327 0.888 RESID 39 (T): CB 69.618 69.618 69.732 -0.114 RESID 39 (T): H 8.508 8.508 8.201 0.307 RESID 40 (G): N 115.818 115.818 109.914 5.904 RESID 40 (G): C 172.862 172.862 173.161 -0.299 RESID 40 (G): CA 46.168 46.168 45.950 0.218 RESID 40 (G): H 8.819 8.819 7.645 1.174 RESID 41 (T): N 119.787 119.787 121.229 -1.442 RESID 41 (T): C 172.914 172.914 173.351 -0.437 RESID 41 (T): CA 61.321 61.321 61.331 -0.010 RESID 41 (T): CB 71.499 71.499 70.518 0.981 RESID 41 (T): H 8.117 8.117 7.581 0.536 RESID 42 (W): N 128.090 128.090 124.949 3.141 RESID 42 (W): C 174.627 174.627 174.007 0.620 RESID 42 (W): CA 55.122 55.122 54.242 0.880 RESID 42 (W): CB 31.905 31.905 31.343 0.562 RESID 42 (W): H 8.178 8.178 7.329 0.849 RESID 43 (G): N 109.883 109.883 104.910 4.973 RESID 43 (G): C 172.317 172.317 172.288 0.029 RESID 43 (G): CA 44.176 44.176 45.596 -1.420 RESID 43 (G): H 8.892 8.892 8.097 0.795 RESID 44 (I): N 118.005 118.005 120.808 -2.803 RESID 44 (I): C 173.071 173.071 174.522 -1.451 RESID 44 (I): CA 58.606 58.606 60.208 -1.602 RESID 44 (I): CB 42.130 42.130 41.812 0.318 RESID 44 (I): H 8.879 8.879 8.004 0.875 RESID 45 (R): N 120.855 120.855 120.204 0.651 RESID 45 (R): C 174.942 174.942 174.738 0.204 RESID 45 (R): CA 52.889 52.889 54.085 -1.196 RESID 45 (R): CB 33.952 33.952 34.660 -0.709 RESID 45 (R): H 8.708 8.708 9.436 -0.728 RESID 46 (A): N 119.127 119.127 123.718 -4.591 RESID 46 (A): C 175.693 175.693 175.476 0.217 RESID 46 (A): CA 50.620 50.620 52.565 -1.945 RESID 46 (A): CB 21.782 21.782 21.692 0.090 RESID 46 (A): H 8.419 8.419 8.436 -0.017 RESID 47 (G): N 107.350 107.350 110.076 -2.726 RESID 47 (G): C 171.353 171.353 172.034 -0.681 RESID 47 (G): CA 45.630 45.630 46.151 -0.521 RESID 47 (G): H 7.819 7.819 9.368 -1.549 RESID 48 (Q): N 118.061 118.061 120.543 -2.482 RESID 48 (Q): C 173.671 173.671 173.718 -0.047 RESID 48 (Q): CA 54.365 54.365 54.821 -0.456 RESID 48 (Q): CB 32.912 32.912 33.498 -0.586 RESID 48 (Q): H 8.483 8.483 8.471 0.012 RESID 49 (Q): N 122.691 122.691 126.122 -3.431 RESID 49 (Q): C 173.291 173.291 174.580 -1.289 RESID 49 (Q): CA 54.593 54.593 54.875 -0.282 RESID 49 (Q): CB 30.750 30.750 30.121 0.629 RESID 49 (Q): H 9.319 9.319 8.910 0.409 RESID 50 (F): N 126.379 126.379 124.922 1.457 RESID 50 (F): C 175.918 175.918 175.923 -0.005 RESID 50 (F): CA 55.013 55.013 54.899 0.114 RESID 50 (F): CB 39.974 39.974 39.940 0.034 RESID 50 (F): H 8.781 8.781 7.972 0.809 RESID 51 (E): N 121.087 121.087 119.648 1.439 RESID 51 (E): C 178.452 178.452 177.201 1.251 RESID 51 (E): CA 60.435 60.435 58.901 1.534 RESID 51 (E): CB 28.686 28.686 29.393 -0.707 RESID 51 (E): H 8.975 8.975 8.975 -0.000 RESID 52 (Q): N 111.198 111.198 117.286 -6.088 RESID 52 (Q): C 176.031 176.031 174.826 1.205 RESID 52 (Q): CA 55.836 55.836 55.375 0.461 RESID 52 (Q): CB 28.617 28.617 29.105 -0.488 RESID 52 (Q): H 7.955 7.955 8.488 -0.533 RESID 53 (G): N 110.800 110.800 106.005 4.795 RESID 53 (G): C 169.076 169.076 171.524 -2.448 RESID 53 (G): CA 45.303 45.303 44.651 0.652 RESID 53 (G): H 6.696 6.696 7.914 -1.218 RESID 54 (R): N 111.857 111.857 119.106 -7.249 RESID 54 (R): C 172.397 172.397 174.310 -1.913 RESID 54 (R): CA 54.227 54.227 54.469 -0.242 RESID 54 (R): CB 31.755 31.755 32.184 -0.429 RESID 54 (R): H 8.216 8.216 8.532 -0.316 RESID 55 (Y): N 116.379 116.379 127.651 -11.272 RESID 55 (Y): C 175.461 175.461 174.747 0.714 RESID 55 (Y): CA 55.296 55.296 56.383 -1.087 RESID 55 (Y): CB 41.539 41.539 41.939 -0.400 RESID 55 (Y): H 8.477 8.477 8.641 -0.164 RESID 56 (Y): N 114.651 114.651 120.122 -5.471 RESID 56 (Y): C 173.431 173.431 172.866 0.565 RESID 56 (Y): CA 55.886 55.886 57.123 -1.237 RESID 56 (Y): CB 37.595 37.595 39.048 -1.453 RESID 56 (Y): H 8.221 8.221 7.907 0.314 RESID 57 (A): N 125.460 125.460 125.820 -0.360 RESID 57 (A): C 175.737 175.737 176.714 -0.977 RESID 57 (A): CA 49.148 49.148 50.577 -1.429 RESID 57 (A): CB 20.777 20.777 20.501 0.276 RESID 57 (A): H 9.034 9.034 8.488 0.546 RESID 58 (T): N 116.923 116.923 121.356 -4.433 RESID 58 (T): C 173.462 173.462 173.990 -0.528 RESID 58 (T): CA 61.458 61.458 60.705 0.753 RESID 58 (T): CB 71.683 71.683 69.485 2.198 RESID 58 (T): H 8.907 8.907 8.619 0.288 RESID 59 (Y): N 126.784 126.784 128.848 -2.064 RESID 59 (Y): C 173.954 173.954 175.229 -1.275 RESID 59 (Y): CA 55.682 55.682 58.309 -2.627 RESID 59 (Y): CB 41.320 41.320 39.284 2.036 RESID 59 (Y): H 8.974 8.974 9.053 -0.079 RESID 60 (E): N 124.211 124.211 124.611 -0.400 RESID 60 (E): C 173.989 173.989 175.038 -1.049 RESID 60 (E): CA 52.924 52.924 54.815 -1.891 RESID 60 (E): CB 33.742 33.742 33.324 0.418 RESID 60 (E): H 8.049 8.049 9.090 -1.041 RESID 61 (N): N 118.358 118.358 119.138 -0.780 RESID 61 (N): C 173.609 173.609 172.939 0.670 RESID 61 (N): CA 52.281 52.281 53.017 -0.736 RESID 61 (N): H 8.155 8.155 7.822 0.333 RESID 62 (I): C 174.902 174.902 175.375 -0.473 RESID 62 (I): CA 60.980 60.980 60.513 0.467 RESID 62 (I): CB 40.772 40.772 39.089 1.683 RESID 63 (S): N 121.368 121.368 116.912 4.456 RESID 63 (S): C 173.027 173.027 173.212 -0.185 RESID 63 (S): CA 57.295 57.295 59.428 -2.132 RESID 63 (S): CB 64.306 64.306 63.622 0.684 RESID 63 (S): H 8.339 8.339 8.756 -0.417 RESID 64 (D): N 124.300 124.300 122.253 2.047 RESID 64 (D): C 176.570 176.570 175.198 1.372 RESID 64 (D): CA 53.291 53.291 53.664 -0.373 RESID 64 (D): CB 42.484 42.484 43.370 -0.886 RESID 64 (D): H 8.596 8.596 8.393 0.203 RESID 65 (T): N 116.756 116.756 113.116 3.640 RESID 65 (T): C 175.975 175.975 174.153 1.822 RESID 65 (T): CA 61.608 61.608 63.006 -1.398 RESID 65 (T): CB 68.856 68.856 69.107 -0.251 RESID 65 (T): H 8.581 8.581 8.014 0.567 RESID 66 (S): N 119.276 119.276 114.922 4.354 RESID 66 (S): CA 59.728 59.728 60.172 -0.444 RESID 66 (S): CB 63.514 63.514 63.482 0.032 RESID 66 (S): H 8.492 8.492 8.455 0.037 RESID 67 (S): C 175.122 175.122 175.513 -0.391 RESID 67 (S): CA 58.554 58.554 59.717 -1.163 RESID 68 (G): N 110.266 110.266 110.622 -0.356 RESID 68 (G): C 173.832 173.832 173.542 0.290 RESID 68 (G): CA 45.207 45.207 44.971 0.236 RESID 68 (G): H 8.184 8.184 7.850 0.334 RESID 69 (N): N 118.584 118.584 116.430 2.154 RESID 69 (N): C 174.239 174.239 173.160 1.079 RESID 69 (N): CA 52.730 52.730 52.601 0.129 RESID 69 (N): CB 38.938 38.938 42.006 -3.068 RESID 69 (N): H 7.972 7.972 8.243 -0.271 RESID 73 (Q): C 173.610 173.610 174.796 -1.186 RESID 73 (Q): CA 53.449 53.449 54.566 -1.117 RESID 74 (Q): N 123.659 123.659 116.566 7.093 RESID 74 (Q): C 173.276 173.276 173.493 -0.217 RESID 74 (Q): CA 53.544 53.544 56.215 -2.671 RESID 74 (Q): CB 34.344 34.344 33.928 0.416 RESID 74 (Q): H 8.697 8.697 8.182 0.515 RESID 75 (N): N 118.720 118.720 120.270 -1.550 RESID 75 (N): C 173.733 173.733 173.109 0.624 RESID 75 (N): CA 50.269 50.269 52.640 -2.371 RESID 75 (N): CB 40.070 40.070 41.591 -1.521 RESID 75 (N): H 8.295 8.295 8.407 -0.112 RESID 76 (L): N 124.353 124.353 127.756 -3.403 RESID 76 (L): C 174.267 174.267 173.791 0.476 RESID 76 (L): CA 53.916 53.916 53.590 0.326 RESID 76 (L): CB 44.633 44.633 43.682 0.951 RESID 76 (L): H 8.847 8.847 7.862 0.985 RESID 77 (L): N 124.437 124.437 126.233 -1.796 RESID 77 (L): C 175.188 175.188 175.338 -0.150 RESID 77 (L): CA 52.934 52.934 53.540 -0.606 RESID 77 (L): CB 45.115 45.115 46.600 -1.485 RESID 77 (L): H 9.222 9.222 7.869 1.353 RESID 78 (G): N 107.288 107.288 108.713 -1.425 RESID 78 (G): C 171.733 171.733 173.378 -1.645 RESID 78 (G): CA 44.160 44.160 43.928 0.232 RESID 78 (G): H 9.132 9.132 8.913 0.219 RESID 79 (S): N 117.437 117.437 122.611 -5.174 RESID 79 (S): C 171.279 171.279 172.285 -1.006 RESID 79 (S): CA 57.272 57.272 58.233 -0.961 RESID 79 (S): CB 65.596 65.596 63.991 1.605 RESID 79 (S): H 8.210 8.210 8.582 -0.372 RESID 80 (Y): N 122.901 122.901 126.957 -4.056 RESID 80 (Y): C 173.757 173.757 172.865 0.892 RESID 80 (Y): CA 56.243 56.243 56.937 -0.694 RESID 80 (Y): CB 42.570 42.570 41.613 0.957 RESID 80 (Y): H 8.092 8.092 8.809 -0.717 RESID 81 (D): N 122.808 122.808 125.243 -2.435 RESID 81 (D): C 173.607 173.607 173.267 0.340 RESID 81 (D): CA 52.665 52.665 52.273 0.393 RESID 81 (D): CB 45.787 45.787 44.461 1.326 RESID 81 (D): H 8.268 8.268 7.937 0.331 RESID 82 (A): N 121.201 121.201 121.255 -0.054 RESID 82 (A): C 177.094 177.094 176.515 0.579 RESID 82 (A): CA 49.745 49.745 50.650 -0.905 RESID 82 (A): CB 21.511 21.511 20.968 0.543 RESID 82 (A): H 8.931 8.931 8.030 0.901 RESID 83 (F): N 116.305 116.305 121.850 -5.545 RESID 83 (F): C 176.299 176.299 173.739 2.560 RESID 83 (F): CA 52.664 52.664 54.229 -1.565 RESID 83 (F): CB 42.121 42.121 40.651 1.470 RESID 83 (F): H 7.404 7.404 8.781 -1.377 RESID 84 (L): N 122.208 122.208 120.613 1.595 RESID 84 (L): C 173.599 173.599 174.165 -0.566 RESID 84 (L): CA 51.874 51.874 52.336 -0.462 RESID 84 (L): CB 45.366 45.366 45.653 -0.287 RESID 84 (L): H 9.049 9.049 7.797 1.252 RESID 85 (P): C 175.877 175.877 176.111 -0.234 RESID 85 (P): CA 63.041 63.041 62.825 0.216 RESID 85 (P): CB 31.486 31.486 30.772 0.714 RESID 86 (I): N 119.588 119.588 124.922 -5.334 RESID 86 (I): C 175.749 175.749 174.548 1.201 RESID 86 (I): CA 59.267 59.267 60.672 -1.405 RESID 86 (I): CB 39.835 39.835 40.352 -0.517 RESID 86 (I): H 8.205 8.205 7.685 0.520 RESID 87 (G): N 112.396 112.396 117.027 -4.631 RESID 87 (G): C 174.218 174.218 173.151 1.067 RESID 87 (G): CA 45.692 45.692 45.657 0.035 RESID 87 (G): H 8.364 8.364 8.450 -0.086 RESID 88 (D): N 122.109 122.109 119.994 2.115 RESID 88 (D): C 175.839 175.839 176.426 -0.587 RESID 88 (D): CA 53.535 53.535 55.009 -1.474 RESID 88 (D): CB 41.132 41.132 43.647 -2.515 RESID 88 (D): H 8.249 8.249 8.037 0.212 RESID 89 (N): N 116.308 116.308 116.017 0.291 RESID 89 (N): C 175.100 175.100 173.626 1.474 RESID 89 (N): CA 53.922 53.922 54.481 -0.559 RESID 89 (N): CB 38.183 38.183 39.714 -1.531 RESID 89 (N): H 8.449 8.449 8.276 0.173 RESID 90 (N): N 115.987 115.987 117.227 -1.240 RESID 90 (N): C 173.909 173.909 173.320 0.589 RESID 90 (N): CA 54.386 54.386 52.635 1.751 RESID 90 (N): CB 37.657 37.657 38.071 -0.414 RESID 90 (N): H 8.477 8.477 8.348 0.129 RESID 91 (T): N 116.991 116.991 111.124 5.867 RESID 91 (T): C 173.763 173.763 172.952 0.811 RESID 91 (T): CA 62.170 62.170 60.563 1.607 RESID 91 (T): CB 68.706 68.706 72.134 -3.428 RESID 91 (T): H 7.600 7.600 7.625 -0.025 RESID 92 (K): N 124.349 124.349 123.873 0.476 RESID 92 (K): C 175.815 175.815 176.511 -0.696 RESID 92 (K): CA 54.406 54.406 55.189 -0.783 RESID 92 (K): CB 34.498 34.498 33.240 1.258 RESID 92 (K): H 9.249 9.249 8.664 0.585 RESID 93 (L): N 123.462 123.462 128.827 -5.365 RESID 93 (L): C 176.260 176.260 175.310 0.950 RESID 93 (L): CA 53.829 53.829 54.743 -0.914 RESID 93 (L): CB 43.614 43.614 42.141 1.473 RESID 93 (L): H 8.650 8.650 8.181 0.469 RESID 94 (F): N 119.497 119.497 122.623 -3.126 RESID 94 (F): C 173.154 173.154 175.043 -1.889 RESID 94 (F): CA 55.136 55.136 54.158 0.978 RESID 94 (F): CB 44.093 44.093 41.940 2.153 RESID 94 (F): H 8.485 8.485 7.147 1.338 RESID 95 (G): N 105.945 105.945 106.921 -0.976 RESID 95 (G): C 171.815 171.815 172.664 -0.849 RESID 95 (G): CA 44.382 44.382 45.485 -1.103 RESID 95 (G): H 8.256 8.256 8.088 0.168 RESID 96 (G): N 110.432 110.432 110.511 -0.079 RESID 96 (G): C 171.826 171.826 171.984 -0.158 RESID 96 (G): CA 46.886 46.886 45.892 0.994 RESID 96 (G): H 9.005 9.005 8.881 0.124 RESID 97 (A): N 117.509 117.509 120.494 -2.985 RESID 97 (A): C 176.928 176.928 174.965 1.963 RESID 97 (A): CA 49.401 49.401 50.565 -1.164 RESID 97 (A): CB 23.425 23.425 22.764 0.661 RESID 97 (A): H 8.039 8.039 8.581 -0.542 RESID 98 (T): N 118.891 118.891 113.026 5.865 RESID 98 (T): C 172.492 172.492 173.229 -0.737 RESID 98 (T): CA 61.730 61.730 59.714 2.016 RESID 98 (T): CB 73.046 73.046 71.251 1.795 RESID 98 (T): H 8.379 8.379 8.046 0.333 RESID 99 (L): N 124.958 124.958 120.163 4.795 RESID 99 (L): C 175.753 175.753 174.909 0.844 RESID 99 (L): CA 53.474 53.474 54.354 -0.880 RESID 99 (L): CB 47.243 47.243 45.142 2.101 RESID 99 (L): H 8.880 8.880 8.297 0.583 RESID 100 (G): N 106.645 106.645 109.646 -3.001 RESID 100 (G): C 169.886 169.886 172.318 -2.432 RESID 100 (G): CA 46.631 46.631 45.102 1.529 RESID 100 (G): H 8.635 8.635 8.814 -0.179 RESID 101 (L): N 121.823 121.823 116.139 5.684 RESID 101 (L): C 174.876 174.876 174.879 -0.003 RESID 101 (L): CA 53.071 53.071 54.790 -1.719 RESID 101 (L): CB 46.646 46.646 45.535 1.111 RESID 101 (L): H 9.088 9.088 8.291 0.797 RESID 102 (V): N 118.857 118.857 122.012 -3.155 RESID 102 (V): C 174.015 174.015 175.284 -1.269 RESID 102 (V): CA 59.666 59.666 61.066 -1.400 RESID 102 (V): CB 35.406 35.406 33.107 2.299 RESID 102 (V): H 8.291 8.291 8.580 -0.289 RESID 103 (K): N 126.552 126.552 127.038 -0.486 RESID 103 (K): C 174.712 174.712 174.311 0.401 RESID 103 (K): CA 54.433 54.433 54.768 -0.335 RESID 103 (K): CB 35.733 35.733 35.383 0.350 RESID 103 (K): H 9.141 9.141 7.975 1.166 RESID 104 (L): N 129.605 129.605 123.762 5.843 RESID 104 (L): C 175.344 175.344 175.502 -0.158 RESID 104 (L): CA 53.492 53.492 53.393 0.099 RESID 104 (L): CB 45.004 45.004 45.160 -0.156 RESID 104 (L): H 8.921 8.921 8.501 0.420 RESID 105 (E): C 174.715 174.715 175.604 -0.889 RESID 105 (E): CA 54.626 54.626 55.478 -0.852 RESID 105 (E): CB 33.055 33.055 32.035 1.020 RESID 106 (Q): N 121.991 121.991 119.406 2.585 RESID 106 (Q): C 175.002 175.002 174.287 0.715 RESID 106 (Q): CA 54.679 54.679 55.586 -0.907 RESID 106 (Q): CB 30.252 30.252 30.966 -0.714 RESID 106 (Q): H 8.532 8.532 8.308 0.224 RESID 107 (D): N 123.884 123.884 121.562 2.322 RESID 107 (D): C 176.352 176.352 176.543 -0.191 RESID 107 (D): CA 54.108 54.108 53.859 0.249 RESID 107 (D): CB 41.448 41.448 40.530 0.918 RESID 107 (D): H 8.414 8.414 8.489 -0.075 RESID 108 (G): N 110.294 110.294 110.546 -0.252 RESID 108 (G): C 174.111 174.111 173.727 0.384 RESID 108 (G): CA 44.992 44.992 44.590 0.402 RESID 108 (G): H 8.226 8.226 8.137 0.089 RESID 109 (K): N 121.045 121.045 121.049 -0.004 RESID 109 (K): C 176.988 176.988 176.006 0.982 RESID 109 (K): CA 56.243 56.243 55.553 0.690 RESID 109 (K): CB 31.957 31.957 33.106 -1.149 RESID 109 (K): H 8.130 8.130 8.364 -0.234 RESID 110 (G): N 109.975 109.975 111.722 -1.747 RESID 110 (G): C 173.856 173.856 174.311 -0.455 RESID 110 (G): CA 44.969 44.969 45.684 -0.715 RESID 110 (G): H 8.313 8.313 8.845 -0.532 RESID 111 (F): N 119.873 119.873 121.640 -1.767 RESID 111 (F): C 175.195 175.195 176.080 -0.885 RESID 111 (F): CA 57.334 57.334 57.348 -0.014 RESID 111 (F): CB 39.311 39.311 40.372 -1.061 RESID 111 (F): H 7.848 7.848 8.234 -0.386 RESID 112 (K): N 122.900 122.900 122.677 0.223 RESID 112 (K): C 175.898 175.898 176.603 -0.705 RESID 112 (K): CA 55.928 55.928 56.200 -0.272 RESID 112 (K): CB 32.741 32.741 33.094 -0.353 RESID 112 (K): H 8.073 8.073 8.377 -0.304 RESID 113 (R): N 123.302 123.302 121.471 1.831 RESID 113 (R): C 175.762 175.762 175.812 -0.050 RESID 113 (R): CA 55.877 55.877 57.710 -1.833 RESID 113 (R): CB 30.678 30.678 30.233 0.445 RESID 113 (R): H 8.277 8.277 8.561 -0.284 RESID 114 (D): N 122.193 122.193 122.074 0.119 RESID 114 (D): C 175.875 175.875 176.162 -0.287 RESID 114 (D): CA 54.219 54.219 54.417 -0.198 RESID 114 (D): CB 41.279 41.279 41.739 -0.460 RESID 114 (D): H 8.300 8.300 8.815 -0.515 RESID 115 (S): N 114.844 114.844 115.616 -0.772 RESID 115 (S): C 173.567 173.567 174.686 -1.119 RESID 115 (S): CA 57.538 57.538 57.974 -0.436 RESID 115 (S): CB 64.306 64.306 63.941 0.365 RESID 115 (S): H 8.071 8.071 8.104 -0.033 RESID 116 (D): N 122.371 122.371 117.751 4.620 RESID 116 (D): C 175.096 175.096 174.068 1.028 RESID 116 (D): CA 53.960 53.960 55.547 -1.587 RESID 116 (D): CB 42.394 42.394 40.062 2.332 RESID 116 (D): H 8.400 8.400 8.674 -0.274 RESID 117 (V): N 120.462 120.462 113.627 6.835 RESID 117 (V): C 175.349 175.349 173.925 1.424 RESID 117 (V): CA 60.785 60.785 59.880 0.905 RESID 117 (V): CB 33.507 33.507 32.752 0.755 RESID 117 (V): H 8.014 8.014 7.415 0.599 RESID 118 (G): N 112.807 112.807 112.682 0.125 RESID 118 (G): C 172.079 172.079 172.580 -0.501 RESID 118 (G): CA 43.255 43.255 44.588 -1.333 RESID 118 (G): H 8.871 8.871 7.846 1.025 RESID 119 (Y): N 117.704 117.704 122.431 -4.727 RESID 119 (Y): C 175.024 175.024 174.843 0.181 RESID 119 (Y): CA 55.968 55.968 58.160 -2.192 RESID 119 (Y): CB 41.089 41.089 39.061 2.028 RESID 119 (Y): H 8.406 8.406 8.499 -0.093 RESID 120 (A): N 122.050 122.050 126.268 -4.218 RESID 120 (A): C 175.218 175.218 175.680 -0.462 RESID 120 (A): CA 49.661 49.661 50.837 -1.176 RESID 120 (A): CB 23.187 23.187 20.328 2.859 RESID 120 (A): H 8.605 8.605 8.249 0.356 RESID 121 (A): N 119.839 119.839 125.861 -6.022 RESID 121 (A): C 175.881 175.881 175.613 0.268 RESID 121 (A): CA 50.340 50.340 52.295 -1.955 RESID 121 (A): CB 22.465 22.465 21.655 0.810 RESID 121 (A): H 8.476 8.476 7.988 0.488 RESID 122 (G): N 107.807 107.807 108.535 -0.728 RESID 122 (G): C 171.191 171.191 172.012 -0.821 RESID 122 (G): CA 46.065 46.065 45.381 0.684 RESID 122 (G): H 8.931 8.931 8.145 0.786 RESID 123 (L): N 118.400 118.400 119.328 -0.928 RESID 123 (L): C 174.684 174.684 174.718 -0.034 RESID 123 (L): CA 53.227 53.227 54.873 -1.646 RESID 123 (L): CB 48.385 48.385 47.309 1.076 RESID 123 (L): H 8.351 8.351 7.964 0.387 RESID 124 (Q): N 113.455 113.455 118.599 -5.144 RESID 124 (Q): C 173.895 173.895 173.773 0.122 RESID 124 (Q): CA 54.004 54.004 54.754 -0.750 RESID 124 (Q): CB 28.135 28.135 34.080 -5.945 RESID 124 (Q): H 8.159 8.159 8.239 -0.080 RESID 125 (A): N 118.711 118.711 122.886 -4.175 RESID 125 (A): C 174.962 174.962 174.806 0.156 RESID 125 (A): CA 50.796 50.796 52.658 -1.862 RESID 125 (A): CB 22.006 22.006 21.237 0.769 RESID 125 (A): H 8.638 8.638 8.579 0.059 RESID 126 (G): N 103.783 103.783 107.325 -3.542 RESID 126 (G): C 170.390 170.390 170.956 -0.566 RESID 126 (G): CA 46.410 46.410 45.417 0.993 RESID 126 (G): H 7.103 7.103 7.664 -0.561 RESID 127 (I): N 118.306 118.306 114.855 3.451 RESID 127 (I): C 172.353 172.353 173.895 -1.542 RESID 127 (I): CA 58.593 58.593 60.146 -1.553 RESID 127 (I): CB 42.164 42.164 41.032 1.132 RESID 127 (I): H 8.564 8.564 7.484 1.080 RESID 128 (L): N 129.339 129.339 129.068 0.271 RESID 128 (L): C 173.613 173.613 175.539 -1.926 RESID 128 (L): CA 53.528 53.528 54.195 -0.667 RESID 128 (L): CB 46.804 46.804 43.870 2.934 RESID 128 (L): H 9.236 9.236 8.400 0.836 RESID 129 (Q): N 126.801 126.801 125.372 1.429 RESID 129 (Q): C 175.093 175.093 174.857 0.236 RESID 129 (Q): CA 53.194 53.194 54.576 -1.382 RESID 129 (Q): CB 30.947 30.947 31.313 -0.366 RESID 129 (Q): H 9.352 9.352 9.191 0.161 RESID 130 (E): N 126.822 126.822 121.157 5.665 RESID 130 (E): C 176.651 176.651 175.461 1.190 RESID 130 (E): CA 56.181 56.181 55.102 1.079 RESID 130 (E): CB 27.761 27.761 32.038 -4.277 RESID 130 (E): H 8.518 8.518 8.638 -0.120 RESID 131 (L): N 126.031 126.031 125.704 0.327 RESID 131 (L): C 176.044 176.044 177.266 -1.222 RESID 131 (L): CA 55.175 55.175 55.657 -0.482 RESID 131 (L): CB 43.855 43.855 43.706 0.149 RESID 131 (L): H 8.708 8.708 8.655 0.053 RESID 132 (S): N 113.049 113.049 110.854 2.195 RESID 132 (S): C 174.092 174.092 173.190 0.902 RESID 132 (S): CA 55.993 55.993 57.990 -1.998 RESID 132 (S): CB 64.945 64.945 64.137 0.808 RESID 132 (S): H 8.282 8.282 7.979 0.303 RESID 133 (K): C 176.346 176.346 175.287 1.059 RESID 133 (K): CA 58.497 58.497 57.452 1.045 RESID 133 (K): CB 31.009 31.009 30.808 0.201 RESID 134 (N): N 110.795 110.795 118.513 -7.718 RESID 134 (N): C 173.897 173.897 174.065 -0.168 RESID 134 (N): CA 53.578 53.578 53.614 -0.036 RESID 134 (N): CB 40.830 40.830 40.893 -0.063 RESID 134 (N): H 7.761 7.761 8.511 -0.750 RESID 135 (A): N 122.181 122.181 121.241 0.940 RESID 135 (A): C 176.250 176.250 174.891 1.359 RESID 135 (A): CA 51.157 51.157 51.763 -0.606 RESID 135 (A): CB 22.133 22.133 21.497 0.636 RESID 135 (A): H 7.562 7.562 7.959 -0.397 RESID 136 (S): N 114.617 114.617 113.993 0.624 RESID 136 (S): C 172.507 172.507 172.972 -0.465 RESID 136 (S): CA 56.164 56.164 57.060 -0.896 RESID 136 (S): CB 66.255 66.255 66.176 0.079 RESID 136 (S): H 8.717 8.717 8.052 0.665 RESID 137 (I): N 114.495 114.495 120.649 -6.154 RESID 137 (I): C 173.136 173.136 174.051 -0.915 RESID 137 (I): CA 58.420 58.420 60.306 -1.886 RESID 137 (I): CB 42.700 42.700 41.513 1.187 RESID 137 (I): H 8.592 8.592 9.083 -0.491 RESID 138 (E): N 122.016 122.016 124.752 -2.736 RESID 138 (E): C 173.792 173.792 175.576 -1.784 RESID 138 (E): CA 53.537 53.537 53.527 0.010 RESID 138 (E): CB 35.118 35.118 33.689 1.429 RESID 138 (E): H 8.902 8.902 8.751 0.151 RESID 139 (G): N 107.847 107.847 107.216 0.631 RESID 139 (G): C 171.817 171.817 172.828 -1.011 RESID 139 (G): CA 44.070 44.070 45.131 -1.061 RESID 139 (G): H 8.485 8.485 8.198 0.287 RESID 140 (G): N 108.290 108.290 111.100 -2.810 RESID 140 (G): C 169.172 169.172 171.621 -2.449 RESID 140 (G): CA 45.714 45.714 45.359 0.355 RESID 140 (G): H 7.841 7.841 8.751 -0.910 RESID 141 (Y): N 119.674 119.674 117.016 2.658 RESID 141 (Y): C 173.643 173.643 174.020 -0.377 RESID 141 (Y): CA 55.179 55.179 56.505 -1.326 RESID 141 (Y): CB 43.144 43.144 43.045 0.099 RESID 141 (Y): H 8.726 8.726 8.754 -0.028 RESID 142 (R): N 125.021 125.021 118.764 6.257 RESID 142 (R): C 173.533 173.533 173.675 -0.142 RESID 142 (R): CA 53.813 53.813 54.478 -0.665 RESID 142 (R): CB 33.239 33.239 35.435 -2.196 RESID 142 (R): H 8.502 8.502 8.338 0.164 RESID 143 (Y): N 128.805 128.805 121.057 7.748 RESID 143 (Y): C 173.475 173.475 175.134 -1.659 RESID 143 (Y): CA 56.428 56.428 56.653 -0.225 RESID 143 (Y): CB 41.642 41.642 41.246 0.396 RESID 143 (Y): H 8.978 8.978 9.256 -0.278 RESID 144 (L): N 125.513 125.513 123.285 2.228 RESID 144 (L): C 175.370 175.370 174.900 0.470 RESID 144 (L): CA 52.893 52.893 54.438 -1.545 RESID 144 (L): CB 45.924 45.924 44.125 1.799 RESID 144 (L): H 8.117 8.117 8.909 -0.792 RESID 145 (R): N 122.193 122.193 125.085 -2.892 RESID 145 (R): C 175.452 175.452 174.333 1.119 RESID 145 (R): CA 54.077 54.077 55.884 -1.807 RESID 145 (R): CB 31.377 31.377 33.278 -1.901 RESID 145 (R): H 8.810 8.810 8.230 0.580 RESID 146 (T): C 172.708 172.708 174.086 -1.378 RESID 146 (T): CA 59.117 59.117 60.328 -1.211 RESID 146 (T): CB 70.345 70.345 70.517 -0.172 RESID 147 (N): N 120.236 120.236 125.207 -4.971 RESID 147 (N): C 175.341 175.341 173.716 1.625 RESID 147 (N): CA 51.880 51.880 53.456 -1.576 RESID 147 (N): CB 38.462 38.462 41.380 -2.918 RESID 147 (N): H 8.259 8.259 8.214 0.045 RESID 148 (A): N 124.724 124.724 123.323 1.401 RESID 148 (A): C 176.378 176.378 177.592 -1.214 RESID 148 (A): CA 52.179 52.179 51.508 0.671 RESID 148 (A): CB 18.626 18.626 19.885 -1.259 RESID 148 (A): H 8.256 8.256 8.404 -0.148 RESID 149 (S): N 115.670 115.670 113.428 2.242 RESID 149 (S): C 174.123 174.123 173.355 0.768 RESID 149 (S): CA 57.281 57.281 58.329 -1.048 RESID 149 (S): CB 64.685 64.685 62.569 2.116 RESID 149 (S): H 8.372 8.372 8.831 -0.459 RESID 150 (T): N 115.292 115.292 110.583 4.709 RESID 150 (T): C 173.858 173.858 174.143 -0.285 RESID 150 (T): CA 61.189 61.189 63.285 -2.096 RESID 150 (T): CB 69.105 69.105 68.822 0.283 RESID 150 (T): H 8.228 8.228 7.850 0.378 RESID 151 (E): N 123.244 123.244 121.339 1.905 RESID 151 (E): C 176.121 176.121 175.918 0.203 RESID 151 (E): CA 56.002 56.002 55.952 0.050 RESID 151 (E): CB 29.931 29.931 28.197 1.734 RESID 151 (E): H 8.186 8.186 8.522 -0.336 RESID 152 (M): N 121.600 121.600 122.164 -0.564 RESID 152 (M): C 175.810 175.810 176.808 -0.998 RESID 152 (M): CA 55.254 55.254 57.897 -2.643 RESID 152 (M): CB 33.247 33.247 32.998 0.249 RESID 152 (M): H 8.248 8.248 7.768 0.480 RESID 153 (T): N 117.486 117.486 116.440 1.046 RESID 153 (T): C 172.907 172.907 172.733 0.174 RESID 153 (T): CA 59.365 59.365 58.948 0.417 RESID 153 (T): CB 69.366 69.366 69.344 0.022 RESID 153 (T): H 8.113 8.113 7.939 0.174 RESID 156 (G): C 174.620 174.620 174.718 -0.098 RESID 156 (G): CA 45.280 45.280 44.782 0.498 RESID 157 (G): N 109.059 109.059 110.050 -0.991 RESID 157 (G): C 173.801 173.801 174.811 -1.010 RESID 157 (G): CA 44.929 44.929 46.392 -1.463 RESID 157 (G): H 8.175 8.175 8.301 -0.126 RESID 158 (N): N 118.630 118.630 117.961 0.669 RESID 158 (N): C 175.025 175.025 175.571 -0.546 RESID 158 (N): CA 52.791 52.791 53.053 -0.262 RESID 158 (N): CB 38.532 38.532 40.113 -1.581 RESID 158 (N): H 8.114 8.114 8.400 -0.286 RESID 159 (K): N 121.755 121.755 121.274 0.481 RESID 159 (K): C 176.361 176.361 175.112 1.249 RESID 159 (K): CA 56.472 56.472 56.266 0.206 RESID 159 (K): CB 32.403 32.403 33.326 -0.923 RESID 159 (K): H 8.169 8.169 7.894 0.275 RESID 160 (L): N 123.084 123.084 118.791 4.293 RESID 160 (L): C 177.408 177.408 176.524 0.884 RESID 160 (L): CA 55.162 55.162 55.256 -0.094 RESID 160 (L): CB 42.690 42.690 44.147 -1.457 RESID 160 (L): H 8.173 8.173 8.169 0.004 RESID 161 (G): N 109.180 109.180 111.111 -1.931 RESID 161 (G): C 173.574 173.574 173.705 -0.131 RESID 161 (G): CA 44.877 44.877 44.992 -0.115 RESID 161 (G): H 8.117 8.117 8.801 -0.684 RESID 162 (S): N 115.719 115.719 116.186 -0.467 RESID 162 (S): C 173.715 173.715 173.215 0.500 RESID 162 (S): CA 57.965 57.965 58.025 -0.060 RESID 162 (S): CB 63.856 63.856 65.057 -1.201 RESID 162 (S): H 8.064 8.064 8.030 0.034 RESID 163 (L): N 123.433 123.433 124.941 -1.508 RESID 163 (L): C 175.609 175.609 175.966 -0.357 RESID 163 (L): CA 54.385 54.385 55.586 -1.201 RESID 163 (L): CB 43.046 43.046 40.218 2.828 RESID 163 (L): H 8.282 8.282 8.726 -0.444 RESID 164 (D): N 122.223 122.223 124.164 -1.941 RESID 164 (D): C 175.122 175.122 175.247 -0.125 RESID 164 (D): CA 53.400 53.400 54.792 -1.392 RESID 164 (D): CB 41.200 41.200 42.169 -0.969 RESID 164 (D): H 8.356 8.356 8.613 -0.257 RESID 167 (S): C 172.472 172.472 174.006 -1.534 RESID 167 (S): CA 56.760 56.760 57.080 -0.320 RESID 168 (S): N 115.939 115.939 118.041 -2.102 RESID 168 (S): C 173.318 173.318 173.522 -0.204 RESID 168 (S): CA 56.763 56.763 57.998 -1.234 RESID 168 (S): CB 65.286 65.286 64.796 0.490 RESID 168 (S): H 8.678 8.678 8.779 -0.101 RESID 169 (S): C 172.500 172.500 174.193 -1.693 RESID 169 (S): CA 56.569 56.569 57.636 -1.067 RESID 169 (S): CB 65.738 65.738 64.040 1.698 RESID 170 (Q): N 122.951 122.951 123.012 -0.061 RESID 170 (Q): C 174.697 174.697 174.654 0.043 RESID 170 (Q): CA 54.038 54.038 54.775 -0.737 RESID 170 (Q): CB 32.383 32.383 33.315 -0.932 RESID 170 (Q): H 8.745 8.745 7.783 0.962 RESID 171 (F): N 125.628 125.628 121.120 4.508 RESID 171 (F): C 174.628 174.628 174.896 -0.268 RESID 171 (F): CA 56.200 56.200 57.409 -1.209 RESID 171 (F): CB 41.552 41.552 42.838 -1.286 RESID 171 (F): H 7.771 7.771 8.756 -0.985 RESID 172 (Y): N 121.558 121.558 122.650 -1.092 RESID 172 (Y): C 171.727 171.727 174.023 -2.296 RESID 172 (Y): CA 56.046 56.046 56.784 -0.738 RESID 172 (Y): CB 42.439 42.439 42.256 0.183 RESID 172 (Y): H 8.696 8.696 9.124 -0.428 RESID 173 (L): N 119.230 119.230 123.768 -4.538 RESID 173 (L): C 176.352 176.352 175.108 1.244 RESID 173 (L): CA 52.743 52.743 54.639 -1.896 RESID 173 (L): CB 46.537 46.537 45.156 1.381 RESID 173 (L): H 8.971 8.971 8.279 0.692 RESID 174 (G): N 107.248 107.248 108.788 -1.540 RESID 174 (G): C 170.680 170.680 172.064 -1.384 RESID 174 (G): CA 44.920 44.920 46.050 -1.130 RESID 174 (G): H 9.085 9.085 9.076 0.009 RESID 175 (A): N 121.461 121.461 120.759 0.702 RESID 175 (A): C 174.546 174.546 175.145 -0.599 RESID 175 (A): CA 50.312 50.312 49.746 0.566 RESID 175 (A): CB 21.643 21.643 22.376 -0.733 RESID 175 (A): H 8.575 8.575 8.085 0.490 RESID 176 (N): N 117.370 117.370 116.162 1.208 RESID 176 (N): C 173.370 173.370 172.973 0.397 RESID 176 (N): CA 51.599 51.599 53.318 -1.719 RESID 176 (N): CB 41.957 41.957 41.753 0.204 RESID 176 (N): H 8.762 8.762 8.172 0.590 RESID 177 (Y): N 122.724 122.724 124.371 -1.647 RESID 177 (Y): C 173.924 173.924 175.567 -1.643 RESID 177 (Y): CA 56.438 56.438 56.591 -0.153 RESID 177 (Y): CB 42.401 42.401 39.595 2.806 RESID 177 (Y): H 9.570 9.570 9.053 0.517 RESID 178 (K): N 127.067 127.067 123.516 3.551 RESID 178 (K): C 174.336 174.336 174.873 -0.537 RESID 178 (K): CA 54.243 54.243 55.318 -1.075 RESID 178 (K): CB 33.951 33.951 33.262 0.689 RESID 178 (K): H 8.284 8.284 8.305 -0.021 N HA C CA CB H RESID 4 (N): 4.600 ----- 0.431 -0.113 -2.274 0.141 RESID 5 (F): -4.510 ----- -1.161 -1.281 -1.106 0.022 RESID 6 (V): -6.365 ----- -0.057 -2.139 0.393 -0.005 RESID 7 (G): -5.347 ----- -0.941 0.614 ----- -0.571 RESID 8 (L): 1.303 ----- 0.717 -1.763 0.334 0.602 RESID 9 (T): -1.981 ----- 0.631 -0.797 -0.780 0.216 RESID 10 (W): -1.970 ----- 0.533 0.180 -2.105 1.522 RESID 11 (G): -0.032 ----- -1.070 0.965 ----- -0.999 RESID 12 (E): -7.551 ----- -0.318 -1.589 0.366 -0.590 RESID 13 (T): 3.083 ----- 0.494 0.188 -1.201 0.269 RESID 14 (S): 2.427 ----- 0.282 -1.806 -0.389 0.535 RESID 15 (N): 4.074 ----- 0.311 -1.239 0.158 0.114 RESID 16 (N): 0.555 ----- 1.069 -0.982 -0.827 0.474 RESID 21 (K): ----- ----- 1.514 -0.353 ----- ----- RESID 22 (S): -1.193 ----- 0.466 -0.061 -0.816 -0.517 RESID 23 (L): 2.332 ----- 1.618 -0.046 0.078 0.266 RESID 24 (N): 0.130 ----- -0.330 0.446 -1.883 0.124 RESID 25 (R): 1.131 ----- -0.440 -0.919 0.151 -0.620 RESID 26 (N): 2.082 ----- 0.566 0.200 -2.515 0.129 RESID 27 (L): 1.271 ----- 0.309 0.078 0.293 -0.450 RESID 28 (N): -0.400 ----- 0.022 -0.904 -0.943 -0.078 RESID 29 (S): 3.577 ----- 0.505 -2.787 -0.137 -0.518 RESID 30 (P): ----- ----- 0.818 0.527 -0.378 ----- RESID 31 (N): -0.878 ----- 0.710 -0.322 -1.021 -0.197 RESID 32 (L): -0.966 ----- 0.399 0.208 -1.255 -0.368 RESID 33 (D): -3.614 ----- -0.265 -1.052 -0.759 -0.746 RESID 34 (K): 2.829 ----- -0.858 -0.663 -0.818 0.040 RESID 35 (V): 1.164 ----- 0.012 -0.463 -0.367 -0.076 RESID 36 (I): 2.497 ----- 0.844 -1.829 0.879 -0.029 RESID 37 (D): 7.372 ----- 0.457 -0.234 -0.937 -0.086 RESID 38 (N): -1.880 ----- -0.054 0.734 -1.795 0.068 RESID 39 (T): 7.241 ----- 1.146 0.888 -0.114 0.307 RESID 40 (G): 5.904 ----- -0.299 0.218 ----- 1.174 RESID 41 (T): -1.442 ----- -0.437 -0.010 0.981 0.536 RESID 42 (W): 3.141 ----- 0.620 0.880 0.562 0.849 RESID 43 (G): 4.973 ----- 0.029 -1.420 ----- 0.795 RESID 44 (I): -2.803 ----- -1.451 -1.602 0.318 0.875 RESID 45 (R): 0.651 ----- 0.204 -1.196 -0.709 -0.728 RESID 46 (A): -4.591 ----- 0.217 -1.945 0.090 -0.017 RESID 47 (G): -2.726 ----- -0.681 -0.521 ----- -1.549 RESID 48 (Q): -2.482 ----- -0.047 -0.456 -0.586 0.012 RESID 49 (Q): -3.431 ----- -1.289 -0.282 0.629 0.409 RESID 50 (F): 1.457 ----- -0.005 0.114 0.034 0.809 RESID 51 (E): 1.439 ----- 1.251 1.534 -0.707 -0.000 RESID 52 (Q): -6.088 ----- 1.205 0.461 -0.488 -0.533 RESID 53 (G): 4.795 ----- -2.448 0.652 ----- -1.218 RESID 54 (R): -7.249 ----- -1.913 -0.242 -0.429 -0.316 RESID 55 (Y): -11.272 ----- 0.714 -1.087 -0.400 -0.164 RESID 56 (Y): -5.471 ----- 0.565 -1.237 -1.453 0.314 RESID 57 (A): -0.360 ----- -0.977 -1.429 0.276 0.546 RESID 58 (T): -4.433 ----- -0.528 0.753 2.198 0.288 RESID 59 (Y): -2.064 ----- -1.275 -2.627 2.036 -0.079 RESID 60 (E): -0.400 ----- -1.049 -1.891 0.418 -1.041 RESID 61 (N): -0.780 ----- 0.670 -0.736 ----- 0.333 RESID 62 (I): ----- ----- -0.473 0.467 1.683 ----- RESID 63 (S): 4.456 ----- -0.185 -2.132 0.684 -0.417 RESID 64 (D): 2.047 ----- 1.372 -0.373 -0.886 0.203 RESID 65 (T): 3.640 ----- 1.822 -1.398 -0.251 0.567 RESID 66 (S): 4.354 ----- ----- -0.444 0.032 0.037 RESID 67 (S): ----- ----- -0.391 -1.163 ----- ----- RESID 68 (G): -0.356 ----- 0.290 0.236 ----- 0.334 RESID 69 (N): 2.154 ----- 1.079 0.129 -3.068 -0.271 RESID 73 (Q): ----- ----- -1.186 -1.117 ----- ----- RESID 74 (Q): 7.093 ----- -0.217 -2.671 0.416 0.515 RESID 75 (N): -1.550 ----- 0.624 -2.371 -1.521 -0.112 RESID 76 (L): -3.403 ----- 0.476 0.326 0.951 0.985 RESID 77 (L): -1.796 ----- -0.150 -0.606 -1.485 1.353 RESID 78 (G): -1.425 ----- -1.645 0.232 ----- 0.219 RESID 79 (S): -5.174 ----- -1.006 -0.961 1.605 -0.372 RESID 80 (Y): -4.056 ----- 0.892 -0.694 0.957 -0.717 RESID 81 (D): -2.435 ----- 0.340 0.393 1.326 0.331 RESID 82 (A): -0.054 ----- 0.579 -0.905 0.543 0.901 RESID 83 (F): -5.545 ----- 2.560 -1.565 1.470 -1.377 RESID 84 (L): 1.595 ----- -0.566 -0.462 -0.287 1.252 RESID 85 (P): ----- ----- -0.234 0.216 0.714 ----- RESID 86 (I): -5.334 ----- 1.201 -1.405 -0.517 0.520 RESID 87 (G): -4.631 ----- 1.067 0.035 ----- -0.086 RESID 88 (D): 2.115 ----- -0.587 -1.474 -2.515 0.212 RESID 89 (N): 0.291 ----- 1.474 -0.559 -1.531 0.173 RESID 90 (N): -1.240 ----- 0.589 1.751 -0.414 0.129 RESID 91 (T): 5.867 ----- 0.811 1.607 -3.428 -0.025 RESID 92 (K): 0.476 ----- -0.696 -0.783 1.258 0.585 RESID 93 (L): -5.365 ----- 0.950 -0.914 1.473 0.469 RESID 94 (F): -3.126 ----- -1.889 0.978 2.153 1.338 RESID 95 (G): -0.976 ----- -0.849 -1.103 ----- 0.168 RESID 96 (G): -0.079 ----- -0.158 0.994 ----- 0.124 RESID 97 (A): -2.985 ----- 1.963 -1.164 0.661 -0.542 RESID 98 (T): 5.865 ----- -0.737 2.016 1.795 0.333 RESID 99 (L): 4.795 ----- 0.844 -0.880 2.101 0.583 RESID 100 (G): -3.001 ----- -2.432 1.529 ----- -0.179 RESID 101 (L): 5.684 ----- -0.003 -1.719 1.111 0.797 RESID 102 (V): -3.155 ----- -1.269 -1.400 2.299 -0.289 RESID 103 (K): -0.486 ----- 0.401 -0.335 0.350 1.166 RESID 104 (L): 5.843 ----- -0.158 0.099 -0.156 0.420 RESID 105 (E): ----- ----- -0.889 -0.852 1.020 ----- RESID 106 (Q): 2.585 ----- 0.715 -0.907 -0.714 0.224 RESID 107 (D): 2.322 ----- -0.191 0.249 0.918 -0.075 RESID 108 (G): -0.252 ----- 0.384 0.402 ----- 0.089 RESID 109 (K): -0.004 ----- 0.982 0.690 -1.149 -0.234 RESID 110 (G): -1.747 ----- -0.455 -0.715 ----- -0.532 RESID 111 (F): -1.767 ----- -0.885 -0.014 -1.061 -0.386 RESID 112 (K): 0.223 ----- -0.705 -0.272 -0.353 -0.304 RESID 113 (R): 1.831 ----- -0.050 -1.833 0.445 -0.284 RESID 114 (D): 0.119 ----- -0.287 -0.198 -0.460 -0.515 RESID 115 (S): -0.772 ----- -1.119 -0.436 0.365 -0.033 RESID 116 (D): 4.620 ----- 1.028 -1.587 2.332 -0.274 RESID 117 (V): 6.835 ----- 1.424 0.905 0.755 0.599 RESID 118 (G): 0.125 ----- -0.501 -1.333 ----- 1.025 RESID 119 (Y): -4.727 ----- 0.181 -2.192 2.028 -0.093 RESID 120 (A): -4.218 ----- -0.462 -1.176 2.859 0.356 RESID 121 (A): -6.022 ----- 0.268 -1.955 0.810 0.488 RESID 122 (G): -0.728 ----- -0.821 0.684 ----- 0.786 RESID 123 (L): -0.928 ----- -0.034 -1.646 1.076 0.387 RESID 124 (Q): -5.144 ----- 0.122 -0.750 -5.945 -0.080 RESID 125 (A): -4.175 ----- 0.156 -1.862 0.769 0.059 RESID 126 (G): -3.542 ----- -0.566 0.993 ----- -0.561 RESID 127 (I): 3.451 ----- -1.542 -1.553 1.132 1.080 RESID 128 (L): 0.271 ----- -1.926 -0.667 2.934 0.836 RESID 129 (Q): 1.429 ----- 0.236 -1.382 -0.366 0.161 RESID 130 (E): 5.665 ----- 1.190 1.079 -4.277 -0.120 RESID 131 (L): 0.327 ----- -1.222 -0.482 0.149 0.053 RESID 132 (S): 2.195 ----- 0.902 -1.998 0.808 0.303 RESID 133 (K): ----- ----- 1.059 1.045 0.201 ----- RESID 134 (N): -7.718 ----- -0.168 -0.036 -0.063 -0.750 RESID 135 (A): 0.940 ----- 1.359 -0.606 0.636 -0.397 RESID 136 (S): 0.624 ----- -0.465 -0.896 0.079 0.665 RESID 137 (I): -6.154 ----- -0.915 -1.886 1.187 -0.491 RESID 138 (E): -2.736 ----- -1.784 0.010 1.429 0.151 RESID 139 (G): 0.631 ----- -1.011 -1.061 ----- 0.287 RESID 140 (G): -2.810 ----- -2.449 0.355 ----- -0.910 RESID 141 (Y): 2.658 ----- -0.377 -1.326 0.099 -0.028 RESID 142 (R): 6.257 ----- -0.142 -0.665 -2.196 0.164 RESID 143 (Y): 7.748 ----- -1.659 -0.225 0.396 -0.278 RESID 144 (L): 2.228 ----- 0.470 -1.545 1.799 -0.792 RESID 145 (R): -2.892 ----- 1.119 -1.807 -1.901 0.580 RESID 146 (T): ----- ----- -1.378 -1.211 -0.172 ----- RESID 147 (N): -4.971 ----- 1.625 -1.576 -2.918 0.045 RESID 148 (A): 1.401 ----- -1.214 0.671 -1.259 -0.148 RESID 149 (S): 2.242 ----- 0.768 -1.048 2.116 -0.459 RESID 150 (T): 4.709 ----- -0.285 -2.096 0.283 0.378 RESID 151 (E): 1.905 ----- 0.203 0.050 1.734 -0.336 RESID 152 (M): -0.564 ----- -0.998 -2.643 0.249 0.480 RESID 153 (T): 1.046 ----- 0.174 0.417 0.022 0.174 RESID 156 (G): ----- ----- -0.098 0.498 ----- ----- RESID 157 (G): -0.991 ----- -1.010 -1.463 ----- -0.126 RESID 158 (N): 0.669 ----- -0.546 -0.262 -1.581 -0.286 RESID 159 (K): 0.481 ----- 1.249 0.206 -0.923 0.275 RESID 160 (L): 4.293 ----- 0.884 -0.094 -1.457 0.004 RESID 161 (G): -1.931 ----- -0.131 -0.115 ----- -0.684 RESID 162 (S): -0.467 ----- 0.500 -0.060 -1.201 0.034 RESID 163 (L): -1.508 ----- -0.357 -1.201 2.828 -0.444 RESID 164 (D): -1.941 ----- -0.125 -1.392 -0.969 -0.257 RESID 167 (S): ----- ----- -1.534 -0.320 ----- ----- RESID 168 (S): -2.102 ----- -0.204 -1.234 0.490 -0.101 RESID 169 (S): ----- ----- -1.693 -1.067 1.698 ----- RESID 170 (Q): -0.061 ----- 0.043 -0.737 -0.932 0.962 RESID 171 (F): 4.508 ----- -0.268 -1.209 -1.286 -0.985 RESID 172 (Y): -1.092 ----- -2.296 -0.738 0.183 -0.428 RESID 173 (L): -4.538 ----- 1.244 -1.896 1.381 0.692 RESID 174 (G): -1.540 ----- -1.384 -1.130 ----- 0.009 RESID 175 (A): 0.702 ----- -0.599 0.566 -0.733 0.490 RESID 176 (N): 1.208 ----- 0.397 -1.719 0.204 0.590 RESID 177 (Y): -1.647 ----- -1.643 -0.153 2.806 0.517 RESID 178 (K): 3.551 ----- -0.537 -1.075 0.689 -0.021 DATA CS_STAT_INFO N RMS: 3.581 ppm Count: 153 Average Difference: 0.143 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 164 Average Difference: 0.068 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 165 Average Difference: 0.574 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 137 Average Difference: 0.036 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 153 Average Difference: -0.071 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 120.271 -0.504 RESID 3 (D): C 175.809 175.809 174.884 0.925 RESID 3 (D): CA 53.303 53.303 53.333 -0.030 RESID 3 (D): CB 42.915 42.915 44.810 -1.895 RESID 3 (D): H 8.443 8.443 8.459 -0.016 RESID 4 (N): N 123.667 123.667 119.404 4.263 RESID 4 (N): C 174.736 174.736 174.210 0.526 RESID 4 (N): CA 52.911 52.911 53.120 -0.209 RESID 4 (N): CB 39.160 39.160 41.643 -2.483 RESID 4 (N): H 8.923 8.923 8.877 0.046 RESID 5 (F): N 118.447 118.447 119.878 -1.431 RESID 5 (F): C 172.331 172.331 172.774 -0.443 RESID 5 (F): CA 56.052 56.052 56.076 -0.024 RESID 5 (F): CB 42.863 42.863 42.849 0.014 RESID 5 (F): H 8.910 8.910 9.203 -0.292 RESID 6 (V): N 116.195 116.195 113.644 2.551 RESID 6 (V): C 174.144 174.144 174.020 0.124 RESID 6 (V): CA 58.529 58.529 60.278 -1.749 RESID 6 (V): CB 35.818 35.818 35.111 0.707 RESID 6 (V): H 8.903 8.903 9.235 -0.332 RESID 7 (G): N 110.150 110.150 111.113 -0.963 RESID 7 (G): C 170.825 170.825 171.563 -0.738 RESID 7 (G): CA 46.218 46.218 44.859 1.359 RESID 7 (G): H 8.670 8.670 8.780 -0.110 RESID 8 (L): N 120.059 120.059 120.063 -0.004 RESID 8 (L): C 175.596 175.596 175.582 0.014 RESID 8 (L): CA 52.933 52.933 54.153 -1.220 RESID 8 (L): CB 47.663 47.663 47.112 0.551 RESID 8 (L): H 8.562 8.562 7.969 0.593 RESID 9 (T): N 112.180 112.180 112.589 -0.409 RESID 9 (T): C 172.942 172.942 173.046 -0.104 RESID 9 (T): CA 59.539 59.539 61.264 -1.725 RESID 9 (T): CB 70.735 70.735 71.769 -1.034 RESID 9 (T): H 9.114 9.114 8.584 0.530 RESID 10 (W): N 121.476 121.476 124.772 -3.296 RESID 10 (W): C 174.622 174.622 174.311 0.311 RESID 10 (W): CA 56.418 56.418 57.163 -0.745 RESID 10 (W): CB 31.877 31.877 33.684 -1.807 RESID 10 (W): H 9.022 9.022 8.634 0.388 RESID 11 (G): N 112.750 112.750 113.713 -0.963 RESID 11 (G): C 171.655 171.655 172.103 -0.448 RESID 11 (G): CA 44.940 44.940 43.801 1.139 RESID 11 (G): H 7.798 7.798 8.155 -0.357 RESID 12 (E): N 117.292 117.292 122.945 -5.653 RESID 12 (E): C 175.810 175.810 175.958 -0.148 RESID 12 (E): CA 53.743 53.743 56.085 -2.342 RESID 12 (E): CB 31.361 31.361 31.178 0.183 RESID 12 (E): H 8.223 8.223 8.957 -0.734 RESID 13 (T): N 123.477 123.477 123.365 0.112 RESID 13 (T): C 174.233 174.233 173.956 0.277 RESID 13 (T): CA 61.872 61.872 62.873 -1.001 RESID 13 (T): CB 69.374 69.374 69.575 -0.201 RESID 13 (T): H 8.722 8.722 8.174 0.548 RESID 14 (S): N 122.220 122.220 121.517 0.703 RESID 14 (S): C 173.577 173.577 174.035 -0.458 RESID 14 (S): CA 56.934 56.934 57.509 -0.575 RESID 14 (S): CB 64.249 64.249 64.063 0.186 RESID 14 (S): H 9.225 9.225 8.683 0.542 RESID 15 (N): N 125.159 125.159 123.877 1.282 RESID 15 (N): C 174.673 174.673 175.008 -0.335 RESID 15 (N): CA 51.888 51.888 54.705 -2.817 RESID 15 (N): CB 39.777 39.777 38.900 0.877 RESID 15 (N): H 8.745 8.745 8.713 0.032 RESID 16 (N): N 120.330 120.330 119.511 0.819 RESID 16 (N): C 175.886 175.886 174.313 1.573 RESID 16 (N): CA 52.780 52.780 53.690 -0.910 RESID 16 (N): CB 38.595 38.595 37.706 0.889 RESID 16 (N): H 8.494 8.494 8.259 0.235 RESID 21 (K): C 176.705 176.705 174.988 1.717 RESID 21 (K): CA 56.683 56.683 55.231 1.452 RESID 22 (S): N 115.966 115.966 116.712 -0.746 RESID 22 (S): C 174.564 174.564 174.504 0.060 RESID 22 (S): CA 58.149 58.149 57.530 0.619 RESID 22 (S): CB 63.308 63.308 63.300 0.008 RESID 22 (S): H 8.053 8.053 8.445 -0.392 RESID 23 (L): N 123.751 123.751 127.072 -3.321 RESID 23 (L): C 176.968 176.968 176.639 0.329 RESID 23 (L): CA 55.269 55.269 54.651 0.618 RESID 23 (L): CB 42.334 42.334 42.754 -0.420 RESID 23 (L): H 8.006 8.006 8.483 -0.477 RESID 24 (N): N 118.937 118.937 121.663 -2.726 RESID 24 (N): C 175.119 175.119 175.785 -0.666 RESID 24 (N): CA 52.993 52.993 53.392 -0.399 RESID 24 (N): CB 38.255 38.255 39.489 -1.234 RESID 24 (N): H 8.136 8.136 8.591 -0.455 RESID 25 (R): N 121.500 121.500 123.245 -1.745 RESID 25 (R): C 175.849 175.849 176.131 -0.282 RESID 25 (R): CA 56.368 56.368 55.812 0.556 RESID 25 (R): CB 30.366 30.366 29.435 0.931 RESID 25 (R): H 8.097 8.097 8.557 -0.460 RESID 26 (N): N 119.196 119.196 121.001 -1.805 RESID 26 (N): C 175.122 175.122 174.486 0.636 RESID 26 (N): CA 53.061 53.061 53.321 -0.260 RESID 26 (N): CB 38.291 38.291 39.454 -1.163 RESID 26 (N): H 8.278 8.278 8.138 0.140 RESID 27 (L): N 122.352 122.352 122.480 -0.128 RESID 27 (L): C 176.903 176.903 175.879 1.024 RESID 27 (L): CA 55.326 55.326 54.818 0.508 RESID 27 (L): CB 42.186 42.186 42.353 -0.167 RESID 27 (L): H 7.992 7.992 8.580 -0.588 RESID 28 (N): N 118.444 118.444 122.167 -3.723 RESID 28 (N): C 174.754 174.754 175.652 -0.898 RESID 28 (N): CA 52.960 52.960 54.354 -1.394 RESID 28 (N): CB 38.419 38.419 39.594 -1.175 RESID 28 (N): H 8.216 8.216 8.960 -0.744 RESID 29 (S): N 116.471 116.471 112.204 4.267 RESID 29 (S): C 172.778 172.778 172.607 0.171 RESID 29 (S): CA 55.982 55.982 58.316 -2.334 RESID 29 (S): CB 63.179 63.179 62.730 0.449 RESID 29 (S): H 7.833 7.833 8.200 -0.367 RESID 30 (P): C 176.535 176.535 175.693 0.842 RESID 30 (P): CA 63.458 63.458 63.375 0.083 RESID 30 (P): CB 31.672 31.672 32.271 -0.599 RESID 31 (N): N 118.189 118.189 114.314 3.875 RESID 31 (N): C 175.075 175.075 174.465 0.610 RESID 31 (N): CA 53.051 53.051 53.546 -0.495 RESID 31 (N): CB 38.277 38.277 39.855 -1.578 RESID 31 (N): H 8.231 8.231 8.300 -0.069 RESID 32 (L): N 122.838 122.838 125.441 -2.603 RESID 32 (L): C 176.800 176.800 175.999 0.801 RESID 32 (L): CA 55.107 55.107 55.520 -0.413 RESID 32 (L): CB 42.291 42.291 41.118 1.173 RESID 32 (L): H 8.011 8.011 8.783 -0.772 RESID 33 (D): N 120.740 120.740 121.098 -0.358 RESID 33 (D): C 175.863 175.863 176.892 -1.029 RESID 33 (D): CA 54.331 54.331 54.841 -0.510 RESID 33 (D): CB 40.758 40.758 41.375 -0.617 RESID 33 (D): H 8.151 8.151 8.341 -0.190 RESID 34 (K): N 120.746 120.746 119.866 0.880 RESID 34 (K): C 175.912 175.912 177.122 -1.210 RESID 34 (K): CA 55.865 55.865 57.479 -1.614 RESID 34 (K): CB 32.738 32.738 34.392 -1.654 RESID 34 (K): H 7.933 7.933 8.166 -0.233 RESID 35 (V): N 121.590 121.590 119.018 2.572 RESID 35 (V): C 175.691 175.691 175.844 -0.153 RESID 35 (V): CA 62.186 62.186 63.460 -1.274 RESID 35 (V): CB 32.591 32.591 30.167 2.424 RESID 35 (V): H 7.995 7.995 8.256 -0.261 RESID 36 (I): N 124.025 124.025 125.319 -1.294 RESID 36 (I): C 175.266 175.266 176.799 -1.533 RESID 36 (I): CA 60.495 60.495 63.410 -2.915 RESID 36 (I): CB 38.489 38.489 38.483 0.006 RESID 36 (I): H 8.034 8.034 8.487 -0.453 RESID 37 (D): N 125.860 125.860 119.730 6.130 RESID 37 (D): C 175.014 175.014 176.052 -1.038 RESID 37 (D): CA 53.719 53.719 54.613 -0.894 RESID 37 (D): CB 41.755 41.755 41.929 -0.174 RESID 37 (D): H 8.190 8.190 8.446 -0.256 RESID 38 (N): N 120.770 120.770 118.052 2.718 RESID 38 (N): C 174.821 174.821 173.555 1.266 RESID 38 (N): CA 53.157 53.157 53.565 -0.407 RESID 38 (N): CB 38.663 38.663 39.831 -1.168 RESID 38 (N): H 8.334 8.334 8.353 -0.019 RESID 39 (T): N 115.976 115.976 116.883 -0.907 RESID 39 (T): C 175.226 175.226 172.431 2.795 RESID 39 (T): CA 62.215 62.215 62.526 -0.311 RESID 39 (T): CB 69.618 69.618 69.612 0.006 RESID 39 (T): H 8.508 8.508 8.353 0.155 RESID 40 (G): N 115.818 115.818 114.347 1.471 RESID 40 (G): C 172.862 172.862 172.314 0.548 RESID 40 (G): CA 46.168 46.168 45.719 0.449 RESID 40 (G): H 8.819 8.819 8.482 0.337 RESID 41 (T): N 119.787 119.787 111.598 8.189 RESID 41 (T): C 172.914 172.914 172.750 0.164 RESID 41 (T): CA 61.321 61.321 60.557 0.764 RESID 41 (T): CB 71.499 71.499 71.585 -0.086 RESID 41 (T): H 8.117 8.117 8.275 -0.159 RESID 42 (W): N 128.090 128.090 119.837 8.253 RESID 42 (W): C 174.627 174.627 173.891 0.736 RESID 42 (W): CA 55.122 55.122 55.413 -0.290 RESID 42 (W): CB 31.905 31.905 30.943 0.962 RESID 42 (W): H 8.178 8.178 8.084 0.094 RESID 43 (G): N 109.883 109.883 106.931 2.952 RESID 43 (G): C 172.317 172.317 171.809 0.508 RESID 43 (G): CA 44.176 44.176 45.693 -1.517 RESID 43 (G): H 8.892 8.892 8.701 0.191 RESID 44 (I): N 118.005 118.005 120.048 -2.043 RESID 44 (I): C 173.071 173.071 173.212 -0.141 RESID 44 (I): CA 58.606 58.606 58.703 -0.097 RESID 44 (I): CB 42.130 42.130 42.074 0.056 RESID 44 (I): H 8.879 8.879 7.937 0.942 RESID 45 (R): N 120.855 120.855 122.660 -1.805 RESID 45 (R): C 174.942 174.942 174.456 0.486 RESID 45 (R): CA 52.889 52.889 53.631 -0.742 RESID 45 (R): CB 33.952 33.952 34.569 -0.617 RESID 45 (R): H 8.708 8.708 9.229 -0.521 RESID 46 (A): N 119.127 119.127 122.015 -2.888 RESID 46 (A): C 175.693 175.693 174.965 0.728 RESID 46 (A): CA 50.620 50.620 52.274 -1.654 RESID 46 (A): CB 21.782 21.782 21.294 0.488 RESID 46 (A): H 8.419 8.419 8.072 0.347 RESID 47 (G): N 107.350 107.350 109.483 -2.133 RESID 47 (G): C 171.353 171.353 171.302 0.051 RESID 47 (G): CA 45.630 45.630 45.614 0.016 RESID 47 (G): H 7.819 7.819 8.400 -0.581 RESID 48 (Q): N 118.061 118.061 118.827 -0.766 RESID 48 (Q): C 173.671 173.671 174.819 -1.148 RESID 48 (Q): CA 54.365 54.365 54.874 -0.509 RESID 48 (Q): CB 32.912 32.912 33.163 -0.252 RESID 48 (Q): H 8.483 8.483 7.833 0.650 RESID 49 (Q): N 122.691 122.691 121.551 1.140 RESID 49 (Q): C 173.291 173.291 174.794 -1.503 RESID 49 (Q): CA 54.593 54.593 55.278 -0.685 RESID 49 (Q): CB 30.750 30.750 30.669 0.081 RESID 49 (Q): H 9.319 9.319 9.353 -0.034 RESID 50 (F): N 126.379 126.379 126.952 -0.573 RESID 50 (F): C 175.918 175.918 174.806 1.112 RESID 50 (F): CA 55.013 55.013 55.581 -0.568 RESID 50 (F): CB 39.974 39.974 43.463 -3.489 RESID 50 (F): H 8.781 8.781 9.356 -0.575 RESID 51 (E): N 121.087 121.087 121.111 -0.024 RESID 51 (E): C 178.452 178.452 176.389 2.063 RESID 51 (E): CA 60.435 60.435 58.538 1.897 RESID 51 (E): CB 28.686 28.686 28.880 -0.194 RESID 51 (E): H 8.975 8.975 8.032 0.943 RESID 52 (Q): N 111.198 111.198 118.316 -7.118 RESID 52 (Q): C 176.031 176.031 174.888 1.143 RESID 52 (Q): CA 55.836 55.836 55.047 0.789 RESID 52 (Q): CB 28.617 28.617 29.005 -0.388 RESID 52 (Q): H 7.955 7.955 7.610 0.345 RESID 53 (G): N 110.800 110.800 107.299 3.501 RESID 53 (G): C 169.076 169.076 171.748 -2.672 RESID 53 (G): CA 45.303 45.303 44.844 0.459 RESID 53 (G): H 6.696 6.696 7.710 -1.014 RESID 54 (R): N 111.857 111.857 121.697 -9.840 RESID 54 (R): C 172.397 172.397 174.120 -1.723 RESID 54 (R): CA 54.227 54.227 54.840 -0.613 RESID 54 (R): CB 31.755 31.755 34.581 -2.826 RESID 54 (R): H 8.216 8.216 8.924 -0.708 RESID 55 (Y): N 116.379 116.379 128.496 -12.117 RESID 55 (Y): C 175.461 175.461 174.408 1.053 RESID 55 (Y): CA 55.296 55.296 55.356 -0.060 RESID 55 (Y): CB 41.539 41.539 42.903 -1.363 RESID 55 (Y): H 8.477 8.477 9.646 -1.169 RESID 56 (Y): N 114.651 114.651 117.054 -2.403 RESID 56 (Y): C 173.431 173.431 172.396 1.035 RESID 56 (Y): CA 55.886 55.886 56.799 -0.913 RESID 56 (Y): CB 37.595 37.595 38.726 -1.131 RESID 56 (Y): H 8.221 8.221 7.401 0.820 RESID 57 (A): N 125.460 125.460 126.633 -1.173 RESID 57 (A): C 175.737 175.737 176.574 -0.837 RESID 57 (A): CA 49.148 49.148 50.170 -1.022 RESID 57 (A): CB 20.777 20.777 20.213 0.564 RESID 57 (A): H 9.034 9.034 8.112 0.922 RESID 58 (T): N 116.923 116.923 117.530 -0.607 RESID 58 (T): C 173.462 173.462 173.906 -0.444 RESID 58 (T): CA 61.458 61.458 59.743 1.715 RESID 58 (T): CB 71.683 71.683 70.227 1.456 RESID 58 (T): H 8.907 8.907 8.564 0.343 RESID 59 (Y): N 126.784 126.784 126.487 0.297 RESID 59 (Y): C 173.954 173.954 174.668 -0.714 RESID 59 (Y): CA 55.682 55.682 56.957 -1.275 RESID 59 (Y): CB 41.320 41.320 39.101 2.219 RESID 59 (Y): H 8.974 8.974 8.306 0.668 RESID 60 (E): N 124.211 124.211 121.640 2.571 RESID 60 (E): C 173.989 173.989 175.200 -1.211 RESID 60 (E): CA 52.924 52.924 54.034 -1.110 RESID 60 (E): CB 33.742 33.742 33.989 -0.247 RESID 60 (E): H 8.049 8.049 8.450 -0.401 RESID 61 (N): N 118.358 118.358 115.875 2.483 RESID 61 (N): C 173.609 173.609 174.059 -0.450 RESID 61 (N): CA 52.281 52.281 52.281 0.000 RESID 61 (N): H 8.155 8.155 7.668 0.487 RESID 62 (I): C 174.902 174.902 174.966 -0.064 RESID 62 (I): CA 60.980 60.980 61.050 -0.070 RESID 62 (I): CB 40.772 40.772 39.698 1.074 RESID 63 (S): N 121.368 121.368 119.193 2.175 RESID 63 (S): C 173.027 173.027 173.240 -0.213 RESID 63 (S): CA 57.295 57.295 58.089 -0.794 RESID 63 (S): CB 64.306 64.306 66.540 -2.234 RESID 63 (S): H 8.339 8.339 8.532 -0.193 RESID 64 (D): N 124.300 124.300 121.936 2.364 RESID 64 (D): C 176.570 176.570 175.496 1.074 RESID 64 (D): CA 53.291 53.291 55.060 -1.769 RESID 64 (D): CB 42.484 42.484 41.740 0.744 RESID 64 (D): H 8.596 8.596 8.763 -0.167 RESID 65 (T): N 116.756 116.756 112.690 4.066 RESID 65 (T): C 175.975 175.975 175.927 0.048 RESID 65 (T): CA 61.608 61.608 60.820 0.788 RESID 65 (T): CB 68.856 68.856 70.196 -1.340 RESID 65 (T): H 8.581 8.581 7.820 0.761 RESID 66 (S): N 119.276 119.276 118.010 1.266 RESID 66 (S): CA 59.728 59.728 60.868 -1.140 RESID 66 (S): CB 63.514 63.514 63.187 0.327 RESID 66 (S): H 8.492 8.492 8.611 -0.119 RESID 67 (S): C 175.122 175.122 174.541 0.581 RESID 67 (S): CA 58.554 58.554 58.765 -0.211 RESID 68 (G): N 110.266 110.266 110.164 0.102 RESID 68 (G): C 173.832 173.832 173.443 0.389 RESID 68 (G): CA 45.207 45.207 44.553 0.653 RESID 68 (G): H 8.184 8.184 7.535 0.649 RESID 69 (N): N 118.584 118.584 122.514 -3.930 RESID 69 (N): C 174.239 174.239 175.384 -1.145 RESID 69 (N): CA 52.730 52.730 52.476 0.254 RESID 69 (N): CB 38.938 38.938 38.744 0.194 RESID 69 (N): H 7.972 7.972 8.605 -0.633 RESID 73 (Q): C 173.610 173.610 173.875 -0.265 RESID 73 (Q): CA 53.449 53.449 54.969 -1.520 RESID 74 (Q): N 123.659 123.659 119.648 4.011 RESID 74 (Q): C 173.276 173.276 175.407 -2.131 RESID 74 (Q): CA 53.544 53.544 54.133 -0.589 RESID 74 (Q): CB 34.344 34.344 32.713 1.631 RESID 74 (Q): H 8.697 8.697 8.071 0.626 RESID 75 (N): N 118.720 118.720 118.542 0.178 RESID 75 (N): C 173.733 173.733 173.831 -0.098 RESID 75 (N): CA 50.269 50.269 53.389 -3.120 RESID 75 (N): CB 40.070 40.070 42.355 -2.285 RESID 75 (N): H 8.295 8.295 8.256 0.039 RESID 76 (L): N 124.353 124.353 124.153 0.200 RESID 76 (L): C 174.267 174.267 174.863 -0.596 RESID 76 (L): CA 53.916 53.916 55.210 -1.294 RESID 76 (L): CB 44.633 44.633 43.996 0.637 RESID 76 (L): H 8.847 8.847 8.250 0.597 RESID 77 (L): N 124.437 124.437 121.765 2.672 RESID 77 (L): C 175.188 175.188 175.410 -0.222 RESID 77 (L): CA 52.934 52.934 54.573 -1.639 RESID 77 (L): CB 45.115 45.115 46.237 -1.122 RESID 77 (L): H 9.222 9.222 8.022 1.200 RESID 78 (G): N 107.288 107.288 108.372 -1.084 RESID 78 (G): C 171.733 171.733 173.701 -1.968 RESID 78 (G): CA 44.160 44.160 43.997 0.163 RESID 78 (G): H 9.132 9.132 9.018 0.114 RESID 79 (S): N 117.437 117.437 121.815 -4.378 RESID 79 (S): C 171.279 171.279 172.749 -1.470 RESID 79 (S): CA 57.272 57.272 57.081 0.190 RESID 79 (S): CB 65.596 65.596 64.942 0.654 RESID 79 (S): H 8.210 8.210 8.207 0.003 RESID 80 (Y): N 122.901 122.901 125.951 -3.050 RESID 80 (Y): C 173.757 173.757 173.780 -0.023 RESID 80 (Y): CA 56.243 56.243 56.448 -0.205 RESID 80 (Y): CB 42.570 42.570 40.986 1.584 RESID 80 (Y): H 8.092 8.092 8.529 -0.437 RESID 81 (D): N 122.808 122.808 126.628 -3.820 RESID 81 (D): C 173.607 173.607 173.554 0.053 RESID 81 (D): CA 52.665 52.665 52.803 -0.138 RESID 81 (D): CB 45.787 45.787 45.954 -0.167 RESID 81 (D): H 8.268 8.268 8.758 -0.490 RESID 82 (A): N 121.201 121.201 122.318 -1.117 RESID 82 (A): C 177.094 177.094 176.443 0.651 RESID 82 (A): CA 49.745 49.745 50.613 -0.868 RESID 82 (A): CB 21.511 21.511 20.576 0.935 RESID 82 (A): H 8.931 8.931 7.969 0.962 RESID 83 (F): N 116.305 116.305 122.475 -6.170 RESID 83 (F): C 176.299 176.299 174.229 2.070 RESID 83 (F): CA 52.664 52.664 56.063 -3.399 RESID 83 (F): CB 42.121 42.121 40.944 1.177 RESID 83 (F): H 7.404 7.404 8.251 -0.847 RESID 84 (L): N 122.208 122.208 121.211 0.997 RESID 84 (L): C 173.599 173.599 174.321 -0.722 RESID 84 (L): CA 51.874 51.874 53.169 -1.295 RESID 84 (L): CB 45.366 45.366 46.083 -0.717 RESID 84 (L): H 9.049 9.049 8.436 0.613 RESID 85 (P): C 175.877 175.877 176.274 -0.397 RESID 85 (P): CA 63.041 63.041 63.746 -0.705 RESID 85 (P): CB 31.486 31.486 31.640 -0.154 RESID 86 (I): N 119.588 119.588 126.049 -6.461 RESID 86 (I): C 175.749 175.749 175.462 0.287 RESID 86 (I): CA 59.267 59.267 61.037 -1.770 RESID 86 (I): CB 39.835 39.835 40.362 -0.527 RESID 86 (I): H 8.205 8.205 8.041 0.164 RESID 87 (G): N 112.396 112.396 116.790 -4.394 RESID 87 (G): C 174.218 174.218 173.203 1.015 RESID 87 (G): CA 45.692 45.692 45.407 0.285 RESID 87 (G): H 8.364 8.364 8.211 0.153 RESID 88 (D): N 122.109 122.109 122.593 -0.484 RESID 88 (D): C 175.839 175.839 176.092 -0.253 RESID 88 (D): CA 53.535 53.535 53.824 -0.289 RESID 88 (D): CB 41.132 41.132 41.183 -0.051 RESID 88 (D): H 8.249 8.249 8.175 0.074 RESID 89 (N): N 116.308 116.308 116.632 -0.324 RESID 89 (N): C 175.100 175.100 174.181 0.919 RESID 89 (N): CA 53.922 53.922 54.411 -0.489 RESID 89 (N): CB 38.183 38.183 37.962 0.221 RESID 89 (N): H 8.449 8.449 8.788 -0.339 RESID 90 (N): N 115.987 115.987 114.557 1.430 RESID 90 (N): C 173.909 173.909 174.881 -0.972 RESID 90 (N): CA 54.386 54.386 53.658 0.728 RESID 90 (N): CB 37.657 37.657 40.303 -2.646 RESID 90 (N): H 8.477 8.477 8.135 0.342 RESID 91 (T): N 116.991 116.991 114.441 2.550 RESID 91 (T): C 173.763 173.763 173.684 0.079 RESID 91 (T): CA 62.170 62.170 62.454 -0.284 RESID 91 (T): CB 68.706 68.706 69.551 -0.845 RESID 91 (T): H 7.600 7.600 7.777 -0.177 RESID 92 (K): N 124.349 124.349 124.316 0.033 RESID 92 (K): C 175.815 175.815 176.401 -0.586 RESID 92 (K): CA 54.406 54.406 55.234 -0.828 RESID 92 (K): CB 34.498 34.498 33.646 0.852 RESID 92 (K): H 9.249 9.249 8.637 0.612 RESID 93 (L): N 123.462 123.462 128.532 -5.070 RESID 93 (L): C 176.260 176.260 175.773 0.487 RESID 93 (L): CA 53.829 53.829 55.030 -1.201 RESID 93 (L): CB 43.614 43.614 40.998 2.616 RESID 93 (L): H 8.650 8.650 8.250 0.400 RESID 94 (F): N 119.497 119.497 122.266 -2.769 RESID 94 (F): C 173.154 173.154 174.918 -1.764 RESID 94 (F): CA 55.136 55.136 54.610 0.526 RESID 94 (F): CB 44.093 44.093 42.169 1.924 RESID 94 (F): H 8.485 8.485 7.519 0.966 RESID 95 (G): N 105.945 105.945 106.877 -0.932 RESID 95 (G): C 171.815 171.815 172.686 -0.871 RESID 95 (G): CA 44.382 44.382 45.539 -1.157 RESID 95 (G): H 8.256 8.256 8.131 0.125 RESID 96 (G): N 110.432 110.432 110.547 -0.115 RESID 96 (G): C 171.826 171.826 172.104 -0.278 RESID 96 (G): CA 46.886 46.886 45.812 1.075 RESID 96 (G): H 9.005 9.005 8.652 0.353 RESID 97 (A): N 117.509 117.509 121.467 -3.958 RESID 97 (A): C 176.928 176.928 175.416 1.512 RESID 97 (A): CA 49.401 49.401 50.474 -1.073 RESID 97 (A): CB 23.425 23.425 22.374 1.051 RESID 97 (A): H 8.039 8.039 8.096 -0.057 RESID 98 (T): N 118.891 118.891 113.370 5.521 RESID 98 (T): C 172.492 172.492 173.258 -0.766 RESID 98 (T): CA 61.730 61.730 61.708 0.022 RESID 98 (T): CB 73.046 73.046 71.882 1.165 RESID 98 (T): H 8.379 8.379 8.074 0.305 RESID 99 (L): N 124.958 124.958 122.477 2.481 RESID 99 (L): C 175.753 175.753 175.131 0.622 RESID 99 (L): CA 53.474 53.474 55.061 -1.587 RESID 99 (L): CB 47.243 47.243 46.600 0.643 RESID 99 (L): H 8.880 8.880 8.202 0.678 RESID 100 (G): N 106.645 106.645 110.197 -3.552 RESID 100 (G): C 169.886 169.886 171.919 -2.033 RESID 100 (G): CA 46.631 46.631 45.417 1.214 RESID 100 (G): H 8.635 8.635 8.286 0.349 RESID 101 (L): N 121.823 121.823 118.295 3.528 RESID 101 (L): C 174.876 174.876 174.860 0.016 RESID 101 (L): CA 53.071 53.071 55.293 -2.222 RESID 101 (L): CB 46.646 46.646 47.001 -0.355 RESID 101 (L): H 9.088 9.088 8.773 0.315 RESID 102 (V): N 118.857 118.857 122.640 -3.783 RESID 102 (V): C 174.015 174.015 174.567 -0.552 RESID 102 (V): CA 59.666 59.666 60.208 -0.542 RESID 102 (V): CB 35.406 35.406 34.493 0.913 RESID 102 (V): H 8.291 8.291 8.376 -0.085 RESID 103 (K): N 126.552 126.552 129.500 -2.948 RESID 103 (K): C 174.712 174.712 175.583 -0.871 RESID 103 (K): CA 54.433 54.433 55.506 -1.073 RESID 103 (K): CB 35.733 35.733 33.082 2.651 RESID 103 (K): H 9.141 9.141 8.006 1.135 RESID 104 (L): N 129.605 129.605 127.840 1.765 RESID 104 (L): C 175.344 175.344 175.390 -0.046 RESID 104 (L): CA 53.492 53.492 54.345 -0.853 RESID 104 (L): CB 45.004 45.004 44.833 0.171 RESID 104 (L): H 8.921 8.921 7.990 0.931 RESID 105 (E): C 174.715 174.715 175.589 -0.874 RESID 105 (E): CA 54.626 54.626 55.050 -0.424 RESID 105 (E): CB 33.055 33.055 31.897 1.158 RESID 106 (Q): N 121.991 121.991 119.912 2.079 RESID 106 (Q): C 175.002 175.002 175.055 -0.053 RESID 106 (Q): CA 54.679 54.679 55.419 -0.740 RESID 106 (Q): CB 30.252 30.252 31.254 -1.002 RESID 106 (Q): H 8.532 8.532 8.465 0.067 RESID 107 (D): N 123.884 123.884 121.096 2.788 RESID 107 (D): C 176.352 176.352 176.484 -0.132 RESID 107 (D): CA 54.108 54.108 53.805 0.303 RESID 107 (D): CB 41.448 41.448 41.507 -0.058 RESID 107 (D): H 8.414 8.414 8.529 -0.115 RESID 108 (G): N 110.294 110.294 106.084 4.210 RESID 108 (G): C 174.111 174.111 174.057 0.054 RESID 108 (G): CA 44.992 44.992 45.065 -0.073 RESID 108 (G): H 8.226 8.226 8.556 -0.330 RESID 109 (K): N 121.045 121.045 119.660 1.385 RESID 109 (K): C 176.988 176.988 177.708 -0.720 RESID 109 (K): CA 56.243 56.243 56.200 0.043 RESID 109 (K): CB 31.957 31.957 33.376 -1.419 RESID 109 (K): H 8.130 8.130 8.053 0.077 RESID 110 (G): N 109.975 109.975 109.987 -0.012 RESID 110 (G): C 173.856 173.856 174.407 -0.551 RESID 110 (G): CA 44.969 44.969 44.662 0.307 RESID 110 (G): H 8.313 8.313 7.698 0.615 RESID 111 (F): N 119.873 119.873 118.799 1.074 RESID 111 (F): C 175.195 175.195 175.121 0.074 RESID 111 (F): CA 57.334 57.334 56.930 0.404 RESID 111 (F): CB 39.311 39.311 39.941 -0.630 RESID 111 (F): H 7.848 7.848 7.281 0.567 RESID 112 (K): N 122.900 122.900 123.550 -0.650 RESID 112 (K): C 175.898 175.898 175.402 0.496 RESID 112 (K): CA 55.928 55.928 56.304 -0.376 RESID 112 (K): CB 32.741 32.741 33.572 -0.831 RESID 112 (K): H 8.073 8.073 8.438 -0.365 RESID 113 (R): N 123.302 123.302 124.284 -0.982 RESID 113 (R): C 175.762 175.762 175.619 0.143 RESID 113 (R): CA 55.877 55.877 56.747 -0.870 RESID 113 (R): CB 30.678 30.678 31.081 -0.403 RESID 113 (R): H 8.277 8.277 8.850 -0.573 RESID 114 (D): N 122.193 122.193 120.351 1.842 RESID 114 (D): C 175.875 175.875 174.793 1.082 RESID 114 (D): CA 54.219 54.219 54.174 0.045 RESID 114 (D): CB 41.279 41.279 42.214 -0.935 RESID 114 (D): H 8.300 8.300 8.352 -0.052 RESID 115 (S): N 114.844 114.844 118.903 -4.059 RESID 115 (S): C 173.567 173.567 173.252 0.315 RESID 115 (S): CA 57.538 57.538 57.732 -0.194 RESID 115 (S): CB 64.306 64.306 64.639 -0.334 RESID 115 (S): H 8.071 8.071 8.595 -0.524 RESID 116 (D): N 122.371 122.371 122.351 0.020 RESID 116 (D): C 175.096 175.096 174.367 0.729 RESID 116 (D): CA 53.960 53.960 54.797 -0.837 RESID 116 (D): CB 42.394 42.394 42.450 -0.056 RESID 116 (D): H 8.400 8.400 8.534 -0.134 RESID 117 (V): N 120.462 120.462 112.370 8.092 RESID 117 (V): C 175.349 175.349 174.572 0.777 RESID 117 (V): CA 60.785 60.785 60.127 0.658 RESID 117 (V): CB 33.507 33.507 35.284 -1.777 RESID 117 (V): H 8.014 8.014 7.816 0.198 RESID 118 (G): N 112.807 112.807 107.290 5.517 RESID 118 (G): C 172.079 172.079 172.406 -0.327 RESID 118 (G): CA 43.255 43.255 44.358 -1.103 RESID 118 (G): H 8.871 8.871 7.943 0.928 RESID 119 (Y): N 117.704 117.704 119.216 -1.512 RESID 119 (Y): C 175.024 175.024 174.738 0.286 RESID 119 (Y): CA 55.968 55.968 58.103 -2.135 RESID 119 (Y): CB 41.089 41.089 40.325 0.764 RESID 119 (Y): H 8.406 8.406 7.805 0.601 RESID 120 (A): N 122.050 122.050 126.097 -4.047 RESID 120 (A): C 175.218 175.218 175.738 -0.520 RESID 120 (A): CA 49.661 49.661 49.630 0.031 RESID 120 (A): CB 23.187 23.187 22.041 1.146 RESID 120 (A): H 8.605 8.605 8.125 0.480 RESID 121 (A): N 119.839 119.839 124.329 -4.490 RESID 121 (A): C 175.881 175.881 175.762 0.119 RESID 121 (A): CA 50.340 50.340 52.296 -1.956 RESID 121 (A): CB 22.465 22.465 21.721 0.744 RESID 121 (A): H 8.476 8.476 7.972 0.504 RESID 122 (G): N 107.807 107.807 108.068 -0.261 RESID 122 (G): C 171.191 171.191 171.959 -0.768 RESID 122 (G): CA 46.065 46.065 45.524 0.541 RESID 122 (G): H 8.931 8.931 8.180 0.751 RESID 123 (L): N 118.400 118.400 119.876 -1.476 RESID 123 (L): C 174.684 174.684 174.744 -0.060 RESID 123 (L): CA 53.227 53.227 54.509 -1.282 RESID 123 (L): CB 48.385 48.385 47.301 1.084 RESID 123 (L): H 8.351 8.351 7.953 0.398 RESID 124 (Q): N 113.455 113.455 116.904 -3.449 RESID 124 (Q): C 173.895 173.895 174.032 -0.137 RESID 124 (Q): CA 54.004 54.004 54.444 -0.440 RESID 124 (Q): CB 28.135 28.135 33.959 -5.824 RESID 124 (Q): H 8.159 8.159 8.207 -0.048 RESID 125 (A): N 118.711 118.711 120.651 -1.940 RESID 125 (A): C 174.962 174.962 174.175 0.787 RESID 125 (A): CA 50.796 50.796 52.112 -1.316 RESID 125 (A): CB 22.006 22.006 21.115 0.891 RESID 125 (A): H 8.638 8.638 8.495 0.143 RESID 126 (G): N 103.783 103.783 106.653 -2.870 RESID 126 (G): C 170.390 170.390 171.250 -0.860 RESID 126 (G): CA 46.410 46.410 45.148 1.262 RESID 126 (G): H 7.103 7.103 6.605 0.498 RESID 127 (I): N 118.306 118.306 115.129 3.177 RESID 127 (I): C 172.353 172.353 174.016 -1.663 RESID 127 (I): CA 58.593 58.593 60.423 -1.830 RESID 127 (I): CB 42.164 42.164 40.964 1.200 RESID 127 (I): H 8.564 8.564 8.166 0.398 RESID 128 (L): N 129.339 129.339 127.922 1.417 RESID 128 (L): C 173.613 173.613 176.087 -2.474 RESID 128 (L): CA 53.528 53.528 54.069 -0.541 RESID 128 (L): CB 46.804 46.804 43.379 3.425 RESID 128 (L): H 9.236 9.236 8.143 1.093 RESID 129 (Q): N 126.801 126.801 125.012 1.789 RESID 129 (Q): C 175.093 175.093 175.497 -0.404 RESID 129 (Q): CA 53.194 53.194 54.371 -1.177 RESID 129 (Q): CB 30.947 30.947 30.302 0.645 RESID 129 (Q): H 9.352 9.352 8.881 0.471 RESID 130 (E): N 126.822 126.822 124.665 2.157 RESID 130 (E): C 176.651 176.651 175.337 1.314 RESID 130 (E): CA 56.181 56.181 56.321 -0.140 RESID 130 (E): CB 27.761 27.761 30.471 -2.711 RESID 130 (E): H 8.518 8.518 8.380 0.138 RESID 131 (L): N 126.031 126.031 123.813 2.218 RESID 131 (L): C 176.044 176.044 176.720 -0.676 RESID 131 (L): CA 55.175 55.175 54.705 0.470 RESID 131 (L): CB 43.855 43.855 43.272 0.583 RESID 131 (L): H 8.708 8.708 8.371 0.337 RESID 132 (S): N 113.049 113.049 112.709 0.340 RESID 132 (S): C 174.092 174.092 173.065 1.027 RESID 132 (S): CA 55.993 55.993 57.932 -1.939 RESID 132 (S): CB 64.945 64.945 64.502 0.443 RESID 132 (S): H 8.282 8.282 7.424 0.858 RESID 133 (K): C 176.346 176.346 175.486 0.860 RESID 133 (K): CA 58.497 58.497 55.986 2.510 RESID 133 (K): CB 31.009 31.009 31.508 -0.498 RESID 134 (N): N 110.795 110.795 115.750 -4.955 RESID 134 (N): C 173.897 173.897 173.248 0.649 RESID 134 (N): CA 53.578 53.578 53.580 -0.002 RESID 134 (N): CB 40.830 40.830 41.480 -0.650 RESID 134 (N): H 7.761 7.761 7.690 0.071 RESID 135 (A): N 122.181 122.181 121.063 1.118 RESID 135 (A): C 176.250 176.250 175.617 0.633 RESID 135 (A): CA 51.157 51.157 50.558 0.599 RESID 135 (A): CB 22.133 22.133 21.832 0.301 RESID 135 (A): H 7.562 7.562 7.633 -0.071 RESID 136 (S): N 114.617 114.617 112.125 2.492 RESID 136 (S): C 172.507 172.507 172.794 -0.287 RESID 136 (S): CA 56.164 56.164 57.456 -1.292 RESID 136 (S): CB 66.255 66.255 66.520 -0.265 RESID 136 (S): H 8.717 8.717 8.369 0.348 RESID 137 (I): N 114.495 114.495 115.492 -0.997 RESID 137 (I): C 173.136 173.136 173.154 -0.018 RESID 137 (I): CA 58.420 58.420 60.290 -1.870 RESID 137 (I): CB 42.700 42.700 42.165 0.535 RESID 137 (I): H 8.592 8.592 8.517 0.075 RESID 138 (E): N 122.016 122.016 119.911 2.105 RESID 138 (E): C 173.792 173.792 175.529 -1.737 RESID 138 (E): CA 53.537 53.537 53.975 -0.438 RESID 138 (E): CB 35.118 35.118 33.277 1.841 RESID 138 (E): H 8.902 8.902 8.206 0.696 RESID 139 (G): N 107.847 107.847 106.527 1.320 RESID 139 (G): C 171.817 171.817 172.762 -0.945 RESID 139 (G): CA 44.070 44.070 45.200 -1.130 RESID 139 (G): H 8.485 8.485 8.038 0.447 RESID 140 (G): N 108.290 108.290 109.439 -1.149 RESID 140 (G): C 169.172 169.172 172.363 -3.191 RESID 140 (G): CA 45.714 45.714 46.279 -0.565 RESID 140 (G): H 7.841 7.841 8.756 -0.915 RESID 141 (Y): N 119.674 119.674 117.204 2.470 RESID 141 (Y): C 173.643 173.643 173.335 0.308 RESID 141 (Y): CA 55.179 55.179 54.959 0.220 RESID 141 (Y): CB 43.144 43.144 42.162 0.982 RESID 141 (Y): H 8.726 8.726 8.726 0.000 RESID 142 (R): N 125.021 125.021 120.446 4.575 RESID 142 (R): C 173.533 173.533 173.448 0.085 RESID 142 (R): CA 53.813 53.813 55.271 -1.458 RESID 142 (R): CB 33.239 33.239 34.204 -0.965 RESID 142 (R): H 8.502 8.502 7.972 0.530 RESID 143 (Y): N 128.805 128.805 121.943 6.862 RESID 143 (Y): C 173.475 173.475 174.558 -1.083 RESID 143 (Y): CA 56.428 56.428 55.376 1.052 RESID 143 (Y): CB 41.642 41.642 40.340 1.302 RESID 143 (Y): H 8.978 8.978 8.939 0.039 RESID 144 (L): N 125.513 125.513 119.688 5.825 RESID 144 (L): C 175.370 175.370 175.014 0.356 RESID 144 (L): CA 52.893 52.893 54.873 -1.980 RESID 144 (L): CB 45.924 45.924 46.549 -0.625 RESID 144 (L): H 8.117 8.117 8.942 -0.825 RESID 145 (R): N 122.193 122.193 120.752 1.441 RESID 145 (R): C 175.452 175.452 175.348 0.104 RESID 145 (R): CA 54.077 54.077 54.059 0.018 RESID 145 (R): CB 31.377 31.377 33.628 -2.251 RESID 145 (R): H 8.810 8.810 8.430 0.380 RESID 146 (T): C 172.708 172.708 174.316 -1.608 RESID 146 (T): CA 59.117 59.117 60.033 -0.916 RESID 146 (T): CB 70.345 70.345 69.976 0.369 RESID 147 (N): N 120.236 120.236 118.786 1.450 RESID 147 (N): C 175.341 175.341 175.990 -0.649 RESID 147 (N): CA 51.880 51.880 53.803 -1.923 RESID 147 (N): CB 38.462 38.462 38.529 -0.067 RESID 147 (N): H 8.259 8.259 8.553 -0.294 RESID 148 (A): N 124.724 124.724 127.892 -3.168 RESID 148 (A): C 176.378 176.378 177.303 -0.925 RESID 148 (A): CA 52.179 52.179 52.680 -0.501 RESID 148 (A): CB 18.626 18.626 19.780 -1.154 RESID 148 (A): H 8.256 8.256 8.616 -0.360 RESID 149 (S): N 115.670 115.670 112.877 2.793 RESID 149 (S): C 174.123 174.123 172.776 1.347 RESID 149 (S): CA 57.281 57.281 58.089 -0.808 RESID 149 (S): CB 64.685 64.685 64.915 -0.230 RESID 149 (S): H 8.372 8.372 8.460 -0.088 RESID 150 (T): N 115.292 115.292 114.617 0.675 RESID 150 (T): C 173.858 173.858 173.946 -0.088 RESID 150 (T): CA 61.189 61.189 61.887 -0.698 RESID 150 (T): CB 69.105 69.105 71.091 -1.986 RESID 150 (T): H 8.228 8.228 8.326 -0.098 RESID 151 (E): N 123.244 123.244 125.488 -2.244 RESID 151 (E): C 176.121 176.121 175.330 0.791 RESID 151 (E): CA 56.002 56.002 56.818 -0.816 RESID 151 (E): CB 29.931 29.931 28.630 1.301 RESID 151 (E): H 8.186 8.186 8.816 -0.630 RESID 152 (M): N 121.600 121.600 121.614 -0.014 RESID 152 (M): C 175.810 175.810 176.686 -0.876 RESID 152 (M): CA 55.254 55.254 55.952 -0.698 RESID 152 (M): CB 33.247 33.247 34.180 -0.933 RESID 152 (M): H 8.248 8.248 8.374 -0.126 RESID 153 (T): N 117.486 117.486 115.167 2.319 RESID 153 (T): C 172.907 172.907 173.418 -0.511 RESID 153 (T): CA 59.365 59.365 59.568 -0.203 RESID 153 (T): CB 69.366 69.366 69.404 -0.039 RESID 153 (T): H 8.113 8.113 8.144 -0.031 RESID 156 (G): C 174.620 174.620 174.205 0.415 RESID 156 (G): CA 45.280 45.280 44.672 0.607 RESID 157 (G): N 109.059 109.059 109.042 0.017 RESID 157 (G): C 173.801 173.801 173.841 -0.040 RESID 157 (G): CA 44.929 44.929 44.997 -0.068 RESID 157 (G): H 8.175 8.175 8.380 -0.205 RESID 158 (N): N 118.630 118.630 119.212 -0.582 RESID 158 (N): C 175.025 175.025 174.307 0.718 RESID 158 (N): CA 52.791 52.791 53.251 -0.459 RESID 158 (N): CB 38.532 38.532 39.373 -0.841 RESID 158 (N): H 8.114 8.114 8.018 0.096 RESID 159 (K): N 121.755 121.755 120.656 1.099 RESID 159 (K): C 176.361 176.361 175.649 0.712 RESID 159 (K): CA 56.472 56.472 56.417 0.055 RESID 159 (K): CB 32.403 32.403 33.738 -1.335 RESID 159 (K): H 8.169 8.169 7.680 0.489 RESID 160 (L): N 123.084 123.084 121.748 1.336 RESID 160 (L): C 177.408 177.408 175.111 2.297 RESID 160 (L): CA 55.162 55.162 55.093 0.069 RESID 160 (L): CB 42.690 42.690 41.528 1.162 RESID 160 (L): H 8.173 8.173 8.680 -0.507 RESID 161 (G): N 109.180 109.180 103.419 5.761 RESID 161 (G): C 173.574 173.574 173.489 0.085 RESID 161 (G): CA 44.877 44.877 44.261 0.616 RESID 161 (G): H 8.117 8.117 7.719 0.398 RESID 162 (S): N 115.719 115.719 115.766 -0.047 RESID 162 (S): C 173.715 173.715 174.687 -0.972 RESID 162 (S): CA 57.965 57.965 58.178 -0.214 RESID 162 (S): CB 63.856 63.856 64.105 -0.249 RESID 162 (S): H 8.064 8.064 8.352 -0.288 RESID 163 (L): N 123.433 123.433 120.971 2.462 RESID 163 (L): C 175.609 175.609 176.853 -1.244 RESID 163 (L): CA 54.385 54.385 55.208 -0.823 RESID 163 (L): CB 43.046 43.046 41.877 1.169 RESID 163 (L): H 8.282 8.282 8.123 0.159 RESID 164 (D): N 122.223 122.223 120.420 1.803 RESID 164 (D): C 175.122 175.122 174.842 0.280 RESID 164 (D): CA 53.400 53.400 54.731 -1.331 RESID 164 (D): CB 41.200 41.200 41.020 0.180 RESID 164 (D): H 8.356 8.356 8.401 -0.045 RESID 167 (S): C 172.472 172.472 174.493 -2.021 RESID 167 (S): CA 56.760 56.760 58.246 -1.486 RESID 168 (S): N 115.939 115.939 119.893 -3.954 RESID 168 (S): C 173.318 173.318 172.852 0.466 RESID 168 (S): CA 56.763 56.763 57.068 -0.305 RESID 168 (S): CB 65.286 65.286 65.085 0.201 RESID 168 (S): H 8.678 8.678 8.652 0.026 RESID 169 (S): C 172.500 172.500 173.415 -0.915 RESID 169 (S): CA 56.569 56.569 57.821 -1.252 RESID 169 (S): CB 65.738 65.738 63.822 1.916 RESID 170 (Q): N 122.951 122.951 122.478 0.473 RESID 170 (Q): C 174.697 174.697 174.948 -0.251 RESID 170 (Q): CA 54.038 54.038 55.429 -1.391 RESID 170 (Q): CB 32.383 32.383 32.908 -0.525 RESID 170 (Q): H 8.745 8.745 8.643 0.102 RESID 171 (F): N 125.628 125.628 121.114 4.514 RESID 171 (F): C 174.628 174.628 174.738 -0.110 RESID 171 (F): CA 56.200 56.200 57.192 -0.992 RESID 171 (F): CB 41.552 41.552 43.008 -1.456 RESID 171 (F): H 7.771 7.771 8.437 -0.666 RESID 172 (Y): N 121.558 121.558 119.089 2.469 RESID 172 (Y): C 171.727 171.727 174.429 -2.702 RESID 172 (Y): CA 56.046 56.046 56.907 -0.861 RESID 172 (Y): CB 42.439 42.439 42.093 0.346 RESID 172 (Y): H 8.696 8.696 9.131 -0.435 RESID 173 (L): N 119.230 119.230 128.097 -8.867 RESID 173 (L): C 176.352 176.352 174.784 1.568 RESID 173 (L): CA 52.743 52.743 55.167 -2.424 RESID 173 (L): CB 46.537 46.537 46.448 0.089 RESID 173 (L): H 8.971 8.971 8.728 0.243 RESID 174 (G): N 107.248 107.248 111.076 -3.828 RESID 174 (G): C 170.680 170.680 172.042 -1.362 RESID 174 (G): CA 44.920 44.920 46.066 -1.147 RESID 174 (G): H 9.085 9.085 8.791 0.294 RESID 175 (A): N 121.461 121.461 121.106 0.355 RESID 175 (A): C 174.546 174.546 174.901 -0.355 RESID 175 (A): CA 50.312 50.312 49.891 0.421 RESID 175 (A): CB 21.643 21.643 22.378 -0.735 RESID 175 (A): H 8.575 8.575 8.118 0.457 RESID 176 (N): N 117.370 117.370 116.798 0.572 RESID 176 (N): C 173.370 173.370 172.954 0.416 RESID 176 (N): CA 51.599 51.599 53.416 -1.817 RESID 176 (N): CB 41.957 41.957 41.884 0.073 RESID 176 (N): H 8.762 8.762 8.210 0.552 RESID 177 (Y): N 122.724 122.724 128.164 -5.440 RESID 177 (Y): C 173.924 173.924 174.356 -0.432 RESID 177 (Y): CA 56.438 56.438 56.456 -0.018 RESID 177 (Y): CB 42.401 42.401 41.549 0.852 RESID 177 (Y): H 9.570 9.570 9.400 0.170 RESID 178 (K): N 127.067 127.067 127.191 -0.124 RESID 178 (K): C 174.336 174.336 174.902 -0.566 RESID 178 (K): CA 54.243 54.243 55.948 -1.705 RESID 178 (K): CB 33.951 33.951 33.922 0.029 RESID 178 (K): H 8.284 8.284 8.081 0.203 N HA C CA CB H RESID 4 (N): 4.263 ----- 0.526 -0.209 -2.483 0.046 RESID 5 (F): -1.431 ----- -0.443 -0.024 0.014 -0.292 RESID 6 (V): 2.551 ----- 0.124 -1.749 0.707 -0.332 RESID 7 (G): -0.963 ----- -0.738 1.359 ----- -0.110 RESID 8 (L): -0.004 ----- 0.014 -1.220 0.551 0.593 RESID 9 (T): -0.409 ----- -0.104 -1.725 -1.034 0.530 RESID 10 (W): -3.296 ----- 0.311 -0.745 -1.807 0.388 RESID 11 (G): -0.963 ----- -0.448 1.139 ----- -0.357 RESID 12 (E): -5.653 ----- -0.148 -2.342 0.183 -0.734 RESID 13 (T): 0.112 ----- 0.277 -1.001 -0.201 0.548 RESID 14 (S): 0.703 ----- -0.458 -0.575 0.186 0.542 RESID 15 (N): 1.282 ----- -0.335 -2.817 0.877 0.032 RESID 16 (N): 0.819 ----- 1.573 -0.910 0.889 0.235 RESID 21 (K): ----- ----- 1.717 1.452 ----- ----- RESID 22 (S): -0.746 ----- 0.060 0.619 0.008 -0.392 RESID 23 (L): -3.321 ----- 0.329 0.618 -0.420 -0.477 RESID 24 (N): -2.726 ----- -0.666 -0.399 -1.234 -0.455 RESID 25 (R): -1.745 ----- -0.282 0.556 0.931 -0.460 RESID 26 (N): -1.805 ----- 0.636 -0.260 -1.163 0.140 RESID 27 (L): -0.128 ----- 1.024 0.508 -0.167 -0.588 RESID 28 (N): -3.723 ----- -0.898 -1.394 -1.175 -0.744 RESID 29 (S): 4.267 ----- 0.171 -2.334 0.449 -0.367 RESID 30 (P): ----- ----- 0.842 0.083 -0.599 ----- RESID 31 (N): 3.875 ----- 0.610 -0.495 -1.578 -0.069 RESID 32 (L): -2.603 ----- 0.801 -0.413 1.173 -0.772 RESID 33 (D): -0.358 ----- -1.029 -0.510 -0.617 -0.190 RESID 34 (K): 0.880 ----- -1.210 -1.614 -1.654 -0.233 RESID 35 (V): 2.572 ----- -0.153 -1.274 2.424 -0.261 RESID 36 (I): -1.294 ----- -1.533 -2.915 0.006 -0.453 RESID 37 (D): 6.130 ----- -1.038 -0.894 -0.174 -0.256 RESID 38 (N): 2.718 ----- 1.266 -0.407 -1.168 -0.019 RESID 39 (T): -0.907 ----- 2.795 -0.311 0.006 0.155 RESID 40 (G): 1.471 ----- 0.548 0.449 ----- 0.337 RESID 41 (T): 8.189 ----- 0.164 0.764 -0.086 -0.159 RESID 42 (W): 8.253 ----- 0.736 -0.290 0.962 0.094 RESID 43 (G): 2.952 ----- 0.508 -1.517 ----- 0.191 RESID 44 (I): -2.043 ----- -0.141 -0.097 0.056 0.942 RESID 45 (R): -1.805 ----- 0.486 -0.742 -0.617 -0.521 RESID 46 (A): -2.888 ----- 0.728 -1.654 0.488 0.347 RESID 47 (G): -2.133 ----- 0.051 0.016 ----- -0.581 RESID 48 (Q): -0.766 ----- -1.148 -0.509 -0.252 0.650 RESID 49 (Q): 1.140 ----- -1.503 -0.685 0.081 -0.034 RESID 50 (F): -0.573 ----- 1.112 -0.568 -3.489 -0.575 RESID 51 (E): -0.024 ----- 2.063 1.897 -0.194 0.943 RESID 52 (Q): -7.118 ----- 1.143 0.789 -0.388 0.345 RESID 53 (G): 3.501 ----- -2.672 0.459 ----- -1.014 RESID 54 (R): -9.840 ----- -1.723 -0.613 -2.826 -0.708 RESID 55 (Y): -12.117 ----- 1.053 -0.060 -1.363 -1.169 RESID 56 (Y): -2.403 ----- 1.035 -0.913 -1.131 0.820 RESID 57 (A): -1.173 ----- -0.837 -1.022 0.564 0.922 RESID 58 (T): -0.607 ----- -0.444 1.715 1.456 0.343 RESID 59 (Y): 0.297 ----- -0.714 -1.275 2.219 0.668 RESID 60 (E): 2.571 ----- -1.211 -1.110 -0.247 -0.401 RESID 61 (N): 2.483 ----- -0.450 0.000 ----- 0.487 RESID 62 (I): ----- ----- -0.064 -0.070 1.074 ----- RESID 63 (S): 2.175 ----- -0.213 -0.794 -2.234 -0.193 RESID 64 (D): 2.364 ----- 1.074 -1.769 0.744 -0.167 RESID 65 (T): 4.066 ----- 0.048 0.788 -1.340 0.761 RESID 66 (S): 1.266 ----- ----- -1.140 0.327 -0.119 RESID 67 (S): ----- ----- 0.581 -0.211 ----- ----- RESID 68 (G): 0.102 ----- 0.389 0.653 ----- 0.649 RESID 69 (N): -3.930 ----- -1.145 0.254 0.194 -0.633 RESID 73 (Q): ----- ----- -0.265 -1.520 ----- ----- RESID 74 (Q): 4.011 ----- -2.131 -0.589 1.631 0.626 RESID 75 (N): 0.178 ----- -0.098 -3.120 -2.285 0.039 RESID 76 (L): 0.200 ----- -0.596 -1.294 0.637 0.597 RESID 77 (L): 2.672 ----- -0.222 -1.639 -1.122 1.200 RESID 78 (G): -1.084 ----- -1.968 0.163 ----- 0.114 RESID 79 (S): -4.378 ----- -1.470 0.190 0.654 0.003 RESID 80 (Y): -3.050 ----- -0.023 -0.205 1.584 -0.437 RESID 81 (D): -3.820 ----- 0.053 -0.138 -0.167 -0.490 RESID 82 (A): -1.117 ----- 0.651 -0.868 0.935 0.962 RESID 83 (F): -6.170 ----- 2.070 -3.399 1.177 -0.847 RESID 84 (L): 0.997 ----- -0.722 -1.295 -0.717 0.613 RESID 85 (P): ----- ----- -0.397 -0.705 -0.154 ----- RESID 86 (I): -6.461 ----- 0.287 -1.770 -0.527 0.164 RESID 87 (G): -4.394 ----- 1.015 0.285 ----- 0.153 RESID 88 (D): -0.484 ----- -0.253 -0.289 -0.051 0.074 RESID 89 (N): -0.324 ----- 0.919 -0.489 0.221 -0.339 RESID 90 (N): 1.430 ----- -0.972 0.728 -2.646 0.342 RESID 91 (T): 2.550 ----- 0.079 -0.284 -0.845 -0.177 RESID 92 (K): 0.033 ----- -0.586 -0.828 0.852 0.612 RESID 93 (L): -5.070 ----- 0.487 -1.201 2.616 0.400 RESID 94 (F): -2.769 ----- -1.764 0.526 1.924 0.966 RESID 95 (G): -0.932 ----- -0.871 -1.157 ----- 0.125 RESID 96 (G): -0.115 ----- -0.278 1.075 ----- 0.353 RESID 97 (A): -3.958 ----- 1.512 -1.073 1.051 -0.057 RESID 98 (T): 5.521 ----- -0.766 0.022 1.165 0.305 RESID 99 (L): 2.481 ----- 0.622 -1.587 0.643 0.678 RESID 100 (G): -3.552 ----- -2.033 1.214 ----- 0.349 RESID 101 (L): 3.528 ----- 0.016 -2.222 -0.355 0.315 RESID 102 (V): -3.783 ----- -0.552 -0.542 0.913 -0.085 RESID 103 (K): -2.948 ----- -0.871 -1.073 2.651 1.135 RESID 104 (L): 1.765 ----- -0.046 -0.853 0.171 0.931 RESID 105 (E): ----- ----- -0.874 -0.424 1.158 ----- RESID 106 (Q): 2.079 ----- -0.053 -0.740 -1.002 0.067 RESID 107 (D): 2.788 ----- -0.132 0.303 -0.058 -0.115 RESID 108 (G): 4.210 ----- 0.054 -0.073 ----- -0.330 RESID 109 (K): 1.385 ----- -0.720 0.043 -1.419 0.077 RESID 110 (G): -0.012 ----- -0.551 0.307 ----- 0.615 RESID 111 (F): 1.074 ----- 0.074 0.404 -0.630 0.567 RESID 112 (K): -0.650 ----- 0.496 -0.376 -0.831 -0.365 RESID 113 (R): -0.982 ----- 0.143 -0.870 -0.403 -0.573 RESID 114 (D): 1.842 ----- 1.082 0.045 -0.935 -0.052 RESID 115 (S): -4.059 ----- 0.315 -0.194 -0.334 -0.524 RESID 116 (D): 0.020 ----- 0.729 -0.837 -0.056 -0.134 RESID 117 (V): 8.092 ----- 0.777 0.658 -1.777 0.198 RESID 118 (G): 5.517 ----- -0.327 -1.103 ----- 0.928 RESID 119 (Y): -1.512 ----- 0.286 -2.135 0.764 0.601 RESID 120 (A): -4.047 ----- -0.520 0.031 1.146 0.480 RESID 121 (A): -4.490 ----- 0.119 -1.956 0.744 0.504 RESID 122 (G): -0.261 ----- -0.768 0.541 ----- 0.751 RESID 123 (L): -1.476 ----- -0.060 -1.282 1.084 0.398 RESID 124 (Q): -3.449 ----- -0.137 -0.440 -5.824 -0.048 RESID 125 (A): -1.940 ----- 0.787 -1.316 0.891 0.143 RESID 126 (G): -2.870 ----- -0.860 1.262 ----- 0.498 RESID 127 (I): 3.177 ----- -1.663 -1.830 1.200 0.398 RESID 128 (L): 1.417 ----- -2.474 -0.541 3.425 1.093 RESID 129 (Q): 1.789 ----- -0.404 -1.177 0.645 0.471 RESID 130 (E): 2.157 ----- 1.314 -0.140 -2.711 0.138 RESID 131 (L): 2.218 ----- -0.676 0.470 0.583 0.337 RESID 132 (S): 0.340 ----- 1.027 -1.939 0.443 0.858 RESID 133 (K): ----- ----- 0.860 2.510 -0.498 ----- RESID 134 (N): -4.955 ----- 0.649 -0.002 -0.650 0.071 RESID 135 (A): 1.118 ----- 0.633 0.599 0.301 -0.071 RESID 136 (S): 2.492 ----- -0.287 -1.292 -0.265 0.348 RESID 137 (I): -0.997 ----- -0.018 -1.870 0.535 0.075 RESID 138 (E): 2.105 ----- -1.737 -0.438 1.841 0.696 RESID 139 (G): 1.320 ----- -0.945 -1.130 ----- 0.447 RESID 140 (G): -1.149 ----- -3.191 -0.565 ----- -0.915 RESID 141 (Y): 2.470 ----- 0.308 0.220 0.982 0.000 RESID 142 (R): 4.575 ----- 0.085 -1.458 -0.965 0.530 RESID 143 (Y): 6.862 ----- -1.083 1.052 1.302 0.039 RESID 144 (L): 5.825 ----- 0.356 -1.980 -0.625 -0.825 RESID 145 (R): 1.441 ----- 0.104 0.018 -2.251 0.380 RESID 146 (T): ----- ----- -1.608 -0.916 0.369 ----- RESID 147 (N): 1.450 ----- -0.649 -1.923 -0.067 -0.294 RESID 148 (A): -3.168 ----- -0.925 -0.501 -1.154 -0.360 RESID 149 (S): 2.793 ----- 1.347 -0.808 -0.230 -0.088 RESID 150 (T): 0.675 ----- -0.088 -0.698 -1.986 -0.098 RESID 151 (E): -2.244 ----- 0.791 -0.816 1.301 -0.630 RESID 152 (M): -0.014 ----- -0.876 -0.698 -0.933 -0.126 RESID 153 (T): 2.319 ----- -0.511 -0.203 -0.039 -0.031 RESID 156 (G): ----- ----- 0.415 0.607 ----- ----- RESID 157 (G): 0.017 ----- -0.040 -0.068 ----- -0.205 RESID 158 (N): -0.582 ----- 0.718 -0.459 -0.841 0.096 RESID 159 (K): 1.099 ----- 0.712 0.055 -1.335 0.489 RESID 160 (L): 1.336 ----- 2.297 0.069 1.162 -0.507 RESID 161 (G): 5.761 ----- 0.085 0.616 ----- 0.398 RESID 162 (S): -0.047 ----- -0.972 -0.214 -0.249 -0.288 RESID 163 (L): 2.462 ----- -1.244 -0.823 1.169 0.159 RESID 164 (D): 1.803 ----- 0.280 -1.331 0.180 -0.045 RESID 167 (S): ----- ----- -2.021 -1.486 ----- ----- RESID 168 (S): -3.954 ----- 0.466 -0.305 0.201 0.026 RESID 169 (S): ----- ----- -0.915 -1.252 1.916 ----- RESID 170 (Q): 0.473 ----- -0.251 -1.391 -0.525 0.102 RESID 171 (F): 4.514 ----- -0.110 -0.992 -1.456 -0.666 RESID 172 (Y): 2.469 ----- -2.702 -0.861 0.346 -0.435 RESID 173 (L): -8.867 ----- 1.568 -2.424 0.089 0.243 RESID 174 (G): -3.828 ----- -1.362 -1.147 ----- 0.294 RESID 175 (A): 0.355 ----- -0.355 0.421 -0.735 0.457 RESID 176 (N): 0.572 ----- 0.416 -1.817 0.073 0.552 RESID 177 (Y): -5.440 ----- -0.432 -0.018 0.852 0.170 RESID 178 (K): -0.124 ----- -0.566 -1.705 0.029 0.203 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 153 Average Difference: 0.031 +/- 3.341 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 164 Average Difference: 0.116 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 165 Average Difference: 0.546 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 137 Average Difference: 0.081 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 153 Average Difference: -0.089 +/- 0.489 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (D): N 119.767 119.767 121.027 -1.260 RESID 3 (D): C 175.809 175.809 174.655 1.154 RESID 3 (D): CA 53.303 53.303 54.340 -1.037 RESID 3 (D): CB 42.915 42.915 44.448 -1.533 RESID 3 (D): H 8.443 8.443 8.483 -0.040 RESID 4 (N): N 123.667 123.667 123.190 0.477 RESID 4 (N): C 174.736 174.736 174.671 0.065 RESID 4 (N): CA 52.911 52.911 54.336 -1.425 RESID 4 (N): CB 39.160 39.160 40.200 -1.040 RESID 4 (N): H 8.923 8.923 8.954 -0.031 RESID 5 (F): N 118.447 118.447 119.366 -0.919 RESID 5 (F): C 172.331 172.331 173.227 -0.896 RESID 5 (F): CA 56.052 56.052 55.816 0.236 RESID 5 (F): CB 42.863 42.863 42.351 0.512 RESID 5 (F): H 8.910 8.910 8.875 0.035 RESID 6 (V): N 116.195 116.195 119.924 -3.729 RESID 6 (V): C 174.144 174.144 174.064 0.080 RESID 6 (V): CA 58.529 58.529 60.456 -1.927 RESID 6 (V): CB 35.818 35.818 35.191 0.627 RESID 6 (V): H 8.903 8.903 9.065 -0.162 RESID 7 (G): N 110.150 110.150 115.222 -5.072 RESID 7 (G): C 170.825 170.825 171.886 -1.061 RESID 7 (G): CA 46.218 46.218 45.751 0.467 RESID 7 (G): H 8.670 8.670 8.905 -0.235 RESID 8 (L): N 120.059 120.059 118.910 1.149 RESID 8 (L): C 175.596 175.596 174.736 0.860 RESID 8 (L): CA 52.933 52.933 54.534 -1.601 RESID 8 (L): CB 47.663 47.663 46.832 0.831 RESID 8 (L): H 8.562 8.562 8.053 0.509 RESID 9 (T): N 112.180 112.180 114.428 -2.248 RESID 9 (T): C 172.942 172.942 172.242 0.700 RESID 9 (T): CA 59.539 59.539 61.434 -1.895 RESID 9 (T): CB 70.735 70.735 70.721 0.014 RESID 9 (T): H 9.114 9.114 7.706 1.408 RESID 10 (W): N 121.476 121.476 127.041 -5.565 RESID 10 (W): C 174.622 174.622 175.191 -0.569 RESID 10 (W): CA 56.418 56.418 56.084 0.334 RESID 10 (W): CB 31.877 31.877 33.869 -1.992 RESID 10 (W): H 9.022 9.022 8.680 0.342 RESID 11 (G): N 112.750 112.750 111.396 1.354 RESID 11 (G): C 171.655 171.655 172.325 -0.670 RESID 11 (G): CA 44.940 44.940 43.437 1.504 RESID 11 (G): H 7.798 7.798 9.306 -1.508 RESID 12 (E): N 117.292 117.292 121.671 -4.379 RESID 12 (E): C 175.810 175.810 176.604 -0.794 RESID 12 (E): CA 53.743 53.743 55.703 -1.960 RESID 12 (E): CB 31.361 31.361 30.685 0.676 RESID 12 (E): H 8.223 8.223 8.820 -0.597 RESID 13 (T): N 123.477 123.477 121.864 1.613 RESID 13 (T): C 174.233 174.233 174.307 -0.074 RESID 13 (T): CA 61.872 61.872 63.220 -1.348 RESID 13 (T): CB 69.374 69.374 69.461 -0.087 RESID 13 (T): H 8.722 8.722 8.517 0.205 RESID 14 (S): N 122.220 122.220 120.452 1.768 RESID 14 (S): C 173.577 173.577 173.578 -0.001 RESID 14 (S): CA 56.934 56.934 58.220 -1.286 RESID 14 (S): CB 64.249 64.249 64.225 0.023 RESID 14 (S): H 9.225 9.225 8.504 0.721 RESID 15 (N): N 125.159 125.159 121.311 3.848 RESID 15 (N): C 174.673 174.673 174.487 0.186 RESID 15 (N): CA 51.888 51.888 53.788 -1.900 RESID 15 (N): CB 39.777 39.777 38.851 0.926 RESID 15 (N): H 8.745 8.745 8.505 0.240 RESID 16 (N): N 120.330 120.330 119.891 0.439 RESID 16 (N): C 175.886 175.886 175.833 0.053 RESID 16 (N): CA 52.780 52.780 53.356 -0.576 RESID 16 (N): CB 38.595 38.595 39.607 -1.012 RESID 16 (N): H 8.494 8.494 8.418 0.076 RESID 21 (K): C 176.705 176.705 176.141 0.564 RESID 21 (K): CA 56.683 56.683 57.924 -1.241 RESID 22 (S): N 115.966 115.966 112.166 3.800 RESID 22 (S): C 174.564 174.564 173.246 1.318 RESID 22 (S): CA 58.149 58.149 58.582 -0.433 RESID 22 (S): CB 63.308 63.308 63.427 -0.119 RESID 22 (S): H 8.053 8.053 8.242 -0.189 RESID 23 (L): N 123.751 123.751 125.228 -1.477 RESID 23 (L): C 176.968 176.968 175.232 1.736 RESID 23 (L): CA 55.269 55.269 55.761 -0.492 RESID 23 (L): CB 42.334 42.334 43.248 -0.914 RESID 23 (L): H 8.006 8.006 7.823 0.183 RESID 24 (N): N 118.937 118.937 121.780 -2.843 RESID 24 (N): C 175.119 175.119 174.111 1.008 RESID 24 (N): CA 52.993 52.993 53.900 -0.907 RESID 24 (N): CB 38.255 38.255 38.828 -0.573 RESID 24 (N): H 8.136 8.136 8.515 -0.379 RESID 25 (R): N 121.500 121.500 121.157 0.343 RESID 25 (R): C 175.849 175.849 174.912 0.937 RESID 25 (R): CA 56.368 56.368 55.813 0.555 RESID 25 (R): CB 30.366 30.366 30.341 0.025 RESID 25 (R): H 8.097 8.097 8.503 -0.406 RESID 26 (N): N 119.196 119.196 119.243 -0.047 RESID 26 (N): C 175.122 175.122 175.383 -0.261 RESID 26 (N): CA 53.061 53.061 53.291 -0.230 RESID 26 (N): CB 38.291 38.291 39.441 -1.151 RESID 26 (N): H 8.278 8.278 8.369 -0.091 RESID 27 (L): N 122.352 122.352 121.243 1.109 RESID 27 (L): C 176.903 176.903 176.420 0.483 RESID 27 (L): CA 55.326 55.326 55.476 -0.150 RESID 27 (L): CB 42.186 42.186 41.949 0.237 RESID 27 (L): H 7.992 7.992 8.341 -0.349 RESID 28 (N): N 118.444 118.444 118.007 0.437 RESID 28 (N): C 174.754 174.754 175.127 -0.373 RESID 28 (N): CA 52.960 52.960 52.888 0.072 RESID 28 (N): CB 38.419 38.419 39.636 -1.218 RESID 28 (N): H 8.216 8.216 7.857 0.359 RESID 29 (S): N 116.471 116.471 120.181 -3.710 RESID 29 (S): C 172.778 172.778 173.391 -0.613 RESID 29 (S): CA 55.982 55.982 59.457 -3.475 RESID 29 (S): CB 63.179 63.179 62.843 0.336 RESID 29 (S): H 7.833 7.833 8.662 -0.829 RESID 30 (P): C 176.535 176.535 175.837 0.698 RESID 30 (P): CA 63.458 63.458 62.470 0.988 RESID 30 (P): CB 31.672 31.672 32.204 -0.532 RESID 31 (N): N 118.189 118.189 116.409 1.780 RESID 31 (N): C 175.075 175.075 174.373 0.702 RESID 31 (N): CA 53.051 53.051 53.427 -0.376 RESID 31 (N): CB 38.277 38.277 39.033 -0.756 RESID 31 (N): H 8.231 8.231 8.334 -0.103 RESID 32 (L): N 122.838 122.838 120.308 2.530 RESID 32 (L): C 176.800 176.800 175.951 0.849 RESID 32 (L): CA 55.107 55.107 55.240 -0.133 RESID 32 (L): CB 42.291 42.291 43.089 -0.798 RESID 32 (L): H 8.011 8.011 8.482 -0.471 RESID 33 (D): N 120.740 120.740 122.656 -1.916 RESID 33 (D): C 175.863 175.863 176.502 -0.639 RESID 33 (D): CA 54.331 54.331 55.092 -0.760 RESID 33 (D): CB 40.758 40.758 41.227 -0.469 RESID 33 (D): H 8.151 8.151 8.691 -0.540 RESID 34 (K): N 120.746 120.746 121.027 -0.281 RESID 34 (K): C 175.912 175.912 176.486 -0.574 RESID 34 (K): CA 55.865 55.865 56.485 -0.620 RESID 34 (K): CB 32.738 32.738 32.812 -0.074 RESID 34 (K): H 7.933 7.933 8.165 -0.232 RESID 35 (V): N 121.590 121.590 118.410 3.180 RESID 35 (V): C 175.691 175.691 174.872 0.819 RESID 35 (V): CA 62.186 62.186 62.770 -0.584 RESID 35 (V): CB 32.591 32.591 31.594 0.997 RESID 35 (V): H 7.995 7.995 8.184 -0.189 RESID 36 (I): N 124.025 124.025 117.092 6.933 RESID 36 (I): C 175.266 175.266 175.190 0.076 RESID 36 (I): CA 60.495 60.495 61.276 -0.781 RESID 36 (I): CB 38.489 38.489 36.906 1.583 RESID 36 (I): H 8.034 8.034 7.917 0.117 RESID 37 (D): N 125.860 125.860 126.253 -0.393 RESID 37 (D): C 175.014 175.014 174.174 0.840 RESID 37 (D): CA 53.719 53.719 54.090 -0.371 RESID 37 (D): CB 41.755 41.755 43.289 -1.534 RESID 37 (D): H 8.190 8.190 8.196 -0.006 RESID 38 (N): N 120.770 120.770 121.603 -0.833 RESID 38 (N): C 174.821 174.821 174.735 0.086 RESID 38 (N): CA 53.157 53.157 53.094 0.063 RESID 38 (N): CB 38.663 38.663 41.099 -2.436 RESID 38 (N): H 8.334 8.334 8.242 0.092 RESID 39 (T): N 115.976 115.976 114.580 1.396 RESID 39 (T): C 175.226 175.226 174.123 1.103 RESID 39 (T): CA 62.215 62.215 62.459 -0.244 RESID 39 (T): CB 69.618 69.618 69.639 -0.021 RESID 39 (T): H 8.508 8.508 8.611 -0.103 RESID 40 (G): N 115.818 115.818 111.114 4.704 RESID 40 (G): C 172.862 172.862 172.782 0.080 RESID 40 (G): CA 46.168 46.168 44.699 1.469 RESID 40 (G): H 8.819 8.819 7.870 0.949 RESID 41 (T): N 119.787 119.787 113.205 6.582 RESID 41 (T): C 172.914 172.914 173.883 -0.969 RESID 41 (T): CA 61.321 61.321 60.598 0.723 RESID 41 (T): CB 71.499 71.499 69.950 1.550 RESID 41 (T): H 8.117 8.117 7.911 0.206 RESID 42 (W): N 128.090 128.090 125.696 2.394 RESID 42 (W): C 174.627 174.627 174.476 0.151 RESID 42 (W): CA 55.122 55.122 54.460 0.662 RESID 42 (W): CB 31.905 31.905 32.111 -0.206 RESID 42 (W): H 8.178 8.178 8.509 -0.331 RESID 43 (G): N 109.883 109.883 105.988 3.895 RESID 43 (G): C 172.317 172.317 172.094 0.223 RESID 43 (G): CA 44.176 44.176 45.139 -0.964 RESID 43 (G): H 8.892 8.892 7.755 1.137 RESID 44 (I): N 118.005 118.005 119.084 -1.079 RESID 44 (I): C 173.071 173.071 174.410 -1.339 RESID 44 (I): CA 58.606 58.606 60.306 -1.700 RESID 44 (I): CB 42.130 42.130 41.832 0.298 RESID 44 (I): H 8.879 8.879 7.732 1.147 RESID 45 (R): N 120.855 120.855 121.681 -0.826 RESID 45 (R): C 174.942 174.942 174.582 0.360 RESID 45 (R): CA 52.889 52.889 54.813 -1.925 RESID 45 (R): CB 33.952 33.952 34.668 -0.716 RESID 45 (R): H 8.708 8.708 9.029 -0.321 RESID 46 (A): N 119.127 119.127 127.653 -8.526 RESID 46 (A): C 175.693 175.693 174.847 0.846 RESID 46 (A): CA 50.620 50.620 52.125 -1.505 RESID 46 (A): CB 21.782 21.782 21.916 -0.134 RESID 46 (A): H 8.419 8.419 8.509 -0.090 RESID 47 (G): N 107.350 107.350 109.580 -2.230 RESID 47 (G): C 171.353 171.353 171.077 0.276 RESID 47 (G): CA 45.630 45.630 45.045 0.585 RESID 47 (G): H 7.819 7.819 8.792 -0.973 RESID 48 (Q): N 118.061 118.061 117.551 0.510 RESID 48 (Q): C 173.671 173.671 174.485 -0.814 RESID 48 (Q): CA 54.365 54.365 54.266 0.099 RESID 48 (Q): CB 32.912 32.912 31.228 1.684 RESID 48 (Q): H 8.483 8.483 7.896 0.587 RESID 49 (Q): N 122.691 122.691 124.289 -1.598 RESID 49 (Q): C 173.291 173.291 174.755 -1.464 RESID 49 (Q): CA 54.593 54.593 56.306 -1.714 RESID 49 (Q): CB 30.750 30.750 31.323 -0.573 RESID 49 (Q): H 9.319 9.319 9.372 -0.053 RESID 50 (F): N 126.379 126.379 124.493 1.886 RESID 50 (F): C 175.918 175.918 176.468 -0.550 RESID 50 (F): CA 55.013 55.013 56.626 -1.613 RESID 50 (F): CB 39.974 39.974 42.674 -2.700 RESID 50 (F): H 8.781 8.781 9.508 -0.727 RESID 51 (E): N 121.087 121.087 120.220 0.867 RESID 51 (E): C 178.452 178.452 176.501 1.951 RESID 51 (E): CA 60.435 60.435 59.139 1.296 RESID 51 (E): CB 28.686 28.686 29.960 -1.274 RESID 51 (E): H 8.975 8.975 8.588 0.387 RESID 52 (Q): N 111.198 111.198 117.140 -5.942 RESID 52 (Q): C 176.031 176.031 174.711 1.320 RESID 52 (Q): CA 55.836 55.836 54.600 1.236 RESID 52 (Q): CB 28.617 28.617 29.695 -1.078 RESID 52 (Q): H 7.955 7.955 8.352 -0.397 RESID 53 (G): N 110.800 110.800 106.110 4.690 RESID 53 (G): C 169.076 169.076 171.947 -2.871 RESID 53 (G): CA 45.303 45.303 45.688 -0.385 RESID 53 (G): H 6.696 6.696 7.547 -0.851 RESID 54 (R): N 111.857 111.857 119.404 -7.547 RESID 54 (R): C 172.397 172.397 174.129 -1.732 RESID 54 (R): CA 54.227 54.227 55.647 -1.420 RESID 54 (R): CB 31.755 31.755 35.469 -3.714 RESID 54 (R): H 8.216 8.216 9.089 -0.873 RESID 55 (Y): N 116.379 116.379 124.538 -8.159 RESID 55 (Y): C 175.461 175.461 174.633 0.828 RESID 55 (Y): CA 55.296 55.296 55.724 -0.428 RESID 55 (Y): CB 41.539 41.539 43.454 -1.915 RESID 55 (Y): H 8.477 8.477 8.925 -0.448 RESID 56 (Y): N 114.651 114.651 118.526 -3.875 RESID 56 (Y): C 173.431 173.431 172.954 0.477 RESID 56 (Y): CA 55.886 55.886 57.371 -1.485 RESID 56 (Y): CB 37.595 37.595 39.068 -1.473 RESID 56 (Y): H 8.221 8.221 7.883 0.338 RESID 57 (A): N 125.460 125.460 126.319 -0.859 RESID 57 (A): C 175.737 175.737 176.659 -0.922 RESID 57 (A): CA 49.148 49.148 50.361 -1.214 RESID 57 (A): CB 20.777 20.777 21.301 -0.524 RESID 57 (A): H 9.034 9.034 8.910 0.124 RESID 58 (T): N 116.923 116.923 113.815 3.108 RESID 58 (T): C 173.462 173.462 173.840 -0.378 RESID 58 (T): CA 61.458 61.458 60.306 1.152 RESID 58 (T): CB 71.683 71.683 70.894 0.788 RESID 58 (T): H 8.907 8.907 8.753 0.154 RESID 59 (Y): N 126.784 126.784 126.252 0.532 RESID 59 (Y): C 173.954 173.954 174.769 -0.815 RESID 59 (Y): CA 55.682 55.682 57.909 -2.227 RESID 59 (Y): CB 41.320 41.320 38.201 3.119 RESID 59 (Y): H 8.974 8.974 8.494 0.480 RESID 60 (E): N 124.211 124.211 122.442 1.769 RESID 60 (E): C 173.989 173.989 175.286 -1.297 RESID 60 (E): CA 52.924 52.924 54.490 -1.566 RESID 60 (E): CB 33.742 33.742 33.423 0.319 RESID 60 (E): H 8.049 8.049 8.878 -0.829 RESID 61 (N): N 118.358 118.358 119.823 -1.465 RESID 61 (N): C 173.609 173.609 173.461 0.148 RESID 61 (N): CA 52.281 52.281 53.530 -1.249 RESID 61 (N): H 8.155 8.155 8.320 -0.165 RESID 62 (I): C 174.902 174.902 176.198 -1.296 RESID 62 (I): CA 60.980 60.980 60.122 0.858 RESID 62 (I): CB 40.772 40.772 38.756 2.016 RESID 63 (S): N 121.368 121.368 121.079 0.289 RESID 63 (S): C 173.027 173.027 173.422 -0.395 RESID 63 (S): CA 57.295 57.295 58.168 -0.873 RESID 63 (S): CB 64.306 64.306 64.947 -0.641 RESID 63 (S): H 8.339 8.339 8.489 -0.150 RESID 64 (D): N 124.300 124.300 123.735 0.565 RESID 64 (D): C 176.570 176.570 175.411 1.159 RESID 64 (D): CA 53.291 53.291 54.277 -0.986 RESID 64 (D): CB 42.484 42.484 41.118 1.366 RESID 64 (D): H 8.596 8.596 8.691 -0.095 RESID 65 (T): N 116.756 116.756 112.776 3.980 RESID 65 (T): C 175.975 175.975 175.840 0.135 RESID 65 (T): CA 61.608 61.608 60.646 0.962 RESID 65 (T): CB 68.856 68.856 70.596 -1.740 RESID 65 (T): H 8.581 8.581 7.592 0.989 RESID 66 (S): N 119.276 119.276 115.717 3.559 RESID 66 (S): CA 59.728 59.728 59.793 -0.065 RESID 66 (S): CB 63.514 63.514 63.401 0.113 RESID 66 (S): H 8.492 8.492 8.512 -0.020 RESID 67 (S): C 175.122 175.122 175.509 -0.387 RESID 67 (S): CA 58.554 58.554 60.178 -1.624 RESID 68 (G): N 110.266 110.266 108.293 1.973 RESID 68 (G): C 173.832 173.832 174.082 -0.250 RESID 68 (G): CA 45.207 45.207 44.900 0.307 RESID 68 (G): H 8.184 8.184 8.058 0.126 RESID 69 (N): N 118.584 118.584 120.531 -1.947 RESID 69 (N): C 174.239 174.239 174.886 -0.647 RESID 69 (N): CA 52.730 52.730 52.702 0.028 RESID 69 (N): CB 38.938 38.938 38.724 0.214 RESID 69 (N): H 7.972 7.972 8.407 -0.435 RESID 73 (Q): C 173.610 173.610 174.567 -0.957 RESID 73 (Q): CA 53.449 53.449 55.094 -1.645 RESID 74 (Q): N 123.659 123.659 120.950 2.709 RESID 74 (Q): C 173.276 173.276 173.374 -0.098 RESID 74 (Q): CA 53.544 53.544 55.302 -1.758 RESID 74 (Q): CB 34.344 34.344 34.389 -0.044 RESID 74 (Q): H 8.697 8.697 8.260 0.437 RESID 75 (N): N 118.720 118.720 120.405 -1.685 RESID 75 (N): C 173.733 173.733 173.045 0.688 RESID 75 (N): CA 50.269 50.269 52.965 -2.696 RESID 75 (N): CB 40.070 40.070 41.102 -1.032 RESID 75 (N): H 8.295 8.295 8.212 0.083 RESID 76 (L): N 124.353 124.353 126.723 -2.370 RESID 76 (L): C 174.267 174.267 174.895 -0.628 RESID 76 (L): CA 53.916 53.916 54.149 -0.233 RESID 76 (L): CB 44.633 44.633 44.201 0.432 RESID 76 (L): H 8.847 8.847 8.365 0.482 RESID 77 (L): N 124.437 124.437 122.459 1.978 RESID 77 (L): C 175.188 175.188 175.380 -0.192 RESID 77 (L): CA 52.934 52.934 54.386 -1.452 RESID 77 (L): CB 45.115 45.115 46.280 -1.165 RESID 77 (L): H 9.222 9.222 7.918 1.304 RESID 78 (G): N 107.288 107.288 108.631 -1.343 RESID 78 (G): C 171.733 171.733 172.893 -1.160 RESID 78 (G): CA 44.160 44.160 43.796 0.364 RESID 78 (G): H 9.132 9.132 9.131 0.001 RESID 79 (S): N 117.437 117.437 121.189 -3.752 RESID 79 (S): C 171.279 171.279 172.140 -0.861 RESID 79 (S): CA 57.272 57.272 57.938 -0.666 RESID 79 (S): CB 65.596 65.596 64.153 1.443 RESID 79 (S): H 8.210 8.210 8.331 -0.121 RESID 80 (Y): N 122.901 122.901 128.771 -5.870 RESID 80 (Y): C 173.757 173.757 173.066 0.691 RESID 80 (Y): CA 56.243 56.243 55.752 0.491 RESID 80 (Y): CB 42.570 42.570 41.197 1.373 RESID 80 (Y): H 8.092 8.092 9.102 -1.010 RESID 81 (D): N 122.808 122.808 124.597 -1.789 RESID 81 (D): C 173.607 173.607 172.993 0.614 RESID 81 (D): CA 52.665 52.665 52.696 -0.031 RESID 81 (D): CB 45.787 45.787 45.298 0.489 RESID 81 (D): H 8.268 8.268 8.828 -0.560 RESID 82 (A): N 121.201 121.201 120.357 0.844 RESID 82 (A): C 177.094 177.094 176.283 0.811 RESID 82 (A): CA 49.745 49.745 50.730 -0.985 RESID 82 (A): CB 21.511 21.511 21.054 0.457 RESID 82 (A): H 8.931 8.931 8.189 0.742 RESID 83 (F): N 116.305 116.305 121.534 -5.229 RESID 83 (F): C 176.299 176.299 174.013 2.286 RESID 83 (F): CA 52.664 52.664 55.934 -3.270 RESID 83 (F): CB 42.121 42.121 41.489 0.632 RESID 83 (F): H 7.404 7.404 8.397 -0.993 RESID 84 (L): N 122.208 122.208 121.021 1.187 RESID 84 (L): C 173.599 173.599 174.723 -1.124 RESID 84 (L): CA 51.874 51.874 51.564 0.310 RESID 84 (L): CB 45.366 45.366 46.192 -0.826 RESID 84 (L): H 9.049 9.049 8.278 0.771 RESID 85 (P): C 175.877 175.877 176.049 -0.172 RESID 85 (P): CA 63.041 63.041 62.788 0.253 RESID 85 (P): CB 31.486 31.486 31.393 0.093 RESID 86 (I): N 119.588 119.588 125.989 -6.401 RESID 86 (I): C 175.749 175.749 175.901 -0.152 RESID 86 (I): CA 59.267 59.267 58.765 0.502 RESID 86 (I): CB 39.835 39.835 36.094 3.740 RESID 86 (I): H 8.205 8.205 8.369 -0.164 RESID 87 (G): N 112.396 112.396 116.020 -3.624 RESID 87 (G): C 174.218 174.218 173.911 0.307 RESID 87 (G): CA 45.692 45.692 45.633 0.059 RESID 87 (G): H 8.364 8.364 8.936 -0.572 RESID 88 (D): N 122.109 122.109 122.287 -0.178 RESID 88 (D): C 175.839 175.839 176.508 -0.669 RESID 88 (D): CA 53.535 53.535 55.002 -1.467 RESID 88 (D): CB 41.132 41.132 42.864 -1.732 RESID 88 (D): H 8.249 8.249 8.303 -0.054 RESID 89 (N): N 116.308 116.308 117.617 -1.309 RESID 89 (N): C 175.100 175.100 173.978 1.122 RESID 89 (N): CA 53.922 53.922 53.886 0.036 RESID 89 (N): CB 38.183 38.183 39.458 -1.275 RESID 89 (N): H 8.449 8.449 7.889 0.560 RESID 90 (N): N 115.987 115.987 117.299 -1.312 RESID 90 (N): C 173.909 173.909 173.295 0.614 RESID 90 (N): CA 54.386 54.386 54.417 -0.031 RESID 90 (N): CB 37.657 37.657 37.441 0.216 RESID 90 (N): H 8.477 8.477 8.742 -0.265 RESID 91 (T): N 116.991 116.991 109.938 7.053 RESID 91 (T): C 173.763 173.763 173.327 0.436 RESID 91 (T): CA 62.170 62.170 60.848 1.322 RESID 91 (T): CB 68.706 68.706 72.839 -4.133 RESID 91 (T): H 7.600 7.600 7.543 0.057 RESID 92 (K): N 124.349 124.349 124.304 0.045 RESID 92 (K): C 175.815 175.815 176.702 -0.887 RESID 92 (K): CA 54.406 54.406 55.082 -0.676 RESID 92 (K): CB 34.498 34.498 34.026 0.472 RESID 92 (K): H 9.249 9.249 8.603 0.646 RESID 93 (L): N 123.462 123.462 128.957 -5.495 RESID 93 (L): C 176.260 176.260 175.905 0.355 RESID 93 (L): CA 53.829 53.829 55.129 -1.300 RESID 93 (L): CB 43.614 43.614 42.045 1.569 RESID 93 (L): H 8.650 8.650 8.152 0.498 RESID 94 (F): N 119.497 119.497 121.305 -1.808 RESID 94 (F): C 173.154 173.154 175.053 -1.899 RESID 94 (F): CA 55.136 55.136 54.707 0.429 RESID 94 (F): CB 44.093 44.093 42.312 1.780 RESID 94 (F): H 8.485 8.485 7.625 0.860 RESID 95 (G): N 105.945 105.945 107.162 -1.217 RESID 95 (G): C 171.815 171.815 172.528 -0.713 RESID 95 (G): CA 44.382 44.382 45.490 -1.108 RESID 95 (G): H 8.256 8.256 8.159 0.097 RESID 96 (G): N 110.432 110.432 110.328 0.104 RESID 96 (G): C 171.826 171.826 172.006 -0.180 RESID 96 (G): CA 46.886 46.886 45.984 0.902 RESID 96 (G): H 9.005 9.005 8.849 0.156 RESID 97 (A): N 117.509 117.509 121.412 -3.903 RESID 97 (A): C 176.928 176.928 175.310 1.618 RESID 97 (A): CA 49.401 49.401 50.189 -0.788 RESID 97 (A): CB 23.425 23.425 22.650 0.775 RESID 97 (A): H 8.039 8.039 8.704 -0.665 RESID 98 (T): N 118.891 118.891 110.158 8.733 RESID 98 (T): C 172.492 172.492 173.603 -1.111 RESID 98 (T): CA 61.730 61.730 60.813 0.917 RESID 98 (T): CB 73.046 73.046 72.045 1.001 RESID 98 (T): H 8.379 8.379 8.132 0.247 RESID 99 (L): N 124.958 124.958 121.850 3.108 RESID 99 (L): C 175.753 175.753 175.413 0.340 RESID 99 (L): CA 53.474 53.474 55.449 -1.975 RESID 99 (L): CB 47.243 47.243 46.549 0.694 RESID 99 (L): H 8.880 8.880 8.327 0.553 RESID 100 (G): N 106.645 106.645 110.350 -3.705 RESID 100 (G): C 169.886 169.886 171.990 -2.104 RESID 100 (G): CA 46.631 46.631 44.655 1.976 RESID 100 (G): H 8.635 8.635 8.509 0.126 RESID 101 (L): N 121.823 121.823 118.883 2.940 RESID 101 (L): C 174.876 174.876 174.636 0.240 RESID 101 (L): CA 53.071 53.071 54.538 -1.467 RESID 101 (L): CB 46.646 46.646 46.763 -0.117 RESID 101 (L): H 9.088 9.088 8.848 0.240 RESID 102 (V): N 118.857 118.857 123.069 -4.212 RESID 102 (V): C 174.015 174.015 173.957 0.058 RESID 102 (V): CA 59.666 59.666 60.136 -0.470 RESID 102 (V): CB 35.406 35.406 33.821 1.585 RESID 102 (V): H 8.291 8.291 8.550 -0.259 RESID 103 (K): N 126.552 126.552 129.870 -3.318 RESID 103 (K): C 174.712 174.712 174.103 0.609 RESID 103 (K): CA 54.433 54.433 55.690 -1.257 RESID 103 (K): CB 35.733 35.733 33.803 1.930 RESID 103 (K): H 9.141 9.141 8.310 0.831 RESID 104 (L): N 129.605 129.605 125.964 3.641 RESID 104 (L): C 175.344 175.344 174.952 0.392 RESID 104 (L): CA 53.492 53.492 54.020 -0.527 RESID 104 (L): CB 45.004 45.004 46.497 -1.493 RESID 104 (L): H 8.921 8.921 8.030 0.891 RESID 105 (E): C 174.715 174.715 175.320 -0.605 RESID 105 (E): CA 54.626 54.626 55.527 -0.901 RESID 105 (E): CB 33.055 33.055 32.372 0.683 RESID 106 (Q): N 121.991 121.991 121.469 0.522 RESID 106 (Q): C 175.002 175.002 175.385 -0.383 RESID 106 (Q): CA 54.679 54.679 55.188 -0.509 RESID 106 (Q): CB 30.252 30.252 31.052 -0.800 RESID 106 (Q): H 8.532 8.532 8.406 0.126 RESID 107 (D): N 123.884 123.884 121.044 2.840 RESID 107 (D): C 176.352 176.352 176.601 -0.249 RESID 107 (D): CA 54.108 54.108 54.847 -0.739 RESID 107 (D): CB 41.448 41.448 41.188 0.260 RESID 107 (D): H 8.414 8.414 8.729 -0.315 RESID 108 (G): N 110.294 110.294 106.794 3.500 RESID 108 (G): C 174.111 174.111 173.360 0.751 RESID 108 (G): CA 44.992 44.992 44.559 0.433 RESID 108 (G): H 8.226 8.226 7.911 0.315 RESID 109 (K): N 121.045 121.045 124.159 -3.114 RESID 109 (K): C 176.988 176.988 177.743 -0.755 RESID 109 (K): CA 56.243 56.243 56.487 -0.244 RESID 109 (K): CB 31.957 31.957 33.232 -1.275 RESID 109 (K): H 8.130 8.130 8.626 -0.496 RESID 110 (G): N 109.975 109.975 110.088 -0.113 RESID 110 (G): C 173.856 173.856 175.301 -1.445 RESID 110 (G): CA 44.969 44.969 45.541 -0.572 RESID 110 (G): H 8.313 8.313 8.431 -0.118 RESID 111 (F): N 119.873 119.873 121.306 -1.433 RESID 111 (F): C 175.195 175.195 176.082 -0.887 RESID 111 (F): CA 57.334 57.334 56.967 0.367 RESID 111 (F): CB 39.311 39.311 40.161 -0.850 RESID 111 (F): H 7.848 7.848 8.035 -0.187 RESID 112 (K): N 122.900 122.900 124.214 -1.314 RESID 112 (K): C 175.898 175.898 176.214 -0.316 RESID 112 (K): CA 55.928 55.928 56.140 -0.212 RESID 112 (K): CB 32.741 32.741 31.788 0.953 RESID 112 (K): H 8.073 8.073 8.387 -0.314 RESID 113 (R): N 123.302 123.302 124.152 -0.850 RESID 113 (R): C 175.762 175.762 174.483 1.279 RESID 113 (R): CA 55.877 55.877 56.201 -0.324 RESID 113 (R): CB 30.678 30.678 32.074 -1.396 RESID 113 (R): H 8.277 8.277 8.260 0.017 RESID 114 (D): N 122.193 122.193 119.588 2.605 RESID 114 (D): C 175.875 175.875 175.859 0.016 RESID 114 (D): CA 54.219 54.219 54.505 -0.285 RESID 114 (D): CB 41.279 41.279 42.058 -0.779 RESID 114 (D): H 8.300 8.300 8.469 -0.169 RESID 115 (S): N 114.844 114.844 118.109 -3.265 RESID 115 (S): C 173.567 173.567 174.271 -0.704 RESID 115 (S): CA 57.538 57.538 59.740 -2.202 RESID 115 (S): CB 64.306 64.306 62.482 1.824 RESID 115 (S): H 8.071 8.071 8.273 -0.202 RESID 116 (D): N 122.371 122.371 127.106 -4.735 RESID 116 (D): C 175.096 175.096 174.958 0.138 RESID 116 (D): CA 53.960 53.960 53.871 0.089 RESID 116 (D): CB 42.394 42.394 39.702 2.692 RESID 116 (D): H 8.400 8.400 8.326 0.074 RESID 117 (V): N 120.462 120.462 120.879 -0.417 RESID 117 (V): C 175.349 175.349 176.031 -0.682 RESID 117 (V): CA 60.785 60.785 60.904 -0.119 RESID 117 (V): CB 33.507 33.507 32.990 0.517 RESID 117 (V): H 8.014 8.014 7.645 0.369 RESID 118 (G): N 112.807 112.807 115.952 -3.145 RESID 118 (G): C 172.079 172.079 172.188 -0.109 RESID 118 (G): CA 43.255 43.255 44.137 -0.882 RESID 118 (G): H 8.871 8.871 7.953 0.918 RESID 119 (Y): N 117.704 117.704 118.189 -0.485 RESID 119 (Y): C 175.024 175.024 174.972 0.052 RESID 119 (Y): CA 55.968 55.968 57.582 -1.614 RESID 119 (Y): CB 41.089 41.089 39.005 2.084 RESID 119 (Y): H 8.406 8.406 8.623 -0.217 RESID 120 (A): N 122.050 122.050 125.401 -3.351 RESID 120 (A): C 175.218 175.218 175.466 -0.248 RESID 120 (A): CA 49.661 49.661 50.403 -0.742 RESID 120 (A): CB 23.187 23.187 21.434 1.753 RESID 120 (A): H 8.605 8.605 8.191 0.414 RESID 121 (A): N 119.839 119.839 125.704 -5.865 RESID 121 (A): C 175.881 175.881 175.522 0.359 RESID 121 (A): CA 50.340 50.340 52.316 -1.976 RESID 121 (A): CB 22.465 22.465 21.718 0.747 RESID 121 (A): H 8.476 8.476 8.368 0.108 RESID 122 (G): N 107.807 107.807 107.949 -0.142 RESID 122 (G): C 171.191 171.191 172.226 -1.035 RESID 122 (G): CA 46.065 46.065 45.266 0.799 RESID 122 (G): H 8.931 8.931 8.172 0.759 RESID 123 (L): N 118.400 118.400 118.913 -0.513 RESID 123 (L): C 174.684 174.684 174.751 -0.067 RESID 123 (L): CA 53.227 53.227 53.932 -0.705 RESID 123 (L): CB 48.385 48.385 46.972 1.413 RESID 123 (L): H 8.351 8.351 8.073 0.278 RESID 124 (Q): N 113.455 113.455 118.432 -4.977 RESID 124 (Q): C 173.895 173.895 173.676 0.219 RESID 124 (Q): CA 54.004 54.004 55.130 -1.126 RESID 124 (Q): CB 28.135 28.135 33.598 -5.463 RESID 124 (Q): H 8.159 8.159 8.252 -0.093 RESID 125 (A): N 118.711 118.711 123.087 -4.376 RESID 125 (A): C 174.962 174.962 174.313 0.649 RESID 125 (A): CA 50.796 50.796 52.375 -1.579 RESID 125 (A): CB 22.006 22.006 21.419 0.587 RESID 125 (A): H 8.638 8.638 8.383 0.255 RESID 126 (G): N 103.783 103.783 106.890 -3.107 RESID 126 (G): C 170.390 170.390 171.434 -1.044 RESID 126 (G): CA 46.410 46.410 45.234 1.176 RESID 126 (G): H 7.103 7.103 6.526 0.577 RESID 127 (I): N 118.306 118.306 115.257 3.049 RESID 127 (I): C 172.353 172.353 174.165 -1.812 RESID 127 (I): CA 58.593 58.593 60.567 -1.974 RESID 127 (I): CB 42.164 42.164 41.296 0.868 RESID 127 (I): H 8.564 8.564 8.468 0.096 RESID 128 (L): N 129.339 129.339 128.805 0.534 RESID 128 (L): C 173.613 173.613 176.156 -2.543 RESID 128 (L): CA 53.528 53.528 54.040 -0.512 RESID 128 (L): CB 46.804 46.804 43.248 3.557 RESID 128 (L): H 9.236 9.236 8.221 1.015 RESID 129 (Q): N 126.801 126.801 125.443 1.358 RESID 129 (Q): C 175.093 175.093 174.886 0.207 RESID 129 (Q): CA 53.194 53.194 54.662 -1.468 RESID 129 (Q): CB 30.947 30.947 31.032 -0.085 RESID 129 (Q): H 9.352 9.352 9.115 0.237 RESID 130 (E): N 126.822 126.822 122.986 3.836 RESID 130 (E): C 176.651 176.651 175.317 1.334 RESID 130 (E): CA 56.181 56.181 55.589 0.592 RESID 130 (E): CB 27.761 27.761 31.862 -4.101 RESID 130 (E): H 8.518 8.518 8.708 -0.190 RESID 131 (L): N 126.031 126.031 125.605 0.426 RESID 131 (L): C 176.044 176.044 176.746 -0.702 RESID 131 (L): CA 55.175 55.175 55.731 -0.556 RESID 131 (L): CB 43.855 43.855 43.969 -0.115 RESID 131 (L): H 8.708 8.708 8.814 -0.106 RESID 132 (S): N 113.049 113.049 111.442 1.607 RESID 132 (S): C 174.092 174.092 173.503 0.589 RESID 132 (S): CA 55.993 55.993 57.700 -1.706 RESID 132 (S): CB 64.945 64.945 63.318 1.627 RESID 132 (S): H 8.282 8.282 8.023 0.259 RESID 133 (K): C 176.346 176.346 175.273 1.073 RESID 133 (K): CA 58.497 58.497 56.982 1.515 RESID 133 (K): CB 31.009 31.009 31.002 0.007 RESID 134 (N): N 110.795 110.795 118.107 -7.312 RESID 134 (N): C 173.897 173.897 173.824 0.073 RESID 134 (N): CA 53.578 53.578 53.328 0.250 RESID 134 (N): CB 40.830 40.830 41.046 -0.216 RESID 134 (N): H 7.761 7.761 8.552 -0.791 RESID 135 (A): N 122.181 122.181 120.895 1.286 RESID 135 (A): C 176.250 176.250 174.742 1.508 RESID 135 (A): CA 51.157 51.157 51.444 -0.287 RESID 135 (A): CB 22.133 22.133 20.484 1.649 RESID 135 (A): H 7.562 7.562 7.837 -0.275 RESID 136 (S): N 114.617 114.617 113.721 0.896 RESID 136 (S): C 172.507 172.507 172.792 -0.285 RESID 136 (S): CA 56.164 56.164 56.407 -0.243 RESID 136 (S): CB 66.255 66.255 66.268 -0.013 RESID 136 (S): H 8.717 8.717 7.944 0.773 RESID 137 (I): N 114.495 114.495 121.894 -7.399 RESID 137 (I): C 173.136 173.136 173.089 0.047 RESID 137 (I): CA 58.420 58.420 59.592 -1.172 RESID 137 (I): CB 42.700 42.700 42.168 0.532 RESID 137 (I): H 8.592 8.592 9.104 -0.512 RESID 138 (E): N 122.016 122.016 127.508 -5.492 RESID 138 (E): C 173.792 173.792 175.263 -1.471 RESID 138 (E): CA 53.537 53.537 53.903 -0.366 RESID 138 (E): CB 35.118 35.118 33.444 1.674 RESID 138 (E): H 8.902 8.902 8.341 0.561 RESID 139 (G): N 107.847 107.847 108.405 -0.558 RESID 139 (G): C 171.817 171.817 172.671 -0.854 RESID 139 (G): CA 44.070 44.070 44.870 -0.799 RESID 139 (G): H 8.485 8.485 8.155 0.330 RESID 140 (G): N 108.290 108.290 108.584 -0.294 RESID 140 (G): C 169.172 169.172 171.710 -2.538 RESID 140 (G): CA 45.714 45.714 45.953 -0.239 RESID 140 (G): H 7.841 7.841 8.450 -0.609 RESID 141 (Y): N 119.674 119.674 121.054 -1.380 RESID 141 (Y): C 173.643 173.643 173.856 -0.213 RESID 141 (Y): CA 55.179 55.179 56.506 -1.327 RESID 141 (Y): CB 43.144 43.144 43.489 -0.345 RESID 141 (Y): H 8.726 8.726 8.825 -0.099 RESID 142 (R): N 125.021 125.021 121.455 3.566 RESID 142 (R): C 173.533 173.533 173.567 -0.034 RESID 142 (R): CA 53.813 53.813 54.991 -1.178 RESID 142 (R): CB 33.239 33.239 34.172 -0.933 RESID 142 (R): H 8.502 8.502 7.748 0.754 RESID 143 (Y): N 128.805 128.805 124.119 4.686 RESID 143 (Y): C 173.475 173.475 175.466 -1.991 RESID 143 (Y): CA 56.428 56.428 56.324 0.104 RESID 143 (Y): CB 41.642 41.642 40.004 1.638 RESID 143 (Y): H 8.978 8.978 9.275 -0.297 RESID 144 (L): N 125.513 125.513 123.973 1.540 RESID 144 (L): C 175.370 175.370 175.828 -0.458 RESID 144 (L): CA 52.893 52.893 54.175 -1.282 RESID 144 (L): CB 45.924 45.924 44.517 1.407 RESID 144 (L): H 8.117 8.117 8.598 -0.481 RESID 145 (R): N 122.193 122.193 122.537 -0.344 RESID 145 (R): C 175.452 175.452 174.541 0.911 RESID 145 (R): CA 54.077 54.077 55.321 -1.244 RESID 145 (R): CB 31.377 31.377 33.655 -2.278 RESID 145 (R): H 8.810 8.810 8.641 0.169 RESID 146 (T): C 172.708 172.708 174.391 -1.683 RESID 146 (T): CA 59.117 59.117 60.901 -1.784 RESID 146 (T): CB 70.345 70.345 70.533 -0.188 RESID 147 (N): N 120.236 120.236 124.461 -4.225 RESID 147 (N): C 175.341 175.341 174.024 1.317 RESID 147 (N): CA 51.880 51.880 53.477 -1.597 RESID 147 (N): CB 38.462 38.462 41.493 -3.031 RESID 147 (N): H 8.259 8.259 8.331 -0.072 RESID 148 (A): N 124.724 124.724 126.483 -1.759 RESID 148 (A): C 176.378 176.378 177.098 -0.720 RESID 148 (A): CA 52.179 52.179 52.173 0.006 RESID 148 (A): CB 18.626 18.626 19.185 -0.559 RESID 148 (A): H 8.256 8.256 8.221 0.035 RESID 149 (S): N 115.670 115.670 119.452 -3.782 RESID 149 (S): C 174.123 174.123 175.008 -0.885 RESID 149 (S): CA 57.281 57.281 58.240 -0.959 RESID 149 (S): CB 64.685 64.685 64.138 0.547 RESID 149 (S): H 8.372 8.372 8.130 0.242 RESID 150 (T): N 115.292 115.292 112.694 2.598 RESID 150 (T): C 173.858 173.858 174.178 -0.320 RESID 150 (T): CA 61.189 61.189 62.052 -0.863 RESID 150 (T): CB 69.105 69.105 69.372 -0.267 RESID 150 (T): H 8.228 8.228 8.252 -0.024 RESID 151 (E): N 123.244 123.244 123.274 -0.030 RESID 151 (E): C 176.121 176.121 175.795 0.326 RESID 151 (E): CA 56.002 56.002 56.922 -0.920 RESID 151 (E): CB 29.931 29.931 30.107 -0.176 RESID 151 (E): H 8.186 8.186 8.239 -0.053 RESID 152 (M): N 121.600 121.600 121.341 0.259 RESID 152 (M): C 175.810 175.810 175.493 0.317 RESID 152 (M): CA 55.254 55.254 55.040 0.214 RESID 152 (M): CB 33.247 33.247 33.431 -0.184 RESID 152 (M): H 8.248 8.248 8.102 0.146 RESID 153 (T): N 117.486 117.486 115.997 1.489 RESID 153 (T): C 172.907 172.907 172.380 0.527 RESID 153 (T): CA 59.365 59.365 59.357 0.008 RESID 153 (T): CB 69.366 69.366 69.170 0.196 RESID 153 (T): H 8.113 8.113 7.597 0.516 RESID 156 (G): C 174.620 174.620 173.349 1.271 RESID 156 (G): CA 45.280 45.280 45.030 0.250 RESID 157 (G): N 109.059 109.059 108.256 0.803 RESID 157 (G): C 173.801 173.801 174.168 -0.367 RESID 157 (G): CA 44.929 44.929 45.315 -0.386 RESID 157 (G): H 8.175 8.175 8.244 -0.069 RESID 158 (N): N 118.630 118.630 119.821 -1.191 RESID 158 (N): C 175.025 175.025 173.793 1.232 RESID 158 (N): CA 52.791 52.791 53.428 -0.637 RESID 158 (N): CB 38.532 38.532 38.382 0.150 RESID 158 (N): H 8.114 8.114 8.421 -0.307 RESID 159 (K): N 121.755 121.755 122.543 -0.788 RESID 159 (K): C 176.361 176.361 175.488 0.873 RESID 159 (K): CA 56.472 56.472 55.459 1.013 RESID 159 (K): CB 32.403 32.403 34.534 -2.131 RESID 159 (K): H 8.169 8.169 8.032 0.137 RESID 160 (L): N 123.084 123.084 123.450 -0.366 RESID 160 (L): C 177.408 177.408 177.283 0.125 RESID 160 (L): CA 55.162 55.162 54.910 0.252 RESID 160 (L): CB 42.690 42.690 41.046 1.644 RESID 160 (L): H 8.173 8.173 8.569 -0.396 RESID 161 (G): N 109.180 109.180 113.645 -4.465 RESID 161 (G): C 173.574 173.574 173.707 -0.133 RESID 161 (G): CA 44.877 44.877 45.070 -0.193 RESID 161 (G): H 8.117 8.117 8.598 -0.481 RESID 162 (S): N 115.719 115.719 115.140 0.579 RESID 162 (S): C 173.715 173.715 173.054 0.661 RESID 162 (S): CA 57.965 57.965 58.962 -0.997 RESID 162 (S): CB 63.856 63.856 64.525 -0.669 RESID 162 (S): H 8.064 8.064 8.104 -0.040 RESID 163 (L): N 123.433 123.433 125.904 -2.471 RESID 163 (L): C 175.609 175.609 175.703 -0.094 RESID 163 (L): CA 54.385 54.385 55.502 -1.117 RESID 163 (L): CB 43.046 43.046 42.876 0.170 RESID 163 (L): H 8.282 8.282 8.592 -0.310 RESID 164 (D): N 122.223 122.223 121.814 0.409 RESID 164 (D): C 175.122 175.122 175.492 -0.370 RESID 164 (D): CA 53.400 53.400 54.913 -1.513 RESID 164 (D): CB 41.200 41.200 41.564 -0.364 RESID 164 (D): H 8.356 8.356 8.493 -0.137 RESID 167 (S): C 172.472 172.472 174.190 -1.718 RESID 167 (S): CA 56.760 56.760 58.489 -1.729 RESID 168 (S): N 115.939 115.939 116.907 -0.968 RESID 168 (S): C 173.318 173.318 173.471 -0.153 RESID 168 (S): CA 56.763 56.763 57.873 -1.110 RESID 168 (S): CB 65.286 65.286 64.456 0.830 RESID 168 (S): H 8.678 8.678 8.749 -0.071 RESID 169 (S): C 172.500 172.500 173.291 -0.791 RESID 169 (S): CA 56.569 56.569 57.672 -1.103 RESID 169 (S): CB 65.738 65.738 64.040 1.698 RESID 170 (Q): N 122.951 122.951 121.588 1.363 RESID 170 (Q): C 174.697 174.697 173.821 0.876 RESID 170 (Q): CA 54.038 54.038 54.492 -0.454 RESID 170 (Q): CB 32.383 32.383 33.027 -0.644 RESID 170 (Q): H 8.745 8.745 7.833 0.912 RESID 171 (F): N 125.628 125.628 121.320 4.308 RESID 171 (F): C 174.628 174.628 173.879 0.749 RESID 171 (F): CA 56.200 56.200 56.522 -0.322 RESID 171 (F): CB 41.552 41.552 42.814 -1.262 RESID 171 (F): H 7.771 7.771 8.441 -0.670 RESID 172 (Y): N 121.558 121.558 120.377 1.181 RESID 172 (Y): C 171.727 171.727 173.915 -2.188 RESID 172 (Y): CA 56.046 56.046 57.241 -1.195 RESID 172 (Y): CB 42.439 42.439 42.225 0.214 RESID 172 (Y): H 8.696 8.696 7.917 0.779 RESID 173 (L): N 119.230 119.230 127.154 -7.924 RESID 173 (L): C 176.352 176.352 174.778 1.574 RESID 173 (L): CA 52.743 52.743 55.161 -2.418 RESID 173 (L): CB 46.537 46.537 46.751 -0.214 RESID 173 (L): H 8.971 8.971 8.248 0.723 RESID 174 (G): N 107.248 107.248 111.302 -4.054 RESID 174 (G): C 170.680 170.680 171.937 -1.257 RESID 174 (G): CA 44.920 44.920 46.276 -1.356 RESID 174 (G): H 9.085 9.085 9.002 0.083 RESID 175 (A): N 121.461 121.461 121.429 0.032 RESID 175 (A): C 174.546 174.546 175.036 -0.490 RESID 175 (A): CA 50.312 50.312 50.326 -0.014 RESID 175 (A): CB 21.643 21.643 22.827 -1.184 RESID 175 (A): H 8.575 8.575 7.991 0.584 RESID 176 (N): N 117.370 117.370 115.527 1.843 RESID 176 (N): C 173.370 173.370 173.465 -0.095 RESID 176 (N): CA 51.599 51.599 53.636 -2.037 RESID 176 (N): CB 41.957 41.957 40.759 1.198 RESID 176 (N): H 8.762 8.762 8.243 0.519 RESID 177 (Y): N 122.724 122.724 123.145 -0.421 RESID 177 (Y): C 173.924 173.924 176.056 -2.132 RESID 177 (Y): CA 56.438 56.438 57.511 -1.073 RESID 177 (Y): CB 42.401 42.401 39.505 2.896 RESID 177 (Y): H 9.570 9.570 9.390 0.180 RESID 178 (K): N 127.067 127.067 124.691 2.376 RESID 178 (K): C 174.336 174.336 175.421 -1.085 RESID 178 (K): CA 54.243 54.243 55.532 -1.289 RESID 178 (K): CB 33.951 33.951 33.300 0.651 RESID 178 (K): H 8.284 8.284 8.514 -0.230 N HA C CA CB H RESID 4 (N): 0.477 ----- 0.065 -1.425 -1.040 -0.031 RESID 5 (F): -0.919 ----- -0.896 0.236 0.512 0.035 RESID 6 (V): -3.729 ----- 0.080 -1.927 0.627 -0.162 RESID 7 (G): -5.072 ----- -1.061 0.467 ----- -0.235 RESID 8 (L): 1.149 ----- 0.860 -1.601 0.831 0.509 RESID 9 (T): -2.248 ----- 0.700 -1.895 0.014 1.408 RESID 10 (W): -5.565 ----- -0.569 0.334 -1.992 0.342 RESID 11 (G): 1.354 ----- -0.670 1.504 ----- -1.508 RESID 12 (E): -4.379 ----- -0.794 -1.960 0.676 -0.597 RESID 13 (T): 1.613 ----- -0.074 -1.348 -0.087 0.205 RESID 14 (S): 1.768 ----- -0.001 -1.286 0.023 0.721 RESID 15 (N): 3.848 ----- 0.186 -1.900 0.926 0.240 RESID 16 (N): 0.439 ----- 0.053 -0.576 -1.012 0.076 RESID 21 (K): ----- ----- 0.564 -1.241 ----- ----- RESID 22 (S): 3.800 ----- 1.318 -0.433 -0.119 -0.189 RESID 23 (L): -1.477 ----- 1.736 -0.492 -0.914 0.183 RESID 24 (N): -2.843 ----- 1.008 -0.907 -0.573 -0.379 RESID 25 (R): 0.343 ----- 0.937 0.555 0.025 -0.406 RESID 26 (N): -0.047 ----- -0.261 -0.230 -1.151 -0.091 RESID 27 (L): 1.109 ----- 0.483 -0.150 0.237 -0.349 RESID 28 (N): 0.437 ----- -0.373 0.072 -1.218 0.359 RESID 29 (S): -3.710 ----- -0.613 -3.475 0.336 -0.829 RESID 30 (P): ----- ----- 0.698 0.988 -0.532 ----- RESID 31 (N): 1.780 ----- 0.702 -0.376 -0.756 -0.103 RESID 32 (L): 2.530 ----- 0.849 -0.133 -0.798 -0.471 RESID 33 (D): -1.916 ----- -0.639 -0.760 -0.469 -0.540 RESID 34 (K): -0.281 ----- -0.574 -0.620 -0.074 -0.232 RESID 35 (V): 3.180 ----- 0.819 -0.584 0.997 -0.189 RESID 36 (I): 6.933 ----- 0.076 -0.781 1.583 0.117 RESID 37 (D): -0.393 ----- 0.840 -0.371 -1.534 -0.006 RESID 38 (N): -0.833 ----- 0.086 0.063 -2.436 0.092 RESID 39 (T): 1.396 ----- 1.103 -0.244 -0.021 -0.103 RESID 40 (G): 4.704 ----- 0.080 1.469 ----- 0.949 RESID 41 (T): 6.582 ----- -0.969 0.723 1.550 0.206 RESID 42 (W): 2.394 ----- 0.151 0.662 -0.206 -0.331 RESID 43 (G): 3.895 ----- 0.223 -0.964 ----- 1.137 RESID 44 (I): -1.079 ----- -1.339 -1.700 0.298 1.147 RESID 45 (R): -0.826 ----- 0.360 -1.925 -0.716 -0.321 RESID 46 (A): -8.526 ----- 0.846 -1.505 -0.134 -0.090 RESID 47 (G): -2.230 ----- 0.276 0.585 ----- -0.973 RESID 48 (Q): 0.510 ----- -0.814 0.099 1.684 0.587 RESID 49 (Q): -1.598 ----- -1.464 -1.714 -0.573 -0.053 RESID 50 (F): 1.886 ----- -0.550 -1.613 -2.700 -0.727 RESID 51 (E): 0.867 ----- 1.951 1.296 -1.274 0.387 RESID 52 (Q): -5.942 ----- 1.320 1.236 -1.078 -0.397 RESID 53 (G): 4.690 ----- -2.871 -0.385 ----- -0.851 RESID 54 (R): -7.547 ----- -1.732 -1.420 -3.714 -0.873 RESID 55 (Y): -8.159 ----- 0.828 -0.428 -1.915 -0.448 RESID 56 (Y): -3.875 ----- 0.477 -1.485 -1.473 0.338 RESID 57 (A): -0.859 ----- -0.922 -1.214 -0.524 0.124 RESID 58 (T): 3.108 ----- -0.378 1.152 0.788 0.154 RESID 59 (Y): 0.532 ----- -0.815 -2.227 3.119 0.480 RESID 60 (E): 1.769 ----- -1.297 -1.566 0.319 -0.829 RESID 61 (N): -1.465 ----- 0.148 -1.249 ----- -0.165 RESID 62 (I): ----- ----- -1.296 0.858 2.016 ----- RESID 63 (S): 0.289 ----- -0.395 -0.873 -0.641 -0.150 RESID 64 (D): 0.565 ----- 1.159 -0.986 1.366 -0.095 RESID 65 (T): 3.980 ----- 0.135 0.962 -1.740 0.989 RESID 66 (S): 3.559 ----- ----- -0.065 0.113 -0.020 RESID 67 (S): ----- ----- -0.387 -1.624 ----- ----- RESID 68 (G): 1.973 ----- -0.250 0.307 ----- 0.126 RESID 69 (N): -1.947 ----- -0.647 0.028 0.214 -0.435 RESID 73 (Q): ----- ----- -0.957 -1.645 ----- ----- RESID 74 (Q): 2.709 ----- -0.098 -1.758 -0.044 0.437 RESID 75 (N): -1.685 ----- 0.688 -2.696 -1.032 0.083 RESID 76 (L): -2.370 ----- -0.628 -0.233 0.432 0.482 RESID 77 (L): 1.978 ----- -0.192 -1.452 -1.165 1.304 RESID 78 (G): -1.343 ----- -1.160 0.364 ----- 0.001 RESID 79 (S): -3.752 ----- -0.861 -0.666 1.443 -0.121 RESID 80 (Y): -5.870 ----- 0.691 0.491 1.373 -1.010 RESID 81 (D): -1.789 ----- 0.614 -0.031 0.489 -0.560 RESID 82 (A): 0.844 ----- 0.811 -0.985 0.457 0.742 RESID 83 (F): -5.229 ----- 2.286 -3.270 0.632 -0.993 RESID 84 (L): 1.187 ----- -1.124 0.310 -0.826 0.771 RESID 85 (P): ----- ----- -0.172 0.253 0.093 ----- RESID 86 (I): -6.401 ----- -0.152 0.502 3.740 -0.164 RESID 87 (G): -3.624 ----- 0.307 0.059 ----- -0.572 RESID 88 (D): -0.178 ----- -0.669 -1.467 -1.732 -0.054 RESID 89 (N): -1.309 ----- 1.122 0.036 -1.275 0.560 RESID 90 (N): -1.312 ----- 0.614 -0.031 0.216 -0.265 RESID 91 (T): 7.053 ----- 0.436 1.322 -4.133 0.057 RESID 92 (K): 0.045 ----- -0.887 -0.676 0.472 0.646 RESID 93 (L): -5.495 ----- 0.355 -1.300 1.569 0.498 RESID 94 (F): -1.808 ----- -1.899 0.429 1.780 0.860 RESID 95 (G): -1.217 ----- -0.713 -1.108 ----- 0.097 RESID 96 (G): 0.104 ----- -0.180 0.902 ----- 0.156 RESID 97 (A): -3.903 ----- 1.618 -0.788 0.775 -0.665 RESID 98 (T): 8.733 ----- -1.111 0.917 1.001 0.247 RESID 99 (L): 3.108 ----- 0.340 -1.975 0.694 0.553 RESID 100 (G): -3.705 ----- -2.104 1.976 ----- 0.126 RESID 101 (L): 2.940 ----- 0.240 -1.467 -0.117 0.240 RESID 102 (V): -4.212 ----- 0.058 -0.470 1.585 -0.259 RESID 103 (K): -3.318 ----- 0.609 -1.257 1.930 0.831 RESID 104 (L): 3.641 ----- 0.392 -0.527 -1.493 0.891 RESID 105 (E): ----- ----- -0.605 -0.901 0.683 ----- RESID 106 (Q): 0.522 ----- -0.383 -0.509 -0.800 0.126 RESID 107 (D): 2.840 ----- -0.249 -0.739 0.260 -0.315 RESID 108 (G): 3.500 ----- 0.751 0.433 ----- 0.315 RESID 109 (K): -3.114 ----- -0.755 -0.244 -1.275 -0.496 RESID 110 (G): -0.113 ----- -1.445 -0.572 ----- -0.118 RESID 111 (F): -1.433 ----- -0.887 0.367 -0.850 -0.187 RESID 112 (K): -1.314 ----- -0.316 -0.212 0.953 -0.314 RESID 113 (R): -0.850 ----- 1.279 -0.324 -1.396 0.017 RESID 114 (D): 2.605 ----- 0.016 -0.285 -0.779 -0.169 RESID 115 (S): -3.265 ----- -0.704 -2.202 1.824 -0.202 RESID 116 (D): -4.735 ----- 0.138 0.089 2.692 0.074 RESID 117 (V): -0.417 ----- -0.682 -0.119 0.517 0.369 RESID 118 (G): -3.145 ----- -0.109 -0.882 ----- 0.918 RESID 119 (Y): -0.485 ----- 0.052 -1.614 2.084 -0.217 RESID 120 (A): -3.351 ----- -0.248 -0.742 1.753 0.414 RESID 121 (A): -5.865 ----- 0.359 -1.976 0.747 0.108 RESID 122 (G): -0.142 ----- -1.035 0.799 ----- 0.759 RESID 123 (L): -0.513 ----- -0.067 -0.705 1.413 0.278 RESID 124 (Q): -4.977 ----- 0.219 -1.126 -5.463 -0.093 RESID 125 (A): -4.376 ----- 0.649 -1.579 0.587 0.255 RESID 126 (G): -3.107 ----- -1.044 1.176 ----- 0.577 RESID 127 (I): 3.049 ----- -1.812 -1.974 0.868 0.096 RESID 128 (L): 0.534 ----- -2.543 -0.512 3.557 1.015 RESID 129 (Q): 1.358 ----- 0.207 -1.468 -0.085 0.237 RESID 130 (E): 3.836 ----- 1.334 0.592 -4.101 -0.190 RESID 131 (L): 0.426 ----- -0.702 -0.556 -0.115 -0.106 RESID 132 (S): 1.607 ----- 0.589 -1.706 1.627 0.259 RESID 133 (K): ----- ----- 1.073 1.515 0.007 ----- RESID 134 (N): -7.312 ----- 0.073 0.250 -0.216 -0.791 RESID 135 (A): 1.286 ----- 1.508 -0.287 1.649 -0.275 RESID 136 (S): 0.896 ----- -0.285 -0.243 -0.013 0.773 RESID 137 (I): -7.399 ----- 0.047 -1.172 0.532 -0.512 RESID 138 (E): -5.492 ----- -1.471 -0.366 1.674 0.561 RESID 139 (G): -0.558 ----- -0.854 -0.799 ----- 0.330 RESID 140 (G): -0.294 ----- -2.538 -0.239 ----- -0.609 RESID 141 (Y): -1.380 ----- -0.213 -1.327 -0.345 -0.099 RESID 142 (R): 3.566 ----- -0.034 -1.178 -0.933 0.754 RESID 143 (Y): 4.686 ----- -1.991 0.104 1.638 -0.297 RESID 144 (L): 1.540 ----- -0.458 -1.282 1.407 -0.481 RESID 145 (R): -0.344 ----- 0.911 -1.244 -2.278 0.169 RESID 146 (T): ----- ----- -1.683 -1.784 -0.188 ----- RESID 147 (N): -4.225 ----- 1.317 -1.597 -3.031 -0.072 RESID 148 (A): -1.759 ----- -0.720 0.006 -0.559 0.035 RESID 149 (S): -3.782 ----- -0.885 -0.959 0.547 0.242 RESID 150 (T): 2.598 ----- -0.320 -0.863 -0.267 -0.024 RESID 151 (E): -0.030 ----- 0.326 -0.920 -0.176 -0.053 RESID 152 (M): 0.259 ----- 0.317 0.214 -0.184 0.146 RESID 153 (T): 1.489 ----- 0.527 0.008 0.196 0.516 RESID 156 (G): ----- ----- 1.271 0.250 ----- ----- RESID 157 (G): 0.803 ----- -0.367 -0.386 ----- -0.069 RESID 158 (N): -1.191 ----- 1.232 -0.637 0.150 -0.307 RESID 159 (K): -0.788 ----- 0.873 1.013 -2.131 0.137 RESID 160 (L): -0.366 ----- 0.125 0.252 1.644 -0.396 RESID 161 (G): -4.465 ----- -0.133 -0.193 ----- -0.481 RESID 162 (S): 0.579 ----- 0.661 -0.997 -0.669 -0.040 RESID 163 (L): -2.471 ----- -0.094 -1.117 0.170 -0.310 RESID 164 (D): 0.409 ----- -0.370 -1.513 -0.364 -0.137 RESID 167 (S): ----- ----- -1.718 -1.729 ----- ----- RESID 168 (S): -0.968 ----- -0.153 -1.110 0.830 -0.071 RESID 169 (S): ----- ----- -0.791 -1.103 1.698 ----- RESID 170 (Q): 1.363 ----- 0.876 -0.454 -0.644 0.912 RESID 171 (F): 4.308 ----- 0.749 -0.322 -1.262 -0.670 RESID 172 (Y): 1.181 ----- -2.188 -1.195 0.214 0.779 RESID 173 (L): -7.924 ----- 1.574 -2.418 -0.214 0.723 RESID 174 (G): -4.054 ----- -1.257 -1.356 ----- 0.083 RESID 175 (A): 0.032 ----- -0.490 -0.014 -1.184 0.584 RESID 176 (N): 1.843 ----- -0.095 -2.037 1.198 0.519 RESID 177 (Y): -0.421 ----- -2.132 -1.073 2.896 0.180 RESID 178 (K): 2.376 ----- -1.085 -1.289 0.651 -0.230 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 153 Average Difference: 0.512 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 164 Average Difference: 0.116 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 165 Average Difference: 0.597 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 137 Average Difference: 0.005 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 153 Average Difference: -0.049 +/- 0.506 ppm