For BMRB entry 19637: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 117.257 1.957 RESID 2 (H): C 171.081 171.081 173.714 -2.633 RESID 2 (H): CA 52.288 52.288 54.844 -2.556 RESID 2 (H): CB 23.296 23.296 30.026 -6.730 RESID 2 (H): H 8.422 8.422 7.809 0.613 RESID 3 (E): N 113.500 113.500 116.781 -3.281 RESID 3 (E): C 174.619 174.619 174.590 0.029 RESID 3 (E): CA 53.662 53.662 55.576 -1.914 RESID 3 (E): CB 29.415 29.415 31.022 -1.607 RESID 3 (E): H 6.642 6.642 7.439 -0.797 RESID 4 (A): N 120.680 120.680 123.000 -2.320 RESID 4 (A): C 178.439 178.439 177.672 0.767 RESID 4 (A): CA 52.376 52.376 52.798 -0.422 RESID 4 (A): CB 17.443 17.443 17.708 -0.265 RESID 4 (A): H 8.701 8.701 8.190 0.511 RESID 5 (G): N 112.786 112.786 109.475 3.311 RESID 5 (G): C 173.309 173.309 173.955 -0.646 RESID 5 (G): CA 43.553 43.553 44.863 -1.310 RESID 5 (G): H 9.294 9.294 7.904 1.390 RESID 6 (E): N 121.755 121.755 119.763 1.992 RESID 6 (E): C 173.693 173.693 174.925 -1.232 RESID 6 (E): CA 56.018 56.018 56.172 -0.154 RESID 6 (E): CB 31.188 31.188 30.397 0.791 RESID 6 (E): H 7.955 7.955 7.920 0.035 RESID 7 (F): N 124.802 124.802 121.669 3.133 RESID 7 (F): C 174.039 174.039 174.573 -0.534 RESID 7 (F): CA 54.333 54.333 55.063 -0.730 RESID 7 (F): CB 41.741 41.741 40.486 1.255 RESID 7 (F): H 8.648 8.648 7.855 0.793 RESID 8 (F): N 121.132 121.132 125.572 -4.440 RESID 8 (F): C 171.861 171.861 173.853 -1.992 RESID 8 (F): CA 54.549 54.549 57.111 -2.562 RESID 8 (F): CB 40.677 40.677 43.578 -2.901 RESID 8 (F): H 8.574 8.574 9.286 -0.712 RESID 9 (M): N 120.391 120.391 125.076 -4.685 RESID 9 (M): C 174.166 174.166 174.127 0.039 RESID 9 (M): CA 52.199 52.199 54.453 -2.254 RESID 9 (M): CB 37.307 37.307 35.580 1.727 RESID 9 (M): H 8.541 8.541 8.989 -0.448 RESID 10 (R): N 117.892 117.892 122.967 -5.075 RESID 10 (R): C 175.289 175.289 175.401 -0.112 RESID 10 (R): CA 53.446 53.446 53.445 0.001 RESID 10 (R): CB 31.366 31.366 34.623 -3.257 RESID 10 (R): H 8.357 8.357 9.091 -0.734 RESID 11 (A): N 119.664 119.664 121.723 -2.059 RESID 11 (A): C 176.057 176.057 176.621 -0.564 RESID 11 (A): CA 49.632 49.632 50.695 -1.063 RESID 11 (A): CB 21.518 21.518 20.566 0.952 RESID 11 (A): H 9.154 9.154 8.127 1.027 RESID 12 (G): N 106.262 106.262 107.582 -1.320 RESID 12 (G): C 172.068 172.068 173.968 -1.900 RESID 12 (G): CA 45.149 45.149 44.537 0.612 RESID 12 (G): H 8.655 8.655 8.274 0.381 RESID 13 (S): N 116.893 116.893 119.813 -2.920 RESID 13 (S): C 173.604 173.604 172.806 0.798 RESID 13 (S): CA 56.367 56.367 57.743 -1.377 RESID 13 (S): CB 64.087 64.087 62.602 1.484 RESID 13 (S): H 8.644 8.644 7.609 1.035 RESID 14 (A): N 125.234 125.234 127.602 -2.368 RESID 14 (A): CA 49.627 49.627 49.989 -0.362 RESID 14 (A): CB 18.330 18.330 19.924 -1.594 RESID 14 (A): H 9.120 9.120 7.709 1.411 RESID 15 (T): N 121.303 121.303 122.782 -1.479 RESID 15 (T): C 175.230 175.230 173.810 1.420 RESID 15 (T): CA 60.895 60.895 62.570 -1.675 RESID 15 (T): CB 70.029 70.029 69.273 0.756 RESID 15 (T): H 9.351 9.351 8.672 0.679 RESID 16 (V): N 126.781 126.781 126.261 0.520 RESID 16 (V): C 174.432 174.432 174.807 -0.375 RESID 16 (V): CA 60.806 60.806 61.168 -0.362 RESID 16 (V): CB 30.922 30.922 33.522 -2.599 RESID 16 (V): H 9.110 9.110 8.258 0.852 RESID 17 (R): N 129.806 129.806 128.993 0.813 RESID 17 (R): C 173.440 173.440 174.475 -1.035 RESID 17 (R): CA 51.407 51.407 52.702 -1.295 RESID 17 (R): CB 30.302 30.302 31.395 -1.093 RESID 17 (R): H 9.325 9.325 8.410 0.915 RESID 19 (T): N 114.402 114.402 117.130 -2.728 RESID 19 (T): CA 61.022 61.022 62.161 -1.139 RESID 19 (T): CB 69.142 69.142 68.861 0.282 RESID 19 (T): H 8.021 8.021 8.450 -0.429 RESID 20 (E): N 123.598 123.598 120.426 3.172 RESID 20 (E): C 177.007 177.007 176.720 0.287 RESID 20 (E): CA 55.480 55.480 55.867 -0.387 RESID 20 (E): CB 28.794 28.794 30.766 -1.972 RESID 20 (E): H 8.601 8.601 8.108 0.493 RESID 21 (G): N 110.237 110.237 108.294 1.943 RESID 21 (G): C 174.077 174.077 173.592 0.485 RESID 21 (G): CA 44.661 44.661 45.333 -0.672 RESID 21 (G): H 8.530 8.530 8.753 -0.223 RESID 22 (A): N 123.476 123.476 122.577 0.899 RESID 22 (A): C 178.158 178.158 177.012 1.146 RESID 22 (A): CA 51.755 51.755 51.886 -0.131 RESID 22 (A): CB 17.778 17.778 19.984 -2.206 RESID 22 (A): H 8.279 8.279 8.334 -0.055 RESID 23 (G): N 107.265 107.265 107.204 0.061 RESID 23 (G): C 174.727 174.727 173.556 1.171 RESID 23 (G): CA 44.440 44.440 45.206 -0.766 RESID 23 (G): H 8.452 8.452 8.487 -0.035 RESID 24 (G): N 108.306 108.306 108.284 0.022 RESID 24 (G): C 174.786 174.786 174.386 0.400 RESID 24 (G): CA 44.440 44.440 45.759 -1.319 RESID 24 (G): H 8.221 8.221 8.248 -0.027 RESID 25 (T): N 114.381 114.381 113.647 0.734 RESID 25 (T): C 175.170 175.170 174.763 0.407 RESID 25 (T): CA 61.599 61.599 62.220 -0.621 RESID 25 (T): CB 68.521 68.521 69.800 -1.280 RESID 25 (T): H 8.213 8.213 8.294 -0.081 RESID 26 (L): N 123.038 123.038 119.287 3.751 RESID 26 (L): C 177.918 177.918 175.351 2.567 RESID 26 (L): CA 54.682 54.682 55.071 -0.389 RESID 26 (L): CB 40.145 40.145 42.035 -1.890 RESID 26 (L): H 8.425 8.425 8.050 0.375 RESID 27 (G): N 108.786 108.786 108.211 0.575 RESID 27 (G): C 175.023 175.023 172.730 2.293 RESID 27 (G): CA 44.839 44.839 45.340 -0.501 RESID 27 (G): H 8.260 8.260 7.941 0.319 RESID 28 (S): N 116.175 116.175 115.306 0.869 RESID 28 (S): CA 58.140 58.140 58.818 -0.678 RESID 28 (S): CB 62.846 62.846 62.979 -0.133 RESID 28 (S): H 8.330 8.330 8.319 0.011 RESID 29 (L): N 122.260 122.260 121.410 0.850 RESID 29 (L): C 177.512 177.512 175.585 1.927 RESID 29 (L): CA 54.416 54.416 55.132 -0.716 RESID 29 (L): CB 40.322 40.322 42.990 -2.668 RESID 29 (L): H 8.157 8.157 8.095 0.062 RESID 30 (G): N 107.575 107.575 109.452 -1.877 RESID 30 (G): C 174.225 174.225 174.929 -0.704 RESID 30 (G): CA 44.528 44.528 44.934 -0.407 RESID 30 (G): H 8.144 8.144 8.570 -0.426 RESID 31 (G): N 107.996 107.996 107.163 0.833 RESID 31 (G): C 173.664 173.664 173.689 -0.025 RESID 31 (G): CA 44.218 44.218 44.828 -0.610 RESID 31 (G): H 8.044 8.044 8.045 -0.001 RESID 32 (F): N 119.248 119.248 120.010 -0.762 RESID 32 (F): C 175.495 175.495 173.986 1.509 RESID 32 (F): CA 56.373 56.373 55.798 0.575 RESID 32 (F): CB 39.258 39.258 41.599 -2.341 RESID 32 (F): H 8.181 8.181 7.863 0.318 RESID 33 (S): N 117.720 117.720 117.730 -0.010 RESID 33 (S): C 173.368 173.368 172.911 0.457 RESID 33 (S): CA 55.746 55.746 58.751 -3.005 RESID 33 (S): CB 64.265 64.265 64.422 -0.157 RESID 33 (S): H 8.771 8.771 8.986 -0.215 RESID 34 (V): N 123.007 123.007 124.791 -1.784 RESID 34 (V): CA 59.426 59.426 60.716 -1.290 RESID 34 (V): CB 32.785 32.785 35.118 -2.333 RESID 34 (V): H 8.525 8.525 8.311 0.214 RESID 35 (T): N 115.459 115.459 120.485 -5.026 RESID 35 (T): CA 61.200 61.200 61.643 -0.443 RESID 35 (T): CB 69.851 69.851 69.715 0.136 RESID 35 (T): H 8.147 8.147 8.271 -0.124 RESID 36 (N): N 118.274 118.274 120.254 -1.980 RESID 36 (N): CA 51.407 51.407 52.818 -1.411 RESID 36 (N): CB 38.105 38.105 39.091 -0.986 RESID 36 (N): H 8.719 8.719 8.527 0.192 RESID 37 (N): N 115.657 115.657 121.660 -6.003 RESID 37 (N): CA 54.865 54.865 54.300 0.565 RESID 37 (N): CB 44.312 44.312 40.259 4.053 RESID 37 (N): H 8.432 8.432 8.504 -0.072 RESID 38 (T): N 122.444 122.444 117.713 4.731 RESID 38 (T): CA 61.288 61.288 62.411 -1.123 RESID 38 (T): CB 69.142 69.142 68.852 0.290 RESID 38 (T): H 8.095 8.095 8.433 -0.338 RESID 40 (L): N 120.457 120.457 122.098 -1.641 RESID 40 (L): CA 54.327 54.327 55.466 -1.139 RESID 40 (L): CB 41.218 41.218 43.339 -2.120 RESID 40 (L): H 6.902 6.902 7.864 -0.963 RESID 41 (G): N 111.223 111.223 109.105 2.118 RESID 41 (G): C 171.034 171.034 172.386 -1.352 RESID 41 (G): CA 42.843 42.843 44.646 -1.803 RESID 41 (G): H 8.978 8.978 7.994 0.984 RESID 42 (L): N 122.123 122.123 116.502 5.621 RESID 42 (L): C 175.350 175.350 175.133 0.217 RESID 42 (L): CA 52.155 52.155 54.938 -2.783 RESID 42 (L): CB 45.377 45.377 45.630 -0.253 RESID 42 (L): H 8.679 8.679 8.982 -0.303 RESID 43 (T): N 109.917 109.917 114.737 -4.820 RESID 43 (T): C 173.516 173.516 173.544 -0.028 RESID 43 (T): CA 58.057 58.057 60.814 -2.757 RESID 43 (T): CB 70.029 70.029 71.691 -1.661 RESID 43 (T): H 8.792 8.792 8.940 -0.148 RESID 44 (F): N 118.699 118.699 124.834 -6.135 RESID 44 (F): C 173.917 173.917 173.581 0.336 RESID 44 (F): CA 55.480 55.480 56.498 -1.018 RESID 44 (F): CB 40.765 40.765 41.787 -1.022 RESID 44 (F): H 8.566 8.566 9.060 -0.494 RESID 45 (T): N 118.229 118.229 122.247 -4.018 RESID 45 (T): C 170.886 170.886 172.517 -1.631 RESID 45 (T): CA 60.097 60.097 60.115 -0.018 RESID 45 (T): CB 68.433 68.433 70.715 -2.282 RESID 45 (T): H 7.903 7.903 9.158 -1.255 RESID 46 (Y): N 124.450 124.450 127.659 -3.209 RESID 46 (Y): C 174.254 174.254 173.320 0.934 RESID 46 (Y): CA 54.150 54.150 56.314 -2.164 RESID 46 (Y): CB 42.273 42.273 42.201 0.072 RESID 46 (Y): H 8.941 8.941 8.786 0.155 RESID 47 (M): N 123.598 123.598 125.450 -1.852 RESID 47 (M): C 175.082 175.082 174.764 0.318 RESID 47 (M): CA 50.425 50.425 54.613 -4.188 RESID 47 (M): CB 26.222 26.222 35.253 -9.031 RESID 47 (M): H 7.798 7.798 8.208 -0.410 RESID 48 (A): N 129.975 129.975 125.547 4.428 RESID 48 (A): C 178.568 178.568 177.364 1.204 RESID 48 (A): CA 53.305 53.305 53.894 -0.589 RESID 48 (A): CB 17.712 17.712 19.598 -1.886 RESID 48 (A): H 8.717 8.717 8.626 0.091 RESID 49 (T): N 106.011 106.011 111.419 -5.408 RESID 49 (T): C 171.950 171.950 172.773 -0.823 RESID 49 (T): CA 57.786 57.786 62.981 -5.195 RESID 49 (T): CB 70.535 70.535 67.970 2.565 RESID 49 (T): H 8.072 8.072 7.796 0.276 RESID 50 (D): N 114.062 114.062 123.290 -9.228 RESID 50 (D): C 175.318 175.318 175.132 0.186 RESID 50 (D): CA 54.776 54.776 54.485 0.291 RESID 50 (D): CB 39.790 39.790 40.789 -0.999 RESID 50 (D): H 8.390 8.390 8.261 0.129 RESID 51 (N): N 111.850 111.850 116.252 -4.402 RESID 51 (N): C 171.684 171.684 173.036 -1.352 RESID 51 (N): CA 54.416 54.416 54.037 0.379 RESID 51 (N): CB 40.233 40.233 37.660 2.573 RESID 51 (N): H 7.887 7.887 8.335 -0.448 RESID 52 (I): N 118.929 118.929 116.978 1.951 RESID 52 (I): C 175.495 175.495 173.494 2.001 RESID 52 (I): CA 59.648 59.648 59.013 0.635 RESID 52 (I): CB 37.484 37.484 40.876 -3.392 RESID 52 (I): H 7.707 7.707 7.361 0.346 RESID 53 (G): N 114.998 114.998 114.995 0.003 RESID 53 (G): C 171.536 171.536 171.863 -0.327 RESID 53 (G): CA 42.932 42.932 44.562 -1.630 RESID 53 (G): H 8.678 8.678 8.816 -0.138 RESID 54 (V): N 118.327 118.327 119.386 -1.059 RESID 54 (V): C 173.309 173.309 174.142 -0.833 RESID 54 (V): CA 59.648 59.648 61.189 -1.541 RESID 54 (V): CB 32.873 32.873 34.197 -1.324 RESID 54 (V): H 8.734 8.734 8.621 0.113 RESID 55 (E): N 126.907 126.907 127.987 -1.080 RESID 55 (E): C 173.575 173.575 174.914 -1.339 RESID 55 (E): CA 53.269 53.269 54.288 -1.018 RESID 55 (E): CB 34.727 34.727 32.475 2.252 RESID 55 (E): H 9.084 9.084 8.862 0.222 RESID 56 (L): N 126.739 126.739 128.315 -1.576 RESID 56 (L): C 174.786 174.786 175.635 -0.849 RESID 56 (L): CA 51.933 51.933 54.271 -2.338 RESID 56 (L): CB 45.022 45.022 43.288 1.734 RESID 56 (L): H 9.168 9.168 9.197 -0.029 RESID 57 (L): N 127.189 127.189 127.204 -0.015 RESID 57 (L): C 174.579 174.579 174.483 0.096 RESID 57 (L): CA 53.091 53.091 53.335 -0.244 RESID 57 (L): CB 43.160 43.160 44.700 -1.540 RESID 57 (L): H 9.174 9.174 8.893 0.281 RESID 58 (A): N 125.061 125.061 128.367 -3.306 RESID 58 (A): C 172.925 172.925 174.934 -2.009 RESID 58 (A): CA 48.924 48.924 50.971 -2.047 RESID 58 (A): CB 21.079 21.079 22.563 -1.484 RESID 58 (A): H 9.435 9.435 8.928 0.507 RESID 59 (A): N 116.911 116.911 124.662 -7.751 RESID 59 (A): C 176.248 176.248 176.362 -0.114 RESID 59 (A): CA 50.071 50.071 51.243 -1.172 RESID 59 (A): CB 19.659 19.659 21.130 -1.471 RESID 59 (A): H 6.833 6.833 8.236 -1.403 RESID 60 (T): N 105.771 105.771 113.830 -8.059 RESID 60 (T): C 170.975 170.975 173.512 -2.537 RESID 60 (T): CA 59.515 59.515 61.178 -1.663 RESID 60 (T): CB 63.487 63.487 68.372 -4.885 RESID 60 (T): H 7.718 7.718 8.367 -0.649 RESID 62 (F): N 122.473 122.473 124.094 -1.621 RESID 62 (F): C 174.934 174.934 175.664 -0.730 RESID 62 (F): CA 56.721 56.721 59.000 -2.279 RESID 62 (F): CB 39.613 39.613 40.387 -0.774 RESID 62 (F): H 8.251 8.251 8.277 -0.026 RESID 63 (R): N 118.016 118.016 125.779 -7.763 RESID 63 (R): C 174.423 174.423 174.391 0.032 RESID 63 (R): CA 52.648 52.648 55.083 -2.435 RESID 63 (R): CB 31.898 31.898 32.968 -1.070 RESID 63 (R): H 7.378 7.378 8.326 -0.948 RESID 64 (H): N 120.040 120.040 119.603 0.437 RESID 64 (H): CA 52.953 52.953 55.207 -2.254 RESID 64 (H): H 8.588 8.588 8.517 0.071 RESID 66 (I): N 122.668 122.668 121.268 1.400 RESID 66 (I): C 175.141 175.141 175.732 -0.591 RESID 66 (I): CA 57.963 57.963 62.242 -4.279 RESID 66 (I): CB 38.637 38.637 39.633 -0.996 RESID 66 (I): H 8.726 8.726 7.974 0.752 RESID 67 (G): N 114.948 114.948 115.360 -0.412 RESID 67 (G): C 172.570 172.570 173.655 -1.085 RESID 67 (G): CA 44.129 44.129 44.636 -0.507 RESID 67 (G): H 8.780 8.780 8.572 0.208 RESID 68 (T): N 106.079 106.079 113.934 -7.855 RESID 68 (T): C 175.574 175.574 175.836 -0.262 RESID 68 (T): CA 58.672 58.672 60.067 -1.395 RESID 68 (T): CB 71.270 71.270 70.386 0.884 RESID 68 (T): H 7.431 7.431 7.634 -0.203 RESID 69 (R): N 122.303 122.303 125.811 -3.508 RESID 69 (R): C 178.298 178.298 177.132 1.166 RESID 69 (R): CA 58.229 58.229 58.383 -0.154 RESID 69 (R): CB 28.173 28.173 29.949 -1.776 RESID 69 (R): H 8.783 8.783 8.878 -0.095 RESID 70 (A): N 117.681 117.681 120.803 -3.122 RESID 70 (A): C 179.281 179.281 178.845 0.436 RESID 70 (A): CA 53.269 53.269 54.586 -1.317 RESID 70 (A): CB 17.975 17.975 18.828 -0.853 RESID 70 (A): H 8.262 8.262 7.622 0.640 RESID 71 (T): N 105.486 105.486 111.310 -5.824 RESID 71 (T): C 176.136 176.136 175.590 0.546 RESID 71 (T): CA 60.895 60.895 62.033 -1.138 RESID 71 (T): CB 70.383 70.383 70.259 0.124 RESID 71 (T): H 7.473 7.473 7.655 -0.182 RESID 72 (G): N 111.099 111.099 111.600 -0.501 RESID 72 (G): C 175.052 175.052 173.782 1.270 RESID 72 (G): CA 44.046 44.046 45.153 -1.107 RESID 72 (G): H 8.194 8.194 7.913 0.281 RESID 73 (D): N 121.919 121.919 118.133 3.786 RESID 73 (D): C 177.889 177.889 174.991 2.898 RESID 73 (D): CA 55.042 55.042 55.586 -0.544 RESID 73 (D): CB 39.524 39.524 40.977 -1.453 RESID 73 (D): H 8.668 8.668 8.029 0.639 RESID 74 (I): N 117.113 117.113 121.929 -4.816 RESID 74 (I): C 175.013 175.013 173.801 1.212 RESID 74 (I): CA 59.914 59.914 62.169 -2.255 RESID 74 (I): CB 41.297 41.297 38.483 2.814 RESID 74 (I): H 9.327 9.327 8.285 1.042 RESID 75 (A): N 121.329 121.329 122.919 -1.590 RESID 75 (A): CA 50.425 50.425 50.857 -0.432 RESID 75 (A): CB 21.523 21.523 21.159 0.364 RESID 75 (A): H 8.086 8.086 7.539 0.547 RESID 76 (T): N 116.168 116.168 113.420 2.748 RESID 76 (T): C 173.043 173.043 172.917 0.126 RESID 76 (T): CA 60.540 60.540 61.298 -0.758 RESID 76 (T): CB 69.674 69.674 70.269 -0.595 RESID 76 (T): H 8.539 8.539 8.135 0.404 RESID 77 (V): N 117.996 117.996 120.957 -2.961 RESID 77 (V): C 174.964 174.964 173.295 1.669 RESID 77 (V): CA 57.348 57.348 60.253 -2.905 RESID 77 (V): CB 34.026 34.026 34.666 -0.640 RESID 77 (V): H 8.578 8.578 7.888 0.690 RESID 78 (H): N 116.541 116.541 124.421 -7.880 RESID 78 (H): C 173.634 173.634 173.779 -0.145 RESID 78 (H): CA 52.825 52.825 54.036 -1.211 RESID 78 (H): CB 29.947 29.947 31.997 -2.050 RESID 78 (H): H 7.822 7.822 8.132 -0.310 RESID 79 (H): N 113.176 113.176 121.073 -7.897 RESID 79 (H): C 173.841 173.841 174.384 -0.543 RESID 79 (H): CA 54.416 54.416 54.259 0.157 RESID 79 (H): CB 34.026 34.026 32.997 1.029 RESID 79 (H): H 7.912 7.912 8.527 -0.615 RESID 80 (L): N 118.153 118.153 122.256 -4.103 RESID 80 (L): C 177.821 177.821 175.731 2.090 RESID 80 (L): CA 50.159 50.159 52.631 -2.472 RESID 80 (L): CB 46.263 46.263 42.600 3.663 RESID 80 (L): H 8.205 8.205 8.566 -0.361 RESID 83 (T): N 115.326 115.326 116.288 -0.962 RESID 83 (T): C 171.362 171.362 172.839 -1.477 RESID 83 (T): CA 60.540 60.540 59.873 0.667 RESID 83 (T): CB 72.068 72.068 72.165 -0.097 RESID 83 (T): H 7.688 7.688 8.827 -1.139 RESID 84 (L): N 129.848 129.848 124.404 5.444 RESID 84 (L): C 174.373 174.373 175.723 -1.350 RESID 84 (L): CA 52.421 52.421 54.329 -1.908 RESID 84 (L): CB 44.756 44.756 44.725 0.031 RESID 84 (L): H 9.013 9.013 8.768 0.245 RESID 85 (M): N 121.374 121.374 124.032 -2.658 RESID 85 (M): C 175.407 175.407 175.170 0.237 RESID 85 (M): CA 52.421 52.421 54.111 -1.690 RESID 85 (M): CB 34.558 34.558 34.600 -0.042 RESID 85 (M): H 9.823 9.823 9.441 0.382 RESID 86 (A): N 123.689 123.689 127.050 -3.361 RESID 86 (A): C 176.205 176.205 175.984 0.221 RESID 86 (A): CA 49.805 49.805 51.735 -1.930 RESID 86 (A): CB 18.951 18.951 20.227 -1.276 RESID 86 (A): H 9.080 9.080 8.995 0.085 RESID 87 (Q): N 116.548 116.548 121.713 -5.165 RESID 87 (Q): C 175.495 175.495 174.087 1.408 RESID 87 (Q): CA 53.358 53.358 54.931 -1.573 RESID 87 (Q): CB 34.292 34.292 33.100 1.192 RESID 87 (Q): H 9.061 9.061 8.860 0.201 RESID 88 (W): N 119.609 119.609 128.439 -8.830 RESID 88 (W): C 174.727 174.727 173.726 1.001 RESID 88 (W): CA 54.954 54.954 56.113 -1.159 RESID 88 (W): CB 30.479 30.479 33.752 -3.273 RESID 88 (W): H 8.893 8.893 9.037 -0.144 RESID 89 (Y): N 124.849 124.849 126.482 -1.633 RESID 89 (Y): C 176.382 176.382 174.928 1.454 RESID 89 (Y): CA 55.042 55.042 58.447 -3.405 RESID 89 (Y): H 8.815 8.815 8.665 0.150 RESID 90 (F): N 122.137 122.137 125.642 -3.505 RESID 90 (F): C 176.304 176.304 175.674 0.630 RESID 90 (F): CA 57.821 57.821 57.546 0.275 RESID 90 (F): CB 38.460 38.460 40.377 -1.917 RESID 90 (F): H 9.171 9.171 8.584 0.588 RESID 91 (G): N 108.961 108.961 115.142 -6.181 RESID 91 (G): C 172.748 172.748 173.384 -0.636 RESID 91 (G): CA 44.331 44.331 45.180 -0.849 RESID 91 (G): H 9.342 9.342 8.554 0.788 RESID 92 (D): N 119.869 119.869 121.371 -1.502 RESID 92 (D): C 175.968 175.968 175.125 0.843 RESID 92 (D): CA 51.622 51.622 54.120 -2.498 RESID 92 (D): CB 41.563 41.563 42.873 -1.310 RESID 92 (D): H 8.612 8.612 8.164 0.448 RESID 93 (A): N 117.665 117.665 126.634 -8.969 RESID 93 (A): C 178.748 178.748 176.512 2.236 RESID 93 (A): CA 53.180 53.180 52.832 0.348 RESID 93 (A): CB 16.911 16.911 20.126 -3.215 RESID 93 (A): H 8.673 8.673 8.670 0.003 RESID 94 (S): N 115.062 115.062 115.238 -0.176 RESID 94 (S): C 175.348 175.348 172.808 2.540 RESID 94 (S): CA 58.185 58.185 58.477 -0.292 RESID 94 (S): CB 62.757 62.757 63.254 -0.497 RESID 94 (S): H 8.902 8.902 8.106 0.796 RESID 95 (S): N 120.754 120.754 119.601 1.153 RESID 95 (S): CA 58.451 58.451 57.468 0.983 RESID 95 (S): CB 62.580 62.580 64.419 -1.839 RESID 95 (S): H 7.922 7.922 8.021 -0.099 RESID 96 (K): N 120.924 120.924 119.828 1.096 RESID 96 (K): CA 54.599 54.599 57.540 -2.941 RESID 96 (K): CB 31.366 31.366 32.775 -1.409 RESID 96 (K): H 8.555 8.555 8.281 0.274 RESID 97 (F): N 117.773 117.773 113.909 3.864 RESID 97 (F): CA 54.688 54.688 55.148 -0.460 RESID 97 (F): CB 40.322 40.322 40.726 -0.404 RESID 97 (F): H 7.596 7.596 6.986 0.610 RESID 98 (R): N 120.982 120.982 121.240 -0.258 RESID 98 (R): C 173.047 173.047 174.429 -1.382 RESID 98 (R): CA 52.471 52.471 53.511 -1.040 RESID 98 (R): CB 31.632 31.632 31.336 0.296 RESID 98 (R): H 8.823 8.823 8.904 -0.081 RESID 100 (Y): N 117.775 117.775 112.199 5.576 RESID 100 (Y): C 173.047 173.047 173.176 -0.129 RESID 100 (Y): CA 54.954 54.954 56.823 -1.869 RESID 100 (Y): CB 39.524 39.524 37.828 1.696 RESID 100 (Y): H 8.885 8.885 8.295 0.590 RESID 101 (V): N 111.744 111.744 123.991 -12.247 RESID 101 (V): C 173.457 173.457 175.428 -1.971 RESID 101 (V): CA 57.105 57.105 62.013 -4.907 RESID 101 (V): CB 34.381 34.381 32.851 1.530 RESID 101 (V): H 8.365 8.365 8.668 -0.303 RESID 102 (G): N 108.300 108.300 115.162 -6.862 RESID 102 (G): C 171.241 171.241 171.844 -0.603 RESID 102 (G): CA 44.972 44.972 44.802 0.170 RESID 102 (G): H 8.271 8.271 8.973 -0.702 RESID 103 (A): N 120.836 120.836 121.602 -0.766 RESID 103 (A): C 175.614 175.614 175.426 0.188 RESID 103 (A): CA 49.833 49.833 51.526 -1.693 RESID 103 (A): CB 21.718 21.718 22.078 -0.360 RESID 103 (A): H 9.048 9.048 8.398 0.650 RESID 104 (G): N 107.477 107.477 110.507 -3.030 RESID 104 (G): C 171.832 171.832 173.311 -1.479 RESID 104 (G): CA 46.479 46.479 44.502 1.976 RESID 104 (G): H 8.661 8.661 8.701 -0.040 RESID 105 (I): N 118.575 118.575 126.820 -8.245 RESID 105 (I): C 172.275 172.275 175.122 -2.847 RESID 105 (I): CA 57.348 57.348 60.001 -2.652 RESID 105 (I): CB 41.652 41.652 40.311 1.341 RESID 105 (I): H 9.020 9.020 8.720 0.300 RESID 106 (N): N 123.879 123.879 125.542 -1.663 RESID 106 (N): C 171.418 171.418 174.045 -2.627 RESID 106 (N): CA 51.584 51.584 52.675 -1.091 RESID 106 (N): CB 40.854 40.854 40.102 0.752 RESID 106 (N): H 9.659 9.659 8.393 1.266 RESID 107 (Y): N 125.744 125.744 128.779 -3.035 RESID 107 (Y): C 173.073 173.073 175.190 -2.117 RESID 107 (Y): CA 54.504 54.504 58.069 -3.564 RESID 107 (Y): CB 40.854 40.854 37.991 2.863 RESID 107 (Y): H 8.273 8.273 8.563 -0.290 RESID 108 (T): N 119.337 119.337 125.813 -6.476 RESID 108 (T): C 172.457 172.457 173.646 -1.189 RESID 108 (T): CA 60.452 60.452 61.685 -1.233 RESID 108 (T): CB 69.319 69.319 69.918 -0.599 RESID 108 (T): H 8.446 8.446 8.485 -0.039 RESID 109 (T): N 118.655 118.655 120.391 -1.736 RESID 109 (T): C 171.625 171.625 172.703 -1.078 RESID 109 (T): CA 56.810 56.810 60.983 -4.173 RESID 109 (T): H 7.548 7.548 8.350 -0.802 RESID 112 (D): N 116.796 116.796 116.040 0.756 RESID 112 (D): C 175.490 175.490 175.168 0.322 RESID 112 (D): CA 53.884 53.884 52.817 1.067 RESID 112 (D): CB 37.662 37.662 42.173 -4.511 RESID 112 (D): H 8.995 8.995 8.291 0.704 RESID 113 (N): N 117.801 117.801 118.143 -0.342 RESID 113 (N): C 175.702 175.702 175.875 -0.173 RESID 113 (N): CA 50.736 50.736 53.393 -2.657 RESID 113 (N): CB 39.348 39.348 39.692 -0.344 RESID 113 (N): H 8.410 8.410 8.604 -0.194 RESID 114 (G): N 107.744 107.744 105.838 1.906 RESID 114 (G): C 171.979 171.979 173.579 -1.600 RESID 114 (G): CA 44.794 44.794 44.425 0.369 RESID 114 (G): H 8.557 8.557 7.926 0.631 RESID 115 (F): N 119.554 119.554 117.649 1.905 RESID 115 (F): C 176.192 176.192 174.076 2.116 RESID 115 (F): CA 57.490 57.490 57.773 -0.283 RESID 115 (F): CB 39.081 39.081 38.699 0.382 RESID 115 (F): H 8.607 8.607 7.189 1.418 RESID 116 (N): N 120.356 120.356 117.150 3.206 RESID 116 (N): C 175.407 175.407 175.888 -0.481 RESID 116 (N): CA 50.071 50.071 52.374 -2.303 RESID 116 (N): CB 37.041 37.041 41.390 -4.349 RESID 116 (N): H 8.240 8.240 8.448 -0.208 RESID 117 (D): N 117.610 117.610 120.062 -2.452 RESID 117 (D): C 178.298 178.298 177.950 0.348 RESID 117 (D): CA 57.348 57.348 58.118 -0.770 RESID 117 (D): CB 38.548 38.548 40.180 -1.632 RESID 117 (D): H 8.460 8.460 8.978 -0.518 RESID 118 (H): N 118.493 118.493 120.253 -1.760 RESID 118 (H): C 177.821 177.821 177.581 0.240 RESID 118 (H): CA 56.766 56.766 58.956 -2.190 RESID 118 (H): CB 26.727 26.727 29.629 -2.902 RESID 118 (H): H 8.185 8.185 8.288 -0.103 RESID 119 (G): N 107.937 107.937 107.204 0.733 RESID 119 (G): C 175.082 175.082 176.091 -1.009 RESID 119 (G): CA 46.612 46.612 46.997 -0.385 RESID 119 (G): H 8.788 8.788 8.796 -0.008 RESID 120 (K): N 122.898 122.898 121.983 0.915 RESID 120 (K): C 181.612 181.612 179.453 2.159 RESID 120 (K): CA 58.717 58.717 59.308 -0.591 RESID 120 (K): CB 30.656 30.656 32.182 -1.526 RESID 120 (K): H 8.890 8.890 8.496 0.394 RESID 121 (E): N 120.995 120.995 119.400 1.595 RESID 121 (E): C 177.327 177.327 177.077 0.250 RESID 121 (E): CA 57.653 57.653 58.659 -1.006 RESID 121 (E): CB 27.730 27.730 29.596 -1.866 RESID 121 (E): H 8.234 8.234 7.818 0.416 RESID 122 (A): N 119.811 119.811 119.083 0.728 RESID 122 (A): C 176.500 176.500 177.701 -1.201 RESID 122 (A): CA 51.042 51.042 51.519 -0.477 RESID 122 (A): CB 16.710 16.710 19.572 -2.862 RESID 122 (A): H 7.259 7.259 7.460 -0.201 RESID 123 (G): N 103.863 103.863 108.821 -4.958 RESID 123 (G): C 175.082 175.082 174.143 0.939 RESID 123 (G): CA 44.264 44.264 46.593 -2.329 RESID 123 (G): H 7.745 7.745 7.812 -0.067 RESID 124 (L): N 123.722 123.722 116.312 7.410 RESID 124 (L): C 176.293 176.293 175.744 0.549 RESID 124 (L): CA 53.269 53.269 53.309 -0.040 RESID 124 (L): CB 38.016 38.016 45.164 -7.149 RESID 124 (L): H 7.461 7.461 7.737 -0.276 RESID 125 (S): N 114.112 114.112 114.099 0.013 RESID 125 (S): C 173.250 173.250 174.697 -1.447 RESID 125 (S): CA 57.259 57.259 59.883 -2.624 RESID 125 (S): CB 65.684 65.684 63.648 2.036 RESID 125 (S): H 8.809 8.809 8.605 0.204 RESID 126 (D): N 117.817 117.817 118.027 -0.210 RESID 126 (D): C 174.107 174.107 176.327 -2.220 RESID 126 (D): CA 54.593 54.593 56.930 -2.337 RESID 126 (D): CB 38.726 38.726 39.735 -1.009 RESID 126 (D): H 9.035 9.035 8.794 0.241 RESID 127 (L): N 120.160 120.160 119.634 0.526 RESID 127 (L): C 176.726 176.726 178.968 -2.242 RESID 127 (L): CA 54.371 54.371 57.410 -3.039 RESID 127 (L): CB 40.322 40.322 40.948 -0.626 RESID 127 (L): H 8.109 8.109 8.182 -0.073 RESID 128 (S): N 120.909 120.909 111.195 9.714 RESID 128 (S): C 172.038 172.038 174.945 -2.907 RESID 128 (S): CA 57.120 57.120 60.038 -2.918 RESID 128 (S): CB 64.353 64.353 62.661 1.692 RESID 128 (S): H 9.499 9.499 7.800 1.699 RESID 129 (L): N 122.260 122.260 126.205 -3.945 RESID 129 (L): C 176.411 176.411 176.109 0.302 RESID 129 (L): CA 53.839 53.839 56.041 -2.202 RESID 129 (L): CB 42.539 42.539 40.715 1.824 RESID 129 (L): H 8.182 8.182 7.941 0.241 RESID 130 (K): N 122.490 122.490 125.647 -3.157 RESID 130 (K): C 176.754 176.754 175.121 1.633 RESID 130 (K): CA 55.042 55.042 54.413 0.630 RESID 130 (K): CB 32.518 32.518 36.026 -3.508 RESID 130 (K): H 7.536 7.536 8.279 -0.743 RESID 131 (D): N 123.217 123.217 118.628 4.589 RESID 131 (D): C 175.998 175.998 174.733 1.265 RESID 131 (D): CA 54.460 54.460 54.969 -0.509 RESID 131 (D): CB 40.233 40.233 41.107 -0.874 RESID 131 (D): H 8.782 8.782 8.523 0.259 RESID 132 (S): N 115.445 115.445 113.901 1.544 RESID 132 (S): C 171.920 171.920 172.139 -0.219 RESID 132 (S): CA 55.790 55.790 58.269 -2.479 RESID 132 (S): CB 64.087 64.087 65.586 -1.499 RESID 132 (S): H 9.016 9.016 8.314 0.702 RESID 133 (W): N 124.389 124.389 120.091 4.298 RESID 133 (W): C 178.243 178.243 177.025 1.218 RESID 133 (W): CA 55.309 55.309 55.956 -0.647 RESID 133 (W): CB 31.401 31.401 31.834 -0.433 RESID 133 (W): H 7.896 7.896 8.397 -0.501 RESID 134 (G): N 107.658 107.658 112.301 -4.643 RESID 134 (G): C 171.123 171.123 173.637 -2.514 RESID 134 (G): CA 44.750 44.750 44.093 0.657 RESID 134 (G): H 8.896 8.896 8.802 0.094 RESID 135 (A): N 122.244 122.244 126.541 -4.297 RESID 135 (A): C 174.875 174.875 175.943 -1.068 RESID 135 (A): CA 51.141 51.141 51.675 -0.534 RESID 135 (A): CB 19.306 19.306 20.008 -0.702 RESID 135 (A): H 8.946 8.946 7.630 1.316 RESID 136 (A): N 118.579 118.579 127.260 -8.681 RESID 136 (A): C 175.434 175.434 175.225 0.209 RESID 136 (A): CA 49.494 49.494 51.172 -1.678 RESID 136 (A): CB 23.207 23.207 22.241 0.967 RESID 136 (A): H 8.111 8.111 8.183 -0.072 RESID 137 (G): N 105.005 105.005 108.621 -3.616 RESID 137 (G): C 171.300 171.300 173.965 -2.665 RESID 137 (G): CA 43.182 43.182 45.049 -1.867 RESID 137 (G): H 8.933 8.933 8.505 0.428 RESID 138 (Q): N 115.695 115.695 120.837 -5.142 RESID 138 (Q): CA 53.263 53.263 54.597 -1.334 RESID 138 (Q): H 8.559 8.559 8.445 0.114 RESID 140 (G): N 110.307 110.307 106.771 3.536 RESID 140 (G): C 171.329 171.329 171.404 -0.075 RESID 140 (G): CA 44.617 44.617 44.116 0.501 RESID 140 (G): H 7.936 7.936 7.751 0.185 RESID 141 (V): N 112.233 112.233 114.213 -1.980 RESID 141 (V): C 171.979 171.979 173.733 -1.754 RESID 141 (V): CA 59.914 59.914 59.380 0.534 RESID 141 (V): CB 33.937 33.937 34.869 -0.932 RESID 141 (V): H 8.646 8.646 8.589 0.057 RESID 142 (D): N 122.520 122.520 126.220 -3.700 RESID 142 (D): C 175.259 175.259 174.686 0.573 RESID 142 (D): CA 51.711 51.711 52.523 -0.812 RESID 142 (D): CB 43.780 43.780 44.467 -0.687 RESID 142 (D): H 7.402 7.402 8.635 -1.233 RESID 143 (Y): N 122.331 122.331 124.555 -2.224 RESID 143 (Y): C 173.870 173.870 175.449 -1.579 RESID 143 (Y): CA 54.948 54.948 57.926 -2.978 RESID 143 (Y): CB 40.765 40.765 40.603 0.162 RESID 143 (Y): H 9.396 9.396 8.898 0.498 RESID 144 (L): N 130.341 130.341 124.261 6.080 RESID 144 (L): C 174.786 174.786 176.064 -1.278 RESID 144 (L): CA 55.524 55.524 55.149 0.375 RESID 144 (L): CB 40.677 40.677 40.311 0.366 RESID 144 (L): H 8.313 8.313 8.819 -0.506 RESID 145 (I): N 124.602 124.602 122.219 2.383 RESID 145 (I): C 177.593 177.593 176.614 0.979 RESID 145 (I): CA 60.097 60.097 62.826 -2.729 RESID 145 (I): CB 36.864 36.864 37.105 -0.242 RESID 145 (I): H 8.809 8.809 7.999 0.810 RESID 146 (N): N 118.348 118.348 116.069 2.279 RESID 146 (N): CA 51.318 51.318 51.972 -0.654 RESID 146 (N): CB 36.952 36.952 40.117 -3.165 RESID 146 (N): H 8.362 8.362 7.622 0.740 RESID 147 (R): N 113.940 113.940 118.181 -4.241 RESID 147 (R): C 176.470 176.470 175.786 0.684 RESID 147 (R): CA 58.584 58.584 57.087 1.496 RESID 147 (R): CB 28.705 28.705 30.885 -2.180 RESID 147 (R): H 8.072 8.072 8.287 -0.215 RESID 148 (D): N 112.938 112.938 116.911 -3.973 RESID 148 (D): C 174.373 174.373 174.656 -0.283 RESID 148 (D): CA 54.327 54.327 54.489 -0.162 RESID 148 (D): CB 42.628 42.628 42.320 0.308 RESID 148 (D): H 7.668 7.668 8.163 -0.495 RESID 149 (W): N 116.148 116.148 116.273 -0.125 RESID 149 (W): C 175.574 175.574 173.356 2.218 RESID 149 (W): CA 55.486 55.486 55.884 -0.398 RESID 149 (W): CB 31.720 31.720 30.026 1.694 RESID 149 (W): H 7.788 7.788 7.219 0.569 RESID 150 (L): N 118.106 118.106 119.385 -1.279 RESID 150 (L): C 175.141 175.141 175.406 -0.265 RESID 150 (L): CA 52.155 52.155 53.839 -1.684 RESID 150 (L): CB 44.401 44.401 44.970 -0.569 RESID 150 (L): H 9.306 9.306 9.143 0.163 RESID 151 (V): N 115.211 115.211 113.485 1.726 RESID 151 (V): C 173.524 173.524 174.178 -0.654 RESID 151 (V): CA 59.299 59.299 60.582 -1.283 RESID 151 (V): CB 33.849 33.849 34.315 -0.466 RESID 151 (V): H 9.293 9.293 8.828 0.465 RESID 152 (N): N 124.526 124.526 124.566 -0.040 RESID 152 (N): CA 51.755 51.755 53.212 -1.457 RESID 152 (N): CB 42.628 42.628 41.788 0.840 RESID 152 (N): H 8.893 8.893 9.183 -0.290 RESID 153 (M): N 118.533 118.533 123.364 -4.831 RESID 153 (M): C 173.987 173.987 174.281 -0.294 RESID 153 (M): CA 54.017 54.017 55.187 -1.170 RESID 153 (M): CB 36.243 36.243 36.172 0.070 RESID 153 (M): H 8.003 8.003 9.079 -1.076 RESID 154 (S): N 113.225 113.225 117.865 -4.640 RESID 154 (S): C 172.120 172.120 172.871 -0.751 RESID 154 (S): CA 56.550 56.550 57.906 -1.356 RESID 154 (S): CB 64.619 64.619 66.648 -2.030 RESID 154 (S): H 9.191 9.191 9.081 0.110 RESID 155 (V): N 119.543 119.543 114.513 5.030 RESID 155 (V): C 173.973 173.973 174.420 -0.447 RESID 155 (V): CA 59.382 59.382 61.312 -1.929 RESID 155 (V): H 9.190 9.190 8.360 0.830 RESID 156 (W): N 124.596 124.596 121.927 2.669 RESID 156 (W): C 175.237 175.237 175.063 0.174 RESID 156 (W): CA 53.263 53.263 57.305 -4.042 RESID 156 (W): CB 33.228 33.228 32.401 0.827 RESID 156 (W): H 9.883 9.883 8.738 1.145 RESID 160 (I): N 123.211 123.211 121.023 2.188 RESID 160 (I): C 173.545 173.545 172.920 0.625 RESID 160 (I): CA 60.269 60.269 59.851 0.418 RESID 160 (I): H 7.948 7.948 8.255 -0.307 RESID 161 (D): N 128.357 128.357 127.085 1.272 RESID 161 (D): CA 52.421 52.421 53.188 -0.767 RESID 161 (D): CB 41.830 41.830 44.654 -2.824 RESID 161 (D): H 8.302 8.302 8.420 -0.118 RESID 162 (T): N 117.472 117.472 118.466 -0.994 RESID 162 (T): CA 57.259 57.259 61.294 -4.035 RESID 162 (T): CB 68.167 68.167 71.767 -3.600 RESID 162 (T): H 8.788 8.788 8.427 0.361 RESID 163 (T): N 120.189 120.189 116.652 3.537 RESID 163 (T): CA 60.629 60.629 60.925 -0.296 RESID 163 (T): CB 68.278 68.278 70.054 -1.776 RESID 163 (T): H 8.429 8.429 8.721 -0.292 RESID 164 (A): N 127.991 127.991 127.468 0.523 RESID 164 (A): C 174.993 174.993 175.614 -0.621 RESID 164 (A): CA 49.190 49.190 50.723 -1.533 RESID 164 (A): CB 18.951 18.951 20.259 -1.308 RESID 164 (A): H 9.428 9.428 8.803 0.625 RESID 165 (N): N 122.214 122.214 120.659 1.555 RESID 165 (N): C 173.047 173.047 173.131 -0.084 RESID 165 (N): CA 51.141 51.141 53.356 -2.216 RESID 165 (N): CB 40.056 40.056 40.042 0.014 RESID 165 (N): H 9.216 9.216 8.643 0.573 RESID 166 (Y): N 116.330 116.330 117.446 -1.116 RESID 166 (Y): C 172.260 172.260 173.470 -1.210 RESID 166 (Y): CA 55.397 55.397 58.354 -2.957 RESID 166 (Y): CB 37.662 37.662 41.294 -3.631 RESID 166 (Y): H 7.816 7.816 8.212 -0.396 RESID 167 (K): N 117.734 117.734 121.288 -3.554 RESID 167 (K): C 174.760 174.760 176.066 -1.306 RESID 167 (K): CA 53.751 53.751 55.300 -1.549 RESID 167 (K): CB 34.381 34.381 32.522 1.859 RESID 167 (K): H 9.100 9.100 8.151 0.949 RESID 168 (L): N 121.623 121.623 122.495 -0.872 RESID 168 (L): C 177.877 177.877 177.308 0.569 RESID 168 (L): CA 52.509 52.509 54.430 -1.921 RESID 168 (L): CB 42.894 42.894 40.724 2.170 RESID 168 (L): H 8.372 8.372 8.166 0.206 RESID 169 (G): N 119.264 119.264 110.798 8.466 RESID 169 (G): C 175.602 175.602 175.117 0.485 RESID 169 (G): CA 46.257 46.257 44.582 1.675 RESID 169 (G): H 9.603 9.603 8.583 1.020 RESID 170 (G): N 104.659 104.659 104.375 0.284 RESID 170 (G): C 172.570 172.570 174.353 -1.783 RESID 170 (G): CA 44.040 44.040 45.610 -1.570 RESID 170 (G): H 8.381 8.381 8.929 -0.548 RESID 171 (A): N 123.570 123.570 121.774 1.796 RESID 171 (A): C 177.569 177.569 175.360 2.209 RESID 171 (A): CA 49.893 49.893 51.211 -1.318 RESID 171 (A): CB 18.330 18.330 21.660 -3.330 RESID 171 (A): H 7.650 7.650 7.795 -0.145 RESID 172 (Q): N 124.057 124.057 119.543 4.514 RESID 172 (Q): C 174.869 174.869 175.752 -0.883 RESID 172 (Q): CA 56.018 56.018 55.243 0.775 RESID 172 (Q): CB 28.173 28.173 29.840 -1.667 RESID 172 (Q): H 8.840 8.840 8.643 0.197 RESID 173 (Q): N 124.328 124.328 126.344 -2.016 RESID 173 (Q): C 174.953 174.953 174.275 0.678 RESID 173 (Q): CA 52.155 52.155 54.867 -2.712 RESID 173 (Q): CB 29.415 29.415 30.702 -1.287 RESID 173 (Q): H 9.023 9.023 8.030 0.993 RESID 174 (H): N 115.629 115.629 112.383 3.246 RESID 174 (H): C 173.103 173.103 172.835 0.268 RESID 174 (H): CA 53.446 53.446 54.919 -1.473 RESID 174 (H): CB 29.681 29.681 30.768 -1.087 RESID 174 (H): H 8.227 8.227 8.051 0.176 RESID 175 (D): N 120.615 120.615 123.939 -3.324 RESID 175 (D): C 175.013 175.013 175.219 -0.206 RESID 175 (D): CA 52.731 52.731 53.154 -0.423 RESID 175 (D): CB 45.111 45.111 44.404 0.707 RESID 175 (D): H 8.964 8.964 8.360 0.604 RESID 176 (S): N 118.175 118.175 120.006 -1.831 RESID 176 (S): C 173.496 173.496 173.977 -0.481 RESID 176 (S): CA 57.697 57.697 58.686 -0.989 RESID 176 (S): CB 62.757 62.757 63.728 -0.971 RESID 176 (S): H 9.137 9.137 8.677 0.460 RESID 177 (V): N 123.737 123.737 126.152 -2.415 RESID 177 (V): C 173.398 173.398 174.789 -1.391 RESID 177 (V): CA 60.277 60.277 60.852 -0.575 RESID 177 (V): CB 32.518 32.518 34.397 -1.879 RESID 177 (V): H 8.492 8.492 8.963 -0.471 RESID 178 (R): N 127.628 127.628 125.637 1.991 RESID 178 (R): C 175.097 175.097 174.317 0.780 RESID 178 (R): CA 54.017 54.017 54.325 -0.308 RESID 178 (R): CB 29.149 29.149 32.846 -3.697 RESID 178 (R): H 8.513 8.513 8.364 0.149 RESID 182 (W): N 115.616 115.616 120.190 -4.574 RESID 182 (W): C 176.613 176.613 175.685 0.928 RESID 182 (W): CA 55.228 55.228 57.757 -2.529 RESID 182 (W): CB 31.809 31.809 28.032 3.777 RESID 182 (W): H 7.491 7.491 8.366 -0.875 RESID 183 (V): N 121.618 121.618 118.293 3.325 RESID 183 (V): CA 58.628 58.628 60.737 -2.109 RESID 183 (V): CB 32.696 32.696 32.559 0.137 RESID 183 (V): H 9.372 9.372 7.681 1.691 RESID 185 (M): N 129.032 129.032 125.096 3.936 RESID 185 (M): C 172.186 172.186 174.320 -2.134 RESID 185 (M): CA 53.091 53.091 54.014 -0.923 RESID 185 (M): CB 33.405 33.405 33.496 -0.091 RESID 185 (M): H 9.615 9.615 8.544 1.071 RESID 186 (F): N 124.085 124.085 121.552 2.533 RESID 186 (F): C 174.816 174.816 173.681 1.135 RESID 186 (F): CA 55.131 55.131 56.104 -0.973 RESID 186 (F): CB 40.588 40.588 41.556 -0.968 RESID 186 (F): H 7.976 7.976 7.700 0.276 RESID 187 (S): N 116.369 116.369 116.996 -0.627 RESID 187 (S): C 171.305 171.305 172.900 -1.595 RESID 187 (S): CA 57.348 57.348 57.363 -0.015 RESID 187 (S): CB 66.127 66.127 65.991 0.136 RESID 187 (S): H 9.355 9.355 9.003 0.352 RESID 188 (A): N 119.248 119.248 124.102 -4.854 RESID 188 (A): C 175.996 175.996 177.011 -1.015 RESID 188 (A): CA 49.085 49.085 51.907 -2.822 RESID 188 (A): CB 21.079 21.079 20.637 0.442 RESID 188 (A): H 8.300 8.300 8.600 -0.300 RESID 189 (G): N 104.914 104.914 107.451 -2.537 RESID 189 (G): C 170.650 170.650 172.352 -1.702 RESID 189 (G): CA 44.046 44.046 44.730 -0.684 RESID 189 (G): H 9.235 9.235 8.875 0.360 RESID 190 (Y): N 121.149 121.149 119.851 1.298 RESID 190 (Y): C 173.608 173.608 173.274 0.334 RESID 190 (Y): CA 55.131 55.131 54.950 0.181 RESID 190 (Y): CB 42.362 42.362 41.374 0.988 RESID 190 (Y): H 8.865 8.865 8.789 0.076 RESID 191 (R): N 125.697 125.697 123.273 2.424 RESID 191 (R): CA 53.529 53.529 56.692 -3.163 RESID 191 (R): CB 29.947 29.947 29.466 0.481 RESID 191 (R): H 7.469 7.469 8.525 -1.056 N HA C CA CB H RESID 3 (E): -3.281 ----- 0.029 -1.914 -1.607 -0.797 RESID 4 (A): -2.320 ----- 0.767 -0.422 -0.265 0.511 RESID 5 (G): 3.311 ----- -0.646 -1.310 ----- 1.390 RESID 6 (E): 1.992 ----- -1.232 -0.154 0.791 0.035 RESID 7 (F): 3.133 ----- -0.534 -0.730 1.255 0.793 RESID 8 (F): -4.440 ----- -1.992 -2.562 -2.901 -0.712 RESID 9 (M): -4.685 ----- 0.039 -2.254 1.727 -0.448 RESID 10 (R): -5.075 ----- -0.112 0.001 -3.257 -0.734 RESID 11 (A): -2.059 ----- -0.564 -1.063 0.952 1.027 RESID 12 (G): -1.320 ----- -1.900 0.612 ----- 0.381 RESID 13 (S): -2.920 ----- 0.798 -1.377 1.484 1.035 RESID 14 (A): -2.368 ----- ----- -0.362 -1.594 1.411 RESID 15 (T): -1.479 ----- 1.420 -1.675 0.756 0.679 RESID 16 (V): 0.520 ----- -0.375 -0.362 -2.599 0.852 RESID 17 (R): 0.813 ----- -1.035 -1.295 -1.093 0.915 RESID 19 (T): -2.728 ----- ----- -1.139 0.282 -0.429 RESID 20 (E): 3.172 ----- 0.287 -0.387 -1.972 0.493 RESID 21 (G): 1.943 ----- 0.485 -0.672 ----- -0.223 RESID 22 (A): 0.899 ----- 1.146 -0.131 -2.206 -0.055 RESID 23 (G): 0.061 ----- 1.171 -0.766 ----- -0.035 RESID 24 (G): 0.022 ----- 0.400 -1.319 ----- -0.027 RESID 25 (T): 0.734 ----- 0.407 -0.621 -1.280 -0.081 RESID 26 (L): 3.751 ----- 2.567 -0.389 -1.890 0.375 RESID 27 (G): 0.575 ----- 2.293 -0.501 ----- 0.319 RESID 28 (S): 0.869 ----- ----- -0.678 -0.133 0.011 RESID 29 (L): 0.850 ----- 1.927 -0.716 -2.668 0.062 RESID 30 (G): -1.877 ----- -0.704 -0.407 ----- -0.426 RESID 31 (G): 0.833 ----- -0.025 -0.610 ----- -0.001 RESID 32 (F): -0.762 ----- 1.509 0.575 -2.341 0.318 RESID 33 (S): -0.010 ----- 0.457 -3.005 -0.157 -0.215 RESID 34 (V): -1.784 ----- ----- -1.290 -2.333 0.214 RESID 35 (T): -5.026 ----- ----- -0.443 0.136 -0.124 RESID 36 (N): -1.980 ----- ----- -1.411 -0.986 0.192 RESID 37 (N): -6.003 ----- ----- 0.565 4.053 -0.072 RESID 38 (T): 4.731 ----- ----- -1.123 0.290 -0.338 RESID 40 (L): -1.641 ----- ----- -1.139 -2.120 -0.963 RESID 41 (G): 2.118 ----- -1.352 -1.803 ----- 0.984 RESID 42 (L): 5.621 ----- 0.217 -2.783 -0.253 -0.303 RESID 43 (T): -4.820 ----- -0.028 -2.757 -1.661 -0.148 RESID 44 (F): -6.135 ----- 0.336 -1.018 -1.022 -0.494 RESID 45 (T): -4.018 ----- -1.631 -0.018 -2.282 -1.255 RESID 46 (Y): -3.209 ----- 0.934 -2.164 0.072 0.155 RESID 47 (M): -1.852 ----- 0.318 -4.188 -9.031 -0.410 RESID 48 (A): 4.428 ----- 1.204 -0.589 -1.886 0.091 RESID 49 (T): -5.408 ----- -0.823 -5.195 2.565 0.276 RESID 50 (D): -9.228 ----- 0.186 0.291 -0.999 0.129 RESID 51 (N): -4.402 ----- -1.352 0.379 2.573 -0.448 RESID 52 (I): 1.951 ----- 2.001 0.635 -3.392 0.346 RESID 53 (G): 0.003 ----- -0.327 -1.630 ----- -0.138 RESID 54 (V): -1.059 ----- -0.833 -1.541 -1.324 0.113 RESID 55 (E): -1.080 ----- -1.339 -1.018 2.252 0.222 RESID 56 (L): -1.576 ----- -0.849 -2.338 1.734 -0.029 RESID 57 (L): -0.015 ----- 0.096 -0.244 -1.540 0.281 RESID 58 (A): -3.306 ----- -2.009 -2.047 -1.484 0.507 RESID 59 (A): -7.751 ----- -0.114 -1.172 -1.471 -1.403 RESID 60 (T): -8.059 ----- -2.537 -1.663 -4.885 -0.649 RESID 62 (F): -1.621 ----- -0.730 -2.279 -0.774 -0.026 RESID 63 (R): -7.763 ----- 0.032 -2.435 -1.070 -0.948 RESID 64 (H): 0.437 ----- ----- -2.254 ----- 0.071 RESID 66 (I): 1.400 ----- -0.591 -4.279 -0.996 0.752 RESID 67 (G): -0.412 ----- -1.085 -0.507 ----- 0.208 RESID 68 (T): -7.855 ----- -0.262 -1.395 0.884 -0.203 RESID 69 (R): -3.508 ----- 1.166 -0.154 -1.776 -0.095 RESID 70 (A): -3.122 ----- 0.436 -1.317 -0.853 0.640 RESID 71 (T): -5.824 ----- 0.546 -1.138 0.124 -0.182 RESID 72 (G): -0.501 ----- 1.270 -1.107 ----- 0.281 RESID 73 (D): 3.786 ----- 2.898 -0.544 -1.453 0.639 RESID 74 (I): -4.816 ----- 1.212 -2.255 2.814 1.042 RESID 75 (A): -1.590 ----- ----- -0.432 0.364 0.547 RESID 76 (T): 2.748 ----- 0.126 -0.758 -0.595 0.404 RESID 77 (V): -2.961 ----- 1.669 -2.905 -0.640 0.690 RESID 78 (H): -7.880 ----- -0.145 -1.211 -2.050 -0.310 RESID 79 (H): -7.897 ----- -0.543 0.157 1.029 -0.615 RESID 80 (L): -4.103 ----- 2.090 -2.472 3.663 -0.361 RESID 83 (T): -0.962 ----- -1.477 0.667 -0.097 -1.139 RESID 84 (L): 5.444 ----- -1.350 -1.908 0.031 0.245 RESID 85 (M): -2.658 ----- 0.237 -1.690 -0.042 0.382 RESID 86 (A): -3.361 ----- 0.221 -1.930 -1.276 0.085 RESID 87 (Q): -5.165 ----- 1.408 -1.573 1.192 0.201 RESID 88 (W): -8.830 ----- 1.001 -1.159 -3.273 -0.144 RESID 89 (Y): -1.633 ----- 1.454 -3.405 ----- 0.150 RESID 90 (F): -3.505 ----- 0.630 0.275 -1.917 0.588 RESID 91 (G): -6.181 ----- -0.636 -0.849 ----- 0.788 RESID 92 (D): -1.502 ----- 0.843 -2.498 -1.310 0.448 RESID 93 (A): -8.969 ----- 2.236 0.348 -3.215 0.003 RESID 94 (S): -0.176 ----- 2.540 -0.292 -0.497 0.796 RESID 95 (S): 1.153 ----- ----- 0.983 -1.839 -0.099 RESID 96 (K): 1.096 ----- ----- -2.941 -1.409 0.274 RESID 97 (F): 3.864 ----- ----- -0.460 -0.404 0.610 RESID 98 (R): -0.258 ----- -1.382 -1.040 0.296 -0.081 RESID 100 (Y): 5.576 ----- -0.129 -1.869 1.696 0.590 RESID 101 (V): -12.247 ----- -1.971 -4.907 1.530 -0.303 RESID 102 (G): -6.862 ----- -0.603 0.170 ----- -0.702 RESID 103 (A): -0.766 ----- 0.188 -1.693 -0.360 0.650 RESID 104 (G): -3.030 ----- -1.479 1.976 ----- -0.040 RESID 105 (I): -8.245 ----- -2.847 -2.652 1.341 0.300 RESID 106 (N): -1.663 ----- -2.627 -1.091 0.752 1.266 RESID 107 (Y): -3.035 ----- -2.117 -3.564 2.863 -0.290 RESID 108 (T): -6.476 ----- -1.189 -1.233 -0.599 -0.039 RESID 109 (T): -1.736 ----- -1.078 -4.173 ----- -0.802 RESID 112 (D): 0.756 ----- 0.322 1.067 -4.511 0.704 RESID 113 (N): -0.342 ----- -0.173 -2.657 -0.344 -0.194 RESID 114 (G): 1.906 ----- -1.600 0.369 ----- 0.631 RESID 115 (F): 1.905 ----- 2.116 -0.283 0.382 1.418 RESID 116 (N): 3.206 ----- -0.481 -2.303 -4.349 -0.208 RESID 117 (D): -2.452 ----- 0.348 -0.770 -1.632 -0.518 RESID 118 (H): -1.760 ----- 0.240 -2.190 -2.902 -0.103 RESID 119 (G): 0.733 ----- -1.009 -0.385 ----- -0.008 RESID 120 (K): 0.915 ----- 2.159 -0.591 -1.526 0.394 RESID 121 (E): 1.595 ----- 0.250 -1.006 -1.866 0.416 RESID 122 (A): 0.728 ----- -1.201 -0.477 -2.862 -0.201 RESID 123 (G): -4.958 ----- 0.939 -2.329 ----- -0.067 RESID 124 (L): 7.410 ----- 0.549 -0.040 -7.149 -0.276 RESID 125 (S): 0.013 ----- -1.447 -2.624 2.036 0.204 RESID 126 (D): -0.210 ----- -2.220 -2.337 -1.009 0.241 RESID 127 (L): 0.526 ----- -2.242 -3.039 -0.626 -0.073 RESID 128 (S): 9.714 ----- -2.907 -2.918 1.692 1.699 RESID 129 (L): -3.945 ----- 0.302 -2.202 1.824 0.241 RESID 130 (K): -3.157 ----- 1.633 0.630 -3.508 -0.743 RESID 131 (D): 4.589 ----- 1.265 -0.509 -0.874 0.259 RESID 132 (S): 1.544 ----- -0.219 -2.479 -1.499 0.702 RESID 133 (W): 4.298 ----- 1.218 -0.647 -0.433 -0.501 RESID 134 (G): -4.643 ----- -2.514 0.657 ----- 0.094 RESID 135 (A): -4.297 ----- -1.068 -0.534 -0.702 1.316 RESID 136 (A): -8.681 ----- 0.209 -1.678 0.967 -0.072 RESID 137 (G): -3.616 ----- -2.665 -1.867 ----- 0.428 RESID 138 (Q): -5.142 ----- ----- -1.334 ----- 0.114 RESID 140 (G): 3.536 ----- -0.075 0.501 ----- 0.185 RESID 141 (V): -1.980 ----- -1.754 0.534 -0.932 0.057 RESID 142 (D): -3.700 ----- 0.573 -0.812 -0.687 -1.233 RESID 143 (Y): -2.224 ----- -1.579 -2.978 0.162 0.498 RESID 144 (L): 6.080 ----- -1.278 0.375 0.366 -0.506 RESID 145 (I): 2.383 ----- 0.979 -2.729 -0.242 0.810 RESID 146 (N): 2.279 ----- ----- -0.654 -3.165 0.740 RESID 147 (R): -4.241 ----- 0.684 1.496 -2.180 -0.215 RESID 148 (D): -3.973 ----- -0.283 -0.162 0.308 -0.495 RESID 149 (W): -0.125 ----- 2.218 -0.398 1.694 0.569 RESID 150 (L): -1.279 ----- -0.265 -1.684 -0.569 0.163 RESID 151 (V): 1.726 ----- -0.654 -1.283 -0.466 0.465 RESID 152 (N): -0.040 ----- ----- -1.457 0.840 -0.290 RESID 153 (M): -4.831 ----- -0.294 -1.170 0.070 -1.076 RESID 154 (S): -4.640 ----- -0.751 -1.356 -2.030 0.110 RESID 155 (V): 5.030 ----- -0.447 -1.929 ----- 0.830 RESID 156 (W): 2.669 ----- 0.174 -4.042 0.827 1.145 RESID 160 (I): 2.188 ----- 0.625 0.418 ----- -0.307 RESID 161 (D): 1.272 ----- ----- -0.767 -2.824 -0.118 RESID 162 (T): -0.994 ----- ----- -4.035 -3.600 0.361 RESID 163 (T): 3.537 ----- ----- -0.296 -1.776 -0.292 RESID 164 (A): 0.523 ----- -0.621 -1.533 -1.308 0.625 RESID 165 (N): 1.555 ----- -0.084 -2.216 0.014 0.573 RESID 166 (Y): -1.116 ----- -1.210 -2.957 -3.631 -0.396 RESID 167 (K): -3.554 ----- -1.306 -1.549 1.859 0.949 RESID 168 (L): -0.872 ----- 0.569 -1.921 2.170 0.206 RESID 169 (G): 8.466 ----- 0.485 1.675 ----- 1.020 RESID 170 (G): 0.284 ----- -1.783 -1.570 ----- -0.548 RESID 171 (A): 1.796 ----- 2.209 -1.318 -3.330 -0.145 RESID 172 (Q): 4.514 ----- -0.883 0.775 -1.667 0.197 RESID 173 (Q): -2.016 ----- 0.678 -2.712 -1.287 0.993 RESID 174 (H): 3.246 ----- 0.268 -1.473 -1.087 0.176 RESID 175 (D): -3.324 ----- -0.206 -0.423 0.707 0.604 RESID 176 (S): -1.831 ----- -0.481 -0.989 -0.971 0.460 RESID 177 (V): -2.415 ----- -1.391 -0.575 -1.879 -0.471 RESID 178 (R): 1.991 ----- 0.780 -0.308 -3.697 0.149 RESID 182 (W): -4.574 ----- 0.928 -2.529 3.777 -0.875 RESID 183 (V): 3.325 ----- ----- -2.109 0.137 1.691 RESID 185 (M): 3.936 ----- -2.134 -0.923 -0.091 1.071 RESID 186 (F): 2.533 ----- 1.135 -0.973 -0.968 0.276 RESID 187 (S): -0.627 ----- -1.595 -0.015 0.136 0.352 RESID 188 (A): -4.854 ----- -1.015 -2.822 0.442 -0.300 RESID 189 (G): -2.537 ----- -1.702 -0.684 ----- 0.360 RESID 190 (Y): 1.298 ----- 0.334 0.181 0.988 0.076 RESID 191 (R): 2.424 ----- ----- -3.163 0.481 -1.056 DATA CS_STAT_INFO N RMS: 3.905 ppm Count: 173 Average Difference: 1.061 +/- 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: 1.283 ppm Count: 151 Average Difference: 0.141 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.772 ppm Count: 173 Average Difference: 1.230 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 2.146 ppm Count: 143 Average Difference: 0.759 +/- 2.014 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 173 Average Difference: -0.135 +/- 0.584 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 117.557 1.657 RESID 2 (H): C 171.081 171.081 173.531 -2.450 RESID 2 (H): CA 52.288 52.288 55.859 -3.571 RESID 2 (H): CB 23.296 23.296 30.992 -7.696 RESID 2 (H): H 8.422 8.422 8.362 0.060 RESID 3 (E): N 113.500 113.500 117.080 -3.580 RESID 3 (E): C 174.619 174.619 174.396 0.223 RESID 3 (E): CA 53.662 53.662 55.628 -1.966 RESID 3 (E): CB 29.415 29.415 30.582 -1.167 RESID 3 (E): H 6.642 6.642 7.740 -1.098 RESID 4 (A): N 120.680 120.680 122.390 -1.710 RESID 4 (A): C 178.439 178.439 177.913 0.526 RESID 4 (A): CA 52.376 52.376 52.804 -0.428 RESID 4 (A): CB 17.443 17.443 17.788 -0.345 RESID 4 (A): H 8.701 8.701 8.273 0.428 RESID 5 (G): N 112.786 112.786 108.908 3.878 RESID 5 (G): C 173.309 173.309 174.328 -1.019 RESID 5 (G): CA 43.553 43.553 45.042 -1.489 RESID 5 (G): H 9.294 9.294 7.973 1.321 RESID 6 (E): N 121.755 121.755 119.834 1.921 RESID 6 (E): C 173.693 173.693 174.963 -1.270 RESID 6 (E): CA 56.018 56.018 55.839 0.179 RESID 6 (E): CB 31.188 31.188 30.576 0.612 RESID 6 (E): H 7.955 7.955 7.812 0.143 RESID 7 (F): N 124.802 124.802 121.207 3.595 RESID 7 (F): C 174.039 174.039 174.153 -0.114 RESID 7 (F): CA 54.333 54.333 56.227 -1.893 RESID 7 (F): CB 41.741 41.741 40.999 0.742 RESID 7 (F): H 8.648 8.648 8.545 0.103 RESID 8 (F): N 121.132 121.132 125.778 -4.646 RESID 8 (F): C 171.861 171.861 174.329 -2.468 RESID 8 (F): CA 54.549 54.549 56.501 -1.952 RESID 8 (F): CB 40.677 40.677 43.439 -2.762 RESID 8 (F): H 8.574 8.574 9.293 -0.719 RESID 9 (M): N 120.391 120.391 117.889 2.502 RESID 9 (M): C 174.166 174.166 173.311 0.855 RESID 9 (M): CA 52.199 52.199 54.913 -2.713 RESID 9 (M): CB 37.307 37.307 37.328 -0.021 RESID 9 (M): H 8.541 8.541 9.000 -0.459 RESID 10 (R): N 117.892 117.892 120.941 -3.049 RESID 10 (R): C 175.289 175.289 173.668 1.621 RESID 10 (R): CA 53.446 53.446 53.867 -0.421 RESID 10 (R): CB 31.366 31.366 34.271 -2.905 RESID 10 (R): H 8.357 8.357 8.411 -0.054 RESID 11 (A): N 119.664 119.664 122.533 -2.869 RESID 11 (A): C 176.057 176.057 177.088 -1.031 RESID 11 (A): CA 49.632 49.632 51.939 -2.307 RESID 11 (A): CB 21.518 21.518 20.358 1.159 RESID 11 (A): H 9.154 9.154 8.403 0.751 RESID 12 (G): N 106.262 106.262 106.079 0.183 RESID 12 (G): C 172.068 172.068 173.460 -1.392 RESID 12 (G): CA 45.149 45.149 44.792 0.357 RESID 12 (G): H 8.655 8.655 8.017 0.638 RESID 13 (S): N 116.893 116.893 121.774 -4.881 RESID 13 (S): C 173.604 173.604 171.693 1.911 RESID 13 (S): CA 56.367 56.367 57.975 -1.608 RESID 13 (S): CB 64.087 64.087 63.101 0.986 RESID 13 (S): H 8.644 8.644 8.649 -0.005 RESID 14 (A): N 125.234 125.234 126.023 -0.789 RESID 14 (A): CA 49.627 49.627 50.212 -0.585 RESID 14 (A): CB 18.330 18.330 22.654 -4.324 RESID 14 (A): H 9.120 9.120 8.413 0.707 RESID 15 (T): N 121.303 121.303 121.041 0.262 RESID 15 (T): C 175.230 175.230 173.711 1.519 RESID 15 (T): CA 60.895 60.895 62.048 -1.153 RESID 15 (T): CB 70.029 70.029 69.641 0.388 RESID 15 (T): H 9.351 9.351 9.003 0.348 RESID 16 (V): N 126.781 126.781 127.721 -0.940 RESID 16 (V): C 174.432 174.432 176.161 -1.729 RESID 16 (V): CA 60.806 60.806 62.423 -1.617 RESID 16 (V): CB 30.922 30.922 32.758 -1.837 RESID 16 (V): H 9.110 9.110 8.859 0.251 RESID 17 (R): N 129.806 129.806 128.754 1.052 RESID 17 (R): C 173.440 173.440 174.600 -1.160 RESID 17 (R): CA 51.407 51.407 54.586 -3.179 RESID 17 (R): CB 30.302 30.302 30.219 0.083 RESID 17 (R): H 9.325 9.325 8.424 0.901 RESID 19 (T): N 114.402 114.402 108.723 5.679 RESID 19 (T): CA 61.022 61.022 60.941 0.080 RESID 19 (T): CB 69.142 69.142 70.024 -0.882 RESID 19 (T): H 8.021 8.021 7.989 0.032 RESID 20 (E): N 123.598 123.598 119.135 4.463 RESID 20 (E): C 177.007 177.007 175.380 1.627 RESID 20 (E): CA 55.480 55.480 57.739 -2.259 RESID 20 (E): CB 28.794 28.794 29.006 -0.212 RESID 20 (E): H 8.601 8.601 9.121 -0.520 RESID 21 (G): N 110.237 110.237 108.611 1.626 RESID 21 (G): C 174.077 174.077 173.964 0.113 RESID 21 (G): CA 44.661 44.661 44.892 -0.231 RESID 21 (G): H 8.530 8.530 8.371 0.159 RESID 22 (A): N 123.476 123.476 122.817 0.659 RESID 22 (A): C 178.158 178.158 177.832 0.326 RESID 22 (A): CA 51.755 51.755 52.301 -0.546 RESID 22 (A): CB 17.778 17.778 19.140 -1.362 RESID 22 (A): H 8.279 8.279 8.247 0.032 RESID 23 (G): N 107.265 107.265 108.729 -1.464 RESID 23 (G): C 174.727 174.727 174.133 0.594 RESID 23 (G): CA 44.440 44.440 44.578 -0.138 RESID 23 (G): H 8.452 8.452 8.073 0.379 RESID 24 (G): N 108.306 108.306 110.094 -1.788 RESID 24 (G): C 174.786 174.786 173.916 0.870 RESID 24 (G): CA 44.440 44.440 44.564 -0.124 RESID 24 (G): H 8.221 8.221 7.918 0.303 RESID 25 (T): N 114.381 114.381 113.714 0.667 RESID 25 (T): C 175.170 175.170 173.336 1.834 RESID 25 (T): CA 61.599 61.599 63.347 -1.748 RESID 25 (T): CB 68.521 68.521 67.785 0.736 RESID 25 (T): H 8.213 8.213 8.420 -0.207 RESID 26 (L): N 123.038 123.038 120.998 2.040 RESID 26 (L): C 177.918 177.918 175.006 2.912 RESID 26 (L): CA 54.682 54.682 54.836 -0.154 RESID 26 (L): CB 40.145 40.145 43.121 -2.977 RESID 26 (L): H 8.425 8.425 7.775 0.650 RESID 27 (G): N 108.786 108.786 111.806 -3.020 RESID 27 (G): C 175.023 175.023 172.969 2.054 RESID 27 (G): CA 44.839 44.839 45.343 -0.504 RESID 27 (G): H 8.260 8.260 8.137 0.123 RESID 28 (S): N 116.175 116.175 115.043 1.132 RESID 28 (S): CA 58.140 58.140 57.929 0.211 RESID 28 (S): CB 62.846 62.846 64.759 -1.913 RESID 28 (S): H 8.330 8.330 8.475 -0.145 RESID 29 (L): N 122.260 122.260 121.476 0.784 RESID 29 (L): C 177.512 177.512 176.483 1.029 RESID 29 (L): CA 54.416 54.416 55.229 -0.813 RESID 29 (L): CB 40.322 40.322 42.641 -2.319 RESID 29 (L): H 8.157 8.157 8.285 -0.128 RESID 30 (G): N 107.575 107.575 107.405 0.170 RESID 30 (G): C 174.225 174.225 174.083 0.142 RESID 30 (G): CA 44.528 44.528 44.501 0.027 RESID 30 (G): H 8.144 8.144 8.599 -0.455 RESID 31 (G): N 107.996 107.996 106.135 1.861 RESID 31 (G): C 173.664 173.664 172.481 1.183 RESID 31 (G): CA 44.218 44.218 45.356 -1.138 RESID 31 (G): H 8.044 8.044 7.665 0.379 RESID 32 (F): N 119.248 119.248 119.908 -0.660 RESID 32 (F): C 175.495 175.495 175.663 -0.168 RESID 32 (F): CA 56.373 56.373 57.477 -1.104 RESID 32 (F): CB 39.258 39.258 41.183 -1.925 RESID 32 (F): H 8.181 8.181 8.480 -0.299 RESID 33 (S): N 117.720 117.720 115.030 2.690 RESID 33 (S): C 173.368 173.368 173.922 -0.554 RESID 33 (S): CA 55.746 55.746 57.389 -1.643 RESID 33 (S): CB 64.265 64.265 64.774 -0.509 RESID 33 (S): H 8.771 8.771 8.349 0.422 RESID 34 (V): N 123.007 123.007 118.392 4.615 RESID 34 (V): CA 59.426 59.426 61.138 -1.712 RESID 34 (V): CB 32.785 32.785 32.563 0.222 RESID 34 (V): H 8.525 8.525 8.084 0.441 RESID 35 (T): N 115.459 115.459 114.695 0.764 RESID 35 (T): CA 61.200 61.200 62.859 -1.659 RESID 35 (T): CB 69.851 69.851 69.281 0.570 RESID 35 (T): H 8.147 8.147 8.393 -0.246 RESID 36 (N): N 118.274 118.274 121.675 -3.401 RESID 36 (N): CA 51.407 51.407 52.952 -1.545 RESID 36 (N): CB 38.105 38.105 38.578 -0.473 RESID 36 (N): H 8.719 8.719 8.480 0.239 RESID 37 (N): N 115.657 115.657 118.364 -2.707 RESID 37 (N): CA 54.865 54.865 53.987 0.878 RESID 37 (N): CB 44.312 44.312 40.504 3.808 RESID 37 (N): H 8.432 8.432 8.507 -0.075 RESID 38 (T): N 122.444 122.444 115.863 6.581 RESID 38 (T): CA 61.288 61.288 62.927 -1.639 RESID 38 (T): CB 69.142 69.142 69.257 -0.115 RESID 38 (T): H 8.095 8.095 8.350 -0.255 RESID 40 (L): N 120.457 120.457 121.751 -1.294 RESID 40 (L): CA 54.327 54.327 55.609 -1.282 RESID 40 (L): CB 41.218 41.218 42.298 -1.080 RESID 40 (L): H 6.902 6.902 7.731 -0.829 RESID 41 (G): N 111.223 111.223 109.936 1.287 RESID 41 (G): C 171.034 171.034 172.228 -1.194 RESID 41 (G): CA 42.843 42.843 44.559 -1.716 RESID 41 (G): H 8.978 8.978 8.167 0.811 RESID 42 (L): N 122.123 122.123 119.293 2.830 RESID 42 (L): C 175.350 175.350 174.838 0.512 RESID 42 (L): CA 52.155 52.155 55.275 -3.120 RESID 42 (L): CB 45.377 45.377 47.334 -1.957 RESID 42 (L): H 8.679 8.679 8.613 0.066 RESID 43 (T): N 109.917 109.917 114.523 -4.606 RESID 43 (T): C 173.516 173.516 173.268 0.248 RESID 43 (T): CA 58.057 58.057 62.186 -4.129 RESID 43 (T): CB 70.029 70.029 71.844 -1.815 RESID 43 (T): H 8.792 8.792 8.727 0.065 RESID 44 (F): N 118.699 118.699 123.274 -4.575 RESID 44 (F): C 173.917 173.917 174.578 -0.661 RESID 44 (F): CA 55.480 55.480 56.720 -1.240 RESID 44 (F): CB 40.765 40.765 43.196 -2.431 RESID 44 (F): H 8.566 8.566 9.287 -0.721 RESID 45 (T): N 118.229 118.229 117.775 0.454 RESID 45 (T): C 170.886 170.886 172.813 -1.927 RESID 45 (T): CA 60.097 60.097 61.374 -1.277 RESID 45 (T): CB 68.433 68.433 71.150 -2.717 RESID 45 (T): H 7.903 7.903 9.244 -1.341 RESID 46 (Y): N 124.450 124.450 127.210 -2.760 RESID 46 (Y): C 174.254 174.254 172.439 1.815 RESID 46 (Y): CA 54.150 54.150 56.045 -1.895 RESID 46 (Y): CB 42.273 42.273 42.074 0.199 RESID 46 (Y): H 8.941 8.941 9.138 -0.197 RESID 47 (M): N 123.598 123.598 123.617 -0.019 RESID 47 (M): C 175.082 175.082 174.510 0.572 RESID 47 (M): CA 50.425 50.425 53.451 -3.026 RESID 47 (M): CB 26.222 26.222 35.289 -9.067 RESID 47 (M): H 7.798 7.798 8.047 -0.249 RESID 48 (A): N 129.975 129.975 125.063 4.912 RESID 48 (A): C 178.568 178.568 176.726 1.842 RESID 48 (A): CA 53.305 53.305 54.061 -0.756 RESID 48 (A): CB 17.712 17.712 19.731 -2.019 RESID 48 (A): H 8.717 8.717 8.490 0.227 RESID 49 (T): N 106.011 106.011 110.134 -4.123 RESID 49 (T): C 171.950 171.950 172.107 -0.157 RESID 49 (T): CA 57.786 57.786 62.579 -4.793 RESID 49 (T): CB 70.535 70.535 67.620 2.915 RESID 49 (T): H 8.072 8.072 8.185 -0.113 RESID 50 (D): N 114.062 114.062 120.215 -6.153 RESID 50 (D): C 175.318 175.318 174.801 0.517 RESID 50 (D): CA 54.776 54.776 54.133 0.644 RESID 50 (D): CB 39.790 39.790 39.608 0.182 RESID 50 (D): H 8.390 8.390 8.030 0.360 RESID 51 (N): N 111.850 111.850 113.133 -1.283 RESID 51 (N): C 171.684 171.684 173.764 -2.080 RESID 51 (N): CA 54.416 54.416 54.402 0.014 RESID 51 (N): CB 40.233 40.233 37.232 3.001 RESID 51 (N): H 7.887 7.887 8.414 -0.527 RESID 52 (I): N 118.929 118.929 116.443 2.486 RESID 52 (I): C 175.495 175.495 174.573 0.922 RESID 52 (I): CA 59.648 59.648 60.547 -0.899 RESID 52 (I): CB 37.484 37.484 42.285 -4.801 RESID 52 (I): H 7.707 7.707 7.306 0.401 RESID 53 (G): N 114.998 114.998 112.565 2.433 RESID 53 (G): C 171.536 171.536 172.012 -0.476 RESID 53 (G): CA 42.932 42.932 44.341 -1.409 RESID 53 (G): H 8.678 8.678 8.649 0.029 RESID 54 (V): N 118.327 118.327 117.876 0.451 RESID 54 (V): C 173.309 173.309 174.092 -0.783 RESID 54 (V): CA 59.648 59.648 60.838 -1.190 RESID 54 (V): CB 32.873 32.873 34.514 -1.641 RESID 54 (V): H 8.734 8.734 8.474 0.260 RESID 55 (E): N 126.907 126.907 125.163 1.744 RESID 55 (E): C 173.575 173.575 174.620 -1.045 RESID 55 (E): CA 53.269 53.269 54.559 -1.290 RESID 55 (E): CB 34.727 34.727 33.315 1.412 RESID 55 (E): H 9.084 9.084 8.734 0.350 RESID 56 (L): N 126.739 126.739 126.500 0.239 RESID 56 (L): C 174.786 174.786 175.178 -0.392 RESID 56 (L): CA 51.933 51.933 53.538 -1.605 RESID 56 (L): CB 45.022 45.022 43.136 1.887 RESID 56 (L): H 9.168 9.168 8.887 0.281 RESID 57 (L): N 127.189 127.189 128.241 -1.052 RESID 57 (L): C 174.579 174.579 174.659 -0.080 RESID 57 (L): CA 53.091 53.091 54.182 -1.091 RESID 57 (L): CB 43.160 43.160 44.886 -1.726 RESID 57 (L): H 9.174 9.174 8.852 0.322 RESID 58 (A): N 125.061 125.061 126.139 -1.078 RESID 58 (A): C 172.925 172.925 175.442 -2.517 RESID 58 (A): CA 48.924 48.924 51.334 -2.410 RESID 58 (A): CB 21.079 21.079 22.605 -1.526 RESID 58 (A): H 9.435 9.435 8.854 0.581 RESID 59 (A): N 116.911 116.911 124.129 -7.218 RESID 59 (A): C 176.248 176.248 176.348 -0.100 RESID 59 (A): CA 50.071 50.071 52.245 -2.174 RESID 59 (A): CB 19.659 19.659 20.943 -1.284 RESID 59 (A): H 6.833 6.833 8.192 -1.359 RESID 60 (T): N 105.771 105.771 114.030 -8.259 RESID 60 (T): C 170.975 170.975 173.221 -2.246 RESID 60 (T): CA 59.515 59.515 61.258 -1.743 RESID 60 (T): CB 63.487 63.487 68.241 -4.754 RESID 60 (T): H 7.718 7.718 8.450 -0.732 RESID 62 (F): N 122.473 122.473 122.577 -0.104 RESID 62 (F): C 174.934 174.934 174.462 0.472 RESID 62 (F): CA 56.721 56.721 57.349 -0.628 RESID 62 (F): CB 39.613 39.613 42.114 -2.501 RESID 62 (F): H 8.251 8.251 8.673 -0.422 RESID 63 (R): N 118.016 118.016 122.497 -4.481 RESID 63 (R): C 174.423 174.423 174.198 0.225 RESID 63 (R): CA 52.648 52.648 54.789 -2.142 RESID 63 (R): CB 31.898 31.898 32.252 -0.354 RESID 63 (R): H 7.378 7.378 8.715 -1.337 RESID 64 (H): N 120.040 120.040 124.905 -4.865 RESID 64 (H): CA 52.953 52.953 56.090 -3.137 RESID 64 (H): H 8.588 8.588 8.203 0.385 RESID 66 (I): N 122.668 122.668 121.239 1.429 RESID 66 (I): C 175.141 175.141 176.569 -1.428 RESID 66 (I): CA 57.963 57.963 60.561 -2.598 RESID 66 (I): CB 38.637 38.637 35.749 2.888 RESID 66 (I): H 8.726 8.726 8.910 -0.184 RESID 67 (G): N 114.948 114.948 117.752 -2.804 RESID 67 (G): C 172.570 172.570 172.963 -0.393 RESID 67 (G): CA 44.129 44.129 44.793 -0.664 RESID 67 (G): H 8.780 8.780 8.539 0.241 RESID 68 (T): N 106.079 106.079 113.790 -7.711 RESID 68 (T): C 175.574 175.574 173.670 1.904 RESID 68 (T): CA 58.672 58.672 61.455 -2.783 RESID 68 (T): CB 71.270 71.270 72.016 -0.746 RESID 68 (T): H 7.431 7.431 7.515 -0.084 RESID 69 (R): N 122.303 122.303 125.151 -2.848 RESID 69 (R): C 178.298 178.298 177.809 0.489 RESID 69 (R): CA 58.229 58.229 58.127 0.102 RESID 69 (R): CB 28.173 28.173 30.376 -2.203 RESID 69 (R): H 8.783 8.783 9.062 -0.279 RESID 70 (A): N 117.681 117.681 120.868 -3.187 RESID 70 (A): C 179.281 179.281 178.531 0.750 RESID 70 (A): CA 53.269 53.269 54.358 -1.089 RESID 70 (A): CB 17.975 17.975 18.340 -0.365 RESID 70 (A): H 8.262 8.262 8.378 -0.116 RESID 71 (T): N 105.486 105.486 106.971 -1.485 RESID 71 (T): C 176.136 176.136 175.620 0.516 RESID 71 (T): CA 60.895 60.895 61.980 -1.085 RESID 71 (T): CB 70.383 70.383 70.974 -0.591 RESID 71 (T): H 7.473 7.473 7.499 -0.026 RESID 72 (G): N 111.099 111.099 113.573 -2.474 RESID 72 (G): C 175.052 175.052 174.332 0.720 RESID 72 (G): CA 44.046 44.046 45.928 -1.881 RESID 72 (G): H 8.194 8.194 7.940 0.254 RESID 73 (D): N 121.919 121.919 118.560 3.359 RESID 73 (D): C 177.889 177.889 175.621 2.268 RESID 73 (D): CA 55.042 55.042 55.241 -0.199 RESID 73 (D): CB 39.524 39.524 40.773 -1.249 RESID 73 (D): H 8.668 8.668 7.960 0.708 RESID 74 (I): N 117.113 117.113 122.420 -5.307 RESID 74 (I): C 175.013 175.013 174.600 0.413 RESID 74 (I): CA 59.914 59.914 61.120 -1.206 RESID 74 (I): CB 41.297 41.297 39.119 2.178 RESID 74 (I): H 9.327 9.327 8.593 0.734 RESID 75 (A): N 121.329 121.329 120.856 0.473 RESID 75 (A): CA 50.425 50.425 50.930 -0.505 RESID 75 (A): CB 21.523 21.523 20.965 0.558 RESID 75 (A): H 8.086 8.086 7.522 0.564 RESID 76 (T): N 116.168 116.168 116.903 -0.735 RESID 76 (T): C 173.043 173.043 173.280 -0.237 RESID 76 (T): CA 60.540 60.540 61.479 -0.939 RESID 76 (T): CB 69.674 69.674 69.258 0.416 RESID 76 (T): H 8.539 8.539 8.406 0.133 RESID 77 (V): N 117.996 117.996 126.773 -8.777 RESID 77 (V): C 174.964 174.964 174.493 0.471 RESID 77 (V): CA 57.348 57.348 60.792 -3.444 RESID 77 (V): CB 34.026 34.026 34.238 -0.212 RESID 77 (V): H 8.578 8.578 8.535 0.043 RESID 78 (H): N 116.541 116.541 125.132 -8.591 RESID 78 (H): C 173.634 173.634 174.080 -0.446 RESID 78 (H): CA 52.825 52.825 54.856 -2.031 RESID 78 (H): CB 29.947 29.947 32.898 -2.951 RESID 78 (H): H 7.822 7.822 8.747 -0.925 RESID 79 (H): N 113.176 113.176 123.006 -9.830 RESID 79 (H): C 173.841 173.841 174.792 -0.951 RESID 79 (H): CA 54.416 54.416 54.405 0.011 RESID 79 (H): CB 34.026 34.026 31.482 2.544 RESID 79 (H): H 7.912 7.912 8.015 -0.103 RESID 80 (L): N 118.153 118.153 122.209 -4.056 RESID 80 (L): C 177.821 177.821 176.968 0.853 RESID 80 (L): CA 50.159 50.159 51.232 -1.073 RESID 80 (L): CB 46.263 46.263 42.270 3.993 RESID 80 (L): H 8.205 8.205 8.602 -0.397 RESID 83 (T): N 115.326 115.326 115.364 -0.038 RESID 83 (T): C 171.362 171.362 173.574 -2.212 RESID 83 (T): CA 60.540 60.540 60.233 0.306 RESID 83 (T): CB 72.068 72.068 72.374 -0.306 RESID 83 (T): H 7.688 7.688 8.646 -0.958 RESID 84 (L): N 129.848 129.848 122.900 6.948 RESID 84 (L): C 174.373 174.373 174.997 -0.624 RESID 84 (L): CA 52.421 52.421 54.177 -1.756 RESID 84 (L): CB 44.756 44.756 45.641 -0.885 RESID 84 (L): H 9.013 9.013 8.864 0.149 RESID 85 (M): N 121.374 121.374 122.751 -1.377 RESID 85 (M): C 175.407 175.407 174.262 1.145 RESID 85 (M): CA 52.421 52.421 53.086 -0.665 RESID 85 (M): CB 34.558 34.558 36.061 -1.503 RESID 85 (M): H 9.823 9.823 8.897 0.926 RESID 86 (A): N 123.689 123.689 127.683 -3.994 RESID 86 (A): C 176.205 176.205 175.942 0.263 RESID 86 (A): CA 49.805 49.805 51.773 -1.968 RESID 86 (A): CB 18.951 18.951 20.204 -1.253 RESID 86 (A): H 9.080 9.080 8.964 0.116 RESID 87 (Q): N 116.548 116.548 121.576 -5.028 RESID 87 (Q): C 175.495 175.495 174.090 1.405 RESID 87 (Q): CA 53.358 53.358 55.033 -1.675 RESID 87 (Q): CB 34.292 34.292 33.250 1.042 RESID 87 (Q): H 9.061 9.061 8.774 0.287 RESID 88 (W): N 119.609 119.609 130.020 -10.411 RESID 88 (W): C 174.727 174.727 173.453 1.274 RESID 88 (W): CA 54.954 54.954 55.799 -0.845 RESID 88 (W): CB 30.479 30.479 31.831 -1.352 RESID 88 (W): H 8.893 8.893 9.038 -0.145 RESID 89 (Y): N 124.849 124.849 128.811 -3.962 RESID 89 (Y): C 176.382 176.382 173.644 2.738 RESID 89 (Y): CA 55.042 55.042 58.211 -3.168 RESID 89 (Y): H 8.815 8.815 9.353 -0.538 RESID 90 (F): N 122.137 122.137 127.314 -5.177 RESID 90 (F): C 176.304 176.304 174.236 2.068 RESID 90 (F): CA 57.821 57.821 57.337 0.484 RESID 90 (F): CB 38.460 38.460 40.234 -1.774 RESID 90 (F): H 9.171 9.171 7.334 1.837 RESID 91 (G): N 108.961 108.961 114.807 -5.846 RESID 91 (G): C 172.748 172.748 173.389 -0.641 RESID 91 (G): CA 44.331 44.331 44.697 -0.366 RESID 91 (G): H 9.342 9.342 7.888 1.454 RESID 92 (D): N 119.869 119.869 122.218 -2.349 RESID 92 (D): C 175.968 175.968 175.376 0.592 RESID 92 (D): CA 51.622 51.622 54.975 -3.353 RESID 92 (D): CB 41.563 41.563 40.645 0.918 RESID 92 (D): H 8.612 8.612 8.128 0.484 RESID 93 (A): N 117.665 117.665 127.919 -10.254 RESID 93 (A): C 178.748 178.748 176.583 2.165 RESID 93 (A): CA 53.180 53.180 51.913 1.267 RESID 93 (A): CB 16.911 16.911 20.885 -3.974 RESID 93 (A): H 8.673 8.673 8.406 0.267 RESID 94 (S): N 115.062 115.062 119.101 -4.039 RESID 94 (S): C 175.348 175.348 173.839 1.509 RESID 94 (S): CA 58.185 58.185 58.878 -0.693 RESID 94 (S): CB 62.757 62.757 62.425 0.332 RESID 94 (S): H 8.902 8.902 8.534 0.368 RESID 95 (S): N 120.754 120.754 119.369 1.385 RESID 95 (S): CA 58.451 58.451 56.660 1.791 RESID 95 (S): CB 62.580 62.580 63.753 -1.173 RESID 95 (S): H 7.922 7.922 7.730 0.192 RESID 96 (K): N 120.924 120.924 121.320 -0.396 RESID 96 (K): CA 54.599 54.599 56.118 -1.519 RESID 96 (K): CB 31.366 31.366 32.184 -0.817 RESID 96 (K): H 8.555 8.555 7.874 0.681 RESID 97 (F): N 117.773 117.773 113.956 3.817 RESID 97 (F): CA 54.688 54.688 55.958 -1.270 RESID 97 (F): CB 40.322 40.322 40.377 -0.055 RESID 97 (F): H 7.596 7.596 6.870 0.726 RESID 98 (R): N 120.982 120.982 121.606 -0.624 RESID 98 (R): C 173.047 173.047 174.346 -1.299 RESID 98 (R): CA 52.471 52.471 53.177 -0.706 RESID 98 (R): CB 31.632 31.632 31.724 -0.092 RESID 98 (R): H 8.823 8.823 8.828 -0.005 RESID 100 (Y): N 117.775 117.775 113.227 4.548 RESID 100 (Y): C 173.047 173.047 173.065 -0.018 RESID 100 (Y): CA 54.954 54.954 57.196 -2.242 RESID 100 (Y): CB 39.524 39.524 39.007 0.517 RESID 100 (Y): H 8.885 8.885 8.375 0.510 RESID 101 (V): N 111.744 111.744 123.438 -11.694 RESID 101 (V): C 173.457 173.457 175.664 -2.207 RESID 101 (V): CA 57.105 57.105 61.478 -4.373 RESID 101 (V): CB 34.381 34.381 31.702 2.679 RESID 101 (V): H 8.365 8.365 8.281 0.084 RESID 102 (G): N 108.300 108.300 114.124 -5.824 RESID 102 (G): C 171.241 171.241 171.871 -0.630 RESID 102 (G): CA 44.972 44.972 43.451 1.521 RESID 102 (G): H 8.271 8.271 8.570 -0.299 RESID 103 (A): N 120.836 120.836 120.723 0.113 RESID 103 (A): C 175.614 175.614 176.100 -0.486 RESID 103 (A): CA 49.833 49.833 50.789 -0.956 RESID 103 (A): CB 21.718 21.718 22.169 -0.451 RESID 103 (A): H 9.048 9.048 8.264 0.784 RESID 104 (G): N 107.477 107.477 110.992 -3.515 RESID 104 (G): C 171.832 171.832 173.612 -1.780 RESID 104 (G): CA 46.479 46.479 44.912 1.567 RESID 104 (G): H 8.661 8.661 8.424 0.237 RESID 105 (I): N 118.575 118.575 126.920 -8.345 RESID 105 (I): C 172.275 172.275 174.973 -2.698 RESID 105 (I): CA 57.348 57.348 60.375 -3.027 RESID 105 (I): CB 41.652 41.652 39.747 1.905 RESID 105 (I): H 9.020 9.020 8.987 0.033 RESID 106 (N): N 123.879 123.879 126.567 -2.688 RESID 106 (N): C 171.418 171.418 173.897 -2.479 RESID 106 (N): CA 51.584 51.584 52.587 -1.004 RESID 106 (N): CB 40.854 40.854 40.160 0.694 RESID 106 (N): H 9.659 9.659 8.361 1.298 RESID 107 (Y): N 125.744 125.744 129.765 -4.021 RESID 107 (Y): C 173.073 173.073 174.773 -1.700 RESID 107 (Y): CA 54.504 54.504 57.701 -3.197 RESID 107 (Y): CB 40.854 40.854 39.234 1.619 RESID 107 (Y): H 8.273 8.273 8.485 -0.212 RESID 108 (T): N 119.337 119.337 124.589 -5.252 RESID 108 (T): C 172.457 172.457 173.683 -1.226 RESID 108 (T): CA 60.452 60.452 60.763 -0.311 RESID 108 (T): CB 69.319 69.319 71.349 -2.030 RESID 108 (T): H 8.446 8.446 8.789 -0.343 RESID 109 (T): N 118.655 118.655 117.518 1.137 RESID 109 (T): C 171.625 171.625 173.907 -2.282 RESID 109 (T): CA 56.810 56.810 60.030 -3.220 RESID 109 (T): H 7.548 7.548 8.396 -0.848 RESID 112 (D): N 116.796 116.796 120.902 -4.106 RESID 112 (D): C 175.490 175.490 173.766 1.724 RESID 112 (D): CA 53.884 53.884 54.845 -0.961 RESID 112 (D): CB 37.662 37.662 43.612 -5.950 RESID 112 (D): H 8.995 8.995 8.716 0.279 RESID 113 (N): N 117.801 117.801 120.999 -3.198 RESID 113 (N): C 175.702 175.702 175.654 0.048 RESID 113 (N): CA 50.736 50.736 53.013 -2.276 RESID 113 (N): CB 39.348 39.348 40.462 -1.114 RESID 113 (N): H 8.410 8.410 8.531 -0.121 RESID 114 (G): N 107.744 107.744 111.886 -4.142 RESID 114 (G): C 171.979 171.979 174.687 -2.708 RESID 114 (G): CA 44.794 44.794 46.133 -1.339 RESID 114 (G): H 8.557 8.557 8.326 0.231 RESID 115 (F): N 119.554 119.554 126.184 -6.630 RESID 115 (F): C 176.192 176.192 174.645 1.547 RESID 115 (F): CA 57.490 57.490 59.464 -1.974 RESID 115 (F): CB 39.081 39.081 38.593 0.488 RESID 115 (F): H 8.607 8.607 7.822 0.785 RESID 116 (N): N 120.356 120.356 124.759 -4.403 RESID 116 (N): C 175.407 175.407 175.141 0.266 RESID 116 (N): CA 50.071 50.071 52.448 -2.377 RESID 116 (N): CB 37.041 37.041 40.670 -3.629 RESID 116 (N): H 8.240 8.240 7.497 0.743 RESID 117 (D): N 117.610 117.610 121.232 -3.622 RESID 117 (D): C 178.298 178.298 177.780 0.518 RESID 117 (D): CA 57.348 57.348 58.614 -1.266 RESID 117 (D): CB 38.548 38.548 40.880 -2.332 RESID 117 (D): H 8.460 8.460 8.756 -0.296 RESID 118 (H): N 118.493 118.493 118.061 0.432 RESID 118 (H): C 177.821 177.821 176.919 0.902 RESID 118 (H): CA 56.766 56.766 58.547 -1.781 RESID 118 (H): CB 26.727 26.727 29.742 -3.015 RESID 118 (H): H 8.185 8.185 8.228 -0.043 RESID 119 (G): N 107.937 107.937 107.268 0.669 RESID 119 (G): C 175.082 175.082 175.907 -0.825 RESID 119 (G): CA 46.612 46.612 46.650 -0.038 RESID 119 (G): H 8.788 8.788 8.511 0.277 RESID 120 (K): N 122.898 122.898 122.592 0.306 RESID 120 (K): C 181.612 181.612 179.377 2.235 RESID 120 (K): CA 58.717 58.717 58.867 -0.150 RESID 120 (K): CB 30.656 30.656 31.818 -1.162 RESID 120 (K): H 8.890 8.890 8.146 0.744 RESID 121 (E): N 120.995 120.995 118.836 2.159 RESID 121 (E): C 177.327 177.327 176.789 0.538 RESID 121 (E): CA 57.653 57.653 58.200 -0.548 RESID 121 (E): CB 27.730 27.730 29.459 -1.729 RESID 121 (E): H 8.234 8.234 7.741 0.493 RESID 122 (A): N 119.811 119.811 119.528 0.283 RESID 122 (A): C 176.500 176.500 177.643 -1.143 RESID 122 (A): CA 51.042 51.042 51.489 -0.447 RESID 122 (A): CB 16.710 16.710 19.359 -2.649 RESID 122 (A): H 7.259 7.259 7.191 0.068 RESID 123 (G): N 103.863 103.863 107.708 -3.845 RESID 123 (G): C 175.082 175.082 173.539 1.543 RESID 123 (G): CA 44.264 44.264 45.150 -0.886 RESID 123 (G): H 7.745 7.745 7.803 -0.058 RESID 124 (L): N 123.722 123.722 119.335 4.387 RESID 124 (L): C 176.293 176.293 175.342 0.951 RESID 124 (L): CA 53.269 53.269 54.699 -1.430 RESID 124 (L): CB 38.016 38.016 45.243 -7.227 RESID 124 (L): H 7.461 7.461 7.988 -0.527 RESID 125 (S): N 114.112 114.112 118.498 -4.386 RESID 125 (S): C 173.250 173.250 174.233 -0.983 RESID 125 (S): CA 57.259 57.259 58.364 -1.105 RESID 125 (S): CB 65.684 65.684 63.542 2.142 RESID 125 (S): H 8.809 8.809 8.736 0.073 RESID 126 (D): N 117.817 117.817 124.290 -6.473 RESID 126 (D): C 174.107 174.107 176.445 -2.338 RESID 126 (D): CA 54.593 54.593 54.207 0.386 RESID 126 (D): CB 38.726 38.726 39.373 -0.647 RESID 126 (D): H 9.035 9.035 8.313 0.722 RESID 127 (L): N 120.160 120.160 121.959 -1.799 RESID 127 (L): C 176.726 176.726 176.636 0.090 RESID 127 (L): CA 54.371 54.371 56.489 -2.118 RESID 127 (L): CB 40.322 40.322 42.698 -2.376 RESID 127 (L): H 8.109 8.109 8.010 0.099 RESID 128 (S): N 120.909 120.909 110.357 10.552 RESID 128 (S): C 172.038 172.038 174.795 -2.757 RESID 128 (S): CA 57.120 57.120 59.566 -2.446 RESID 128 (S): CB 64.353 64.353 62.432 1.921 RESID 128 (S): H 9.499 9.499 7.659 1.840 RESID 129 (L): N 122.260 122.260 124.341 -2.081 RESID 129 (L): C 176.411 176.411 177.322 -0.911 RESID 129 (L): CA 53.839 53.839 56.013 -2.174 RESID 129 (L): CB 42.539 42.539 41.117 1.422 RESID 129 (L): H 8.182 8.182 8.702 -0.520 RESID 130 (K): N 122.490 122.490 127.623 -5.133 RESID 130 (K): C 176.754 176.754 175.603 1.151 RESID 130 (K): CA 55.042 55.042 55.112 -0.070 RESID 130 (K): CB 32.518 32.518 35.144 -2.626 RESID 130 (K): H 7.536 7.536 8.710 -1.174 RESID 131 (D): N 123.217 123.217 119.298 3.919 RESID 131 (D): C 175.998 175.998 175.140 0.858 RESID 131 (D): CA 54.460 54.460 55.244 -0.784 RESID 131 (D): CB 40.233 40.233 41.092 -0.859 RESID 131 (D): H 8.782 8.782 8.370 0.412 RESID 132 (S): N 115.445 115.445 113.929 1.516 RESID 132 (S): C 171.920 171.920 171.842 0.078 RESID 132 (S): CA 55.790 55.790 57.958 -2.168 RESID 132 (S): CB 64.087 64.087 65.513 -1.426 RESID 132 (S): H 9.016 9.016 8.348 0.668 RESID 133 (W): N 124.389 124.389 121.855 2.534 RESID 133 (W): C 178.243 178.243 176.364 1.879 RESID 133 (W): CA 55.309 55.309 54.592 0.717 RESID 133 (W): CB 31.401 31.401 31.635 -0.234 RESID 133 (W): H 7.896 7.896 8.076 -0.180 RESID 134 (G): N 107.658 107.658 109.734 -2.076 RESID 134 (G): C 171.123 171.123 171.978 -0.855 RESID 134 (G): CA 44.750 44.750 43.720 1.030 RESID 134 (G): H 8.896 8.896 8.612 0.284 RESID 135 (A): N 122.244 122.244 121.325 0.919 RESID 135 (A): C 174.875 174.875 175.310 -0.435 RESID 135 (A): CA 51.141 51.141 51.542 -0.401 RESID 135 (A): CB 19.306 19.306 22.298 -2.992 RESID 135 (A): H 8.946 8.946 8.480 0.466 RESID 136 (A): N 118.579 118.579 124.121 -5.542 RESID 136 (A): C 175.434 175.434 175.665 -0.231 RESID 136 (A): CA 49.494 49.494 51.516 -2.022 RESID 136 (A): CB 23.207 23.207 22.275 0.932 RESID 136 (A): H 8.111 8.111 8.276 -0.165 RESID 137 (G): N 105.005 105.005 106.466 -1.461 RESID 137 (G): C 171.300 171.300 173.796 -2.496 RESID 137 (G): CA 43.182 43.182 44.929 -1.748 RESID 137 (G): H 8.933 8.933 8.436 0.497 RESID 138 (Q): N 115.695 115.695 120.599 -4.904 RESID 138 (Q): CA 53.263 53.263 54.221 -0.958 RESID 138 (Q): H 8.559 8.559 8.547 0.012 RESID 140 (G): N 110.307 110.307 114.056 -3.749 RESID 140 (G): C 171.329 171.329 170.612 0.717 RESID 140 (G): CA 44.617 44.617 43.203 1.414 RESID 140 (G): H 7.936 7.936 8.052 -0.116 RESID 141 (V): N 112.233 112.233 119.032 -6.799 RESID 141 (V): C 171.979 171.979 173.388 -1.409 RESID 141 (V): CA 59.914 59.914 60.565 -0.651 RESID 141 (V): CB 33.937 33.937 36.022 -2.085 RESID 141 (V): H 8.646 8.646 8.494 0.152 RESID 142 (D): N 122.520 122.520 129.490 -6.970 RESID 142 (D): C 175.259 175.259 174.558 0.701 RESID 142 (D): CA 51.711 51.711 52.191 -0.480 RESID 142 (D): CB 43.780 43.780 44.586 -0.805 RESID 142 (D): H 7.402 7.402 8.735 -1.333 RESID 143 (Y): N 122.331 122.331 120.300 2.031 RESID 143 (Y): C 173.870 173.870 173.757 0.113 RESID 143 (Y): CA 54.948 54.948 55.866 -0.918 RESID 143 (Y): CB 40.765 40.765 41.320 -0.555 RESID 143 (Y): H 9.396 9.396 8.630 0.766 RESID 144 (L): N 130.341 130.341 122.441 7.900 RESID 144 (L): C 174.786 174.786 175.623 -0.837 RESID 144 (L): CA 55.524 55.524 55.782 -0.258 RESID 144 (L): CB 40.677 40.677 42.770 -2.094 RESID 144 (L): H 8.313 8.313 8.533 -0.220 RESID 145 (I): N 124.602 124.602 120.921 3.681 RESID 145 (I): C 177.593 177.593 175.957 1.636 RESID 145 (I): CA 60.097 60.097 62.381 -2.284 RESID 145 (I): CB 36.864 36.864 40.734 -3.870 RESID 145 (I): H 8.809 8.809 8.775 0.034 RESID 146 (N): N 118.348 118.348 118.520 -0.172 RESID 146 (N): CA 51.318 51.318 52.531 -1.213 RESID 146 (N): CB 36.952 36.952 39.811 -2.859 RESID 146 (N): H 8.362 8.362 8.566 -0.204 RESID 147 (R): N 113.940 113.940 117.657 -3.717 RESID 147 (R): C 176.470 176.470 175.918 0.552 RESID 147 (R): CA 58.584 58.584 59.497 -0.913 RESID 147 (R): CB 28.705 28.705 28.084 0.621 RESID 147 (R): H 8.072 8.072 8.625 -0.553 RESID 148 (D): N 112.938 112.938 118.601 -5.663 RESID 148 (D): C 174.373 174.373 174.604 -0.231 RESID 148 (D): CA 54.327 54.327 55.528 -1.201 RESID 148 (D): CB 42.628 42.628 41.333 1.295 RESID 148 (D): H 7.668 7.668 8.386 -0.718 RESID 149 (W): N 116.148 116.148 116.556 -0.408 RESID 149 (W): C 175.574 175.574 174.644 0.930 RESID 149 (W): CA 55.486 55.486 55.818 -0.332 RESID 149 (W): CB 31.720 31.720 31.442 0.278 RESID 149 (W): H 7.788 7.788 7.619 0.169 RESID 150 (L): N 118.106 118.106 121.593 -3.487 RESID 150 (L): C 175.141 175.141 175.310 -0.169 RESID 150 (L): CA 52.155 52.155 53.754 -1.599 RESID 150 (L): CB 44.401 44.401 45.369 -0.968 RESID 150 (L): H 9.306 9.306 8.941 0.365 RESID 151 (V): N 115.211 115.211 118.797 -3.586 RESID 151 (V): C 173.524 173.524 174.328 -0.804 RESID 151 (V): CA 59.299 59.299 61.103 -1.804 RESID 151 (V): CB 33.849 33.849 32.529 1.320 RESID 151 (V): H 9.293 9.293 8.563 0.730 RESID 152 (N): N 124.526 124.526 125.713 -1.187 RESID 152 (N): CA 51.755 51.755 51.605 0.150 RESID 152 (N): CB 42.628 42.628 41.472 1.156 RESID 152 (N): H 8.893 8.893 8.973 -0.080 RESID 153 (M): N 118.533 118.533 123.190 -4.657 RESID 153 (M): C 173.987 173.987 174.346 -0.359 RESID 153 (M): CA 54.017 54.017 55.273 -1.256 RESID 153 (M): CB 36.243 36.243 37.684 -1.441 RESID 153 (M): H 8.003 8.003 9.342 -1.339 RESID 154 (S): N 113.225 113.225 116.223 -2.998 RESID 154 (S): C 172.120 172.120 171.918 0.202 RESID 154 (S): CA 56.550 56.550 57.232 -0.682 RESID 154 (S): CB 64.619 64.619 66.088 -1.469 RESID 154 (S): H 9.191 9.191 9.124 0.067 RESID 155 (V): N 119.543 119.543 118.346 1.197 RESID 155 (V): C 173.973 173.973 173.093 0.880 RESID 155 (V): CA 59.382 59.382 61.892 -2.510 RESID 155 (V): H 9.190 9.190 8.199 0.991 RESID 156 (W): N 124.596 124.596 127.041 -2.445 RESID 156 (W): C 175.237 175.237 174.260 0.977 RESID 156 (W): CA 53.263 53.263 56.431 -3.167 RESID 156 (W): CB 33.228 33.228 32.895 0.333 RESID 156 (W): H 9.883 9.883 8.130 1.753 RESID 160 (I): N 123.211 123.211 115.330 7.881 RESID 160 (I): C 173.545 173.545 173.493 0.052 RESID 160 (I): CA 60.269 60.269 60.021 0.248 RESID 160 (I): H 7.948 7.948 8.009 -0.061 RESID 161 (D): N 128.357 128.357 123.398 4.959 RESID 161 (D): CA 52.421 52.421 53.707 -1.286 RESID 161 (D): CB 41.830 41.830 41.536 0.294 RESID 161 (D): H 8.302 8.302 8.388 -0.086 RESID 162 (T): N 117.472 117.472 111.425 6.047 RESID 162 (T): CA 57.259 57.259 60.277 -3.018 RESID 162 (T): CB 68.167 68.167 71.335 -3.168 RESID 162 (T): H 8.788 8.788 7.655 1.133 RESID 163 (T): N 120.189 120.189 119.356 0.833 RESID 163 (T): CA 60.629 60.629 61.715 -1.085 RESID 163 (T): CB 68.278 68.278 69.486 -1.208 RESID 163 (T): H 8.429 8.429 8.571 -0.142 RESID 164 (A): N 127.991 127.991 128.692 -0.701 RESID 164 (A): C 174.993 174.993 175.421 -0.428 RESID 164 (A): CA 49.190 49.190 50.588 -1.398 RESID 164 (A): CB 18.951 18.951 22.341 -3.390 RESID 164 (A): H 9.428 9.428 8.503 0.925 RESID 165 (N): N 122.214 122.214 123.784 -1.570 RESID 165 (N): C 173.047 173.047 173.689 -0.642 RESID 165 (N): CA 51.141 51.141 52.573 -1.432 RESID 165 (N): CB 40.056 40.056 40.573 -0.517 RESID 165 (N): H 9.216 9.216 8.385 0.831 RESID 166 (Y): N 116.330 116.330 115.788 0.542 RESID 166 (Y): C 172.260 172.260 173.852 -1.592 RESID 166 (Y): CA 55.397 55.397 57.017 -1.620 RESID 166 (Y): CB 37.662 37.662 39.219 -1.557 RESID 166 (Y): H 7.816 7.816 7.158 0.658 RESID 167 (K): N 117.734 117.734 121.825 -4.091 RESID 167 (K): C 174.760 174.760 174.626 0.134 RESID 167 (K): CA 53.751 53.751 54.983 -1.232 RESID 167 (K): CB 34.381 34.381 36.595 -2.214 RESID 167 (K): H 9.100 9.100 7.902 1.198 RESID 168 (L): N 121.623 121.623 119.410 2.213 RESID 168 (L): C 177.877 177.877 176.358 1.519 RESID 168 (L): CA 52.509 52.509 53.885 -1.376 RESID 168 (L): CB 42.894 42.894 42.337 0.556 RESID 168 (L): H 8.372 8.372 8.479 -0.107 RESID 169 (G): N 119.264 119.264 108.725 10.539 RESID 169 (G): C 175.602 175.602 174.840 0.762 RESID 169 (G): CA 46.257 46.257 45.593 0.664 RESID 169 (G): H 9.603 9.603 8.582 1.021 RESID 170 (G): N 104.659 104.659 109.711 -5.052 RESID 170 (G): C 172.570 172.570 172.530 0.040 RESID 170 (G): CA 44.040 44.040 45.498 -1.458 RESID 170 (G): H 8.381 8.381 8.314 0.067 RESID 171 (A): N 123.570 123.570 123.722 -0.152 RESID 171 (A): C 177.569 177.569 175.925 1.644 RESID 171 (A): CA 49.893 49.893 51.733 -1.840 RESID 171 (A): CB 18.330 18.330 19.599 -1.269 RESID 171 (A): H 7.650 7.650 7.776 -0.126 RESID 172 (Q): N 124.057 124.057 120.813 3.244 RESID 172 (Q): C 174.869 174.869 175.653 -0.784 RESID 172 (Q): CA 56.018 56.018 55.914 0.104 RESID 172 (Q): CB 28.173 28.173 27.809 0.364 RESID 172 (Q): H 8.840 8.840 8.329 0.511 RESID 173 (Q): N 124.328 124.328 123.515 0.813 RESID 173 (Q): C 174.953 174.953 174.389 0.564 RESID 173 (Q): CA 52.155 52.155 55.024 -2.869 RESID 173 (Q): CB 29.415 29.415 30.641 -1.226 RESID 173 (Q): H 9.023 9.023 8.327 0.696 RESID 174 (H): N 115.629 115.629 114.647 0.982 RESID 174 (H): C 173.103 173.103 173.330 -0.227 RESID 174 (H): CA 53.446 53.446 54.887 -1.441 RESID 174 (H): CB 29.681 29.681 31.629 -1.948 RESID 174 (H): H 8.227 8.227 8.146 0.081 RESID 175 (D): N 120.615 120.615 123.522 -2.907 RESID 175 (D): C 175.013 175.013 175.145 -0.132 RESID 175 (D): CA 52.731 52.731 53.075 -0.344 RESID 175 (D): CB 45.111 45.111 44.891 0.220 RESID 175 (D): H 8.964 8.964 8.589 0.375 RESID 176 (S): N 118.175 118.175 119.044 -0.869 RESID 176 (S): C 173.496 173.496 174.928 -1.432 RESID 176 (S): CA 57.697 57.697 58.196 -0.499 RESID 176 (S): CB 62.757 62.757 63.439 -0.682 RESID 176 (S): H 9.137 9.137 8.659 0.478 RESID 177 (V): N 123.737 123.737 128.592 -4.855 RESID 177 (V): C 173.398 173.398 174.501 -1.103 RESID 177 (V): CA 60.277 60.277 62.506 -2.229 RESID 177 (V): CB 32.518 32.518 31.750 0.768 RESID 177 (V): H 8.492 8.492 8.642 -0.150 RESID 178 (R): N 127.628 127.628 127.976 -0.348 RESID 178 (R): C 175.097 175.097 174.630 0.467 RESID 178 (R): CA 54.017 54.017 54.934 -0.917 RESID 178 (R): CB 29.149 29.149 30.500 -1.351 RESID 178 (R): H 8.513 8.513 8.141 0.372 RESID 182 (W): N 115.616 115.616 117.785 -2.169 RESID 182 (W): C 176.613 176.613 175.485 1.128 RESID 182 (W): CA 55.228 55.228 56.855 -1.627 RESID 182 (W): CB 31.809 31.809 30.722 1.087 RESID 182 (W): H 7.491 7.491 8.667 -1.176 RESID 183 (V): N 121.618 121.618 119.866 1.752 RESID 183 (V): CA 58.628 58.628 61.456 -2.829 RESID 183 (V): CB 32.696 32.696 34.206 -1.510 RESID 183 (V): H 9.372 9.372 8.762 0.610 RESID 185 (M): N 129.032 129.032 126.943 2.089 RESID 185 (M): C 172.186 172.186 174.775 -2.589 RESID 185 (M): CA 53.091 53.091 55.218 -2.127 RESID 185 (M): CB 33.405 33.405 34.404 -0.999 RESID 185 (M): H 9.615 9.615 8.347 1.268 RESID 186 (F): N 124.085 124.085 119.920 4.165 RESID 186 (F): C 174.816 174.816 173.714 1.102 RESID 186 (F): CA 55.131 55.131 56.458 -1.327 RESID 186 (F): CB 40.588 40.588 41.551 -0.963 RESID 186 (F): H 7.976 7.976 8.099 -0.123 RESID 187 (S): N 116.369 116.369 117.864 -1.495 RESID 187 (S): C 171.305 171.305 172.535 -1.230 RESID 187 (S): CA 57.348 57.348 57.411 -0.063 RESID 187 (S): CB 66.127 66.127 66.587 -0.460 RESID 187 (S): H 9.355 9.355 9.089 0.266 RESID 188 (A): N 119.248 119.248 123.368 -4.120 RESID 188 (A): C 175.996 175.996 177.206 -1.210 RESID 188 (A): CA 49.085 49.085 50.668 -1.583 RESID 188 (A): CB 21.079 21.079 20.540 0.539 RESID 188 (A): H 8.300 8.300 8.282 0.018 RESID 189 (G): N 104.914 104.914 107.334 -2.420 RESID 189 (G): C 170.650 170.650 172.672 -2.022 RESID 189 (G): CA 44.046 44.046 45.692 -1.646 RESID 189 (G): H 9.235 9.235 8.257 0.978 RESID 190 (Y): N 121.149 121.149 122.402 -1.253 RESID 190 (Y): C 173.608 173.608 174.557 -0.949 RESID 190 (Y): CA 55.131 55.131 53.977 1.154 RESID 190 (Y): CB 42.362 42.362 41.453 0.909 RESID 190 (Y): H 8.865 8.865 8.409 0.456 RESID 191 (R): N 125.697 125.697 124.010 1.687 RESID 191 (R): CA 53.529 53.529 56.314 -2.785 RESID 191 (R): CB 29.947 29.947 30.130 -0.183 RESID 191 (R): H 7.469 7.469 8.578 -1.109 N HA C CA CB H RESID 3 (E): -3.580 ----- 0.223 -1.966 -1.167 -1.098 RESID 4 (A): -1.710 ----- 0.526 -0.428 -0.345 0.428 RESID 5 (G): 3.878 ----- -1.019 -1.489 ----- 1.321 RESID 6 (E): 1.921 ----- -1.270 0.179 0.612 0.143 RESID 7 (F): 3.595 ----- -0.114 -1.893 0.742 0.103 RESID 8 (F): -4.646 ----- -2.468 -1.952 -2.762 -0.719 RESID 9 (M): 2.502 ----- 0.855 -2.713 -0.021 -0.459 RESID 10 (R): -3.049 ----- 1.621 -0.421 -2.905 -0.054 RESID 11 (A): -2.869 ----- -1.031 -2.307 1.159 0.751 RESID 12 (G): 0.183 ----- -1.392 0.357 ----- 0.638 RESID 13 (S): -4.881 ----- 1.911 -1.608 0.986 -0.005 RESID 14 (A): -0.789 ----- ----- -0.585 -4.324 0.707 RESID 15 (T): 0.262 ----- 1.519 -1.153 0.388 0.348 RESID 16 (V): -0.940 ----- -1.729 -1.617 -1.837 0.251 RESID 17 (R): 1.052 ----- -1.160 -3.179 0.083 0.901 RESID 19 (T): 5.679 ----- ----- 0.080 -0.882 0.032 RESID 20 (E): 4.463 ----- 1.627 -2.259 -0.212 -0.520 RESID 21 (G): 1.626 ----- 0.113 -0.231 ----- 0.159 RESID 22 (A): 0.659 ----- 0.326 -0.546 -1.362 0.032 RESID 23 (G): -1.464 ----- 0.594 -0.138 ----- 0.379 RESID 24 (G): -1.788 ----- 0.870 -0.124 ----- 0.303 RESID 25 (T): 0.667 ----- 1.834 -1.748 0.736 -0.207 RESID 26 (L): 2.040 ----- 2.912 -0.154 -2.977 0.650 RESID 27 (G): -3.020 ----- 2.054 -0.504 ----- 0.123 RESID 28 (S): 1.132 ----- ----- 0.211 -1.913 -0.145 RESID 29 (L): 0.784 ----- 1.029 -0.813 -2.319 -0.128 RESID 30 (G): 0.170 ----- 0.142 0.027 ----- -0.455 RESID 31 (G): 1.861 ----- 1.183 -1.138 ----- 0.379 RESID 32 (F): -0.660 ----- -0.168 -1.104 -1.925 -0.299 RESID 33 (S): 2.690 ----- -0.554 -1.643 -0.509 0.422 RESID 34 (V): 4.615 ----- ----- -1.712 0.222 0.441 RESID 35 (T): 0.764 ----- ----- -1.659 0.570 -0.246 RESID 36 (N): -3.401 ----- ----- -1.545 -0.473 0.239 RESID 37 (N): -2.707 ----- ----- 0.878 3.808 -0.075 RESID 38 (T): 6.581 ----- ----- -1.639 -0.115 -0.255 RESID 40 (L): -1.294 ----- ----- -1.282 -1.080 -0.829 RESID 41 (G): 1.287 ----- -1.194 -1.716 ----- 0.811 RESID 42 (L): 2.830 ----- 0.512 -3.120 -1.957 0.066 RESID 43 (T): -4.606 ----- 0.248 -4.129 -1.815 0.065 RESID 44 (F): -4.575 ----- -0.661 -1.240 -2.431 -0.721 RESID 45 (T): 0.454 ----- -1.927 -1.277 -2.717 -1.341 RESID 46 (Y): -2.760 ----- 1.815 -1.895 0.199 -0.197 RESID 47 (M): -0.019 ----- 0.572 -3.026 -9.067 -0.249 RESID 48 (A): 4.912 ----- 1.842 -0.756 -2.019 0.227 RESID 49 (T): -4.123 ----- -0.157 -4.793 2.915 -0.113 RESID 50 (D): -6.153 ----- 0.517 0.644 0.182 0.360 RESID 51 (N): -1.283 ----- -2.080 0.014 3.001 -0.527 RESID 52 (I): 2.486 ----- 0.922 -0.899 -4.801 0.401 RESID 53 (G): 2.433 ----- -0.476 -1.409 ----- 0.029 RESID 54 (V): 0.451 ----- -0.783 -1.190 -1.641 0.260 RESID 55 (E): 1.744 ----- -1.045 -1.290 1.412 0.350 RESID 56 (L): 0.239 ----- -0.392 -1.605 1.887 0.281 RESID 57 (L): -1.052 ----- -0.080 -1.091 -1.726 0.322 RESID 58 (A): -1.078 ----- -2.517 -2.410 -1.526 0.581 RESID 59 (A): -7.218 ----- -0.100 -2.174 -1.284 -1.359 RESID 60 (T): -8.259 ----- -2.246 -1.743 -4.754 -0.732 RESID 62 (F): -0.104 ----- 0.472 -0.628 -2.501 -0.422 RESID 63 (R): -4.481 ----- 0.225 -2.142 -0.354 -1.337 RESID 64 (H): -4.865 ----- ----- -3.137 ----- 0.385 RESID 66 (I): 1.429 ----- -1.428 -2.598 2.888 -0.184 RESID 67 (G): -2.804 ----- -0.393 -0.664 ----- 0.241 RESID 68 (T): -7.711 ----- 1.904 -2.783 -0.746 -0.084 RESID 69 (R): -2.848 ----- 0.489 0.102 -2.203 -0.279 RESID 70 (A): -3.187 ----- 0.750 -1.089 -0.365 -0.116 RESID 71 (T): -1.485 ----- 0.516 -1.085 -0.591 -0.026 RESID 72 (G): -2.474 ----- 0.720 -1.881 ----- 0.254 RESID 73 (D): 3.359 ----- 2.268 -0.199 -1.249 0.708 RESID 74 (I): -5.307 ----- 0.413 -1.206 2.178 0.734 RESID 75 (A): 0.473 ----- ----- -0.505 0.558 0.564 RESID 76 (T): -0.735 ----- -0.237 -0.939 0.416 0.133 RESID 77 (V): -8.777 ----- 0.471 -3.444 -0.212 0.043 RESID 78 (H): -8.591 ----- -0.446 -2.031 -2.951 -0.925 RESID 79 (H): -9.830 ----- -0.951 0.011 2.544 -0.103 RESID 80 (L): -4.056 ----- 0.853 -1.073 3.993 -0.397 RESID 83 (T): -0.038 ----- -2.212 0.306 -0.306 -0.958 RESID 84 (L): 6.948 ----- -0.624 -1.756 -0.885 0.149 RESID 85 (M): -1.377 ----- 1.145 -0.665 -1.503 0.926 RESID 86 (A): -3.994 ----- 0.263 -1.968 -1.253 0.116 RESID 87 (Q): -5.028 ----- 1.405 -1.675 1.042 0.287 RESID 88 (W): -10.411 ----- 1.274 -0.845 -1.352 -0.145 RESID 89 (Y): -3.962 ----- 2.738 -3.168 ----- -0.538 RESID 90 (F): -5.177 ----- 2.068 0.484 -1.774 1.837 RESID 91 (G): -5.846 ----- -0.641 -0.366 ----- 1.454 RESID 92 (D): -2.349 ----- 0.592 -3.353 0.918 0.484 RESID 93 (A): -10.254 ----- 2.165 1.267 -3.974 0.267 RESID 94 (S): -4.039 ----- 1.509 -0.693 0.332 0.368 RESID 95 (S): 1.385 ----- ----- 1.791 -1.173 0.192 RESID 96 (K): -0.396 ----- ----- -1.519 -0.817 0.681 RESID 97 (F): 3.817 ----- ----- -1.270 -0.055 0.726 RESID 98 (R): -0.624 ----- -1.299 -0.706 -0.092 -0.005 RESID 100 (Y): 4.548 ----- -0.018 -2.242 0.517 0.510 RESID 101 (V): -11.694 ----- -2.207 -4.373 2.679 0.084 RESID 102 (G): -5.824 ----- -0.630 1.521 ----- -0.299 RESID 103 (A): 0.113 ----- -0.486 -0.956 -0.451 0.784 RESID 104 (G): -3.515 ----- -1.780 1.567 ----- 0.237 RESID 105 (I): -8.345 ----- -2.698 -3.027 1.905 0.033 RESID 106 (N): -2.688 ----- -2.479 -1.004 0.694 1.298 RESID 107 (Y): -4.021 ----- -1.700 -3.197 1.619 -0.212 RESID 108 (T): -5.252 ----- -1.226 -0.311 -2.030 -0.343 RESID 109 (T): 1.137 ----- -2.282 -3.220 ----- -0.848 RESID 112 (D): -4.106 ----- 1.724 -0.961 -5.950 0.279 RESID 113 (N): -3.198 ----- 0.048 -2.276 -1.114 -0.121 RESID 114 (G): -4.142 ----- -2.708 -1.339 ----- 0.231 RESID 115 (F): -6.630 ----- 1.547 -1.974 0.488 0.785 RESID 116 (N): -4.403 ----- 0.266 -2.377 -3.629 0.743 RESID 117 (D): -3.622 ----- 0.518 -1.266 -2.332 -0.296 RESID 118 (H): 0.432 ----- 0.902 -1.781 -3.015 -0.043 RESID 119 (G): 0.669 ----- -0.825 -0.038 ----- 0.277 RESID 120 (K): 0.306 ----- 2.235 -0.150 -1.162 0.744 RESID 121 (E): 2.159 ----- 0.538 -0.548 -1.729 0.493 RESID 122 (A): 0.283 ----- -1.143 -0.447 -2.649 0.068 RESID 123 (G): -3.845 ----- 1.543 -0.886 ----- -0.058 RESID 124 (L): 4.387 ----- 0.951 -1.430 -7.227 -0.527 RESID 125 (S): -4.386 ----- -0.983 -1.105 2.142 0.073 RESID 126 (D): -6.473 ----- -2.338 0.386 -0.647 0.722 RESID 127 (L): -1.799 ----- 0.090 -2.118 -2.376 0.099 RESID 128 (S): 10.552 ----- -2.757 -2.446 1.921 1.840 RESID 129 (L): -2.081 ----- -0.911 -2.174 1.422 -0.520 RESID 130 (K): -5.133 ----- 1.151 -0.070 -2.626 -1.174 RESID 131 (D): 3.919 ----- 0.858 -0.784 -0.859 0.412 RESID 132 (S): 1.516 ----- 0.078 -2.168 -1.426 0.668 RESID 133 (W): 2.534 ----- 1.879 0.717 -0.234 -0.180 RESID 134 (G): -2.076 ----- -0.855 1.030 ----- 0.284 RESID 135 (A): 0.919 ----- -0.435 -0.401 -2.992 0.466 RESID 136 (A): -5.542 ----- -0.231 -2.022 0.932 -0.165 RESID 137 (G): -1.461 ----- -2.496 -1.748 ----- 0.497 RESID 138 (Q): -4.904 ----- ----- -0.958 ----- 0.012 RESID 140 (G): -3.749 ----- 0.717 1.414 ----- -0.116 RESID 141 (V): -6.799 ----- -1.409 -0.651 -2.085 0.152 RESID 142 (D): -6.970 ----- 0.701 -0.480 -0.805 -1.333 RESID 143 (Y): 2.031 ----- 0.113 -0.918 -0.555 0.766 RESID 144 (L): 7.900 ----- -0.837 -0.258 -2.094 -0.220 RESID 145 (I): 3.681 ----- 1.636 -2.284 -3.870 0.034 RESID 146 (N): -0.172 ----- ----- -1.213 -2.859 -0.204 RESID 147 (R): -3.717 ----- 0.552 -0.913 0.621 -0.553 RESID 148 (D): -5.663 ----- -0.231 -1.201 1.295 -0.718 RESID 149 (W): -0.408 ----- 0.930 -0.332 0.278 0.169 RESID 150 (L): -3.487 ----- -0.169 -1.599 -0.968 0.365 RESID 151 (V): -3.586 ----- -0.804 -1.804 1.320 0.730 RESID 152 (N): -1.187 ----- ----- 0.150 1.156 -0.080 RESID 153 (M): -4.657 ----- -0.359 -1.256 -1.441 -1.339 RESID 154 (S): -2.998 ----- 0.202 -0.682 -1.469 0.067 RESID 155 (V): 1.197 ----- 0.880 -2.510 ----- 0.991 RESID 156 (W): -2.445 ----- 0.977 -3.167 0.333 1.753 RESID 160 (I): 7.881 ----- 0.052 0.248 ----- -0.061 RESID 161 (D): 4.959 ----- ----- -1.286 0.294 -0.086 RESID 162 (T): 6.047 ----- ----- -3.018 -3.168 1.133 RESID 163 (T): 0.833 ----- ----- -1.085 -1.208 -0.142 RESID 164 (A): -0.701 ----- -0.428 -1.398 -3.390 0.925 RESID 165 (N): -1.570 ----- -0.642 -1.432 -0.517 0.831 RESID 166 (Y): 0.542 ----- -1.592 -1.620 -1.557 0.658 RESID 167 (K): -4.091 ----- 0.134 -1.232 -2.214 1.198 RESID 168 (L): 2.213 ----- 1.519 -1.376 0.556 -0.107 RESID 169 (G): 10.539 ----- 0.762 0.664 ----- 1.021 RESID 170 (G): -5.052 ----- 0.040 -1.458 ----- 0.067 RESID 171 (A): -0.152 ----- 1.644 -1.840 -1.269 -0.126 RESID 172 (Q): 3.244 ----- -0.784 0.104 0.364 0.511 RESID 173 (Q): 0.813 ----- 0.564 -2.869 -1.226 0.696 RESID 174 (H): 0.982 ----- -0.227 -1.441 -1.948 0.081 RESID 175 (D): -2.907 ----- -0.132 -0.344 0.220 0.375 RESID 176 (S): -0.869 ----- -1.432 -0.499 -0.682 0.478 RESID 177 (V): -4.855 ----- -1.103 -2.229 0.768 -0.150 RESID 178 (R): -0.348 ----- 0.467 -0.917 -1.351 0.372 RESID 182 (W): -2.169 ----- 1.128 -1.627 1.087 -1.176 RESID 183 (V): 1.752 ----- ----- -2.829 -1.510 0.610 RESID 185 (M): 2.089 ----- -2.589 -2.127 -0.999 1.268 RESID 186 (F): 4.165 ----- 1.102 -1.327 -0.963 -0.123 RESID 187 (S): -1.495 ----- -1.230 -0.063 -0.460 0.266 RESID 188 (A): -4.120 ----- -1.210 -1.583 0.539 0.018 RESID 189 (G): -2.420 ----- -2.022 -1.646 ----- 0.978 RESID 190 (Y): -1.253 ----- -0.949 1.154 0.909 0.456 RESID 191 (R): 1.687 ----- ----- -2.785 -0.183 -1.109 DATA CS_STAT_INFO N RMS: 4.098 ppm Count: 173 Average Difference: 1.171 +/- 3.938 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: 1.305 ppm Count: 151 Average Difference: 0.054 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 173 Average Difference: 1.237 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 2.197 ppm Count: 143 Average Difference: 0.827 +/- 2.043 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 173 Average Difference: -0.133 +/- 0.603 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 114.086 5.128 RESID 2 (H): C 171.081 171.081 172.829 -1.748 RESID 2 (H): CA 52.288 52.288 55.734 -3.446 RESID 2 (H): CB 23.296 23.296 30.377 -7.081 RESID 2 (H): H 8.422 8.422 8.120 0.302 RESID 3 (E): N 113.500 113.500 119.094 -5.594 RESID 3 (E): C 174.619 174.619 174.704 -0.085 RESID 3 (E): CA 53.662 53.662 54.587 -0.925 RESID 3 (E): CB 29.415 29.415 33.370 -3.955 RESID 3 (E): H 6.642 6.642 8.005 -1.363 RESID 4 (A): N 120.680 120.680 121.853 -1.173 RESID 4 (A): C 178.439 178.439 178.398 0.041 RESID 4 (A): CA 52.376 52.376 54.230 -1.854 RESID 4 (A): CB 17.443 17.443 18.154 -0.711 RESID 4 (A): H 8.701 8.701 8.418 0.283 RESID 5 (G): N 112.786 112.786 112.055 0.731 RESID 5 (G): C 173.309 173.309 173.801 -0.492 RESID 5 (G): CA 43.553 43.553 44.854 -1.301 RESID 5 (G): H 9.294 9.294 8.443 0.851 RESID 6 (E): N 121.755 121.755 119.354 2.401 RESID 6 (E): C 173.693 173.693 175.236 -1.543 RESID 6 (E): CA 56.018 56.018 54.464 1.554 RESID 6 (E): CB 31.188 31.188 33.102 -1.914 RESID 6 (E): H 7.955 7.955 7.769 0.186 RESID 7 (F): N 124.802 124.802 121.955 2.847 RESID 7 (F): C 174.039 174.039 174.711 -0.672 RESID 7 (F): CA 54.333 54.333 57.822 -3.489 RESID 7 (F): CB 41.741 41.741 42.278 -0.537 RESID 7 (F): H 8.648 8.648 8.918 -0.270 RESID 8 (F): N 121.132 121.132 123.061 -1.929 RESID 8 (F): C 171.861 171.861 174.290 -2.429 RESID 8 (F): CA 54.549 54.549 57.155 -2.606 RESID 8 (F): CB 40.677 40.677 44.220 -3.543 RESID 8 (F): H 8.574 8.574 9.473 -0.899 RESID 9 (M): N 120.391 120.391 119.821 0.570 RESID 9 (M): C 174.166 174.166 174.712 -0.546 RESID 9 (M): CA 52.199 52.199 54.917 -2.718 RESID 9 (M): CB 37.307 37.307 35.590 1.717 RESID 9 (M): H 8.541 8.541 9.373 -0.832 RESID 10 (R): N 117.892 117.892 118.982 -1.090 RESID 10 (R): C 175.289 175.289 174.142 1.147 RESID 10 (R): CA 53.446 53.446 54.633 -1.187 RESID 10 (R): CB 31.366 31.366 35.429 -4.063 RESID 10 (R): H 8.357 8.357 8.963 -0.606 RESID 11 (A): N 119.664 119.664 122.245 -2.581 RESID 11 (A): C 176.057 176.057 176.385 -0.328 RESID 11 (A): CA 49.632 49.632 50.699 -1.067 RESID 11 (A): CB 21.518 21.518 20.464 1.054 RESID 11 (A): H 9.154 9.154 8.249 0.905 RESID 12 (G): N 106.262 106.262 107.599 -1.337 RESID 12 (G): C 172.068 172.068 172.163 -0.095 RESID 12 (G): CA 45.149 45.149 44.773 0.376 RESID 12 (G): H 8.655 8.655 8.420 0.235 RESID 13 (S): N 116.893 116.893 119.063 -2.170 RESID 13 (S): C 173.604 173.604 173.601 0.003 RESID 13 (S): CA 56.367 56.367 57.050 -0.683 RESID 13 (S): CB 64.087 64.087 64.475 -0.388 RESID 13 (S): H 8.644 8.644 8.415 0.229 RESID 14 (A): N 125.234 125.234 130.289 -5.055 RESID 14 (A): CA 49.627 49.627 51.116 -1.489 RESID 14 (A): CB 18.330 18.330 19.195 -0.865 RESID 14 (A): H 9.120 9.120 8.216 0.904 RESID 15 (T): N 121.303 121.303 122.348 -1.045 RESID 15 (T): C 175.230 175.230 174.127 1.103 RESID 15 (T): CA 60.895 60.895 61.134 -0.239 RESID 15 (T): CB 70.029 70.029 68.542 1.487 RESID 15 (T): H 9.351 9.351 8.421 0.930 RESID 16 (V): N 126.781 126.781 127.468 -0.687 RESID 16 (V): C 174.432 174.432 176.589 -2.157 RESID 16 (V): CA 60.806 60.806 62.701 -1.895 RESID 16 (V): CB 30.922 30.922 32.172 -1.250 RESID 16 (V): H 9.110 9.110 8.285 0.825 RESID 17 (R): N 129.806 129.806 129.445 0.361 RESID 17 (R): C 173.440 173.440 175.259 -1.819 RESID 17 (R): CA 51.407 51.407 54.989 -3.582 RESID 17 (R): CB 30.302 30.302 30.160 0.142 RESID 17 (R): H 9.325 9.325 8.621 0.704 RESID 19 (T): N 114.402 114.402 110.147 4.255 RESID 19 (T): CA 61.022 61.022 62.913 -1.891 RESID 19 (T): CB 69.142 69.142 70.137 -0.995 RESID 19 (T): H 8.021 8.021 8.507 -0.486 RESID 20 (E): N 123.598 123.598 119.534 4.064 RESID 20 (E): C 177.007 177.007 175.709 1.298 RESID 20 (E): CA 55.480 55.480 56.259 -0.779 RESID 20 (E): CB 28.794 28.794 30.826 -2.032 RESID 20 (E): H 8.601 8.601 7.824 0.777 RESID 21 (G): N 110.237 110.237 108.135 2.102 RESID 21 (G): C 174.077 174.077 173.394 0.683 RESID 21 (G): CA 44.661 44.661 44.763 -0.102 RESID 21 (G): H 8.530 8.530 8.148 0.382 RESID 22 (A): N 123.476 123.476 122.513 0.963 RESID 22 (A): C 178.158 178.158 177.430 0.728 RESID 22 (A): CA 51.755 51.755 52.031 -0.276 RESID 22 (A): CB 17.778 17.778 19.131 -1.353 RESID 22 (A): H 8.279 8.279 8.066 0.213 RESID 23 (G): N 107.265 107.265 109.597 -2.332 RESID 23 (G): C 174.727 174.727 174.341 0.386 RESID 23 (G): CA 44.440 44.440 44.889 -0.449 RESID 23 (G): H 8.452 8.452 8.184 0.268 RESID 24 (G): N 108.306 108.306 109.713 -1.407 RESID 24 (G): C 174.786 174.786 173.451 1.335 RESID 24 (G): CA 44.440 44.440 45.135 -0.695 RESID 24 (G): H 8.221 8.221 7.831 0.390 RESID 25 (T): N 114.381 114.381 112.365 2.016 RESID 25 (T): C 175.170 175.170 176.016 -0.846 RESID 25 (T): CA 61.599 61.599 62.243 -0.644 RESID 25 (T): CB 68.521 68.521 69.358 -0.837 RESID 25 (T): H 8.213 8.213 8.142 0.071 RESID 26 (L): N 123.038 123.038 122.827 0.211 RESID 26 (L): C 177.918 177.918 176.748 1.170 RESID 26 (L): CA 54.682 54.682 55.667 -0.985 RESID 26 (L): CB 40.145 40.145 42.439 -2.294 RESID 26 (L): H 8.425 8.425 8.254 0.171 RESID 27 (G): N 108.786 108.786 104.645 4.141 RESID 27 (G): C 175.023 175.023 173.722 1.301 RESID 27 (G): CA 44.839 44.839 44.797 0.042 RESID 27 (G): H 8.260 8.260 7.615 0.645 RESID 28 (S): N 116.175 116.175 115.476 0.699 RESID 28 (S): CA 58.140 58.140 58.136 0.004 RESID 28 (S): CB 62.846 62.846 64.099 -1.253 RESID 28 (S): H 8.330 8.330 8.465 -0.135 RESID 29 (L): N 122.260 122.260 119.935 2.325 RESID 29 (L): C 177.512 177.512 176.185 1.327 RESID 29 (L): CA 54.416 54.416 55.804 -1.388 RESID 29 (L): CB 40.322 40.322 42.185 -1.863 RESID 29 (L): H 8.157 8.157 7.922 0.235 RESID 30 (G): N 107.575 107.575 105.412 2.163 RESID 30 (G): C 174.225 174.225 173.739 0.486 RESID 30 (G): CA 44.528 44.528 44.215 0.313 RESID 30 (G): H 8.144 8.144 8.625 -0.481 RESID 31 (G): N 107.996 107.996 108.768 -0.772 RESID 31 (G): C 173.664 173.664 172.788 0.876 RESID 31 (G): CA 44.218 44.218 44.593 -0.375 RESID 31 (G): H 8.044 8.044 7.700 0.344 RESID 32 (F): N 119.248 119.248 122.497 -3.249 RESID 32 (F): C 175.495 175.495 175.046 0.449 RESID 32 (F): CA 56.373 56.373 57.714 -1.341 RESID 32 (F): CB 39.258 39.258 41.100 -1.842 RESID 32 (F): H 8.181 8.181 8.242 -0.061 RESID 33 (S): N 117.720 117.720 122.226 -4.506 RESID 33 (S): C 173.368 173.368 172.979 0.389 RESID 33 (S): CA 55.746 55.746 57.505 -1.759 RESID 33 (S): CB 64.265 64.265 62.938 1.327 RESID 33 (S): H 8.771 8.771 8.697 0.074 RESID 34 (V): N 123.007 123.007 125.088 -2.081 RESID 34 (V): CA 59.426 59.426 61.430 -2.004 RESID 34 (V): CB 32.785 32.785 33.719 -0.934 RESID 34 (V): H 8.525 8.525 8.147 0.378 RESID 35 (T): N 115.459 115.459 120.346 -4.887 RESID 35 (T): CA 61.200 61.200 62.123 -0.923 RESID 35 (T): CB 69.851 69.851 69.197 0.654 RESID 35 (T): H 8.147 8.147 8.461 -0.314 RESID 36 (N): N 118.274 118.274 124.294 -6.020 RESID 36 (N): CA 51.407 51.407 52.573 -1.166 RESID 36 (N): CB 38.105 38.105 39.038 -0.933 RESID 36 (N): H 8.719 8.719 8.569 0.150 RESID 37 (N): N 115.657 115.657 117.188 -1.531 RESID 37 (N): CA 54.865 54.865 53.263 1.602 RESID 37 (N): CB 44.312 44.312 38.351 5.961 RESID 37 (N): H 8.432 8.432 8.535 -0.103 RESID 38 (T): N 122.444 122.444 116.091 6.353 RESID 38 (T): CA 61.288 61.288 62.029 -0.741 RESID 38 (T): CB 69.142 69.142 68.856 0.286 RESID 38 (T): H 8.095 8.095 8.563 -0.468 RESID 40 (L): N 120.457 120.457 119.357 1.100 RESID 40 (L): CA 54.327 54.327 54.519 -0.192 RESID 40 (L): CB 41.218 41.218 42.896 -1.678 RESID 40 (L): H 6.902 6.902 8.534 -1.632 RESID 41 (G): N 111.223 111.223 110.291 0.932 RESID 41 (G): C 171.034 171.034 172.360 -1.326 RESID 41 (G): CA 42.843 42.843 43.985 -1.142 RESID 41 (G): H 8.978 8.978 8.671 0.307 RESID 42 (L): N 122.123 122.123 122.941 -0.818 RESID 42 (L): C 175.350 175.350 176.281 -0.931 RESID 42 (L): CA 52.155 52.155 54.307 -2.152 RESID 42 (L): CB 45.377 45.377 43.242 2.135 RESID 42 (L): H 8.679 8.679 8.455 0.224 RESID 43 (T): N 109.917 109.917 119.163 -9.246 RESID 43 (T): C 173.516 173.516 173.226 0.290 RESID 43 (T): CA 58.057 58.057 61.407 -3.350 RESID 43 (T): CB 70.029 70.029 70.504 -0.476 RESID 43 (T): H 8.792 8.792 8.557 0.235 RESID 44 (F): N 118.699 118.699 126.196 -7.497 RESID 44 (F): C 173.917 173.917 174.856 -0.939 RESID 44 (F): CA 55.480 55.480 56.540 -1.060 RESID 44 (F): CB 40.765 40.765 41.489 -0.724 RESID 44 (F): H 8.566 8.566 9.099 -0.533 RESID 45 (T): N 118.229 118.229 121.274 -3.045 RESID 45 (T): C 170.886 170.886 173.189 -2.303 RESID 45 (T): CA 60.097 60.097 59.316 0.781 RESID 45 (T): CB 68.433 68.433 69.578 -1.145 RESID 45 (T): H 7.903 7.903 8.951 -1.048 RESID 46 (Y): N 124.450 124.450 124.386 0.064 RESID 46 (Y): C 174.254 174.254 173.891 0.363 RESID 46 (Y): CA 54.150 54.150 54.515 -0.365 RESID 46 (Y): CB 42.273 42.273 40.695 1.578 RESID 46 (Y): H 8.941 8.941 8.268 0.673 RESID 47 (M): N 123.598 123.598 121.000 2.598 RESID 47 (M): C 175.082 175.082 177.788 -2.706 RESID 47 (M): CA 50.425 50.425 52.953 -2.528 RESID 47 (M): CB 26.222 26.222 30.691 -4.469 RESID 47 (M): H 7.798 7.798 8.536 -0.738 RESID 48 (A): N 129.975 129.975 130.002 -0.027 RESID 48 (A): C 178.568 178.568 176.902 1.666 RESID 48 (A): CA 53.305 53.305 55.581 -2.276 RESID 48 (A): CB 17.712 17.712 19.144 -1.432 RESID 48 (A): H 8.717 8.717 8.751 -0.034 RESID 49 (T): N 106.011 106.011 106.442 -0.431 RESID 49 (T): C 171.950 171.950 172.938 -0.988 RESID 49 (T): CA 57.786 57.786 61.928 -4.143 RESID 49 (T): CB 70.535 70.535 67.519 3.016 RESID 49 (T): H 8.072 8.072 8.019 0.053 RESID 50 (D): N 114.062 114.062 122.356 -8.294 RESID 50 (D): C 175.318 175.318 175.378 -0.060 RESID 50 (D): CA 54.776 54.776 54.810 -0.035 RESID 50 (D): CB 39.790 39.790 40.988 -1.198 RESID 50 (D): H 8.390 8.390 8.276 0.114 RESID 51 (N): N 111.850 111.850 115.859 -4.009 RESID 51 (N): C 171.684 171.684 173.711 -2.027 RESID 51 (N): CA 54.416 54.416 54.365 0.051 RESID 51 (N): CB 40.233 40.233 38.121 2.111 RESID 51 (N): H 7.887 7.887 8.547 -0.660 RESID 52 (I): N 118.929 118.929 118.263 0.666 RESID 52 (I): C 175.495 175.495 175.175 0.320 RESID 52 (I): CA 59.648 59.648 60.879 -1.230 RESID 52 (I): CB 37.484 37.484 39.713 -2.229 RESID 52 (I): H 7.707 7.707 7.677 0.030 RESID 53 (G): N 114.998 114.998 113.886 1.112 RESID 53 (G): C 171.536 171.536 172.852 -1.316 RESID 53 (G): CA 42.932 42.932 43.539 -0.608 RESID 53 (G): H 8.678 8.678 8.679 -0.001 RESID 54 (V): N 118.327 118.327 122.202 -3.875 RESID 54 (V): C 173.309 173.309 174.098 -0.789 RESID 54 (V): CA 59.648 59.648 61.658 -2.010 RESID 54 (V): CB 32.873 32.873 34.417 -1.544 RESID 54 (V): H 8.734 8.734 8.314 0.420 RESID 55 (E): N 126.907 126.907 126.463 0.444 RESID 55 (E): C 173.575 173.575 174.976 -1.401 RESID 55 (E): CA 53.269 53.269 53.831 -0.562 RESID 55 (E): CB 34.727 34.727 31.370 3.357 RESID 55 (E): H 9.084 9.084 9.084 0.000 RESID 56 (L): N 126.739 126.739 127.002 -0.263 RESID 56 (L): C 174.786 174.786 174.589 0.197 RESID 56 (L): CA 51.933 51.933 53.654 -1.721 RESID 56 (L): CB 45.022 45.022 45.557 -0.535 RESID 56 (L): H 9.168 9.168 8.657 0.511 RESID 57 (L): N 127.189 127.189 127.704 -0.515 RESID 57 (L): C 174.579 174.579 174.686 -0.107 RESID 57 (L): CA 53.091 53.091 53.364 -0.273 RESID 57 (L): CB 43.160 43.160 45.373 -2.213 RESID 57 (L): H 9.174 9.174 8.571 0.603 RESID 58 (A): N 125.061 125.061 127.812 -2.751 RESID 58 (A): C 172.925 172.925 175.210 -2.285 RESID 58 (A): CA 48.924 48.924 50.546 -1.622 RESID 58 (A): CB 21.079 21.079 22.641 -1.562 RESID 58 (A): H 9.435 9.435 8.891 0.544 RESID 59 (A): N 116.911 116.911 122.276 -5.365 RESID 59 (A): C 176.248 176.248 176.463 -0.215 RESID 59 (A): CA 50.071 50.071 51.662 -1.591 RESID 59 (A): CB 19.659 19.659 21.662 -2.003 RESID 59 (A): H 6.833 6.833 8.458 -1.625 RESID 60 (T): N 105.771 105.771 112.809 -7.038 RESID 60 (T): C 170.975 170.975 173.695 -2.720 RESID 60 (T): CA 59.515 59.515 58.436 1.079 RESID 60 (T): CB 63.487 63.487 68.216 -4.729 RESID 60 (T): H 7.718 7.718 8.420 -0.702 RESID 62 (F): N 122.473 122.473 123.546 -1.073 RESID 62 (F): C 174.934 174.934 173.842 1.092 RESID 62 (F): CA 56.721 56.721 56.588 0.133 RESID 62 (F): CB 39.613 39.613 41.647 -2.034 RESID 62 (F): H 8.251 8.251 7.919 0.332 RESID 63 (R): N 118.016 118.016 126.990 -8.974 RESID 63 (R): C 174.423 174.423 176.043 -1.620 RESID 63 (R): CA 52.648 52.648 53.642 -0.994 RESID 63 (R): CB 31.898 31.898 31.729 0.169 RESID 63 (R): H 7.378 7.378 7.952 -0.574 RESID 64 (H): N 120.040 120.040 123.818 -3.778 RESID 64 (H): CA 52.953 52.953 55.983 -3.030 RESID 64 (H): H 8.588 8.588 8.541 0.047 RESID 66 (I): N 122.668 122.668 119.430 3.238 RESID 66 (I): C 175.141 175.141 174.515 0.626 RESID 66 (I): CA 57.963 57.963 61.286 -3.323 RESID 66 (I): CB 38.637 38.637 39.602 -0.965 RESID 66 (I): H 8.726 8.726 8.347 0.379 RESID 67 (G): N 114.948 114.948 114.071 0.877 RESID 67 (G): C 172.570 172.570 172.861 -0.291 RESID 67 (G): CA 44.129 44.129 44.694 -0.565 RESID 67 (G): H 8.780 8.780 8.229 0.551 RESID 68 (T): N 106.079 106.079 113.054 -6.975 RESID 68 (T): C 175.574 175.574 174.730 0.844 RESID 68 (T): CA 58.672 58.672 60.111 -1.439 RESID 68 (T): CB 71.270 71.270 71.790 -0.520 RESID 68 (T): H 7.431 7.431 8.274 -0.843 RESID 69 (R): N 122.303 122.303 120.980 1.323 RESID 69 (R): C 178.298 178.298 177.436 0.862 RESID 69 (R): CA 58.229 58.229 57.165 1.064 RESID 69 (R): CB 28.173 28.173 29.335 -1.163 RESID 69 (R): H 8.783 8.783 8.805 -0.022 RESID 70 (A): N 117.681 117.681 121.445 -3.764 RESID 70 (A): C 179.281 179.281 178.532 0.749 RESID 70 (A): CA 53.269 53.269 54.364 -1.095 RESID 70 (A): CB 17.975 17.975 18.403 -0.428 RESID 70 (A): H 8.262 8.262 8.163 0.099 RESID 71 (T): N 105.486 105.486 110.347 -4.861 RESID 71 (T): C 176.136 176.136 175.602 0.534 RESID 71 (T): CA 60.895 60.895 62.137 -1.242 RESID 71 (T): CB 70.383 70.383 70.604 -0.221 RESID 71 (T): H 7.473 7.473 7.745 -0.272 RESID 72 (G): N 111.099 111.099 109.914 1.185 RESID 72 (G): C 175.052 175.052 174.214 0.838 RESID 72 (G): CA 44.046 44.046 45.116 -1.070 RESID 72 (G): H 8.194 8.194 8.113 0.081 RESID 73 (D): N 121.919 121.919 119.509 2.410 RESID 73 (D): C 177.889 177.889 175.633 2.256 RESID 73 (D): CA 55.042 55.042 56.827 -1.785 RESID 73 (D): CB 39.524 39.524 40.743 -1.219 RESID 73 (D): H 8.668 8.668 8.120 0.548 RESID 74 (I): N 117.113 117.113 119.265 -2.152 RESID 74 (I): C 175.013 175.013 174.581 0.432 RESID 74 (I): CA 59.914 59.914 61.228 -1.315 RESID 74 (I): CB 41.297 41.297 35.611 5.686 RESID 74 (I): H 9.327 9.327 8.315 1.012 RESID 75 (A): N 121.329 121.329 128.803 -7.474 RESID 75 (A): CA 50.425 50.425 50.884 -0.459 RESID 75 (A): CB 21.523 21.523 21.316 0.207 RESID 75 (A): H 8.086 8.086 7.887 0.199 RESID 76 (T): N 116.168 116.168 116.669 -0.501 RESID 76 (T): C 173.043 173.043 173.803 -0.760 RESID 76 (T): CA 60.540 60.540 61.648 -1.108 RESID 76 (T): CB 69.674 69.674 68.605 1.069 RESID 76 (T): H 8.539 8.539 8.564 -0.025 RESID 77 (V): N 117.996 117.996 120.875 -2.879 RESID 77 (V): C 174.964 174.964 173.094 1.870 RESID 77 (V): CA 57.348 57.348 59.639 -2.291 RESID 77 (V): CB 34.026 34.026 33.899 0.127 RESID 77 (V): H 8.578 8.578 7.925 0.653 RESID 78 (H): N 116.541 116.541 116.051 0.490 RESID 78 (H): C 173.634 173.634 173.248 0.386 RESID 78 (H): CA 52.825 52.825 54.182 -1.357 RESID 78 (H): CB 29.947 29.947 32.897 -2.950 RESID 78 (H): H 7.822 7.822 6.494 1.328 RESID 79 (H): N 113.176 113.176 118.303 -5.127 RESID 79 (H): C 173.841 173.841 174.988 -1.147 RESID 79 (H): CA 54.416 54.416 54.500 -0.084 RESID 79 (H): CB 34.026 34.026 31.537 2.490 RESID 79 (H): H 7.912 7.912 7.789 0.123 RESID 80 (L): N 118.153 118.153 118.733 -0.580 RESID 80 (L): C 177.821 177.821 175.300 2.521 RESID 80 (L): CA 50.159 50.159 51.422 -1.262 RESID 80 (L): CB 46.263 46.263 41.454 4.809 RESID 80 (L): H 8.205 8.205 7.810 0.395 RESID 83 (T): N 115.326 115.326 111.789 3.537 RESID 83 (T): C 171.362 171.362 173.344 -1.982 RESID 83 (T): CA 60.540 60.540 60.242 0.298 RESID 83 (T): CB 72.068 72.068 72.335 -0.267 RESID 83 (T): H 7.688 7.688 8.653 -0.965 RESID 84 (L): N 129.848 129.848 124.288 5.560 RESID 84 (L): C 174.373 174.373 174.458 -0.085 RESID 84 (L): CA 52.421 52.421 54.466 -2.045 RESID 84 (L): CB 44.756 44.756 45.272 -0.516 RESID 84 (L): H 9.013 9.013 8.625 0.388 RESID 85 (M): N 121.374 121.374 127.850 -6.476 RESID 85 (M): C 175.407 175.407 173.903 1.504 RESID 85 (M): CA 52.421 52.421 53.863 -1.442 RESID 85 (M): CB 34.558 34.558 35.354 -0.796 RESID 85 (M): H 9.823 9.823 8.936 0.887 RESID 86 (A): N 123.689 123.689 129.678 -5.989 RESID 86 (A): C 176.205 176.205 176.031 0.174 RESID 86 (A): CA 49.805 49.805 50.323 -0.518 RESID 86 (A): CB 18.951 18.951 20.362 -1.411 RESID 86 (A): H 9.080 9.080 8.845 0.235 RESID 87 (Q): N 116.548 116.548 124.161 -7.613 RESID 87 (Q): C 175.495 175.495 174.276 1.219 RESID 87 (Q): CA 53.358 53.358 54.467 -1.109 RESID 87 (Q): CB 34.292 34.292 31.002 3.290 RESID 87 (Q): H 9.061 9.061 8.472 0.589 RESID 88 (W): N 119.609 119.609 125.788 -6.179 RESID 88 (W): C 174.727 174.727 173.178 1.549 RESID 88 (W): CA 54.954 54.954 55.788 -0.834 RESID 88 (W): CB 30.479 30.479 33.352 -2.873 RESID 88 (W): H 8.893 8.893 7.846 1.047 RESID 89 (Y): N 124.849 124.849 123.553 1.296 RESID 89 (Y): C 176.382 176.382 173.089 3.293 RESID 89 (Y): CA 55.042 55.042 56.339 -1.297 RESID 89 (Y): H 8.815 8.815 7.545 1.270 RESID 90 (F): N 122.137 122.137 125.944 -3.807 RESID 90 (F): C 176.304 176.304 175.172 1.132 RESID 90 (F): CA 57.821 57.821 59.101 -1.280 RESID 90 (F): CB 38.460 38.460 39.817 -1.357 RESID 90 (F): H 9.171 9.171 8.360 0.811 RESID 91 (G): N 108.961 108.961 107.558 1.403 RESID 91 (G): C 172.748 172.748 173.574 -0.826 RESID 91 (G): CA 44.331 44.331 44.547 -0.216 RESID 91 (G): H 9.342 9.342 6.410 2.932 RESID 92 (D): N 119.869 119.869 116.609 3.260 RESID 92 (D): C 175.968 175.968 175.370 0.598 RESID 92 (D): CA 51.622 51.622 54.987 -3.365 RESID 92 (D): CB 41.563 41.563 42.009 -0.446 RESID 92 (D): H 8.612 8.612 8.428 0.184 RESID 93 (A): N 117.665 117.665 121.299 -3.634 RESID 93 (A): C 178.748 178.748 177.011 1.737 RESID 93 (A): CA 53.180 53.180 52.177 1.003 RESID 93 (A): CB 16.911 16.911 18.972 -2.061 RESID 93 (A): H 8.673 8.673 7.933 0.740 RESID 94 (S): N 115.062 115.062 116.012 -0.950 RESID 94 (S): C 175.348 175.348 175.314 0.034 RESID 94 (S): CA 58.185 58.185 60.187 -2.002 RESID 94 (S): CB 62.757 62.757 63.459 -0.702 RESID 94 (S): H 8.902 8.902 8.389 0.513 RESID 95 (S): N 120.754 120.754 112.596 8.158 RESID 95 (S): CA 58.451 58.451 59.745 -1.294 RESID 95 (S): CB 62.580 62.580 63.035 -0.455 RESID 95 (S): H 7.922 7.922 7.412 0.510 RESID 96 (K): N 120.924 120.924 114.979 5.945 RESID 96 (K): CA 54.599 54.599 58.026 -3.427 RESID 96 (K): CB 31.366 31.366 30.736 0.630 RESID 96 (K): H 8.555 8.555 8.501 0.054 RESID 97 (F): N 117.773 117.773 112.019 5.754 RESID 97 (F): CA 54.688 54.688 55.773 -1.085 RESID 97 (F): CB 40.322 40.322 41.308 -0.986 RESID 97 (F): H 7.596 7.596 7.050 0.546 RESID 98 (R): N 120.982 120.982 122.322 -1.340 RESID 98 (R): C 173.047 173.047 174.614 -1.567 RESID 98 (R): CA 52.471 52.471 52.755 -0.284 RESID 98 (R): CB 31.632 31.632 29.698 1.933 RESID 98 (R): H 8.823 8.823 8.382 0.441 RESID 100 (Y): N 117.775 117.775 116.177 1.598 RESID 100 (Y): C 173.047 173.047 174.909 -1.862 RESID 100 (Y): CA 54.954 54.954 56.319 -1.365 RESID 100 (Y): CB 39.524 39.524 37.482 2.042 RESID 100 (Y): H 8.885 8.885 8.133 0.752 RESID 101 (V): N 111.744 111.744 121.783 -10.039 RESID 101 (V): C 173.457 173.457 175.219 -1.762 RESID 101 (V): CA 57.105 57.105 60.744 -3.639 RESID 101 (V): CB 34.381 34.381 29.979 4.402 RESID 101 (V): H 8.365 8.365 7.460 0.905 RESID 102 (G): N 108.300 108.300 113.601 -5.301 RESID 102 (G): C 171.241 171.241 172.049 -0.808 RESID 102 (G): CA 44.972 44.972 44.519 0.453 RESID 102 (G): H 8.271 8.271 8.483 -0.212 RESID 103 (A): N 120.836 120.836 120.742 0.094 RESID 103 (A): C 175.614 175.614 174.926 0.688 RESID 103 (A): CA 49.833 49.833 51.131 -1.298 RESID 103 (A): CB 21.718 21.718 22.514 -0.795 RESID 103 (A): H 9.048 9.048 8.625 0.423 RESID 104 (G): N 107.477 107.477 108.555 -1.078 RESID 104 (G): C 171.832 171.832 172.096 -0.264 RESID 104 (G): CA 46.479 46.479 43.336 3.143 RESID 104 (G): H 8.661 8.661 8.994 -0.333 RESID 105 (I): N 118.575 118.575 123.744 -5.169 RESID 105 (I): C 172.275 172.275 174.001 -1.726 RESID 105 (I): CA 57.348 57.348 58.728 -1.381 RESID 105 (I): CB 41.652 41.652 40.533 1.119 RESID 105 (I): H 9.020 9.020 8.972 0.048 RESID 106 (N): N 123.879 123.879 128.843 -4.964 RESID 106 (N): C 171.418 171.418 174.015 -2.597 RESID 106 (N): CA 51.584 51.584 52.525 -0.941 RESID 106 (N): CB 40.854 40.854 39.948 0.906 RESID 106 (N): H 9.659 9.659 8.100 1.559 RESID 107 (Y): N 125.744 125.744 125.466 0.278 RESID 107 (Y): C 173.073 173.073 176.505 -3.432 RESID 107 (Y): CA 54.504 54.504 58.136 -3.632 RESID 107 (Y): CB 40.854 40.854 39.639 1.215 RESID 107 (Y): H 8.273 8.273 8.497 -0.224 RESID 108 (T): N 119.337 119.337 116.143 3.194 RESID 108 (T): C 172.457 172.457 174.319 -1.862 RESID 108 (T): CA 60.452 60.452 60.335 0.117 RESID 108 (T): CB 69.319 69.319 71.837 -2.518 RESID 108 (T): H 8.446 8.446 9.254 -0.808 RESID 109 (T): N 118.655 118.655 121.480 -2.825 RESID 109 (T): C 171.625 171.625 174.851 -3.226 RESID 109 (T): CA 56.810 56.810 61.932 -5.122 RESID 109 (T): H 7.548 7.548 8.502 -0.954 RESID 112 (D): N 116.796 116.796 119.650 -2.854 RESID 112 (D): C 175.490 175.490 175.089 0.401 RESID 112 (D): CA 53.884 53.884 55.158 -1.274 RESID 112 (D): CB 37.662 37.662 40.926 -3.264 RESID 112 (D): H 8.995 8.995 8.889 0.106 RESID 113 (N): N 117.801 117.801 117.229 0.572 RESID 113 (N): C 175.702 175.702 174.153 1.549 RESID 113 (N): CA 50.736 50.736 54.507 -3.771 RESID 113 (N): CB 39.348 39.348 38.551 0.797 RESID 113 (N): H 8.410 8.410 8.539 -0.129 RESID 114 (G): N 107.744 107.744 108.710 -0.966 RESID 114 (G): C 171.979 171.979 173.985 -2.006 RESID 114 (G): CA 44.794 44.794 44.212 0.582 RESID 114 (G): H 8.557 8.557 7.990 0.567 RESID 115 (F): N 119.554 119.554 122.804 -3.250 RESID 115 (F): C 176.192 176.192 175.115 1.077 RESID 115 (F): CA 57.490 57.490 56.712 0.778 RESID 115 (F): CB 39.081 39.081 39.259 -0.178 RESID 115 (F): H 8.607 8.607 7.946 0.661 RESID 116 (N): N 120.356 120.356 117.019 3.337 RESID 116 (N): C 175.407 175.407 175.218 0.189 RESID 116 (N): CA 50.071 50.071 53.079 -3.008 RESID 116 (N): CB 37.041 37.041 39.706 -2.665 RESID 116 (N): H 8.240 8.240 8.254 -0.014 RESID 117 (D): N 117.610 117.610 120.891 -3.281 RESID 117 (D): C 178.298 178.298 178.095 0.203 RESID 117 (D): CA 57.348 57.348 57.915 -0.567 RESID 117 (D): CB 38.548 38.548 40.896 -2.348 RESID 117 (D): H 8.460 8.460 8.786 -0.326 RESID 118 (H): N 118.493 118.493 117.129 1.364 RESID 118 (H): C 177.821 177.821 177.496 0.325 RESID 118 (H): CA 56.766 56.766 58.883 -2.117 RESID 118 (H): CB 26.727 26.727 29.425 -2.698 RESID 118 (H): H 8.185 8.185 8.608 -0.423 RESID 119 (G): N 107.937 107.937 107.077 0.860 RESID 119 (G): C 175.082 175.082 175.994 -0.912 RESID 119 (G): CA 46.612 46.612 46.836 -0.224 RESID 119 (G): H 8.788 8.788 8.546 0.242 RESID 120 (K): N 122.898 122.898 122.122 0.776 RESID 120 (K): C 181.612 181.612 179.358 2.254 RESID 120 (K): CA 58.717 58.717 59.183 -0.466 RESID 120 (K): CB 30.656 30.656 32.587 -1.931 RESID 120 (K): H 8.890 8.890 8.578 0.312 RESID 121 (E): N 120.995 120.995 118.647 2.348 RESID 121 (E): C 177.327 177.327 177.284 0.043 RESID 121 (E): CA 57.653 57.653 58.036 -0.383 RESID 121 (E): CB 27.730 27.730 29.179 -1.449 RESID 121 (E): H 8.234 8.234 7.856 0.378 RESID 122 (A): N 119.811 119.811 119.802 0.009 RESID 122 (A): C 176.500 176.500 177.755 -1.255 RESID 122 (A): CA 51.042 51.042 52.118 -1.076 RESID 122 (A): CB 16.710 16.710 19.442 -2.732 RESID 122 (A): H 7.259 7.259 7.477 -0.218 RESID 123 (G): N 103.863 103.863 104.882 -1.019 RESID 123 (G): C 175.082 175.082 173.577 1.505 RESID 123 (G): CA 44.264 44.264 44.796 -0.532 RESID 123 (G): H 7.745 7.745 7.768 -0.023 RESID 124 (L): N 123.722 123.722 119.208 4.514 RESID 124 (L): C 176.293 176.293 176.589 -0.296 RESID 124 (L): CA 53.269 53.269 54.546 -1.277 RESID 124 (L): CB 38.016 38.016 42.041 -4.025 RESID 124 (L): H 7.461 7.461 7.637 -0.176 RESID 125 (S): N 114.112 114.112 115.794 -1.682 RESID 125 (S): C 173.250 173.250 173.805 -0.555 RESID 125 (S): CA 57.259 57.259 58.635 -1.376 RESID 125 (S): CB 65.684 65.684 65.213 0.471 RESID 125 (S): H 8.809 8.809 8.406 0.403 RESID 126 (D): N 117.817 117.817 119.966 -2.149 RESID 126 (D): C 174.107 174.107 174.834 -0.727 RESID 126 (D): CA 54.593 54.593 54.104 0.489 RESID 126 (D): CB 38.726 38.726 44.201 -5.475 RESID 126 (D): H 9.035 9.035 8.212 0.823 RESID 127 (L): N 120.160 120.160 120.588 -0.428 RESID 127 (L): C 176.726 176.726 176.340 0.386 RESID 127 (L): CA 54.371 54.371 54.878 -0.507 RESID 127 (L): CB 40.322 40.322 43.134 -2.812 RESID 127 (L): H 8.109 8.109 8.014 0.095 RESID 128 (S): N 120.909 120.909 117.667 3.242 RESID 128 (S): C 172.038 172.038 173.404 -1.366 RESID 128 (S): CA 57.120 57.120 57.050 0.070 RESID 128 (S): CB 64.353 64.353 63.753 0.600 RESID 128 (S): H 9.499 9.499 8.693 0.806 RESID 129 (L): N 122.260 122.260 124.647 -2.387 RESID 129 (L): C 176.411 176.411 176.809 -0.398 RESID 129 (L): CA 53.839 53.839 54.221 -0.382 RESID 129 (L): CB 42.539 42.539 44.451 -1.912 RESID 129 (L): H 8.182 8.182 8.286 -0.104 RESID 130 (K): N 122.490 122.490 119.964 2.526 RESID 130 (K): C 176.754 176.754 175.491 1.263 RESID 130 (K): CA 55.042 55.042 54.485 0.557 RESID 130 (K): CB 32.518 32.518 35.920 -3.402 RESID 130 (K): H 7.536 7.536 8.642 -1.106 RESID 131 (D): N 123.217 123.217 120.362 2.855 RESID 131 (D): C 175.998 175.998 176.122 -0.124 RESID 131 (D): CA 54.460 54.460 54.811 -0.351 RESID 131 (D): CB 40.233 40.233 41.341 -1.108 RESID 131 (D): H 8.782 8.782 8.542 0.240 RESID 132 (S): N 115.445 115.445 113.506 1.939 RESID 132 (S): C 171.920 171.920 173.215 -1.295 RESID 132 (S): CA 55.790 55.790 57.656 -1.866 RESID 132 (S): CB 64.087 64.087 65.768 -1.681 RESID 132 (S): H 9.016 9.016 8.821 0.195 RESID 133 (W): N 124.389 124.389 121.669 2.720 RESID 133 (W): C 178.243 178.243 175.454 2.789 RESID 133 (W): CA 55.309 55.309 54.393 0.916 RESID 133 (W): CB 31.401 31.401 31.315 0.086 RESID 133 (W): H 7.896 7.896 8.071 -0.175 RESID 134 (G): N 107.658 107.658 111.195 -3.537 RESID 134 (G): C 171.123 171.123 172.953 -1.830 RESID 134 (G): CA 44.750 44.750 44.163 0.586 RESID 134 (G): H 8.896 8.896 8.441 0.455 RESID 135 (A): N 122.244 122.244 127.283 -5.039 RESID 135 (A): C 174.875 174.875 176.500 -1.625 RESID 135 (A): CA 51.141 51.141 50.861 0.280 RESID 135 (A): CB 19.306 19.306 20.420 -1.114 RESID 135 (A): H 8.946 8.946 8.244 0.702 RESID 136 (A): N 118.579 118.579 125.810 -7.231 RESID 136 (A): C 175.434 175.434 175.333 0.101 RESID 136 (A): CA 49.494 49.494 51.572 -2.078 RESID 136 (A): CB 23.207 23.207 21.146 2.061 RESID 136 (A): H 8.111 8.111 8.364 -0.253 RESID 137 (G): N 105.005 105.005 107.388 -2.383 RESID 137 (G): C 171.300 171.300 173.269 -1.969 RESID 137 (G): CA 43.182 43.182 44.964 -1.782 RESID 137 (G): H 8.933 8.933 8.474 0.459 RESID 138 (Q): N 115.695 115.695 123.132 -7.437 RESID 138 (Q): CA 53.263 53.263 54.354 -1.091 RESID 138 (Q): H 8.559 8.559 8.568 -0.009 RESID 140 (G): N 110.307 110.307 111.710 -1.403 RESID 140 (G): C 171.329 171.329 173.303 -1.974 RESID 140 (G): CA 44.617 44.617 45.026 -0.409 RESID 140 (G): H 7.936 7.936 8.289 -0.353 RESID 141 (V): N 112.233 112.233 125.711 -13.478 RESID 141 (V): C 171.979 171.979 174.324 -2.345 RESID 141 (V): CA 59.914 59.914 59.900 0.014 RESID 141 (V): CB 33.937 33.937 33.925 0.012 RESID 141 (V): H 8.646 8.646 8.815 -0.169 RESID 142 (D): N 122.520 122.520 126.638 -4.118 RESID 142 (D): C 175.259 175.259 174.843 0.416 RESID 142 (D): CA 51.711 51.711 52.911 -1.200 RESID 142 (D): CB 43.780 43.780 45.112 -1.332 RESID 142 (D): H 7.402 7.402 8.452 -1.050 RESID 143 (Y): N 122.331 122.331 122.554 -0.223 RESID 143 (Y): C 173.870 173.870 174.996 -1.126 RESID 143 (Y): CA 54.948 54.948 58.263 -3.314 RESID 143 (Y): CB 40.765 40.765 39.826 0.939 RESID 143 (Y): H 9.396 9.396 9.003 0.393 RESID 144 (L): N 130.341 130.341 128.248 2.093 RESID 144 (L): C 174.786 174.786 176.072 -1.286 RESID 144 (L): CA 55.524 55.524 55.350 0.174 RESID 144 (L): CB 40.677 40.677 42.026 -1.349 RESID 144 (L): H 8.313 8.313 7.943 0.370 RESID 145 (I): N 124.602 124.602 122.633 1.969 RESID 145 (I): C 177.593 177.593 175.605 1.988 RESID 145 (I): CA 60.097 60.097 62.163 -2.066 RESID 145 (I): CB 36.864 36.864 35.733 1.131 RESID 145 (I): H 8.809 8.809 8.311 0.498 RESID 146 (N): N 118.348 118.348 124.001 -5.653 RESID 146 (N): CA 51.318 51.318 55.448 -4.130 RESID 146 (N): CB 36.952 36.952 39.349 -2.397 RESID 146 (N): H 8.362 8.362 8.857 -0.495 RESID 147 (R): N 113.940 113.940 117.936 -3.996 RESID 147 (R): C 176.470 176.470 175.894 0.576 RESID 147 (R): CA 58.584 58.584 57.260 1.324 RESID 147 (R): CB 28.705 28.705 31.517 -2.812 RESID 147 (R): H 8.072 8.072 8.322 -0.249 RESID 148 (D): N 112.938 112.938 116.380 -3.442 RESID 148 (D): C 174.373 174.373 174.818 -0.445 RESID 148 (D): CA 54.327 54.327 53.968 0.359 RESID 148 (D): CB 42.628 42.628 41.920 0.708 RESID 148 (D): H 7.668 7.668 8.181 -0.513 RESID 149 (W): N 116.148 116.148 116.866 -0.718 RESID 149 (W): C 175.574 175.574 174.214 1.360 RESID 149 (W): CA 55.486 55.486 55.668 -0.182 RESID 149 (W): CB 31.720 31.720 29.490 2.230 RESID 149 (W): H 7.788 7.788 7.384 0.404 RESID 150 (L): N 118.106 118.106 119.746 -1.640 RESID 150 (L): C 175.141 175.141 176.731 -1.590 RESID 150 (L): CA 52.155 52.155 54.426 -2.271 RESID 150 (L): CB 44.401 44.401 43.189 1.212 RESID 150 (L): H 9.306 9.306 8.486 0.820 RESID 151 (V): N 115.211 115.211 118.995 -3.784 RESID 151 (V): C 173.524 173.524 173.782 -0.258 RESID 151 (V): CA 59.299 59.299 60.860 -1.561 RESID 151 (V): CB 33.849 33.849 34.712 -0.862 RESID 151 (V): H 9.293 9.293 8.754 0.539 RESID 152 (N): N 124.526 124.526 124.974 -0.448 RESID 152 (N): CA 51.755 51.755 52.276 -0.521 RESID 152 (N): CB 42.628 42.628 41.769 0.859 RESID 152 (N): H 8.893 8.893 8.893 -0.000 RESID 153 (M): N 118.533 118.533 126.643 -8.110 RESID 153 (M): C 173.987 173.987 173.522 0.465 RESID 153 (M): CA 54.017 54.017 55.281 -1.264 RESID 153 (M): CB 36.243 36.243 35.837 0.406 RESID 153 (M): H 8.003 8.003 9.180 -1.177 RESID 154 (S): N 113.225 113.225 120.393 -7.168 RESID 154 (S): C 172.120 172.120 171.834 0.286 RESID 154 (S): CA 56.550 56.550 58.157 -1.607 RESID 154 (S): CB 64.619 64.619 66.814 -2.195 RESID 154 (S): H 9.191 9.191 9.015 0.176 RESID 155 (V): N 119.543 119.543 119.131 0.412 RESID 155 (V): C 173.973 173.973 174.352 -0.379 RESID 155 (V): CA 59.382 59.382 61.232 -1.850 RESID 155 (V): H 9.190 9.190 7.894 1.296 RESID 156 (W): N 124.596 124.596 125.942 -1.346 RESID 156 (W): C 175.237 175.237 175.568 -0.331 RESID 156 (W): CA 53.263 53.263 55.807 -2.544 RESID 156 (W): CB 33.228 33.228 31.088 2.140 RESID 156 (W): H 9.883 9.883 8.354 1.529 RESID 160 (I): N 123.211 123.211 117.907 5.304 RESID 160 (I): C 173.545 173.545 173.224 0.321 RESID 160 (I): CA 60.269 60.269 59.762 0.507 RESID 160 (I): H 7.948 7.948 7.931 0.017 RESID 161 (D): N 128.357 128.357 124.161 4.196 RESID 161 (D): CA 52.421 52.421 52.827 -0.406 RESID 161 (D): CB 41.830 41.830 41.882 -0.052 RESID 161 (D): H 8.302 8.302 8.395 -0.093 RESID 162 (T): N 117.472 117.472 120.944 -3.472 RESID 162 (T): CA 57.259 57.259 61.480 -4.221 RESID 162 (T): CB 68.167 68.167 70.930 -2.763 RESID 162 (T): H 8.788 8.788 8.112 0.676 RESID 163 (T): N 120.189 120.189 119.722 0.467 RESID 163 (T): CA 60.629 60.629 61.516 -0.887 RESID 163 (T): CB 68.278 68.278 69.136 -0.858 RESID 163 (T): H 8.429 8.429 8.802 -0.373 RESID 164 (A): N 127.991 127.991 127.707 0.284 RESID 164 (A): C 174.993 174.993 175.250 -0.257 RESID 164 (A): CA 49.190 49.190 51.313 -2.123 RESID 164 (A): CB 18.951 18.951 21.860 -2.909 RESID 164 (A): H 9.428 9.428 8.959 0.469 RESID 165 (N): N 122.214 122.214 125.572 -3.358 RESID 165 (N): C 173.047 173.047 173.905 -0.858 RESID 165 (N): CA 51.141 51.141 51.542 -0.401 RESID 165 (N): CB 40.056 40.056 39.057 0.999 RESID 165 (N): H 9.216 9.216 8.351 0.865 RESID 166 (Y): N 116.330 116.330 120.011 -3.681 RESID 166 (Y): C 172.260 172.260 174.694 -2.434 RESID 166 (Y): CA 55.397 55.397 56.334 -0.937 RESID 166 (Y): CB 37.662 37.662 39.849 -2.187 RESID 166 (Y): H 7.816 7.816 7.579 0.237 RESID 167 (K): N 117.734 117.734 122.890 -5.156 RESID 167 (K): C 174.760 174.760 174.800 -0.040 RESID 167 (K): CA 53.751 53.751 54.917 -1.166 RESID 167 (K): CB 34.381 34.381 34.657 -0.277 RESID 167 (K): H 9.100 9.100 8.960 0.140 RESID 168 (L): N 121.623 121.623 126.939 -5.316 RESID 168 (L): C 177.877 177.877 176.988 0.889 RESID 168 (L): CA 52.509 52.509 54.382 -1.873 RESID 168 (L): CB 42.894 42.894 42.794 0.100 RESID 168 (L): H 8.372 8.372 8.415 -0.043 RESID 169 (G): N 119.264 119.264 113.072 6.192 RESID 169 (G): C 175.602 175.602 174.620 0.982 RESID 169 (G): CA 46.257 46.257 44.929 1.328 RESID 169 (G): H 9.603 9.603 8.781 0.822 RESID 170 (G): N 104.659 104.659 105.663 -1.004 RESID 170 (G): C 172.570 172.570 173.305 -0.735 RESID 170 (G): CA 44.040 44.040 45.130 -1.090 RESID 170 (G): H 8.381 8.381 8.298 0.083 RESID 171 (A): N 123.570 123.570 122.925 0.645 RESID 171 (A): C 177.569 177.569 176.531 1.038 RESID 171 (A): CA 49.893 49.893 50.703 -0.810 RESID 171 (A): CB 18.330 18.330 20.384 -2.054 RESID 171 (A): H 7.650 7.650 7.845 -0.195 RESID 172 (Q): N 124.057 124.057 124.841 -0.784 RESID 172 (Q): C 174.869 174.869 175.501 -0.632 RESID 172 (Q): CA 56.018 56.018 56.152 -0.134 RESID 172 (Q): CB 28.173 28.173 28.515 -0.342 RESID 172 (Q): H 8.840 8.840 8.767 0.073 RESID 173 (Q): N 124.328 124.328 125.354 -1.026 RESID 173 (Q): C 174.953 174.953 173.948 1.005 RESID 173 (Q): CA 52.155 52.155 53.552 -1.397 RESID 173 (Q): CB 29.415 29.415 30.866 -1.451 RESID 173 (Q): H 9.023 9.023 7.844 1.179 RESID 174 (H): N 115.629 115.629 113.356 2.273 RESID 174 (H): C 173.103 173.103 173.194 -0.091 RESID 174 (H): CA 53.446 53.446 54.932 -1.486 RESID 174 (H): CB 29.681 29.681 30.595 -0.914 RESID 174 (H): H 8.227 8.227 7.973 0.254 RESID 175 (D): N 120.615 120.615 123.587 -2.972 RESID 175 (D): C 175.013 175.013 174.771 0.242 RESID 175 (D): CA 52.731 52.731 52.784 -0.053 RESID 175 (D): CB 45.111 45.111 43.847 1.264 RESID 175 (D): H 8.964 8.964 8.641 0.323 RESID 176 (S): N 118.175 118.175 116.303 1.872 RESID 176 (S): C 173.496 173.496 174.372 -0.876 RESID 176 (S): CA 57.697 57.697 57.219 0.478 RESID 176 (S): CB 62.757 62.757 63.455 -0.697 RESID 176 (S): H 9.137 9.137 8.491 0.646 RESID 177 (V): N 123.737 123.737 127.635 -3.898 RESID 177 (V): C 173.398 173.398 174.922 -1.524 RESID 177 (V): CA 60.277 60.277 63.178 -2.901 RESID 177 (V): CB 32.518 32.518 31.146 1.372 RESID 177 (V): H 8.492 8.492 8.996 -0.504 RESID 178 (R): N 127.628 127.628 127.019 0.609 RESID 178 (R): C 175.097 175.097 174.902 0.195 RESID 178 (R): CA 54.017 54.017 54.400 -0.383 RESID 178 (R): CB 29.149 29.149 33.009 -3.860 RESID 178 (R): H 8.513 8.513 8.110 0.403 RESID 182 (W): N 115.616 115.616 119.368 -3.752 RESID 182 (W): C 176.613 176.613 175.040 1.573 RESID 182 (W): CA 55.228 55.228 54.974 0.254 RESID 182 (W): CB 31.809 31.809 29.776 2.034 RESID 182 (W): H 7.491 7.491 8.176 -0.685 RESID 183 (V): N 121.618 121.618 116.199 5.419 RESID 183 (V): CA 58.628 58.628 59.462 -0.834 RESID 183 (V): CB 32.696 32.696 35.833 -3.137 RESID 183 (V): H 9.372 9.372 8.580 0.792 RESID 185 (M): N 129.032 129.032 126.207 2.825 RESID 185 (M): C 172.186 172.186 173.671 -1.485 RESID 185 (M): CA 53.091 53.091 53.759 -0.668 RESID 185 (M): CB 33.405 33.405 33.814 -0.409 RESID 185 (M): H 9.615 9.615 7.913 1.702 RESID 186 (F): N 124.085 124.085 126.845 -2.760 RESID 186 (F): C 174.816 174.816 173.216 1.600 RESID 186 (F): CA 55.131 55.131 57.341 -2.210 RESID 186 (F): CB 40.588 40.588 42.458 -1.870 RESID 186 (F): H 7.976 7.976 8.627 -0.651 RESID 187 (S): N 116.369 116.369 118.894 -2.525 RESID 187 (S): C 171.305 171.305 171.891 -0.586 RESID 187 (S): CA 57.348 57.348 57.324 0.024 RESID 187 (S): CB 66.127 66.127 65.620 0.507 RESID 187 (S): H 9.355 9.355 8.259 1.096 RESID 188 (A): N 119.248 119.248 122.794 -3.546 RESID 188 (A): C 175.996 175.996 176.179 -0.183 RESID 188 (A): CA 49.085 49.085 50.764 -1.679 RESID 188 (A): CB 21.079 21.079 20.232 0.847 RESID 188 (A): H 8.300 8.300 8.147 0.153 RESID 189 (G): N 104.914 104.914 104.187 0.727 RESID 189 (G): C 170.650 170.650 171.807 -1.157 RESID 189 (G): CA 44.046 44.046 44.818 -0.772 RESID 189 (G): H 9.235 9.235 7.477 1.758 RESID 190 (Y): N 121.149 121.149 119.305 1.844 RESID 190 (Y): C 173.608 173.608 174.575 -0.967 RESID 190 (Y): CA 55.131 55.131 55.881 -0.750 RESID 190 (Y): CB 42.362 42.362 43.381 -1.019 RESID 190 (Y): H 8.865 8.865 9.095 -0.230 RESID 191 (R): N 125.697 125.697 121.003 4.694 RESID 191 (R): CA 53.529 53.529 57.049 -3.520 RESID 191 (R): CB 29.947 29.947 30.496 -0.549 RESID 191 (R): H 7.469 7.469 8.829 -1.360 N HA C CA CB H RESID 3 (E): -5.594 ----- -0.085 -0.925 -3.955 -1.363 RESID 4 (A): -1.173 ----- 0.041 -1.854 -0.711 0.283 RESID 5 (G): 0.731 ----- -0.492 -1.301 ----- 0.851 RESID 6 (E): 2.401 ----- -1.543 1.554 -1.914 0.186 RESID 7 (F): 2.847 ----- -0.672 -3.489 -0.537 -0.270 RESID 8 (F): -1.929 ----- -2.429 -2.606 -3.543 -0.899 RESID 9 (M): 0.570 ----- -0.546 -2.718 1.717 -0.832 RESID 10 (R): -1.090 ----- 1.147 -1.187 -4.063 -0.606 RESID 11 (A): -2.581 ----- -0.328 -1.067 1.054 0.905 RESID 12 (G): -1.337 ----- -0.095 0.376 ----- 0.235 RESID 13 (S): -2.170 ----- 0.003 -0.683 -0.388 0.229 RESID 14 (A): -5.055 ----- ----- -1.489 -0.865 0.904 RESID 15 (T): -1.045 ----- 1.103 -0.239 1.487 0.930 RESID 16 (V): -0.687 ----- -2.157 -1.895 -1.250 0.825 RESID 17 (R): 0.361 ----- -1.819 -3.582 0.142 0.704 RESID 19 (T): 4.255 ----- ----- -1.891 -0.995 -0.486 RESID 20 (E): 4.064 ----- 1.298 -0.779 -2.032 0.777 RESID 21 (G): 2.102 ----- 0.683 -0.102 ----- 0.382 RESID 22 (A): 0.963 ----- 0.728 -0.276 -1.353 0.213 RESID 23 (G): -2.332 ----- 0.386 -0.449 ----- 0.268 RESID 24 (G): -1.407 ----- 1.335 -0.695 ----- 0.390 RESID 25 (T): 2.016 ----- -0.846 -0.644 -0.837 0.071 RESID 26 (L): 0.211 ----- 1.170 -0.985 -2.294 0.171 RESID 27 (G): 4.141 ----- 1.301 0.042 ----- 0.645 RESID 28 (S): 0.699 ----- ----- 0.004 -1.253 -0.135 RESID 29 (L): 2.325 ----- 1.327 -1.388 -1.863 0.235 RESID 30 (G): 2.163 ----- 0.486 0.313 ----- -0.481 RESID 31 (G): -0.772 ----- 0.876 -0.375 ----- 0.344 RESID 32 (F): -3.249 ----- 0.449 -1.341 -1.842 -0.061 RESID 33 (S): -4.506 ----- 0.389 -1.759 1.327 0.074 RESID 34 (V): -2.081 ----- ----- -2.004 -0.934 0.378 RESID 35 (T): -4.887 ----- ----- -0.923 0.654 -0.314 RESID 36 (N): -6.020 ----- ----- -1.166 -0.933 0.150 RESID 37 (N): -1.531 ----- ----- 1.602 5.961 -0.103 RESID 38 (T): 6.353 ----- ----- -0.741 0.286 -0.468 RESID 40 (L): 1.100 ----- ----- -0.192 -1.678 -1.632 RESID 41 (G): 0.932 ----- -1.326 -1.142 ----- 0.307 RESID 42 (L): -0.818 ----- -0.931 -2.152 2.135 0.224 RESID 43 (T): -9.246 ----- 0.290 -3.350 -0.476 0.235 RESID 44 (F): -7.497 ----- -0.939 -1.060 -0.724 -0.533 RESID 45 (T): -3.045 ----- -2.303 0.781 -1.145 -1.048 RESID 46 (Y): 0.064 ----- 0.363 -0.365 1.578 0.673 RESID 47 (M): 2.598 ----- -2.706 -2.528 -4.469 -0.738 RESID 48 (A): -0.027 ----- 1.666 -2.276 -1.432 -0.034 RESID 49 (T): -0.431 ----- -0.988 -4.143 3.016 0.053 RESID 50 (D): -8.294 ----- -0.060 -0.035 -1.198 0.114 RESID 51 (N): -4.009 ----- -2.027 0.051 2.111 -0.660 RESID 52 (I): 0.666 ----- 0.320 -1.230 -2.229 0.030 RESID 53 (G): 1.112 ----- -1.316 -0.608 ----- -0.001 RESID 54 (V): -3.875 ----- -0.789 -2.010 -1.544 0.420 RESID 55 (E): 0.444 ----- -1.401 -0.562 3.357 0.000 RESID 56 (L): -0.263 ----- 0.197 -1.721 -0.535 0.511 RESID 57 (L): -0.515 ----- -0.107 -0.273 -2.213 0.603 RESID 58 (A): -2.751 ----- -2.285 -1.622 -1.562 0.544 RESID 59 (A): -5.365 ----- -0.215 -1.591 -2.003 -1.625 RESID 60 (T): -7.038 ----- -2.720 1.079 -4.729 -0.702 RESID 62 (F): -1.073 ----- 1.092 0.133 -2.034 0.332 RESID 63 (R): -8.974 ----- -1.620 -0.994 0.169 -0.574 RESID 64 (H): -3.778 ----- ----- -3.030 ----- 0.047 RESID 66 (I): 3.238 ----- 0.626 -3.323 -0.965 0.379 RESID 67 (G): 0.877 ----- -0.291 -0.565 ----- 0.551 RESID 68 (T): -6.975 ----- 0.844 -1.439 -0.520 -0.843 RESID 69 (R): 1.323 ----- 0.862 1.064 -1.163 -0.022 RESID 70 (A): -3.764 ----- 0.749 -1.095 -0.428 0.099 RESID 71 (T): -4.861 ----- 0.534 -1.242 -0.221 -0.272 RESID 72 (G): 1.185 ----- 0.838 -1.070 ----- 0.081 RESID 73 (D): 2.410 ----- 2.256 -1.785 -1.219 0.548 RESID 74 (I): -2.152 ----- 0.432 -1.315 5.686 1.012 RESID 75 (A): -7.474 ----- ----- -0.459 0.207 0.199 RESID 76 (T): -0.501 ----- -0.760 -1.108 1.069 -0.025 RESID 77 (V): -2.879 ----- 1.870 -2.291 0.127 0.653 RESID 78 (H): 0.490 ----- 0.386 -1.357 -2.950 1.328 RESID 79 (H): -5.127 ----- -1.147 -0.084 2.490 0.123 RESID 80 (L): -0.580 ----- 2.521 -1.262 4.809 0.395 RESID 83 (T): 3.537 ----- -1.982 0.298 -0.267 -0.965 RESID 84 (L): 5.560 ----- -0.085 -2.045 -0.516 0.388 RESID 85 (M): -6.476 ----- 1.504 -1.442 -0.796 0.887 RESID 86 (A): -5.989 ----- 0.174 -0.518 -1.411 0.235 RESID 87 (Q): -7.613 ----- 1.219 -1.109 3.290 0.589 RESID 88 (W): -6.179 ----- 1.549 -0.834 -2.873 1.047 RESID 89 (Y): 1.296 ----- 3.293 -1.297 ----- 1.270 RESID 90 (F): -3.807 ----- 1.132 -1.280 -1.357 0.811 RESID 91 (G): 1.403 ----- -0.826 -0.216 ----- 2.932 RESID 92 (D): 3.260 ----- 0.598 -3.365 -0.446 0.184 RESID 93 (A): -3.634 ----- 1.737 1.003 -2.061 0.740 RESID 94 (S): -0.950 ----- 0.034 -2.002 -0.702 0.513 RESID 95 (S): 8.158 ----- ----- -1.294 -0.455 0.510 RESID 96 (K): 5.945 ----- ----- -3.427 0.630 0.054 RESID 97 (F): 5.754 ----- ----- -1.085 -0.986 0.546 RESID 98 (R): -1.340 ----- -1.567 -0.284 1.933 0.441 RESID 100 (Y): 1.598 ----- -1.862 -1.365 2.042 0.752 RESID 101 (V): -10.039 ----- -1.762 -3.639 4.402 0.905 RESID 102 (G): -5.301 ----- -0.808 0.453 ----- -0.212 RESID 103 (A): 0.094 ----- 0.688 -1.298 -0.795 0.423 RESID 104 (G): -1.078 ----- -0.264 3.143 ----- -0.333 RESID 105 (I): -5.169 ----- -1.726 -1.381 1.119 0.048 RESID 106 (N): -4.964 ----- -2.597 -0.941 0.906 1.559 RESID 107 (Y): 0.278 ----- -3.432 -3.632 1.215 -0.224 RESID 108 (T): 3.194 ----- -1.862 0.117 -2.518 -0.808 RESID 109 (T): -2.825 ----- -3.226 -5.122 ----- -0.954 RESID 112 (D): -2.854 ----- 0.401 -1.274 -3.264 0.106 RESID 113 (N): 0.572 ----- 1.549 -3.771 0.797 -0.129 RESID 114 (G): -0.966 ----- -2.006 0.582 ----- 0.567 RESID 115 (F): -3.250 ----- 1.077 0.778 -0.178 0.661 RESID 116 (N): 3.337 ----- 0.189 -3.008 -2.665 -0.014 RESID 117 (D): -3.281 ----- 0.203 -0.567 -2.348 -0.326 RESID 118 (H): 1.364 ----- 0.325 -2.117 -2.698 -0.423 RESID 119 (G): 0.860 ----- -0.912 -0.224 ----- 0.242 RESID 120 (K): 0.776 ----- 2.254 -0.466 -1.931 0.312 RESID 121 (E): 2.348 ----- 0.043 -0.383 -1.449 0.378 RESID 122 (A): 0.009 ----- -1.255 -1.076 -2.732 -0.218 RESID 123 (G): -1.019 ----- 1.505 -0.532 ----- -0.023 RESID 124 (L): 4.514 ----- -0.296 -1.277 -4.025 -0.176 RESID 125 (S): -1.682 ----- -0.555 -1.376 0.471 0.403 RESID 126 (D): -2.149 ----- -0.727 0.489 -5.475 0.823 RESID 127 (L): -0.428 ----- 0.386 -0.507 -2.812 0.095 RESID 128 (S): 3.242 ----- -1.366 0.070 0.600 0.806 RESID 129 (L): -2.387 ----- -0.398 -0.382 -1.912 -0.104 RESID 130 (K): 2.526 ----- 1.263 0.557 -3.402 -1.106 RESID 131 (D): 2.855 ----- -0.124 -0.351 -1.108 0.240 RESID 132 (S): 1.939 ----- -1.295 -1.866 -1.681 0.195 RESID 133 (W): 2.720 ----- 2.789 0.916 0.086 -0.175 RESID 134 (G): -3.537 ----- -1.830 0.586 ----- 0.455 RESID 135 (A): -5.039 ----- -1.625 0.280 -1.114 0.702 RESID 136 (A): -7.231 ----- 0.101 -2.078 2.061 -0.253 RESID 137 (G): -2.383 ----- -1.969 -1.782 ----- 0.459 RESID 138 (Q): -7.437 ----- ----- -1.091 ----- -0.009 RESID 140 (G): -1.403 ----- -1.974 -0.409 ----- -0.353 RESID 141 (V): -13.478 ----- -2.345 0.014 0.012 -0.169 RESID 142 (D): -4.118 ----- 0.416 -1.200 -1.332 -1.050 RESID 143 (Y): -0.223 ----- -1.126 -3.314 0.939 0.393 RESID 144 (L): 2.093 ----- -1.286 0.174 -1.349 0.370 RESID 145 (I): 1.969 ----- 1.988 -2.066 1.131 0.498 RESID 146 (N): -5.653 ----- ----- -4.130 -2.397 -0.495 RESID 147 (R): -3.996 ----- 0.576 1.324 -2.812 -0.249 RESID 148 (D): -3.442 ----- -0.445 0.359 0.708 -0.513 RESID 149 (W): -0.718 ----- 1.360 -0.182 2.230 0.404 RESID 150 (L): -1.640 ----- -1.590 -2.271 1.212 0.820 RESID 151 (V): -3.784 ----- -0.258 -1.561 -0.862 0.539 RESID 152 (N): -0.448 ----- ----- -0.521 0.859 -0.000 RESID 153 (M): -8.110 ----- 0.465 -1.264 0.406 -1.177 RESID 154 (S): -7.168 ----- 0.286 -1.607 -2.195 0.176 RESID 155 (V): 0.412 ----- -0.379 -1.850 ----- 1.296 RESID 156 (W): -1.346 ----- -0.331 -2.544 2.140 1.529 RESID 160 (I): 5.304 ----- 0.321 0.507 ----- 0.017 RESID 161 (D): 4.196 ----- ----- -0.406 -0.052 -0.093 RESID 162 (T): -3.472 ----- ----- -4.221 -2.763 0.676 RESID 163 (T): 0.467 ----- ----- -0.887 -0.858 -0.373 RESID 164 (A): 0.284 ----- -0.257 -2.123 -2.909 0.469 RESID 165 (N): -3.358 ----- -0.858 -0.401 0.999 0.865 RESID 166 (Y): -3.681 ----- -2.434 -0.937 -2.187 0.237 RESID 167 (K): -5.156 ----- -0.040 -1.166 -0.277 0.140 RESID 168 (L): -5.316 ----- 0.889 -1.873 0.100 -0.043 RESID 169 (G): 6.192 ----- 0.982 1.328 ----- 0.822 RESID 170 (G): -1.004 ----- -0.735 -1.090 ----- 0.083 RESID 171 (A): 0.645 ----- 1.038 -0.810 -2.054 -0.195 RESID 172 (Q): -0.784 ----- -0.632 -0.134 -0.342 0.073 RESID 173 (Q): -1.026 ----- 1.005 -1.397 -1.451 1.179 RESID 174 (H): 2.273 ----- -0.091 -1.486 -0.914 0.254 RESID 175 (D): -2.972 ----- 0.242 -0.053 1.264 0.323 RESID 176 (S): 1.872 ----- -0.876 0.478 -0.697 0.646 RESID 177 (V): -3.898 ----- -1.524 -2.901 1.372 -0.504 RESID 178 (R): 0.609 ----- 0.195 -0.383 -3.860 0.403 RESID 182 (W): -3.752 ----- 1.573 0.254 2.034 -0.685 RESID 183 (V): 5.419 ----- ----- -0.834 -3.137 0.792 RESID 185 (M): 2.825 ----- -1.485 -0.668 -0.409 1.702 RESID 186 (F): -2.760 ----- 1.600 -2.210 -1.870 -0.651 RESID 187 (S): -2.525 ----- -0.586 0.024 0.507 1.096 RESID 188 (A): -3.546 ----- -0.183 -1.679 0.847 0.153 RESID 189 (G): 0.727 ----- -1.157 -0.772 ----- 1.758 RESID 190 (Y): 1.844 ----- -0.967 -0.750 -1.019 -0.230 RESID 191 (R): 4.694 ----- ----- -3.520 -0.549 -1.360 DATA CS_STAT_INFO N RMS: 3.860 ppm Count: 173 Average Difference: 1.109 +/- 3.708 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: 1.314 ppm Count: 151 Average Difference: 0.193 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 173 Average Difference: 1.074 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 2.130 ppm Count: 143 Average Difference: 0.620 +/- 2.045 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 173 Average Difference: -0.171 +/- 0.650 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 118.798 0.416 RESID 2 (H): C 171.081 171.081 173.197 -2.116 RESID 2 (H): CA 52.288 52.288 56.035 -3.747 RESID 2 (H): CB 23.296 23.296 30.783 -7.487 RESID 2 (H): H 8.422 8.422 8.744 -0.322 RESID 3 (E): N 113.500 113.500 124.157 -10.657 RESID 3 (E): C 174.619 174.619 174.541 0.078 RESID 3 (E): CA 53.662 53.662 56.278 -2.616 RESID 3 (E): CB 29.415 29.415 31.870 -2.455 RESID 3 (E): H 6.642 6.642 8.332 -1.690 RESID 4 (A): N 120.680 120.680 122.107 -1.427 RESID 4 (A): C 178.439 178.439 177.394 1.045 RESID 4 (A): CA 52.376 52.376 53.452 -1.075 RESID 4 (A): CB 17.443 17.443 19.038 -1.595 RESID 4 (A): H 8.701 8.701 8.449 0.252 RESID 5 (G): N 112.786 112.786 109.869 2.917 RESID 5 (G): C 173.309 173.309 174.282 -0.973 RESID 5 (G): CA 43.553 43.553 44.672 -1.119 RESID 5 (G): H 9.294 9.294 8.126 1.168 RESID 6 (E): N 121.755 121.755 121.390 0.365 RESID 6 (E): C 173.693 173.693 174.278 -0.585 RESID 6 (E): CA 56.018 56.018 55.551 0.467 RESID 6 (E): CB 31.188 31.188 31.022 0.166 RESID 6 (E): H 7.955 7.955 7.836 0.119 RESID 7 (F): N 124.802 124.802 119.672 5.130 RESID 7 (F): C 174.039 174.039 174.712 -0.673 RESID 7 (F): CA 54.333 54.333 57.289 -2.956 RESID 7 (F): CB 41.741 41.741 42.855 -1.114 RESID 7 (F): H 8.648 8.648 8.697 -0.049 RESID 8 (F): N 121.132 121.132 124.199 -3.067 RESID 8 (F): C 171.861 171.861 174.276 -2.415 RESID 8 (F): CA 54.549 54.549 57.177 -2.628 RESID 8 (F): CB 40.677 40.677 41.587 -0.910 RESID 8 (F): H 8.574 8.574 9.200 -0.626 RESID 9 (M): N 120.391 120.391 127.717 -7.326 RESID 9 (M): C 174.166 174.166 173.711 0.455 RESID 9 (M): CA 52.199 52.199 53.362 -1.163 RESID 9 (M): CB 37.307 37.307 33.987 3.320 RESID 9 (M): H 8.541 8.541 8.692 -0.151 RESID 10 (R): N 117.892 117.892 123.138 -5.246 RESID 10 (R): C 175.289 175.289 174.087 1.202 RESID 10 (R): CA 53.446 53.446 53.349 0.097 RESID 10 (R): CB 31.366 31.366 33.840 -2.474 RESID 10 (R): H 8.357 8.357 8.704 -0.347 RESID 11 (A): N 119.664 119.664 122.874 -3.210 RESID 11 (A): C 176.057 176.057 177.557 -1.500 RESID 11 (A): CA 49.632 49.632 50.922 -1.290 RESID 11 (A): CB 21.518 21.518 19.271 2.247 RESID 11 (A): H 9.154 9.154 7.888 1.266 RESID 12 (G): N 106.262 106.262 110.517 -4.255 RESID 12 (G): C 172.068 172.068 173.323 -1.255 RESID 12 (G): CA 45.149 45.149 45.013 0.136 RESID 12 (G): H 8.655 8.655 8.500 0.155 RESID 13 (S): N 116.893 116.893 120.037 -3.144 RESID 13 (S): C 173.604 173.604 173.141 0.463 RESID 13 (S): CA 56.367 56.367 55.629 0.738 RESID 13 (S): CB 64.087 64.087 63.167 0.919 RESID 13 (S): H 8.644 8.644 7.905 0.739 RESID 14 (A): N 125.234 125.234 129.804 -4.570 RESID 14 (A): CA 49.627 49.627 49.937 -0.310 RESID 14 (A): CB 18.330 18.330 19.914 -1.584 RESID 14 (A): H 9.120 9.120 7.822 1.298 RESID 15 (T): N 121.303 121.303 116.338 4.965 RESID 15 (T): C 175.230 175.230 173.586 1.644 RESID 15 (T): CA 60.895 60.895 62.016 -1.121 RESID 15 (T): CB 70.029 70.029 69.617 0.412 RESID 15 (T): H 9.351 9.351 8.616 0.735 RESID 16 (V): N 126.781 126.781 126.683 0.098 RESID 16 (V): C 174.432 174.432 174.366 0.066 RESID 16 (V): CA 60.806 60.806 60.450 0.356 RESID 16 (V): CB 30.922 30.922 34.845 -3.923 RESID 16 (V): H 9.110 9.110 8.661 0.449 RESID 17 (R): N 129.806 129.806 128.771 1.035 RESID 17 (R): C 173.440 173.440 173.708 -0.268 RESID 17 (R): CA 51.407 51.407 52.608 -1.201 RESID 17 (R): CB 30.302 30.302 33.482 -3.180 RESID 17 (R): H 9.325 9.325 8.747 0.578 RESID 19 (T): N 114.402 114.402 109.912 4.490 RESID 19 (T): CA 61.022 61.022 64.535 -3.513 RESID 19 (T): CB 69.142 69.142 68.938 0.204 RESID 19 (T): H 8.021 8.021 8.338 -0.317 RESID 20 (E): N 123.598 123.598 121.136 2.462 RESID 20 (E): C 177.007 177.007 176.426 0.581 RESID 20 (E): CA 55.480 55.480 56.616 -1.136 RESID 20 (E): CB 28.794 28.794 30.130 -1.336 RESID 20 (E): H 8.601 8.601 7.908 0.693 RESID 21 (G): N 110.237 110.237 106.807 3.430 RESID 21 (G): C 174.077 174.077 174.675 -0.598 RESID 21 (G): CA 44.661 44.661 44.969 -0.308 RESID 21 (G): H 8.530 8.530 8.037 0.493 RESID 22 (A): N 123.476 123.476 123.926 -0.450 RESID 22 (A): C 178.158 178.158 179.023 -0.865 RESID 22 (A): CA 51.755 51.755 53.825 -2.070 RESID 22 (A): CB 17.778 17.778 18.683 -0.905 RESID 22 (A): H 8.279 8.279 7.905 0.374 RESID 23 (G): N 107.265 107.265 106.686 0.579 RESID 23 (G): C 174.727 174.727 174.694 0.033 RESID 23 (G): CA 44.440 44.440 44.703 -0.263 RESID 23 (G): H 8.452 8.452 8.530 -0.078 RESID 24 (G): N 108.306 108.306 107.897 0.409 RESID 24 (G): C 174.786 174.786 173.011 1.775 RESID 24 (G): CA 44.440 44.440 45.244 -0.804 RESID 24 (G): H 8.221 8.221 7.981 0.240 RESID 25 (T): N 114.381 114.381 111.771 2.610 RESID 25 (T): C 175.170 175.170 175.267 -0.097 RESID 25 (T): CA 61.599 61.599 62.136 -0.538 RESID 25 (T): CB 68.521 68.521 69.919 -1.398 RESID 25 (T): H 8.213 8.213 8.343 -0.130 RESID 26 (L): N 123.038 123.038 121.520 1.518 RESID 26 (L): C 177.918 177.918 176.923 0.995 RESID 26 (L): CA 54.682 54.682 54.911 -0.229 RESID 26 (L): CB 40.145 40.145 42.781 -2.636 RESID 26 (L): H 8.425 8.425 8.303 0.122 RESID 27 (G): N 108.786 108.786 107.653 1.133 RESID 27 (G): C 175.023 175.023 173.145 1.878 RESID 27 (G): CA 44.839 44.839 44.380 0.459 RESID 27 (G): H 8.260 8.260 7.999 0.261 RESID 28 (S): N 116.175 116.175 114.074 2.101 RESID 28 (S): CA 58.140 58.140 57.503 0.637 RESID 28 (S): CB 62.846 62.846 63.984 -1.138 RESID 28 (S): H 8.330 8.330 8.188 0.142 RESID 29 (L): N 122.260 122.260 123.032 -0.772 RESID 29 (L): C 177.512 177.512 177.557 -0.045 RESID 29 (L): CA 54.416 54.416 55.388 -0.972 RESID 29 (L): CB 40.322 40.322 42.331 -2.009 RESID 29 (L): H 8.157 8.157 8.251 -0.094 RESID 30 (G): N 107.575 107.575 106.795 0.780 RESID 30 (G): C 174.225 174.225 174.581 -0.356 RESID 30 (G): CA 44.528 44.528 44.505 0.023 RESID 30 (G): H 8.144 8.144 8.449 -0.305 RESID 31 (G): N 107.996 107.996 107.923 0.073 RESID 31 (G): C 173.664 173.664 172.761 0.903 RESID 31 (G): CA 44.218 44.218 44.857 -0.639 RESID 31 (G): H 8.044 8.044 7.764 0.280 RESID 32 (F): N 119.248 119.248 120.637 -1.389 RESID 32 (F): C 175.495 175.495 173.677 1.818 RESID 32 (F): CA 56.373 56.373 56.538 -0.165 RESID 32 (F): CB 39.258 39.258 43.349 -4.091 RESID 32 (F): H 8.181 8.181 8.157 0.024 RESID 33 (S): N 117.720 117.720 117.005 0.715 RESID 33 (S): C 173.368 173.368 172.995 0.373 RESID 33 (S): CA 55.746 55.746 56.945 -1.199 RESID 33 (S): CB 64.265 64.265 64.093 0.172 RESID 33 (S): H 8.771 8.771 7.051 1.720 RESID 34 (V): N 123.007 123.007 119.271 3.736 RESID 34 (V): CA 59.426 59.426 61.300 -1.874 RESID 34 (V): CB 32.785 32.785 33.295 -0.510 RESID 34 (V): H 8.525 8.525 8.021 0.504 RESID 35 (T): N 115.459 115.459 118.617 -3.158 RESID 35 (T): CA 61.200 61.200 62.858 -1.658 RESID 35 (T): CB 69.851 69.851 69.162 0.689 RESID 35 (T): H 8.147 8.147 8.324 -0.177 RESID 36 (N): N 118.274 118.274 125.240 -6.966 RESID 36 (N): CA 51.407 51.407 53.147 -1.740 RESID 36 (N): CB 38.105 38.105 40.050 -1.945 RESID 36 (N): H 8.719 8.719 8.647 0.072 RESID 37 (N): N 115.657 115.657 117.756 -2.099 RESID 37 (N): CA 54.865 54.865 54.131 0.734 RESID 37 (N): CB 44.312 44.312 40.834 3.478 RESID 37 (N): H 8.432 8.432 8.202 0.230 RESID 38 (T): N 122.444 122.444 117.619 4.825 RESID 38 (T): CA 61.288 61.288 61.360 -0.072 RESID 38 (T): CB 69.142 69.142 67.389 1.753 RESID 38 (T): H 8.095 8.095 8.384 -0.289 RESID 40 (L): N 120.457 120.457 121.105 -0.648 RESID 40 (L): CA 54.327 54.327 55.141 -0.814 RESID 40 (L): CB 41.218 41.218 42.410 -1.192 RESID 40 (L): H 6.902 6.902 7.886 -0.984 RESID 41 (G): N 111.223 111.223 108.323 2.900 RESID 41 (G): C 171.034 171.034 172.071 -1.037 RESID 41 (G): CA 42.843 42.843 44.611 -1.768 RESID 41 (G): H 8.978 8.978 8.187 0.791 RESID 42 (L): N 122.123 122.123 116.598 5.525 RESID 42 (L): C 175.350 175.350 175.057 0.293 RESID 42 (L): CA 52.155 52.155 53.528 -1.373 RESID 42 (L): CB 45.377 45.377 45.481 -0.104 RESID 42 (L): H 8.679 8.679 8.291 0.388 RESID 43 (T): N 109.917 109.917 111.316 -1.399 RESID 43 (T): C 173.516 173.516 173.064 0.452 RESID 43 (T): CA 58.057 58.057 60.718 -2.661 RESID 43 (T): CB 70.029 70.029 72.185 -2.156 RESID 43 (T): H 8.792 8.792 8.519 0.273 RESID 44 (F): N 118.699 118.699 123.860 -5.161 RESID 44 (F): C 173.917 173.917 175.663 -1.746 RESID 44 (F): CA 55.480 55.480 55.804 -0.325 RESID 44 (F): CB 40.765 40.765 41.220 -0.455 RESID 44 (F): H 8.566 8.566 8.914 -0.348 RESID 45 (T): N 118.229 118.229 118.001 0.228 RESID 45 (T): C 170.886 170.886 173.378 -2.492 RESID 45 (T): CA 60.097 60.097 60.079 0.018 RESID 45 (T): CB 68.433 68.433 71.033 -2.600 RESID 45 (T): H 7.903 7.903 9.028 -1.125 RESID 46 (Y): N 124.450 124.450 125.184 -0.734 RESID 46 (Y): C 174.254 174.254 173.365 0.889 RESID 46 (Y): CA 54.150 54.150 56.785 -2.635 RESID 46 (Y): CB 42.273 42.273 41.645 0.628 RESID 46 (Y): H 8.941 8.941 8.915 0.026 RESID 47 (M): N 123.598 123.598 119.710 3.888 RESID 47 (M): C 175.082 175.082 176.437 -1.355 RESID 47 (M): CA 50.425 50.425 56.563 -6.138 RESID 47 (M): CB 26.222 26.222 32.262 -6.040 RESID 47 (M): H 7.798 7.798 8.430 -0.632 RESID 48 (A): N 129.975 129.975 129.103 0.872 RESID 48 (A): C 178.568 178.568 177.316 1.252 RESID 48 (A): CA 53.305 53.305 55.051 -1.746 RESID 48 (A): CB 17.712 17.712 19.460 -1.748 RESID 48 (A): H 8.717 8.717 8.781 -0.064 RESID 49 (T): N 106.011 106.011 108.745 -2.734 RESID 49 (T): C 171.950 171.950 172.726 -0.776 RESID 49 (T): CA 57.786 57.786 63.028 -5.242 RESID 49 (T): CB 70.535 70.535 67.700 2.835 RESID 49 (T): H 8.072 8.072 8.008 0.064 RESID 50 (D): N 114.062 114.062 121.186 -7.124 RESID 50 (D): C 175.318 175.318 175.712 -0.394 RESID 50 (D): CA 54.776 54.776 54.521 0.255 RESID 50 (D): CB 39.790 39.790 40.955 -1.165 RESID 50 (D): H 8.390 8.390 8.330 0.060 RESID 51 (N): N 111.850 111.850 116.304 -4.454 RESID 51 (N): C 171.684 171.684 174.797 -3.113 RESID 51 (N): CA 54.416 54.416 55.413 -0.997 RESID 51 (N): CB 40.233 40.233 37.580 2.653 RESID 51 (N): H 7.887 7.887 8.609 -0.722 RESID 52 (I): N 118.929 118.929 122.480 -3.551 RESID 52 (I): C 175.495 175.495 175.855 -0.360 RESID 52 (I): CA 59.648 59.648 63.040 -3.392 RESID 52 (I): CB 37.484 37.484 38.647 -1.163 RESID 52 (I): H 7.707 7.707 7.988 -0.281 RESID 53 (G): N 114.998 114.998 112.834 2.164 RESID 53 (G): C 171.536 171.536 173.223 -1.687 RESID 53 (G): CA 42.932 42.932 43.697 -0.764 RESID 53 (G): H 8.678 8.678 8.656 0.022 RESID 54 (V): N 118.327 118.327 119.477 -1.150 RESID 54 (V): C 173.309 173.309 174.022 -0.713 RESID 54 (V): CA 59.648 59.648 60.224 -0.576 RESID 54 (V): CB 32.873 32.873 35.760 -2.887 RESID 54 (V): H 8.734 8.734 8.870 -0.136 RESID 55 (E): N 126.907 126.907 124.215 2.692 RESID 55 (E): C 173.575 173.575 174.357 -0.782 RESID 55 (E): CA 53.269 53.269 54.795 -1.526 RESID 55 (E): CB 34.727 34.727 33.263 1.464 RESID 55 (E): H 9.084 9.084 9.122 -0.038 RESID 56 (L): N 126.739 126.739 128.699 -1.960 RESID 56 (L): C 174.786 174.786 174.581 0.205 RESID 56 (L): CA 51.933 51.933 53.832 -1.899 RESID 56 (L): CB 45.022 45.022 45.483 -0.462 RESID 56 (L): H 9.168 9.168 9.323 -0.155 RESID 57 (L): N 127.189 127.189 128.168 -0.979 RESID 57 (L): C 174.579 174.579 174.604 -0.025 RESID 57 (L): CA 53.091 53.091 54.154 -1.063 RESID 57 (L): CB 43.160 43.160 44.515 -1.355 RESID 57 (L): H 9.174 9.174 8.465 0.709 RESID 58 (A): N 125.061 125.061 127.739 -2.678 RESID 58 (A): C 172.925 172.925 175.055 -2.130 RESID 58 (A): CA 48.924 48.924 50.832 -1.908 RESID 58 (A): CB 21.079 21.079 22.740 -1.661 RESID 58 (A): H 9.435 9.435 8.597 0.838 RESID 59 (A): N 116.911 116.911 123.122 -6.211 RESID 59 (A): C 176.248 176.248 175.256 0.992 RESID 59 (A): CA 50.071 50.071 52.293 -2.222 RESID 59 (A): CB 19.659 19.659 21.777 -2.118 RESID 59 (A): H 6.833 6.833 8.456 -1.623 RESID 60 (T): N 105.771 105.771 114.690 -8.919 RESID 60 (T): C 170.975 170.975 173.190 -2.215 RESID 60 (T): CA 59.515 59.515 58.739 0.776 RESID 60 (T): CB 63.487 63.487 68.566 -5.079 RESID 60 (T): H 7.718 7.718 8.543 -0.825 RESID 62 (F): N 122.473 122.473 120.733 1.740 RESID 62 (F): C 174.934 174.934 174.200 0.734 RESID 62 (F): CA 56.721 56.721 59.142 -2.421 RESID 62 (F): CB 39.613 39.613 38.155 1.458 RESID 62 (F): H 8.251 8.251 7.933 0.318 RESID 63 (R): N 118.016 118.016 126.002 -7.986 RESID 63 (R): C 174.423 174.423 173.410 1.013 RESID 63 (R): CA 52.648 52.648 54.663 -2.015 RESID 63 (R): CB 31.898 31.898 34.469 -2.571 RESID 63 (R): H 7.378 7.378 8.068 -0.690 RESID 64 (H): N 120.040 120.040 115.439 4.601 RESID 64 (H): CA 52.953 52.953 54.697 -1.744 RESID 64 (H): H 8.588 8.588 7.851 0.737 RESID 66 (I): N 122.668 122.668 118.564 4.104 RESID 66 (I): C 175.141 175.141 174.053 1.088 RESID 66 (I): CA 57.963 57.963 59.647 -1.684 RESID 66 (I): CB 38.637 38.637 42.064 -3.427 RESID 66 (I): H 8.726 8.726 8.277 0.449 RESID 67 (G): N 114.948 114.948 110.885 4.063 RESID 67 (G): C 172.570 172.570 172.918 -0.348 RESID 67 (G): CA 44.129 44.129 44.322 -0.192 RESID 67 (G): H 8.780 8.780 8.536 0.244 RESID 68 (T): N 106.079 106.079 110.200 -4.121 RESID 68 (T): C 175.574 175.574 175.705 -0.131 RESID 68 (T): CA 58.672 58.672 60.096 -1.424 RESID 68 (T): CB 71.270 71.270 70.914 0.356 RESID 68 (T): H 7.431 7.431 7.888 -0.457 RESID 69 (R): N 122.303 122.303 121.227 1.076 RESID 69 (R): C 178.298 178.298 177.433 0.865 RESID 69 (R): CA 58.229 58.229 58.299 -0.070 RESID 69 (R): CB 28.173 28.173 30.086 -1.913 RESID 69 (R): H 8.783 8.783 8.792 -0.009 RESID 70 (A): N 117.681 117.681 120.319 -2.638 RESID 70 (A): C 179.281 179.281 178.554 0.727 RESID 70 (A): CA 53.269 53.269 54.385 -1.116 RESID 70 (A): CB 17.975 17.975 18.473 -0.498 RESID 70 (A): H 8.262 8.262 7.988 0.274 RESID 71 (T): N 105.486 105.486 109.364 -3.878 RESID 71 (T): C 176.136 176.136 175.361 0.775 RESID 71 (T): CA 60.895 60.895 61.694 -0.799 RESID 71 (T): CB 70.383 70.383 70.591 -0.208 RESID 71 (T): H 7.473 7.473 7.692 -0.219 RESID 72 (G): N 111.099 111.099 110.888 0.211 RESID 72 (G): C 175.052 175.052 172.868 2.184 RESID 72 (G): CA 44.046 44.046 44.873 -0.827 RESID 72 (G): H 8.194 8.194 8.226 -0.032 RESID 73 (D): N 121.919 121.919 121.650 0.269 RESID 73 (D): C 177.889 177.889 175.308 2.581 RESID 73 (D): CA 55.042 55.042 53.936 1.106 RESID 73 (D): CB 39.524 39.524 42.286 -2.762 RESID 73 (D): H 8.668 8.668 8.232 0.436 RESID 74 (I): N 117.113 117.113 115.906 1.207 RESID 74 (I): C 175.013 175.013 173.691 1.322 RESID 74 (I): CA 59.914 59.914 62.424 -2.510 RESID 74 (I): CB 41.297 41.297 40.237 1.060 RESID 74 (I): H 9.327 9.327 8.313 1.014 RESID 75 (A): N 121.329 121.329 119.552 1.777 RESID 75 (A): CA 50.425 50.425 50.981 -0.556 RESID 75 (A): CB 21.523 21.523 21.404 0.119 RESID 75 (A): H 8.086 8.086 7.428 0.658 RESID 76 (T): N 116.168 116.168 112.278 3.890 RESID 76 (T): C 173.043 173.043 172.668 0.375 RESID 76 (T): CA 60.540 60.540 60.350 0.190 RESID 76 (T): CB 69.674 69.674 71.736 -2.062 RESID 76 (T): H 8.539 8.539 8.079 0.460 RESID 77 (V): N 117.996 117.996 117.405 0.591 RESID 77 (V): C 174.964 174.964 173.895 1.069 RESID 77 (V): CA 57.348 57.348 59.935 -2.587 RESID 77 (V): CB 34.026 34.026 35.041 -1.015 RESID 77 (V): H 8.578 8.578 7.966 0.612 RESID 78 (H): N 116.541 116.541 120.511 -3.970 RESID 78 (H): C 173.634 173.634 174.489 -0.855 RESID 78 (H): CA 52.825 52.825 54.851 -2.026 RESID 78 (H): CB 29.947 29.947 33.062 -3.115 RESID 78 (H): H 7.822 7.822 8.788 -0.966 RESID 79 (H): N 113.176 113.176 119.057 -5.881 RESID 79 (H): C 173.841 173.841 174.546 -0.705 RESID 79 (H): CA 54.416 54.416 55.283 -0.867 RESID 79 (H): CB 34.026 34.026 30.610 3.416 RESID 79 (H): H 7.912 7.912 8.755 -0.843 RESID 80 (L): N 118.153 118.153 124.001 -5.848 RESID 80 (L): C 177.821 177.821 175.002 2.819 RESID 80 (L): CA 50.159 50.159 51.836 -1.677 RESID 80 (L): CB 46.263 46.263 42.229 4.034 RESID 80 (L): H 8.205 8.205 8.041 0.164 RESID 83 (T): N 115.326 115.326 112.176 3.150 RESID 83 (T): C 171.362 171.362 173.843 -2.481 RESID 83 (T): CA 60.540 60.540 60.628 -0.088 RESID 83 (T): CB 72.068 72.068 72.304 -0.236 RESID 83 (T): H 7.688 7.688 8.759 -1.071 RESID 84 (L): N 129.848 129.848 124.730 5.118 RESID 84 (L): C 174.373 174.373 174.586 -0.213 RESID 84 (L): CA 52.421 52.421 54.430 -2.009 RESID 84 (L): CB 44.756 44.756 45.307 -0.551 RESID 84 (L): H 9.013 9.013 8.187 0.826 RESID 85 (M): N 121.374 121.374 124.425 -3.051 RESID 85 (M): C 175.407 175.407 173.927 1.480 RESID 85 (M): CA 52.421 52.421 54.415 -1.994 RESID 85 (M): CB 34.558 34.558 38.303 -3.745 RESID 85 (M): H 9.823 9.823 9.015 0.808 RESID 86 (A): N 123.689 123.689 123.807 -0.118 RESID 86 (A): C 176.205 176.205 176.273 -0.068 RESID 86 (A): CA 49.805 49.805 50.373 -0.568 RESID 86 (A): CB 18.951 18.951 21.136 -2.185 RESID 86 (A): H 9.080 9.080 8.645 0.435 RESID 87 (Q): N 116.548 116.548 124.984 -8.436 RESID 87 (Q): C 175.495 175.495 174.843 0.652 RESID 87 (Q): CA 53.358 53.358 54.096 -0.738 RESID 87 (Q): CB 34.292 34.292 31.003 3.289 RESID 87 (Q): H 9.061 9.061 8.703 0.358 RESID 88 (W): N 119.609 119.609 125.981 -6.372 RESID 88 (W): C 174.727 174.727 173.798 0.929 RESID 88 (W): CA 54.954 54.954 56.376 -1.422 RESID 88 (W): CB 30.479 30.479 33.626 -3.147 RESID 88 (W): H 8.893 8.893 9.189 -0.296 RESID 89 (Y): N 124.849 124.849 126.999 -2.150 RESID 89 (Y): C 176.382 176.382 174.857 1.525 RESID 89 (Y): CA 55.042 55.042 57.958 -2.916 RESID 89 (Y): H 8.815 8.815 7.891 0.924 RESID 90 (F): N 122.137 122.137 127.284 -5.147 RESID 90 (F): C 176.304 176.304 175.654 0.650 RESID 90 (F): CA 57.821 57.821 61.019 -3.198 RESID 90 (F): CB 38.460 38.460 39.699 -1.239 RESID 90 (F): H 9.171 9.171 8.151 1.020 RESID 91 (G): N 108.961 108.961 104.363 4.598 RESID 91 (G): C 172.748 172.748 173.280 -0.532 RESID 91 (G): CA 44.331 44.331 44.732 -0.401 RESID 91 (G): H 9.342 9.342 7.946 1.396 RESID 92 (D): N 119.869 119.869 119.758 0.111 RESID 92 (D): C 175.968 175.968 174.815 1.153 RESID 92 (D): CA 51.622 51.622 55.172 -3.550 RESID 92 (D): CB 41.563 41.563 41.087 0.476 RESID 92 (D): H 8.612 8.612 8.162 0.450 RESID 93 (A): N 117.665 117.665 124.641 -6.976 RESID 93 (A): C 178.748 178.748 176.342 2.406 RESID 93 (A): CA 53.180 53.180 51.874 1.306 RESID 93 (A): CB 16.911 16.911 19.199 -2.288 RESID 93 (A): H 8.673 8.673 8.411 0.262 RESID 94 (S): N 115.062 115.062 115.433 -0.371 RESID 94 (S): C 175.348 175.348 173.499 1.849 RESID 94 (S): CA 58.185 58.185 59.221 -1.036 RESID 94 (S): CB 62.757 62.757 61.730 1.027 RESID 94 (S): H 8.902 8.902 8.633 0.269 RESID 95 (S): N 120.754 120.754 116.861 3.893 RESID 95 (S): CA 58.451 58.451 57.051 1.400 RESID 95 (S): CB 62.580 62.580 65.997 -3.417 RESID 95 (S): H 7.922 7.922 7.970 -0.048 RESID 96 (K): N 120.924 120.924 121.723 -0.799 RESID 96 (K): CA 54.599 54.599 57.743 -3.144 RESID 96 (K): CB 31.366 31.366 32.786 -1.420 RESID 96 (K): H 8.555 8.555 8.740 -0.185 RESID 97 (F): N 117.773 117.773 116.617 1.156 RESID 97 (F): CA 54.688 54.688 58.070 -3.382 RESID 97 (F): CB 40.322 40.322 39.625 0.697 RESID 97 (F): H 7.596 7.596 7.623 -0.027 RESID 98 (R): N 120.982 120.982 123.971 -2.989 RESID 98 (R): C 173.047 173.047 174.208 -1.161 RESID 98 (R): CA 52.471 52.471 52.445 0.026 RESID 98 (R): CB 31.632 31.632 31.644 -0.012 RESID 98 (R): H 8.823 8.823 8.457 0.366 RESID 100 (Y): N 117.775 117.775 114.627 3.148 RESID 100 (Y): C 173.047 173.047 174.971 -1.924 RESID 100 (Y): CA 54.954 54.954 58.111 -3.156 RESID 100 (Y): CB 39.524 39.524 41.276 -1.752 RESID 100 (Y): H 8.885 8.885 8.473 0.412 RESID 101 (V): N 111.744 111.744 126.339 -14.595 RESID 101 (V): C 173.457 173.457 175.937 -2.480 RESID 101 (V): CA 57.105 57.105 61.851 -4.746 RESID 101 (V): CB 34.381 34.381 31.515 2.866 RESID 101 (V): H 8.365 8.365 8.917 -0.552 RESID 102 (G): N 108.300 108.300 115.950 -7.650 RESID 102 (G): C 171.241 171.241 172.032 -0.791 RESID 102 (G): CA 44.972 44.972 43.624 1.348 RESID 102 (G): H 8.271 8.271 9.164 -0.893 RESID 103 (A): N 120.836 120.836 125.349 -4.513 RESID 103 (A): C 175.614 175.614 175.839 -0.225 RESID 103 (A): CA 49.833 49.833 51.633 -1.800 RESID 103 (A): CB 21.718 21.718 21.213 0.505 RESID 103 (A): H 9.048 9.048 8.300 0.748 RESID 104 (G): N 107.477 107.477 110.773 -3.296 RESID 104 (G): C 171.832 171.832 172.535 -0.703 RESID 104 (G): CA 46.479 46.479 46.128 0.351 RESID 104 (G): H 8.661 8.661 8.289 0.372 RESID 105 (I): N 118.575 118.575 120.231 -1.656 RESID 105 (I): C 172.275 172.275 173.789 -1.514 RESID 105 (I): CA 57.348 57.348 60.584 -3.236 RESID 105 (I): CB 41.652 41.652 40.572 1.081 RESID 105 (I): H 9.020 9.020 8.645 0.375 RESID 106 (N): N 123.879 123.879 125.625 -1.746 RESID 106 (N): C 171.418 171.418 173.430 -2.012 RESID 106 (N): CA 51.584 51.584 52.013 -0.429 RESID 106 (N): CB 40.854 40.854 40.282 0.572 RESID 106 (N): H 9.659 9.659 8.346 1.313 RESID 107 (Y): N 125.744 125.744 126.793 -1.049 RESID 107 (Y): C 173.073 173.073 175.690 -2.617 RESID 107 (Y): CA 54.504 54.504 56.680 -2.176 RESID 107 (Y): CB 40.854 40.854 39.422 1.432 RESID 107 (Y): H 8.273 8.273 8.438 -0.165 RESID 108 (T): N 119.337 119.337 120.910 -1.573 RESID 108 (T): C 172.457 172.457 174.078 -1.621 RESID 108 (T): CA 60.452 60.452 60.607 -0.155 RESID 108 (T): CB 69.319 69.319 71.511 -2.192 RESID 108 (T): H 8.446 8.446 8.830 -0.384 RESID 109 (T): N 118.655 118.655 116.608 2.047 RESID 109 (T): C 171.625 171.625 173.516 -1.891 RESID 109 (T): CA 56.810 56.810 61.631 -4.821 RESID 109 (T): H 7.548 7.548 8.402 -0.854 RESID 112 (D): N 116.796 116.796 124.259 -7.463 RESID 112 (D): C 175.490 175.490 176.207 -0.717 RESID 112 (D): CA 53.884 53.884 53.941 -0.057 RESID 112 (D): CB 37.662 37.662 43.110 -5.448 RESID 112 (D): H 8.995 8.995 8.431 0.564 RESID 113 (N): N 117.801 117.801 120.246 -2.445 RESID 113 (N): C 175.702 175.702 173.699 2.003 RESID 113 (N): CA 50.736 50.736 53.956 -3.220 RESID 113 (N): CB 39.348 39.348 37.773 1.575 RESID 113 (N): H 8.410 8.410 8.037 0.373 RESID 114 (G): N 107.744 107.744 109.332 -1.588 RESID 114 (G): C 171.979 171.979 173.186 -1.207 RESID 114 (G): CA 44.794 44.794 44.219 0.575 RESID 114 (G): H 8.557 8.557 8.233 0.324 RESID 115 (F): N 119.554 119.554 117.837 1.717 RESID 115 (F): C 176.192 176.192 174.094 2.098 RESID 115 (F): CA 57.490 57.490 58.538 -1.048 RESID 115 (F): CB 39.081 39.081 38.384 0.697 RESID 115 (F): H 8.607 8.607 8.280 0.327 RESID 116 (N): N 120.356 120.356 116.509 3.847 RESID 116 (N): C 175.407 175.407 175.019 0.388 RESID 116 (N): CA 50.071 50.071 52.333 -2.261 RESID 116 (N): CB 37.041 37.041 40.855 -3.814 RESID 116 (N): H 8.240 8.240 8.443 -0.203 RESID 117 (D): N 117.610 117.610 119.829 -2.219 RESID 117 (D): C 178.298 178.298 177.902 0.396 RESID 117 (D): CA 57.348 57.348 58.121 -0.773 RESID 117 (D): CB 38.548 38.548 40.344 -1.796 RESID 117 (D): H 8.460 8.460 8.793 -0.333 RESID 118 (H): N 118.493 118.493 119.084 -0.591 RESID 118 (H): C 177.821 177.821 177.113 0.708 RESID 118 (H): CA 56.766 56.766 58.941 -2.175 RESID 118 (H): CB 26.727 26.727 29.926 -3.199 RESID 118 (H): H 8.185 8.185 8.560 -0.375 RESID 119 (G): N 107.937 107.937 106.479 1.458 RESID 119 (G): C 175.082 175.082 176.132 -1.050 RESID 119 (G): CA 46.612 46.612 46.857 -0.245 RESID 119 (G): H 8.788 8.788 8.505 0.283 RESID 120 (K): N 122.898 122.898 122.782 0.116 RESID 120 (K): C 181.612 181.612 179.636 1.976 RESID 120 (K): CA 58.717 58.717 59.556 -0.839 RESID 120 (K): CB 30.656 30.656 32.460 -1.804 RESID 120 (K): H 8.890 8.890 8.447 0.443 RESID 121 (E): N 120.995 120.995 118.044 2.951 RESID 121 (E): C 177.327 177.327 176.953 0.374 RESID 121 (E): CA 57.653 57.653 58.457 -0.804 RESID 121 (E): CB 27.730 27.730 29.290 -1.560 RESID 121 (E): H 8.234 8.234 7.823 0.411 RESID 122 (A): N 119.811 119.811 119.408 0.403 RESID 122 (A): C 176.500 176.500 177.834 -1.334 RESID 122 (A): CA 51.042 51.042 51.145 -0.103 RESID 122 (A): CB 16.710 16.710 19.380 -2.670 RESID 122 (A): H 7.259 7.259 7.325 -0.066 RESID 123 (G): N 103.863 103.863 107.692 -3.829 RESID 123 (G): C 175.082 175.082 174.396 0.686 RESID 123 (G): CA 44.264 44.264 46.129 -1.865 RESID 123 (G): H 7.745 7.745 7.836 -0.091 RESID 124 (L): N 123.722 123.722 119.629 4.093 RESID 124 (L): C 176.293 176.293 176.838 -0.545 RESID 124 (L): CA 53.269 53.269 53.531 -0.262 RESID 124 (L): CB 38.016 38.016 44.318 -6.302 RESID 124 (L): H 7.461 7.461 8.084 -0.623 RESID 125 (S): N 114.112 114.112 113.263 0.849 RESID 125 (S): C 173.250 173.250 173.247 0.003 RESID 125 (S): CA 57.259 57.259 59.465 -2.207 RESID 125 (S): CB 65.684 65.684 63.332 2.352 RESID 125 (S): H 8.809 8.809 8.587 0.222 RESID 126 (D): N 117.817 117.817 118.013 -0.196 RESID 126 (D): C 174.107 174.107 176.347 -2.240 RESID 126 (D): CA 54.593 54.593 54.799 -0.206 RESID 126 (D): CB 38.726 38.726 39.630 -0.904 RESID 126 (D): H 9.035 9.035 8.514 0.521 RESID 127 (L): N 120.160 120.160 119.476 0.684 RESID 127 (L): C 176.726 176.726 176.811 -0.085 RESID 127 (L): CA 54.371 54.371 57.017 -2.646 RESID 127 (L): CB 40.322 40.322 42.374 -2.052 RESID 127 (L): H 8.109 8.109 8.067 0.042 RESID 128 (S): N 120.909 120.909 109.678 11.231 RESID 128 (S): C 172.038 172.038 172.044 -0.006 RESID 128 (S): CA 57.120 57.120 58.131 -1.011 RESID 128 (S): CB 64.353 64.353 63.832 0.521 RESID 128 (S): H 9.499 9.499 8.080 1.419 RESID 129 (L): N 122.260 122.260 117.155 5.105 RESID 129 (L): C 176.411 176.411 175.472 0.939 RESID 129 (L): CA 53.839 53.839 54.937 -1.098 RESID 129 (L): CB 42.539 42.539 44.510 -1.971 RESID 129 (L): H 8.182 8.182 8.145 0.037 RESID 130 (K): N 122.490 122.490 124.842 -2.352 RESID 130 (K): C 176.754 176.754 176.523 0.231 RESID 130 (K): CA 55.042 55.042 56.962 -1.920 RESID 130 (K): CB 32.518 32.518 33.605 -1.087 RESID 130 (K): H 7.536 7.536 8.391 -0.855 RESID 131 (D): N 123.217 123.217 121.577 1.640 RESID 131 (D): C 175.998 175.998 176.620 -0.622 RESID 131 (D): CA 54.460 54.460 54.693 -0.233 RESID 131 (D): CB 40.233 40.233 41.495 -1.262 RESID 131 (D): H 8.782 8.782 8.443 0.339 RESID 132 (S): N 115.445 115.445 115.438 0.007 RESID 132 (S): C 171.920 171.920 174.010 -2.090 RESID 132 (S): CA 55.790 55.790 58.764 -2.974 RESID 132 (S): CB 64.087 64.087 62.950 1.137 RESID 132 (S): H 9.016 9.016 8.346 0.670 RESID 133 (W): N 124.389 124.389 126.961 -2.572 RESID 133 (W): C 178.243 178.243 174.676 3.567 RESID 133 (W): CA 55.309 55.309 54.831 0.478 RESID 133 (W): CB 31.401 31.401 30.116 1.285 RESID 133 (W): H 7.896 7.896 7.697 0.199 RESID 134 (G): N 107.658 107.658 108.984 -1.326 RESID 134 (G): C 171.123 171.123 172.158 -1.035 RESID 134 (G): CA 44.750 44.750 44.410 0.340 RESID 134 (G): H 8.896 8.896 8.555 0.341 RESID 135 (A): N 122.244 122.244 120.859 1.385 RESID 135 (A): C 174.875 174.875 175.421 -0.546 RESID 135 (A): CA 51.141 51.141 50.823 0.318 RESID 135 (A): CB 19.306 19.306 22.354 -3.048 RESID 135 (A): H 8.946 8.946 8.397 0.549 RESID 136 (A): N 118.579 118.579 122.337 -3.758 RESID 136 (A): C 175.434 175.434 176.675 -1.241 RESID 136 (A): CA 49.494 49.494 50.694 -1.200 RESID 136 (A): CB 23.207 23.207 20.938 2.269 RESID 136 (A): H 8.111 8.111 8.304 -0.193 RESID 137 (G): N 105.005 105.005 109.181 -4.176 RESID 137 (G): C 171.300 171.300 173.309 -2.009 RESID 137 (G): CA 43.182 43.182 45.395 -2.213 RESID 137 (G): H 8.933 8.933 8.261 0.672 RESID 138 (Q): N 115.695 115.695 119.043 -3.348 RESID 138 (Q): CA 53.263 53.263 54.897 -1.634 RESID 138 (Q): H 8.559 8.559 8.479 0.080 RESID 140 (G): N 110.307 110.307 116.793 -6.486 RESID 140 (G): C 171.329 171.329 172.428 -1.099 RESID 140 (G): CA 44.617 44.617 43.639 0.978 RESID 140 (G): H 7.936 7.936 8.766 -0.830 RESID 141 (V): N 112.233 112.233 114.555 -2.322 RESID 141 (V): C 171.979 171.979 173.817 -1.838 RESID 141 (V): CA 59.914 59.914 59.665 0.249 RESID 141 (V): CB 33.937 33.937 34.820 -0.883 RESID 141 (V): H 8.646 8.646 8.507 0.139 RESID 142 (D): N 122.520 122.520 125.141 -2.621 RESID 142 (D): C 175.259 175.259 174.402 0.857 RESID 142 (D): CA 51.711 51.711 53.154 -1.444 RESID 142 (D): CB 43.780 43.780 45.121 -1.341 RESID 142 (D): H 7.402 7.402 8.370 -0.968 RESID 143 (Y): N 122.331 122.331 125.399 -3.068 RESID 143 (Y): C 173.870 173.870 174.644 -0.774 RESID 143 (Y): CA 54.948 54.948 58.652 -3.704 RESID 143 (Y): CB 40.765 40.765 40.115 0.650 RESID 143 (Y): H 9.396 9.396 9.038 0.358 RESID 144 (L): N 130.341 130.341 127.217 3.124 RESID 144 (L): C 174.786 174.786 176.944 -2.158 RESID 144 (L): CA 55.524 55.524 54.316 1.208 RESID 144 (L): CB 40.677 40.677 43.006 -2.329 RESID 144 (L): H 8.313 8.313 8.582 -0.269 RESID 145 (I): N 124.602 124.602 117.137 7.465 RESID 145 (I): C 177.593 177.593 174.951 2.642 RESID 145 (I): CA 60.097 60.097 61.983 -1.886 RESID 145 (I): CB 36.864 36.864 35.457 1.407 RESID 145 (I): H 8.809 8.809 8.664 0.145 RESID 146 (N): N 118.348 118.348 121.089 -2.741 RESID 146 (N): CA 51.318 51.318 54.701 -3.383 RESID 146 (N): CB 36.952 36.952 39.359 -2.407 RESID 146 (N): H 8.362 8.362 8.721 -0.359 RESID 147 (R): N 113.940 113.940 116.850 -2.910 RESID 147 (R): C 176.470 176.470 175.025 1.445 RESID 147 (R): CA 58.584 58.584 56.993 1.591 RESID 147 (R): CB 28.705 28.705 30.682 -1.977 RESID 147 (R): H 8.072 8.072 7.755 0.317 RESID 148 (D): N 112.938 112.938 118.299 -5.361 RESID 148 (D): C 174.373 174.373 174.655 -0.282 RESID 148 (D): CA 54.327 54.327 54.239 0.088 RESID 148 (D): CB 42.628 42.628 42.302 0.326 RESID 148 (D): H 7.668 7.668 8.040 -0.372 RESID 149 (W): N 116.148 116.148 117.482 -1.334 RESID 149 (W): C 175.574 175.574 174.161 1.413 RESID 149 (W): CA 55.486 55.486 55.738 -0.252 RESID 149 (W): CB 31.720 31.720 29.479 2.241 RESID 149 (W): H 7.788 7.788 7.392 0.396 RESID 150 (L): N 118.106 118.106 120.086 -1.980 RESID 150 (L): C 175.141 175.141 176.438 -1.297 RESID 150 (L): CA 52.155 52.155 54.833 -2.678 RESID 150 (L): CB 44.401 44.401 43.809 0.592 RESID 150 (L): H 9.306 9.306 8.816 0.490 RESID 151 (V): N 115.211 115.211 119.136 -3.925 RESID 151 (V): C 173.524 173.524 173.347 0.177 RESID 151 (V): CA 59.299 59.299 61.264 -1.965 RESID 151 (V): CB 33.849 33.849 35.301 -1.452 RESID 151 (V): H 9.293 9.293 8.721 0.572 RESID 152 (N): N 124.526 124.526 127.063 -2.537 RESID 152 (N): CA 51.755 51.755 52.528 -0.773 RESID 152 (N): CB 42.628 42.628 42.512 0.116 RESID 152 (N): H 8.893 8.893 9.023 -0.130 RESID 153 (M): N 118.533 118.533 124.907 -6.374 RESID 153 (M): C 173.987 173.987 173.745 0.242 RESID 153 (M): CA 54.017 54.017 54.928 -0.911 RESID 153 (M): CB 36.243 36.243 36.956 -0.713 RESID 153 (M): H 8.003 8.003 9.113 -1.110 RESID 154 (S): N 113.225 113.225 120.507 -7.282 RESID 154 (S): C 172.120 172.120 172.519 -0.399 RESID 154 (S): CA 56.550 56.550 57.306 -0.756 RESID 154 (S): CB 64.619 64.619 66.811 -2.192 RESID 154 (S): H 9.191 9.191 9.047 0.144 RESID 155 (V): N 119.543 119.543 120.131 -0.588 RESID 155 (V): C 173.973 173.973 174.098 -0.125 RESID 155 (V): CA 59.382 59.382 60.864 -1.482 RESID 155 (V): H 9.190 9.190 8.449 0.741 RESID 156 (W): N 124.596 124.596 129.418 -4.822 RESID 156 (W): C 175.237 175.237 173.616 1.621 RESID 156 (W): CA 53.263 53.263 56.999 -3.736 RESID 156 (W): CB 33.228 33.228 32.644 0.584 RESID 156 (W): H 9.883 9.883 8.449 1.434 RESID 160 (I): N 123.211 123.211 119.325 3.886 RESID 160 (I): C 173.545 173.545 174.302 -0.757 RESID 160 (I): CA 60.269 60.269 59.548 0.721 RESID 160 (I): H 7.948 7.948 8.144 -0.196 RESID 161 (D): N 128.357 128.357 124.301 4.056 RESID 161 (D): CA 52.421 52.421 53.762 -1.341 RESID 161 (D): CB 41.830 41.830 42.667 -0.837 RESID 161 (D): H 8.302 8.302 8.459 -0.157 RESID 162 (T): N 117.472 117.472 119.284 -1.812 RESID 162 (T): CA 57.259 57.259 60.623 -3.364 RESID 162 (T): CB 68.167 68.167 71.049 -2.882 RESID 162 (T): H 8.788 8.788 8.077 0.711 RESID 163 (T): N 120.189 120.189 123.270 -3.081 RESID 163 (T): CA 60.629 60.629 61.846 -1.217 RESID 163 (T): CB 68.278 68.278 68.950 -0.672 RESID 163 (T): H 8.429 8.429 8.788 -0.359 RESID 164 (A): N 127.991 127.991 130.660 -2.669 RESID 164 (A): C 174.993 174.993 175.714 -0.721 RESID 164 (A): CA 49.190 49.190 50.802 -1.612 RESID 164 (A): CB 18.951 18.951 22.358 -3.407 RESID 164 (A): H 9.428 9.428 8.833 0.595 RESID 165 (N): N 122.214 122.214 121.512 0.702 RESID 165 (N): C 173.047 173.047 172.570 0.477 RESID 165 (N): CA 51.141 51.141 53.645 -2.504 RESID 165 (N): CB 40.056 40.056 42.446 -2.389 RESID 165 (N): H 9.216 9.216 8.865 0.351 RESID 166 (Y): N 116.330 116.330 117.724 -1.394 RESID 166 (Y): C 172.260 172.260 173.429 -1.169 RESID 166 (Y): CA 55.397 55.397 55.839 -0.442 RESID 166 (Y): CB 37.662 37.662 40.358 -2.696 RESID 166 (Y): H 7.816 7.816 7.798 0.018 RESID 167 (K): N 117.734 117.734 120.202 -2.468 RESID 167 (K): C 174.760 174.760 174.849 -0.089 RESID 167 (K): CA 53.751 53.751 54.988 -1.237 RESID 167 (K): CB 34.381 34.381 34.277 0.104 RESID 167 (K): H 9.100 9.100 8.557 0.543 RESID 168 (L): N 121.623 121.623 127.798 -6.175 RESID 168 (L): C 177.877 177.877 176.954 0.923 RESID 168 (L): CA 52.509 52.509 54.882 -2.373 RESID 168 (L): CB 42.894 42.894 41.895 0.999 RESID 168 (L): H 8.372 8.372 8.913 -0.541 RESID 169 (G): N 119.264 119.264 112.666 6.598 RESID 169 (G): C 175.602 175.602 174.856 0.746 RESID 169 (G): CA 46.257 46.257 44.556 1.701 RESID 169 (G): H 9.603 9.603 8.491 1.112 RESID 170 (G): N 104.659 104.659 107.113 -2.454 RESID 170 (G): C 172.570 172.570 173.330 -0.760 RESID 170 (G): CA 44.040 44.040 44.901 -0.861 RESID 170 (G): H 8.381 8.381 8.035 0.346 RESID 171 (A): N 123.570 123.570 122.571 0.999 RESID 171 (A): C 177.569 177.569 176.400 1.169 RESID 171 (A): CA 49.893 49.893 51.597 -1.704 RESID 171 (A): CB 18.330 18.330 19.954 -1.624 RESID 171 (A): H 7.650 7.650 7.876 -0.226 RESID 172 (Q): N 124.057 124.057 124.873 -0.816 RESID 172 (Q): C 174.869 174.869 175.999 -1.130 RESID 172 (Q): CA 56.018 56.018 55.557 0.461 RESID 172 (Q): CB 28.173 28.173 27.485 0.688 RESID 172 (Q): H 8.840 8.840 8.706 0.134 RESID 173 (Q): N 124.328 124.328 125.461 -1.133 RESID 173 (Q): C 174.953 174.953 175.267 -0.314 RESID 173 (Q): CA 52.155 52.155 55.607 -3.452 RESID 173 (Q): CB 29.415 29.415 30.529 -1.114 RESID 173 (Q): H 9.023 9.023 7.900 1.123 RESID 174 (H): N 115.629 115.629 114.233 1.396 RESID 174 (H): C 173.103 173.103 172.923 0.180 RESID 174 (H): CA 53.446 53.446 54.611 -1.165 RESID 174 (H): CB 29.681 29.681 30.979 -1.298 RESID 174 (H): H 8.227 8.227 7.935 0.292 RESID 175 (D): N 120.615 120.615 123.155 -2.540 RESID 175 (D): C 175.013 175.013 175.567 -0.554 RESID 175 (D): CA 52.731 52.731 52.688 0.043 RESID 175 (D): CB 45.111 45.111 43.154 1.957 RESID 175 (D): H 8.964 8.964 8.253 0.711 RESID 176 (S): N 118.175 118.175 120.930 -2.755 RESID 176 (S): C 173.496 173.496 174.204 -0.708 RESID 176 (S): CA 57.697 57.697 57.954 -0.257 RESID 176 (S): CB 62.757 62.757 63.246 -0.489 RESID 176 (S): H 9.137 9.137 8.701 0.436 RESID 177 (V): N 123.737 123.737 128.294 -4.557 RESID 177 (V): C 173.398 173.398 174.923 -1.525 RESID 177 (V): CA 60.277 60.277 61.486 -1.209 RESID 177 (V): CB 32.518 32.518 33.300 -0.782 RESID 177 (V): H 8.492 8.492 8.682 -0.190 RESID 178 (R): N 127.628 127.628 125.423 2.205 RESID 178 (R): C 175.097 175.097 174.551 0.546 RESID 178 (R): CA 54.017 54.017 53.896 0.121 RESID 178 (R): CB 29.149 29.149 31.744 -2.595 RESID 178 (R): H 8.513 8.513 8.212 0.301 RESID 182 (W): N 115.616 115.616 122.001 -6.385 RESID 182 (W): C 176.613 176.613 174.653 1.960 RESID 182 (W): CA 55.228 55.228 57.702 -2.474 RESID 182 (W): CB 31.809 31.809 27.868 3.941 RESID 182 (W): H 7.491 7.491 8.454 -0.963 RESID 183 (V): N 121.618 121.618 122.009 -0.391 RESID 183 (V): CA 58.628 58.628 61.237 -2.609 RESID 183 (V): CB 32.696 32.696 33.378 -0.682 RESID 183 (V): H 9.372 9.372 8.071 1.301 RESID 185 (M): N 129.032 129.032 125.062 3.970 RESID 185 (M): C 172.186 172.186 174.228 -2.042 RESID 185 (M): CA 53.091 53.091 54.770 -1.679 RESID 185 (M): CB 33.405 33.405 35.030 -1.625 RESID 185 (M): H 9.615 9.615 9.201 0.414 RESID 186 (F): N 124.085 124.085 121.279 2.806 RESID 186 (F): C 174.816 174.816 173.667 1.149 RESID 186 (F): CA 55.131 55.131 56.013 -0.882 RESID 186 (F): CB 40.588 40.588 42.078 -1.490 RESID 186 (F): H 7.976 7.976 8.145 -0.169 RESID 187 (S): N 116.369 116.369 115.562 0.807 RESID 187 (S): C 171.305 171.305 172.161 -0.856 RESID 187 (S): CA 57.348 57.348 57.383 -0.035 RESID 187 (S): CB 66.127 66.127 65.676 0.451 RESID 187 (S): H 9.355 9.355 8.839 0.516 RESID 188 (A): N 119.248 119.248 122.057 -2.809 RESID 188 (A): C 175.996 175.996 176.588 -0.592 RESID 188 (A): CA 49.085 49.085 51.313 -2.228 RESID 188 (A): CB 21.079 21.079 19.759 1.320 RESID 188 (A): H 8.300 8.300 8.146 0.154 RESID 189 (G): N 104.914 104.914 104.652 0.262 RESID 189 (G): C 170.650 170.650 171.873 -1.223 RESID 189 (G): CA 44.046 44.046 45.499 -1.453 RESID 189 (G): H 9.235 9.235 8.114 1.121 RESID 190 (Y): N 121.149 121.149 115.659 5.490 RESID 190 (Y): C 173.608 173.608 172.420 1.188 RESID 190 (Y): CA 55.131 55.131 55.271 -0.140 RESID 190 (Y): CB 42.362 42.362 41.405 0.957 RESID 190 (Y): H 8.865 8.865 8.464 0.401 RESID 191 (R): N 125.697 125.697 120.286 5.411 RESID 191 (R): CA 53.529 53.529 56.858 -3.329 RESID 191 (R): CB 29.947 29.947 30.686 -0.739 RESID 191 (R): H 7.469 7.469 8.261 -0.792 N HA C CA CB H RESID 3 (E): -10.657 ----- 0.078 -2.616 -2.455 -1.690 RESID 4 (A): -1.427 ----- 1.045 -1.075 -1.595 0.252 RESID 5 (G): 2.917 ----- -0.973 -1.119 ----- 1.168 RESID 6 (E): 0.365 ----- -0.585 0.467 0.166 0.119 RESID 7 (F): 5.130 ----- -0.673 -2.956 -1.114 -0.049 RESID 8 (F): -3.067 ----- -2.415 -2.628 -0.910 -0.626 RESID 9 (M): -7.326 ----- 0.455 -1.163 3.320 -0.151 RESID 10 (R): -5.246 ----- 1.202 0.097 -2.474 -0.347 RESID 11 (A): -3.210 ----- -1.500 -1.290 2.247 1.266 RESID 12 (G): -4.255 ----- -1.255 0.136 ----- 0.155 RESID 13 (S): -3.144 ----- 0.463 0.738 0.919 0.739 RESID 14 (A): -4.570 ----- ----- -0.310 -1.584 1.298 RESID 15 (T): 4.965 ----- 1.644 -1.121 0.412 0.735 RESID 16 (V): 0.098 ----- 0.066 0.356 -3.923 0.449 RESID 17 (R): 1.035 ----- -0.268 -1.201 -3.180 0.578 RESID 19 (T): 4.490 ----- ----- -3.513 0.204 -0.317 RESID 20 (E): 2.462 ----- 0.581 -1.136 -1.336 0.693 RESID 21 (G): 3.430 ----- -0.598 -0.308 ----- 0.493 RESID 22 (A): -0.450 ----- -0.865 -2.070 -0.905 0.374 RESID 23 (G): 0.579 ----- 0.033 -0.263 ----- -0.078 RESID 24 (G): 0.409 ----- 1.775 -0.804 ----- 0.240 RESID 25 (T): 2.610 ----- -0.097 -0.538 -1.398 -0.130 RESID 26 (L): 1.518 ----- 0.995 -0.229 -2.636 0.122 RESID 27 (G): 1.133 ----- 1.878 0.459 ----- 0.261 RESID 28 (S): 2.101 ----- ----- 0.637 -1.138 0.142 RESID 29 (L): -0.772 ----- -0.045 -0.972 -2.009 -0.094 RESID 30 (G): 0.780 ----- -0.356 0.023 ----- -0.305 RESID 31 (G): 0.073 ----- 0.903 -0.639 ----- 0.280 RESID 32 (F): -1.389 ----- 1.818 -0.165 -4.091 0.024 RESID 33 (S): 0.715 ----- 0.373 -1.199 0.172 1.720 RESID 34 (V): 3.736 ----- ----- -1.874 -0.510 0.504 RESID 35 (T): -3.158 ----- ----- -1.658 0.689 -0.177 RESID 36 (N): -6.966 ----- ----- -1.740 -1.945 0.072 RESID 37 (N): -2.099 ----- ----- 0.734 3.478 0.230 RESID 38 (T): 4.825 ----- ----- -0.072 1.753 -0.289 RESID 40 (L): -0.648 ----- ----- -0.814 -1.192 -0.984 RESID 41 (G): 2.900 ----- -1.037 -1.768 ----- 0.791 RESID 42 (L): 5.525 ----- 0.293 -1.373 -0.104 0.388 RESID 43 (T): -1.399 ----- 0.452 -2.661 -2.156 0.273 RESID 44 (F): -5.161 ----- -1.746 -0.325 -0.455 -0.348 RESID 45 (T): 0.228 ----- -2.492 0.018 -2.600 -1.125 RESID 46 (Y): -0.734 ----- 0.889 -2.635 0.628 0.026 RESID 47 (M): 3.888 ----- -1.355 -6.138 -6.040 -0.632 RESID 48 (A): 0.872 ----- 1.252 -1.746 -1.748 -0.064 RESID 49 (T): -2.734 ----- -0.776 -5.242 2.835 0.064 RESID 50 (D): -7.124 ----- -0.394 0.255 -1.165 0.060 RESID 51 (N): -4.454 ----- -3.113 -0.997 2.653 -0.722 RESID 52 (I): -3.551 ----- -0.360 -3.392 -1.163 -0.281 RESID 53 (G): 2.164 ----- -1.687 -0.764 ----- 0.022 RESID 54 (V): -1.150 ----- -0.713 -0.576 -2.887 -0.136 RESID 55 (E): 2.692 ----- -0.782 -1.526 1.464 -0.038 RESID 56 (L): -1.960 ----- 0.205 -1.899 -0.462 -0.155 RESID 57 (L): -0.979 ----- -0.025 -1.063 -1.355 0.709 RESID 58 (A): -2.678 ----- -2.130 -1.908 -1.661 0.838 RESID 59 (A): -6.211 ----- 0.992 -2.222 -2.118 -1.623 RESID 60 (T): -8.919 ----- -2.215 0.776 -5.079 -0.825 RESID 62 (F): 1.740 ----- 0.734 -2.421 1.458 0.318 RESID 63 (R): -7.986 ----- 1.013 -2.015 -2.571 -0.690 RESID 64 (H): 4.601 ----- ----- -1.744 ----- 0.737 RESID 66 (I): 4.104 ----- 1.088 -1.684 -3.427 0.449 RESID 67 (G): 4.063 ----- -0.348 -0.192 ----- 0.244 RESID 68 (T): -4.121 ----- -0.131 -1.424 0.356 -0.457 RESID 69 (R): 1.076 ----- 0.865 -0.070 -1.913 -0.009 RESID 70 (A): -2.638 ----- 0.727 -1.116 -0.498 0.274 RESID 71 (T): -3.878 ----- 0.775 -0.799 -0.208 -0.219 RESID 72 (G): 0.211 ----- 2.184 -0.827 ----- -0.032 RESID 73 (D): 0.269 ----- 2.581 1.106 -2.762 0.436 RESID 74 (I): 1.207 ----- 1.322 -2.510 1.060 1.014 RESID 75 (A): 1.777 ----- ----- -0.556 0.119 0.658 RESID 76 (T): 3.890 ----- 0.375 0.190 -2.062 0.460 RESID 77 (V): 0.591 ----- 1.069 -2.587 -1.015 0.612 RESID 78 (H): -3.970 ----- -0.855 -2.026 -3.115 -0.966 RESID 79 (H): -5.881 ----- -0.705 -0.867 3.416 -0.843 RESID 80 (L): -5.848 ----- 2.819 -1.677 4.034 0.164 RESID 83 (T): 3.150 ----- -2.481 -0.088 -0.236 -1.071 RESID 84 (L): 5.118 ----- -0.213 -2.009 -0.551 0.826 RESID 85 (M): -3.051 ----- 1.480 -1.994 -3.745 0.808 RESID 86 (A): -0.118 ----- -0.068 -0.568 -2.185 0.435 RESID 87 (Q): -8.436 ----- 0.652 -0.738 3.289 0.358 RESID 88 (W): -6.372 ----- 0.929 -1.422 -3.147 -0.296 RESID 89 (Y): -2.150 ----- 1.525 -2.916 ----- 0.924 RESID 90 (F): -5.147 ----- 0.650 -3.198 -1.239 1.020 RESID 91 (G): 4.598 ----- -0.532 -0.401 ----- 1.396 RESID 92 (D): 0.111 ----- 1.153 -3.550 0.476 0.450 RESID 93 (A): -6.976 ----- 2.406 1.306 -2.288 0.262 RESID 94 (S): -0.371 ----- 1.849 -1.036 1.027 0.269 RESID 95 (S): 3.893 ----- ----- 1.400 -3.417 -0.048 RESID 96 (K): -0.799 ----- ----- -3.144 -1.420 -0.185 RESID 97 (F): 1.156 ----- ----- -3.382 0.697 -0.027 RESID 98 (R): -2.989 ----- -1.161 0.026 -0.012 0.366 RESID 100 (Y): 3.148 ----- -1.924 -3.156 -1.752 0.412 RESID 101 (V): -14.595 ----- -2.480 -4.746 2.866 -0.552 RESID 102 (G): -7.650 ----- -0.791 1.348 ----- -0.893 RESID 103 (A): -4.513 ----- -0.225 -1.800 0.505 0.748 RESID 104 (G): -3.296 ----- -0.703 0.351 ----- 0.372 RESID 105 (I): -1.656 ----- -1.514 -3.236 1.081 0.375 RESID 106 (N): -1.746 ----- -2.012 -0.429 0.572 1.313 RESID 107 (Y): -1.049 ----- -2.617 -2.176 1.432 -0.165 RESID 108 (T): -1.573 ----- -1.621 -0.155 -2.192 -0.384 RESID 109 (T): 2.047 ----- -1.891 -4.821 ----- -0.854 RESID 112 (D): -7.463 ----- -0.717 -0.057 -5.448 0.564 RESID 113 (N): -2.445 ----- 2.003 -3.220 1.575 0.373 RESID 114 (G): -1.588 ----- -1.207 0.575 ----- 0.324 RESID 115 (F): 1.717 ----- 2.098 -1.048 0.697 0.327 RESID 116 (N): 3.847 ----- 0.388 -2.261 -3.814 -0.203 RESID 117 (D): -2.219 ----- 0.396 -0.773 -1.796 -0.333 RESID 118 (H): -0.591 ----- 0.708 -2.175 -3.199 -0.375 RESID 119 (G): 1.458 ----- -1.050 -0.245 ----- 0.283 RESID 120 (K): 0.116 ----- 1.976 -0.839 -1.804 0.443 RESID 121 (E): 2.951 ----- 0.374 -0.804 -1.560 0.411 RESID 122 (A): 0.403 ----- -1.334 -0.103 -2.670 -0.066 RESID 123 (G): -3.829 ----- 0.686 -1.865 ----- -0.091 RESID 124 (L): 4.093 ----- -0.545 -0.262 -6.302 -0.623 RESID 125 (S): 0.849 ----- 0.003 -2.207 2.352 0.222 RESID 126 (D): -0.196 ----- -2.240 -0.206 -0.904 0.521 RESID 127 (L): 0.684 ----- -0.085 -2.646 -2.052 0.042 RESID 128 (S): 11.231 ----- -0.006 -1.011 0.521 1.419 RESID 129 (L): 5.105 ----- 0.939 -1.098 -1.971 0.037 RESID 130 (K): -2.352 ----- 0.231 -1.920 -1.087 -0.855 RESID 131 (D): 1.640 ----- -0.622 -0.233 -1.262 0.339 RESID 132 (S): 0.007 ----- -2.090 -2.974 1.137 0.670 RESID 133 (W): -2.572 ----- 3.567 0.478 1.285 0.199 RESID 134 (G): -1.326 ----- -1.035 0.340 ----- 0.341 RESID 135 (A): 1.385 ----- -0.546 0.318 -3.048 0.549 RESID 136 (A): -3.758 ----- -1.241 -1.200 2.269 -0.193 RESID 137 (G): -4.176 ----- -2.009 -2.213 ----- 0.672 RESID 138 (Q): -3.348 ----- ----- -1.634 ----- 0.080 RESID 140 (G): -6.486 ----- -1.099 0.978 ----- -0.830 RESID 141 (V): -2.322 ----- -1.838 0.249 -0.883 0.139 RESID 142 (D): -2.621 ----- 0.857 -1.444 -1.341 -0.968 RESID 143 (Y): -3.068 ----- -0.774 -3.704 0.650 0.358 RESID 144 (L): 3.124 ----- -2.158 1.208 -2.329 -0.269 RESID 145 (I): 7.465 ----- 2.642 -1.886 1.407 0.145 RESID 146 (N): -2.741 ----- ----- -3.383 -2.407 -0.359 RESID 147 (R): -2.910 ----- 1.445 1.591 -1.977 0.317 RESID 148 (D): -5.361 ----- -0.282 0.088 0.326 -0.372 RESID 149 (W): -1.334 ----- 1.413 -0.252 2.241 0.396 RESID 150 (L): -1.980 ----- -1.297 -2.678 0.592 0.490 RESID 151 (V): -3.925 ----- 0.177 -1.965 -1.452 0.572 RESID 152 (N): -2.537 ----- ----- -0.773 0.116 -0.130 RESID 153 (M): -6.374 ----- 0.242 -0.911 -0.713 -1.110 RESID 154 (S): -7.282 ----- -0.399 -0.756 -2.192 0.144 RESID 155 (V): -0.588 ----- -0.125 -1.482 ----- 0.741 RESID 156 (W): -4.822 ----- 1.621 -3.736 0.584 1.434 RESID 160 (I): 3.886 ----- -0.757 0.721 ----- -0.196 RESID 161 (D): 4.056 ----- ----- -1.341 -0.837 -0.157 RESID 162 (T): -1.812 ----- ----- -3.364 -2.882 0.711 RESID 163 (T): -3.081 ----- ----- -1.217 -0.672 -0.359 RESID 164 (A): -2.669 ----- -0.721 -1.612 -3.407 0.595 RESID 165 (N): 0.702 ----- 0.477 -2.504 -2.389 0.351 RESID 166 (Y): -1.394 ----- -1.169 -0.442 -2.696 0.018 RESID 167 (K): -2.468 ----- -0.089 -1.237 0.104 0.543 RESID 168 (L): -6.175 ----- 0.923 -2.373 0.999 -0.541 RESID 169 (G): 6.598 ----- 0.746 1.701 ----- 1.112 RESID 170 (G): -2.454 ----- -0.760 -0.861 ----- 0.346 RESID 171 (A): 0.999 ----- 1.169 -1.704 -1.624 -0.226 RESID 172 (Q): -0.816 ----- -1.130 0.461 0.688 0.134 RESID 173 (Q): -1.133 ----- -0.314 -3.452 -1.114 1.123 RESID 174 (H): 1.396 ----- 0.180 -1.165 -1.298 0.292 RESID 175 (D): -2.540 ----- -0.554 0.043 1.957 0.711 RESID 176 (S): -2.755 ----- -0.708 -0.257 -0.489 0.436 RESID 177 (V): -4.557 ----- -1.525 -1.209 -0.782 -0.190 RESID 178 (R): 2.205 ----- 0.546 0.121 -2.595 0.301 RESID 182 (W): -6.385 ----- 1.960 -2.474 3.941 -0.963 RESID 183 (V): -0.391 ----- ----- -2.609 -0.682 1.301 RESID 185 (M): 3.970 ----- -2.042 -1.679 -1.625 0.414 RESID 186 (F): 2.806 ----- 1.149 -0.882 -1.490 -0.169 RESID 187 (S): 0.807 ----- -0.856 -0.035 0.451 0.516 RESID 188 (A): -2.809 ----- -0.592 -2.228 1.320 0.154 RESID 189 (G): 0.262 ----- -1.223 -1.453 ----- 1.121 RESID 190 (Y): 5.490 ----- 1.188 -0.140 0.957 0.401 RESID 191 (R): 5.411 ----- ----- -3.329 -0.739 -0.792 DATA CS_STAT_INFO N RMS: 3.926 ppm Count: 173 Average Difference: 0.870 +/- 3.840 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: 1.308 ppm Count: 151 Average Difference: 0.095 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.861 ppm Count: 173 Average Difference: 1.232 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 143 Average Difference: 0.816 +/- 2.071 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 173 Average Difference: -0.141 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 119.651 -0.437 RESID 2 (H): C 171.081 171.081 174.049 -2.968 RESID 2 (H): CA 52.288 52.288 55.877 -3.590 RESID 2 (H): CB 23.296 23.296 29.417 -6.121 RESID 2 (H): H 8.422 8.422 8.462 -0.040 RESID 3 (E): N 113.500 113.500 121.385 -7.885 RESID 3 (E): C 174.619 174.619 174.848 -0.229 RESID 3 (E): CA 53.662 53.662 56.047 -2.385 RESID 3 (E): CB 29.415 29.415 31.982 -2.567 RESID 3 (E): H 6.642 6.642 7.886 -1.244 RESID 4 (A): N 120.680 120.680 121.783 -1.103 RESID 4 (A): C 178.439 178.439 178.357 0.082 RESID 4 (A): CA 52.376 52.376 53.777 -1.401 RESID 4 (A): CB 17.443 17.443 19.073 -1.630 RESID 4 (A): H 8.701 8.701 8.550 0.151 RESID 5 (G): N 112.786 112.786 106.979 5.807 RESID 5 (G): C 173.309 173.309 174.728 -1.419 RESID 5 (G): CA 43.553 43.553 45.399 -1.846 RESID 5 (G): H 9.294 9.294 7.838 1.456 RESID 6 (E): N 121.755 121.755 120.214 1.541 RESID 6 (E): C 173.693 173.693 174.277 -0.584 RESID 6 (E): CA 56.018 56.018 56.155 -0.137 RESID 6 (E): CB 31.188 31.188 30.628 0.560 RESID 6 (E): H 7.955 7.955 7.603 0.352 RESID 7 (F): N 124.802 124.802 121.796 3.006 RESID 7 (F): C 174.039 174.039 173.445 0.594 RESID 7 (F): CA 54.333 54.333 55.954 -1.621 RESID 7 (F): CB 41.741 41.741 41.373 0.368 RESID 7 (F): H 8.648 8.648 8.049 0.599 RESID 8 (F): N 121.132 121.132 125.915 -4.783 RESID 8 (F): C 171.861 171.861 174.198 -2.337 RESID 8 (F): CA 54.549 54.549 55.965 -1.416 RESID 8 (F): CB 40.677 40.677 43.408 -2.731 RESID 8 (F): H 8.574 8.574 9.191 -0.617 RESID 9 (M): N 120.391 120.391 115.338 5.053 RESID 9 (M): C 174.166 174.166 174.555 -0.389 RESID 9 (M): CA 52.199 52.199 55.167 -2.968 RESID 9 (M): CB 37.307 37.307 36.157 1.150 RESID 9 (M): H 8.541 8.541 9.132 -0.591 RESID 10 (R): N 117.892 117.892 119.407 -1.515 RESID 10 (R): C 175.289 175.289 173.905 1.384 RESID 10 (R): CA 53.446 53.446 54.490 -1.044 RESID 10 (R): CB 31.366 31.366 35.415 -4.049 RESID 10 (R): H 8.357 8.357 8.901 -0.544 RESID 11 (A): N 119.664 119.664 122.294 -2.630 RESID 11 (A): C 176.057 176.057 176.431 -0.374 RESID 11 (A): CA 49.632 49.632 51.016 -1.384 RESID 11 (A): CB 21.518 21.518 19.925 1.593 RESID 11 (A): H 9.154 9.154 8.566 0.588 RESID 12 (G): N 106.262 106.262 110.039 -3.777 RESID 12 (G): C 172.068 172.068 172.827 -0.759 RESID 12 (G): CA 45.149 45.149 43.765 1.384 RESID 12 (G): H 8.655 8.655 8.618 0.037 RESID 13 (S): N 116.893 116.893 116.132 0.761 RESID 13 (S): C 173.604 173.604 172.000 1.604 RESID 13 (S): CA 56.367 56.367 56.529 -0.162 RESID 13 (S): CB 64.087 64.087 65.546 -1.459 RESID 13 (S): H 8.644 8.644 7.918 0.726 RESID 14 (A): N 125.234 125.234 123.513 1.721 RESID 14 (A): CA 49.627 49.627 50.597 -0.970 RESID 14 (A): CB 18.330 18.330 19.631 -1.302 RESID 14 (A): H 9.120 9.120 8.422 0.698 RESID 15 (T): N 121.303 121.303 119.291 2.012 RESID 15 (T): C 175.230 175.230 174.560 0.670 RESID 15 (T): CA 60.895 60.895 61.319 -0.424 RESID 15 (T): CB 70.029 70.029 68.829 1.200 RESID 15 (T): H 9.351 9.351 7.193 2.158 RESID 16 (V): N 126.781 126.781 128.221 -1.440 RESID 16 (V): C 174.432 174.432 175.552 -1.120 RESID 16 (V): CA 60.806 60.806 61.654 -0.848 RESID 16 (V): CB 30.922 30.922 32.770 -1.848 RESID 16 (V): H 9.110 9.110 8.572 0.538 RESID 17 (R): N 129.806 129.806 129.967 -0.161 RESID 17 (R): C 173.440 173.440 173.895 -0.455 RESID 17 (R): CA 51.407 51.407 52.148 -0.740 RESID 17 (R): CB 30.302 30.302 30.585 -0.283 RESID 17 (R): H 9.325 9.325 8.192 1.133 RESID 19 (T): N 114.402 114.402 117.042 -2.640 RESID 19 (T): CA 61.022 61.022 61.013 0.009 RESID 19 (T): CB 69.142 69.142 70.079 -0.937 RESID 19 (T): H 8.021 8.021 8.012 0.009 RESID 20 (E): N 123.598 123.598 120.873 2.725 RESID 20 (E): C 177.007 177.007 176.742 0.265 RESID 20 (E): CA 55.480 55.480 57.170 -1.690 RESID 20 (E): CB 28.794 28.794 30.012 -1.218 RESID 20 (E): H 8.601 8.601 8.615 -0.014 RESID 21 (G): N 110.237 110.237 110.186 0.051 RESID 21 (G): C 174.077 174.077 172.754 1.323 RESID 21 (G): CA 44.661 44.661 45.911 -1.250 RESID 21 (G): H 8.530 8.530 8.598 -0.068 RESID 22 (A): N 123.476 123.476 122.230 1.246 RESID 22 (A): C 178.158 178.158 176.819 1.339 RESID 22 (A): CA 51.755 51.755 52.232 -0.477 RESID 22 (A): CB 17.778 17.778 19.251 -1.473 RESID 22 (A): H 8.279 8.279 8.148 0.131 RESID 23 (G): N 107.265 107.265 110.012 -2.747 RESID 23 (G): C 174.727 174.727 175.479 -0.752 RESID 23 (G): CA 44.440 44.440 45.616 -1.176 RESID 23 (G): H 8.452 8.452 9.800 -1.348 RESID 24 (G): N 108.306 108.306 106.993 1.313 RESID 24 (G): C 174.786 174.786 172.975 1.811 RESID 24 (G): CA 44.440 44.440 45.616 -1.176 RESID 24 (G): H 8.221 8.221 8.902 -0.681 RESID 25 (T): N 114.381 114.381 115.299 -0.918 RESID 25 (T): C 175.170 175.170 173.437 1.733 RESID 25 (T): CA 61.599 61.599 62.947 -1.348 RESID 25 (T): CB 68.521 68.521 68.754 -0.233 RESID 25 (T): H 8.213 8.213 8.062 0.151 RESID 26 (L): N 123.038 123.038 126.966 -3.928 RESID 26 (L): C 177.918 177.918 177.345 0.573 RESID 26 (L): CA 54.682 54.682 54.942 -0.260 RESID 26 (L): CB 40.145 40.145 42.518 -2.373 RESID 26 (L): H 8.425 8.425 8.436 -0.011 RESID 27 (G): N 108.786 108.786 107.202 1.584 RESID 27 (G): C 175.023 175.023 172.983 2.040 RESID 27 (G): CA 44.839 44.839 44.429 0.410 RESID 27 (G): H 8.260 8.260 8.344 -0.084 RESID 28 (S): N 116.175 116.175 115.013 1.162 RESID 28 (S): CA 58.140 58.140 57.570 0.570 RESID 28 (S): CB 62.846 62.846 64.573 -1.727 RESID 28 (S): H 8.330 8.330 8.239 0.091 RESID 29 (L): N 122.260 122.260 122.651 -0.391 RESID 29 (L): C 177.512 177.512 177.822 -0.310 RESID 29 (L): CA 54.416 54.416 56.593 -2.177 RESID 29 (L): CB 40.322 40.322 42.179 -1.857 RESID 29 (L): H 8.157 8.157 8.531 -0.374 RESID 30 (G): N 107.575 107.575 104.742 2.833 RESID 30 (G): C 174.225 174.225 175.623 -1.398 RESID 30 (G): CA 44.528 44.528 44.856 -0.328 RESID 30 (G): H 8.144 8.144 8.289 -0.145 RESID 31 (G): N 107.996 107.996 109.059 -1.063 RESID 31 (G): C 173.664 173.664 174.253 -0.589 RESID 31 (G): CA 44.218 44.218 45.602 -1.384 RESID 31 (G): H 8.044 8.044 8.468 -0.424 RESID 32 (F): N 119.248 119.248 118.159 1.089 RESID 32 (F): C 175.495 175.495 173.920 1.575 RESID 32 (F): CA 56.373 56.373 57.541 -1.169 RESID 32 (F): CB 39.258 39.258 42.422 -3.164 RESID 32 (F): H 8.181 8.181 8.146 0.035 RESID 33 (S): N 117.720 117.720 117.072 0.648 RESID 33 (S): C 173.368 173.368 173.169 0.199 RESID 33 (S): CA 55.746 55.746 57.563 -1.817 RESID 33 (S): CB 64.265 64.265 65.439 -1.174 RESID 33 (S): H 8.771 8.771 8.553 0.218 RESID 34 (V): N 123.007 123.007 122.532 0.475 RESID 34 (V): CA 59.426 59.426 62.190 -2.764 RESID 34 (V): CB 32.785 32.785 31.974 0.811 RESID 34 (V): H 8.525 8.525 8.402 0.123 RESID 35 (T): N 115.459 115.459 122.208 -6.749 RESID 35 (T): CA 61.200 61.200 61.377 -0.177 RESID 35 (T): CB 69.851 69.851 69.588 0.263 RESID 35 (T): H 8.147 8.147 8.168 -0.021 RESID 36 (N): N 118.274 118.274 119.663 -1.389 RESID 36 (N): CA 51.407 51.407 52.755 -1.348 RESID 36 (N): CB 38.105 38.105 39.112 -1.007 RESID 36 (N): H 8.719 8.719 8.353 0.366 RESID 37 (N): N 115.657 115.657 117.180 -1.523 RESID 37 (N): CA 54.865 54.865 53.226 1.639 RESID 37 (N): CB 44.312 44.312 38.629 5.683 RESID 37 (N): H 8.432 8.432 8.473 -0.041 RESID 38 (T): N 122.444 122.444 119.282 3.162 RESID 38 (T): CA 61.288 61.288 61.405 -0.117 RESID 38 (T): CB 69.142 69.142 69.102 0.040 RESID 38 (T): H 8.095 8.095 8.606 -0.511 RESID 40 (L): N 120.457 120.457 119.562 0.895 RESID 40 (L): CA 54.327 54.327 54.571 -0.244 RESID 40 (L): CB 41.218 41.218 45.183 -3.965 RESID 40 (L): H 6.902 6.902 8.331 -1.429 RESID 41 (G): N 111.223 111.223 110.773 0.450 RESID 41 (G): C 171.034 171.034 171.962 -0.928 RESID 41 (G): CA 42.843 42.843 43.897 -1.054 RESID 41 (G): H 8.978 8.978 8.708 0.270 RESID 42 (L): N 122.123 122.123 119.493 2.630 RESID 42 (L): C 175.350 175.350 176.259 -0.909 RESID 42 (L): CA 52.155 52.155 54.112 -1.957 RESID 42 (L): CB 45.377 45.377 44.611 0.766 RESID 42 (L): H 8.679 8.679 8.430 0.249 RESID 43 (T): N 109.917 109.917 117.386 -7.469 RESID 43 (T): C 173.516 173.516 173.397 0.119 RESID 43 (T): CA 58.057 58.057 59.902 -1.845 RESID 43 (T): CB 70.029 70.029 70.874 -0.845 RESID 43 (T): H 8.792 8.792 9.289 -0.497 RESID 44 (F): N 118.699 118.699 127.731 -9.032 RESID 44 (F): C 173.917 173.917 175.345 -1.428 RESID 44 (F): CA 55.480 55.480 56.267 -0.786 RESID 44 (F): CB 40.765 40.765 41.249 -0.484 RESID 44 (F): H 8.566 8.566 9.236 -0.670 RESID 45 (T): N 118.229 118.229 120.783 -2.554 RESID 45 (T): C 170.886 170.886 173.143 -2.257 RESID 45 (T): CA 60.097 60.097 60.753 -0.656 RESID 45 (T): CB 68.433 68.433 70.104 -1.671 RESID 45 (T): H 7.903 7.903 9.182 -1.279 RESID 46 (Y): N 124.450 124.450 121.162 3.288 RESID 46 (Y): C 174.254 174.254 173.159 1.095 RESID 46 (Y): CA 54.150 54.150 54.795 -0.645 RESID 46 (Y): CB 42.273 42.273 39.651 2.622 RESID 46 (Y): H 8.941 8.941 8.399 0.542 RESID 47 (M): N 123.598 123.598 122.149 1.449 RESID 47 (M): C 175.082 175.082 175.852 -0.770 RESID 47 (M): CA 50.425 50.425 54.753 -4.328 RESID 47 (M): CB 26.222 26.222 34.614 -8.392 RESID 47 (M): H 7.798 7.798 8.434 -0.636 RESID 48 (A): N 129.975 129.975 126.311 3.664 RESID 48 (A): C 178.568 178.568 177.308 1.260 RESID 48 (A): CA 53.305 53.305 54.586 -1.281 RESID 48 (A): CB 17.712 17.712 19.557 -1.845 RESID 48 (A): H 8.717 8.717 8.634 0.083 RESID 49 (T): N 106.011 106.011 110.120 -4.109 RESID 49 (T): C 171.950 171.950 172.566 -0.616 RESID 49 (T): CA 57.786 57.786 62.677 -4.891 RESID 49 (T): CB 70.535 70.535 67.535 3.000 RESID 49 (T): H 8.072 8.072 8.197 -0.125 RESID 50 (D): N 114.062 114.062 123.154 -9.092 RESID 50 (D): C 175.318 175.318 175.135 0.183 RESID 50 (D): CA 54.776 54.776 54.491 0.285 RESID 50 (D): CB 39.790 39.790 40.990 -1.200 RESID 50 (D): H 8.390 8.390 8.314 0.076 RESID 51 (N): N 111.850 111.850 113.191 -1.341 RESID 51 (N): C 171.684 171.684 172.702 -1.018 RESID 51 (N): CA 54.416 54.416 54.188 0.228 RESID 51 (N): CB 40.233 40.233 36.849 3.384 RESID 51 (N): H 7.887 7.887 8.710 -0.823 RESID 52 (I): N 118.929 118.929 115.836 3.093 RESID 52 (I): C 175.495 175.495 174.418 1.077 RESID 52 (I): CA 59.648 59.648 60.032 -0.384 RESID 52 (I): CB 37.484 37.484 41.085 -3.601 RESID 52 (I): H 7.707 7.707 7.344 0.363 RESID 53 (G): N 114.998 114.998 112.232 2.766 RESID 53 (G): C 171.536 171.536 171.950 -0.414 RESID 53 (G): CA 42.932 42.932 44.226 -1.294 RESID 53 (G): H 8.678 8.678 8.644 0.034 RESID 54 (V): N 118.327 118.327 118.085 0.242 RESID 54 (V): C 173.309 173.309 173.543 -0.234 RESID 54 (V): CA 59.648 59.648 60.787 -1.139 RESID 54 (V): CB 32.873 32.873 35.286 -2.413 RESID 54 (V): H 8.734 8.734 7.983 0.751 RESID 55 (E): N 126.907 126.907 125.560 1.347 RESID 55 (E): C 173.575 173.575 174.583 -1.008 RESID 55 (E): CA 53.269 53.269 54.625 -1.356 RESID 55 (E): CB 34.727 34.727 32.950 1.777 RESID 55 (E): H 9.084 9.084 8.469 0.615 RESID 56 (L): N 126.739 126.739 127.643 -0.904 RESID 56 (L): C 174.786 174.786 175.224 -0.438 RESID 56 (L): CA 51.933 51.933 53.991 -2.058 RESID 56 (L): CB 45.022 45.022 44.110 0.912 RESID 56 (L): H 9.168 9.168 8.860 0.308 RESID 57 (L): N 127.189 127.189 128.244 -1.055 RESID 57 (L): C 174.579 174.579 175.111 -0.532 RESID 57 (L): CA 53.091 53.091 53.883 -0.792 RESID 57 (L): CB 43.160 43.160 44.187 -1.027 RESID 57 (L): H 9.174 9.174 8.899 0.275 RESID 58 (A): N 125.061 125.061 125.662 -0.601 RESID 58 (A): C 172.925 172.925 175.641 -2.716 RESID 58 (A): CA 48.924 48.924 50.048 -1.124 RESID 58 (A): CB 21.079 21.079 22.839 -1.760 RESID 58 (A): H 9.435 9.435 9.092 0.343 RESID 59 (A): N 116.911 116.911 120.027 -3.116 RESID 59 (A): C 176.248 176.248 175.971 0.277 RESID 59 (A): CA 50.071 50.071 52.132 -2.061 RESID 59 (A): CB 19.659 19.659 20.132 -0.473 RESID 59 (A): H 6.833 6.833 8.296 -1.463 RESID 60 (T): N 105.771 105.771 114.769 -8.998 RESID 60 (T): C 170.975 170.975 173.045 -2.070 RESID 60 (T): CA 59.515 59.515 58.850 0.665 RESID 60 (T): CB 63.487 63.487 69.565 -6.078 RESID 60 (T): H 7.718 7.718 8.598 -0.880 RESID 62 (F): N 122.473 122.473 124.379 -1.906 RESID 62 (F): C 174.934 174.934 175.404 -0.470 RESID 62 (F): CA 56.721 56.721 57.087 -0.366 RESID 62 (F): CB 39.613 39.613 40.571 -0.958 RESID 62 (F): H 8.251 8.251 8.278 -0.027 RESID 63 (R): N 118.016 118.016 125.197 -7.181 RESID 63 (R): C 174.423 174.423 175.642 -1.219 RESID 63 (R): CA 52.648 52.648 54.467 -1.819 RESID 63 (R): CB 31.898 31.898 32.042 -0.144 RESID 63 (R): H 7.378 7.378 8.453 -1.075 RESID 64 (H): N 120.040 120.040 122.278 -2.238 RESID 64 (H): CA 52.953 52.953 56.736 -3.783 RESID 64 (H): H 8.588 8.588 8.528 0.060 RESID 66 (I): N 122.668 122.668 123.147 -0.479 RESID 66 (I): C 175.141 175.141 173.610 1.531 RESID 66 (I): CA 57.963 57.963 60.108 -2.146 RESID 66 (I): CB 38.637 38.637 41.572 -2.934 RESID 66 (I): H 8.726 8.726 7.809 0.917 RESID 67 (G): N 114.948 114.948 112.849 2.099 RESID 67 (G): C 172.570 172.570 172.514 0.056 RESID 67 (G): CA 44.129 44.129 45.582 -1.453 RESID 67 (G): H 8.780 8.780 8.200 0.580 RESID 68 (T): N 106.079 106.079 115.014 -8.935 RESID 68 (T): C 175.574 175.574 175.738 -0.164 RESID 68 (T): CA 58.672 58.672 59.289 -0.617 RESID 68 (T): CB 71.270 71.270 70.483 0.787 RESID 68 (T): H 7.431 7.431 8.051 -0.620 RESID 69 (R): N 122.303 122.303 126.763 -4.460 RESID 69 (R): C 178.298 178.298 177.076 1.222 RESID 69 (R): CA 58.229 58.229 58.292 -0.063 RESID 69 (R): CB 28.173 28.173 30.153 -1.980 RESID 69 (R): H 8.783 8.783 8.883 -0.100 RESID 70 (A): N 117.681 117.681 120.877 -3.196 RESID 70 (A): C 179.281 179.281 178.799 0.482 RESID 70 (A): CA 53.269 53.269 54.544 -1.275 RESID 70 (A): CB 17.975 17.975 18.942 -0.967 RESID 70 (A): H 8.262 8.262 7.625 0.637 RESID 71 (T): N 105.486 105.486 109.604 -4.118 RESID 71 (T): C 176.136 176.136 175.570 0.566 RESID 71 (T): CA 60.895 60.895 62.029 -1.135 RESID 71 (T): CB 70.383 70.383 71.102 -0.718 RESID 71 (T): H 7.473 7.473 7.658 -0.185 RESID 72 (G): N 111.099 111.099 111.372 -0.273 RESID 72 (G): C 175.052 175.052 173.060 1.992 RESID 72 (G): CA 44.046 44.046 45.058 -1.012 RESID 72 (G): H 8.194 8.194 8.391 -0.197 RESID 73 (D): N 121.919 121.919 124.122 -2.203 RESID 73 (D): C 177.889 177.889 176.071 1.818 RESID 73 (D): CA 55.042 55.042 53.109 1.933 RESID 73 (D): CB 39.524 39.524 39.761 -0.237 RESID 73 (D): H 8.668 8.668 8.141 0.527 RESID 74 (I): N 117.113 117.113 118.875 -1.762 RESID 74 (I): C 175.013 175.013 174.789 0.224 RESID 74 (I): CA 59.914 59.914 60.578 -0.664 RESID 74 (I): CB 41.297 41.297 38.063 3.234 RESID 74 (I): H 9.327 9.327 8.065 1.262 RESID 75 (A): N 121.329 121.329 125.111 -3.782 RESID 75 (A): CA 50.425 50.425 50.641 -0.216 RESID 75 (A): CB 21.523 21.523 20.574 0.949 RESID 75 (A): H 8.086 8.086 7.912 0.174 RESID 76 (T): N 116.168 116.168 117.087 -0.919 RESID 76 (T): C 173.043 173.043 173.013 0.030 RESID 76 (T): CA 60.540 60.540 63.445 -2.905 RESID 76 (T): CB 69.674 69.674 68.093 1.581 RESID 76 (T): H 8.539 8.539 8.273 0.266 RESID 77 (V): N 117.996 117.996 124.564 -6.568 RESID 77 (V): C 174.964 174.964 172.634 2.330 RESID 77 (V): CA 57.348 57.348 60.959 -3.611 RESID 77 (V): CB 34.026 34.026 33.604 0.422 RESID 77 (V): H 8.578 8.578 8.260 0.318 RESID 78 (H): N 116.541 116.541 121.528 -4.987 RESID 78 (H): C 173.634 173.634 172.781 0.853 RESID 78 (H): CA 52.825 52.825 54.737 -1.912 RESID 78 (H): CB 29.947 29.947 31.022 -1.075 RESID 78 (H): H 7.822 7.822 7.792 0.030 RESID 79 (H): N 113.176 113.176 120.006 -6.830 RESID 79 (H): C 173.841 173.841 174.803 -0.962 RESID 79 (H): CA 54.416 54.416 55.654 -1.238 RESID 79 (H): CB 34.026 34.026 32.581 1.445 RESID 79 (H): H 7.912 7.912 8.605 -0.693 RESID 80 (L): N 118.153 118.153 122.767 -4.614 RESID 80 (L): C 177.821 177.821 176.056 1.765 RESID 80 (L): CA 50.159 50.159 51.055 -0.896 RESID 80 (L): CB 46.263 46.263 43.310 2.953 RESID 80 (L): H 8.205 8.205 8.108 0.097 RESID 83 (T): N 115.326 115.326 119.591 -4.265 RESID 83 (T): C 171.362 171.362 172.693 -1.331 RESID 83 (T): CA 60.540 60.540 61.654 -1.114 RESID 83 (T): CB 72.068 72.068 72.514 -0.446 RESID 83 (T): H 7.688 7.688 8.692 -1.004 RESID 84 (L): N 129.848 129.848 129.218 0.630 RESID 84 (L): C 174.373 174.373 174.404 -0.031 RESID 84 (L): CA 52.421 52.421 54.232 -1.811 RESID 84 (L): CB 44.756 44.756 44.535 0.221 RESID 84 (L): H 9.013 9.013 8.918 0.095 RESID 85 (M): N 121.374 121.374 126.527 -5.153 RESID 85 (M): C 175.407 175.407 173.733 1.674 RESID 85 (M): CA 52.421 52.421 54.443 -2.022 RESID 85 (M): CB 34.558 34.558 36.768 -2.210 RESID 85 (M): H 9.823 9.823 8.855 0.968 RESID 86 (A): N 123.689 123.689 128.688 -4.999 RESID 86 (A): C 176.205 176.205 175.555 0.650 RESID 86 (A): CA 49.805 49.805 51.611 -1.806 RESID 86 (A): CB 18.951 18.951 20.219 -1.268 RESID 86 (A): H 9.080 9.080 9.016 0.064 RESID 87 (Q): N 116.548 116.548 123.803 -7.255 RESID 87 (Q): C 175.495 175.495 174.379 1.116 RESID 87 (Q): CA 53.358 53.358 54.840 -1.482 RESID 87 (Q): CB 34.292 34.292 32.069 2.223 RESID 87 (Q): H 9.061 9.061 8.435 0.626 RESID 88 (W): N 119.609 119.609 129.976 -10.367 RESID 88 (W): C 174.727 174.727 173.956 0.771 RESID 88 (W): CA 54.954 54.954 55.811 -0.857 RESID 88 (W): CB 30.479 30.479 32.224 -1.744 RESID 88 (W): H 8.893 8.893 9.231 -0.338 RESID 89 (Y): N 124.849 124.849 123.854 0.995 RESID 89 (Y): C 176.382 176.382 174.260 2.122 RESID 89 (Y): CA 55.042 55.042 56.460 -1.418 RESID 89 (Y): H 8.815 8.815 8.156 0.659 RESID 90 (F): N 122.137 122.137 119.875 2.262 RESID 90 (F): C 176.304 176.304 174.844 1.460 RESID 90 (F): CA 57.821 57.821 56.050 1.771 RESID 90 (F): CB 38.460 38.460 39.264 -0.804 RESID 90 (F): H 9.171 9.171 8.365 0.806 RESID 91 (G): N 108.961 108.961 109.090 -0.129 RESID 91 (G): C 172.748 172.748 172.576 0.172 RESID 91 (G): CA 44.331 44.331 44.663 -0.332 RESID 91 (G): H 9.342 9.342 8.281 1.061 RESID 92 (D): N 119.869 119.869 120.255 -0.386 RESID 92 (D): C 175.968 175.968 174.669 1.299 RESID 92 (D): CA 51.622 51.622 53.880 -2.258 RESID 92 (D): CB 41.563 41.563 43.273 -1.710 RESID 92 (D): H 8.612 8.612 8.024 0.588 RESID 93 (A): N 117.665 117.665 125.976 -8.311 RESID 93 (A): C 178.748 178.748 176.552 2.196 RESID 93 (A): CA 53.180 53.180 51.447 1.733 RESID 93 (A): CB 16.911 16.911 20.528 -3.617 RESID 93 (A): H 8.673 8.673 7.893 0.780 RESID 94 (S): N 115.062 115.062 117.289 -2.227 RESID 94 (S): C 175.348 175.348 174.179 1.169 RESID 94 (S): CA 58.185 58.185 57.547 0.638 RESID 94 (S): CB 62.757 62.757 61.966 0.791 RESID 94 (S): H 8.902 8.902 8.526 0.376 RESID 95 (S): N 120.754 120.754 114.642 6.112 RESID 95 (S): CA 58.451 58.451 59.229 -0.778 RESID 95 (S): CB 62.580 62.580 62.328 0.252 RESID 95 (S): H 7.922 7.922 7.924 -0.002 RESID 96 (K): N 120.924 120.924 120.310 0.614 RESID 96 (K): CA 54.599 54.599 56.584 -1.985 RESID 96 (K): CB 31.366 31.366 33.792 -2.426 RESID 96 (K): H 8.555 8.555 7.585 0.970 RESID 97 (F): N 117.773 117.773 116.405 1.368 RESID 97 (F): CA 54.688 54.688 55.337 -0.649 RESID 97 (F): CB 40.322 40.322 40.730 -0.408 RESID 97 (F): H 7.596 7.596 7.396 0.200 RESID 98 (R): N 120.982 120.982 124.905 -3.923 RESID 98 (R): C 173.047 173.047 174.156 -1.109 RESID 98 (R): CA 52.471 52.471 53.219 -0.748 RESID 98 (R): CB 31.632 31.632 32.607 -0.975 RESID 98 (R): H 8.823 8.823 8.762 0.061 RESID 100 (Y): N 117.775 117.775 112.123 5.652 RESID 100 (Y): C 173.047 173.047 173.436 -0.389 RESID 100 (Y): CA 54.954 54.954 57.120 -2.166 RESID 100 (Y): CB 39.524 39.524 39.434 0.090 RESID 100 (Y): H 8.885 8.885 8.404 0.481 RESID 101 (V): N 111.744 111.744 120.244 -8.500 RESID 101 (V): C 173.457 173.457 175.670 -2.213 RESID 101 (V): CA 57.105 57.105 60.302 -3.197 RESID 101 (V): CB 34.381 34.381 33.347 1.034 RESID 101 (V): H 8.365 8.365 9.063 -0.698 RESID 102 (G): N 108.300 108.300 112.805 -4.505 RESID 102 (G): C 171.241 171.241 172.904 -1.663 RESID 102 (G): CA 44.972 44.972 43.519 1.453 RESID 102 (G): H 8.271 8.271 8.506 -0.235 RESID 103 (A): N 120.836 120.836 121.132 -0.296 RESID 103 (A): C 175.614 175.614 175.688 -0.074 RESID 103 (A): CA 49.833 49.833 52.523 -2.690 RESID 103 (A): CB 21.718 21.718 20.617 1.101 RESID 103 (A): H 9.048 9.048 8.191 0.857 RESID 104 (G): N 107.477 107.477 110.281 -2.804 RESID 104 (G): C 171.832 171.832 171.951 -0.119 RESID 104 (G): CA 46.479 46.479 46.304 0.174 RESID 104 (G): H 8.661 8.661 8.543 0.118 RESID 105 (I): N 118.575 118.575 118.941 -0.366 RESID 105 (I): C 172.275 172.275 174.033 -1.758 RESID 105 (I): CA 57.348 57.348 60.536 -3.188 RESID 105 (I): CB 41.652 41.652 42.070 -0.418 RESID 105 (I): H 9.020 9.020 8.471 0.549 RESID 106 (N): N 123.879 123.879 124.728 -0.849 RESID 106 (N): C 171.418 171.418 174.257 -2.839 RESID 106 (N): CA 51.584 51.584 51.132 0.452 RESID 106 (N): CB 40.854 40.854 39.561 1.293 RESID 106 (N): H 9.659 9.659 8.422 1.237 RESID 107 (Y): N 125.744 125.744 129.391 -3.647 RESID 107 (Y): C 173.073 173.073 175.788 -2.715 RESID 107 (Y): CA 54.504 54.504 59.445 -4.941 RESID 107 (Y): CB 40.854 40.854 38.440 2.414 RESID 107 (Y): H 8.273 8.273 8.819 -0.546 RESID 108 (T): N 119.337 119.337 120.358 -1.021 RESID 108 (T): C 172.457 172.457 173.353 -0.896 RESID 108 (T): CA 60.452 60.452 60.025 0.427 RESID 108 (T): CB 69.319 69.319 71.600 -2.281 RESID 108 (T): H 8.446 8.446 9.014 -0.568 RESID 109 (T): N 118.655 118.655 116.209 2.446 RESID 109 (T): C 171.625 171.625 173.318 -1.693 RESID 109 (T): CA 56.810 56.810 61.108 -4.298 RESID 109 (T): H 7.548 7.548 8.672 -1.124 RESID 112 (D): N 116.796 116.796 119.512 -2.716 RESID 112 (D): C 175.490 175.490 175.129 0.361 RESID 112 (D): CA 53.884 53.884 54.624 -0.740 RESID 112 (D): CB 37.662 37.662 43.463 -5.801 RESID 112 (D): H 8.995 8.995 8.170 0.825 RESID 113 (N): N 117.801 117.801 117.426 0.375 RESID 113 (N): C 175.702 175.702 173.913 1.789 RESID 113 (N): CA 50.736 50.736 54.532 -3.796 RESID 113 (N): CB 39.348 39.348 37.894 1.454 RESID 113 (N): H 8.410 8.410 8.438 -0.028 RESID 114 (G): N 107.744 107.744 104.429 3.315 RESID 114 (G): C 171.979 171.979 173.860 -1.881 RESID 114 (G): CA 44.794 44.794 45.231 -0.437 RESID 114 (G): H 8.557 8.557 8.274 0.283 RESID 115 (F): N 119.554 119.554 118.874 0.680 RESID 115 (F): C 176.192 176.192 173.346 2.846 RESID 115 (F): CA 57.490 57.490 59.050 -1.560 RESID 115 (F): CB 39.081 39.081 38.196 0.885 RESID 115 (F): H 8.607 8.607 8.838 -0.231 RESID 116 (N): N 120.356 120.356 122.411 -2.055 RESID 116 (N): C 175.407 175.407 174.597 0.810 RESID 116 (N): CA 50.071 50.071 52.541 -2.470 RESID 116 (N): CB 37.041 37.041 40.099 -3.058 RESID 116 (N): H 8.240 8.240 7.942 0.298 RESID 117 (D): N 117.610 117.610 119.096 -1.486 RESID 117 (D): C 178.298 178.298 178.116 0.182 RESID 117 (D): CA 57.348 57.348 58.350 -1.002 RESID 117 (D): CB 38.548 38.548 40.565 -2.017 RESID 117 (D): H 8.460 8.460 8.633 -0.173 RESID 118 (H): N 118.493 118.493 116.883 1.610 RESID 118 (H): C 177.821 177.821 177.375 0.446 RESID 118 (H): CA 56.766 56.766 57.900 -1.134 RESID 118 (H): CB 26.727 26.727 30.265 -3.538 RESID 118 (H): H 8.185 8.185 8.346 -0.161 RESID 119 (G): N 107.937 107.937 107.055 0.882 RESID 119 (G): C 175.082 175.082 175.725 -0.643 RESID 119 (G): CA 46.612 46.612 46.914 -0.303 RESID 119 (G): H 8.788 8.788 8.693 0.095 RESID 120 (K): N 122.898 122.898 122.424 0.474 RESID 120 (K): C 181.612 181.612 179.227 2.385 RESID 120 (K): CA 58.717 58.717 59.210 -0.493 RESID 120 (K): CB 30.656 30.656 31.844 -1.188 RESID 120 (K): H 8.890 8.890 8.253 0.637 RESID 121 (E): N 120.995 120.995 118.099 2.896 RESID 121 (E): C 177.327 177.327 177.005 0.322 RESID 121 (E): CA 57.653 57.653 58.346 -0.693 RESID 121 (E): CB 27.730 27.730 29.249 -1.519 RESID 121 (E): H 8.234 8.234 7.738 0.496 RESID 122 (A): N 119.811 119.811 119.541 0.270 RESID 122 (A): C 176.500 176.500 177.490 -0.990 RESID 122 (A): CA 51.042 51.042 51.041 0.001 RESID 122 (A): CB 16.710 16.710 19.142 -2.432 RESID 122 (A): H 7.259 7.259 7.348 -0.089 RESID 123 (G): N 103.863 103.863 107.291 -3.428 RESID 123 (G): C 175.082 175.082 173.717 1.365 RESID 123 (G): CA 44.264 44.264 46.151 -1.887 RESID 123 (G): H 7.745 7.745 7.895 -0.150 RESID 124 (L): N 123.722 123.722 119.419 4.303 RESID 124 (L): C 176.293 176.293 175.360 0.933 RESID 124 (L): CA 53.269 53.269 54.447 -1.178 RESID 124 (L): CB 38.016 38.016 43.064 -5.048 RESID 124 (L): H 7.461 7.461 8.248 -0.787 RESID 125 (S): N 114.112 114.112 120.750 -6.638 RESID 125 (S): C 173.250 173.250 175.420 -2.170 RESID 125 (S): CA 57.259 57.259 61.125 -3.866 RESID 125 (S): CB 65.684 65.684 64.364 1.320 RESID 125 (S): H 8.809 8.809 9.050 -0.241 RESID 126 (D): N 117.817 117.817 119.775 -1.958 RESID 126 (D): C 174.107 174.107 175.708 -1.601 RESID 126 (D): CA 54.593 54.593 56.929 -2.336 RESID 126 (D): CB 38.726 38.726 40.427 -1.701 RESID 126 (D): H 9.035 9.035 8.158 0.877 RESID 127 (L): N 120.160 120.160 120.446 -0.286 RESID 127 (L): C 176.726 176.726 174.657 2.069 RESID 127 (L): CA 54.371 54.371 54.581 -0.210 RESID 127 (L): CB 40.322 40.322 44.158 -3.836 RESID 127 (L): H 8.109 8.109 8.155 -0.046 RESID 128 (S): N 120.909 120.909 118.626 2.283 RESID 128 (S): C 172.038 172.038 174.202 -2.164 RESID 128 (S): CA 57.120 57.120 56.435 0.685 RESID 128 (S): CB 64.353 64.353 64.106 0.247 RESID 128 (S): H 9.499 9.499 8.099 1.400 RESID 129 (L): N 122.260 122.260 122.227 0.033 RESID 129 (L): C 176.411 176.411 176.323 0.088 RESID 129 (L): CA 53.839 53.839 55.502 -1.663 RESID 129 (L): CB 42.539 42.539 42.425 0.114 RESID 129 (L): H 8.182 8.182 8.440 -0.258 RESID 130 (K): N 122.490 122.490 122.452 0.038 RESID 130 (K): C 176.754 176.754 174.527 2.227 RESID 130 (K): CA 55.042 55.042 55.299 -0.257 RESID 130 (K): CB 32.518 32.518 32.937 -0.419 RESID 130 (K): H 7.536 7.536 8.493 -0.957 RESID 131 (D): N 123.217 123.217 118.484 4.733 RESID 131 (D): C 175.998 175.998 174.280 1.718 RESID 131 (D): CA 54.460 54.460 55.198 -0.738 RESID 131 (D): CB 40.233 40.233 40.225 0.008 RESID 131 (D): H 8.782 8.782 8.077 0.705 RESID 132 (S): N 115.445 115.445 115.962 -0.517 RESID 132 (S): C 171.920 171.920 174.119 -2.199 RESID 132 (S): CA 55.790 55.790 57.940 -2.150 RESID 132 (S): CB 64.087 64.087 63.554 0.533 RESID 132 (S): H 9.016 9.016 8.122 0.894 RESID 133 (W): N 124.389 124.389 127.380 -2.991 RESID 133 (W): C 178.243 178.243 176.885 1.358 RESID 133 (W): CA 55.309 55.309 55.066 0.243 RESID 133 (W): CB 31.401 31.401 30.091 1.310 RESID 133 (W): H 7.896 7.896 7.938 -0.042 RESID 134 (G): N 107.658 107.658 112.039 -4.381 RESID 134 (G): C 171.123 171.123 173.601 -2.478 RESID 134 (G): CA 44.750 44.750 44.246 0.504 RESID 134 (G): H 8.896 8.896 8.681 0.215 RESID 135 (A): N 122.244 122.244 127.288 -5.044 RESID 135 (A): C 174.875 174.875 176.385 -1.510 RESID 135 (A): CA 51.141 51.141 51.900 -0.759 RESID 135 (A): CB 19.306 19.306 18.476 0.830 RESID 135 (A): H 8.946 8.946 7.758 1.188 RESID 136 (A): N 118.579 118.579 126.764 -8.185 RESID 136 (A): C 175.434 175.434 175.849 -0.415 RESID 136 (A): CA 49.494 49.494 52.049 -2.555 RESID 136 (A): CB 23.207 23.207 21.148 2.059 RESID 136 (A): H 8.111 8.111 7.826 0.285 RESID 137 (G): N 105.005 105.005 105.121 -0.116 RESID 137 (G): C 171.300 171.300 172.546 -1.246 RESID 137 (G): CA 43.182 43.182 43.905 -0.723 RESID 137 (G): H 8.933 8.933 8.094 0.839 RESID 138 (Q): N 115.695 115.695 116.178 -0.483 RESID 138 (Q): CA 53.263 53.263 55.062 -1.799 RESID 138 (Q): H 8.559 8.559 7.939 0.620 RESID 140 (G): N 110.307 110.307 114.265 -3.958 RESID 140 (G): C 171.329 171.329 171.854 -0.525 RESID 140 (G): CA 44.617 44.617 42.823 1.794 RESID 140 (G): H 7.936 7.936 8.625 -0.689 RESID 141 (V): N 112.233 112.233 118.012 -5.779 RESID 141 (V): C 171.979 171.979 174.197 -2.218 RESID 141 (V): CA 59.914 59.914 61.157 -1.243 RESID 141 (V): CB 33.937 33.937 34.976 -1.039 RESID 141 (V): H 8.646 8.646 8.248 0.398 RESID 142 (D): N 122.520 122.520 125.983 -3.463 RESID 142 (D): C 175.259 175.259 174.432 0.827 RESID 142 (D): CA 51.711 51.711 52.031 -0.320 RESID 142 (D): CB 43.780 43.780 45.080 -1.300 RESID 142 (D): H 7.402 7.402 8.771 -1.369 RESID 143 (Y): N 122.331 122.331 122.638 -0.307 RESID 143 (Y): C 173.870 173.870 175.440 -1.570 RESID 143 (Y): CA 54.948 54.948 57.110 -2.162 RESID 143 (Y): CB 40.765 40.765 40.935 -0.170 RESID 143 (Y): H 9.396 9.396 8.632 0.764 RESID 144 (L): N 130.341 130.341 125.337 5.004 RESID 144 (L): C 174.786 174.786 176.136 -1.350 RESID 144 (L): CA 55.524 55.524 56.427 -0.903 RESID 144 (L): CB 40.677 40.677 42.501 -1.824 RESID 144 (L): H 8.313 8.313 8.554 -0.241 RESID 145 (I): N 124.602 124.602 124.583 0.019 RESID 145 (I): C 177.593 177.593 176.433 1.160 RESID 145 (I): CA 60.097 60.097 62.720 -2.623 RESID 145 (I): CB 36.864 36.864 39.474 -2.610 RESID 145 (I): H 8.809 8.809 8.778 0.031 RESID 146 (N): N 118.348 118.348 114.465 3.883 RESID 146 (N): CA 51.318 51.318 53.307 -1.989 RESID 146 (N): CB 36.952 36.952 40.410 -3.458 RESID 146 (N): H 8.362 8.362 8.069 0.293 RESID 147 (R): N 113.940 113.940 120.728 -6.788 RESID 147 (R): C 176.470 176.470 175.541 0.929 RESID 147 (R): CA 58.584 58.584 59.471 -0.887 RESID 147 (R): CB 28.705 28.705 29.359 -0.654 RESID 147 (R): H 8.072 8.072 8.986 -0.914 RESID 148 (D): N 112.938 112.938 117.505 -4.567 RESID 148 (D): C 174.373 174.373 174.686 -0.313 RESID 148 (D): CA 54.327 54.327 54.053 0.274 RESID 148 (D): CB 42.628 42.628 42.387 0.241 RESID 148 (D): H 7.668 7.668 8.420 -0.752 RESID 149 (W): N 116.148 116.148 120.801 -4.653 RESID 149 (W): C 175.574 175.574 175.872 -0.298 RESID 149 (W): CA 55.486 55.486 56.628 -1.142 RESID 149 (W): CB 31.720 31.720 30.686 1.034 RESID 149 (W): H 7.788 7.788 8.455 -0.667 RESID 150 (L): N 118.106 118.106 116.371 1.735 RESID 150 (L): C 175.141 175.141 174.980 0.161 RESID 150 (L): CA 52.155 52.155 53.428 -1.273 RESID 150 (L): CB 44.401 44.401 45.269 -0.868 RESID 150 (L): H 9.306 9.306 8.904 0.402 RESID 151 (V): N 115.211 115.211 115.934 -0.723 RESID 151 (V): C 173.524 173.524 174.941 -1.417 RESID 151 (V): CA 59.299 59.299 60.880 -1.581 RESID 151 (V): CB 33.849 33.849 35.100 -1.251 RESID 151 (V): H 9.293 9.293 8.078 1.215 RESID 152 (N): N 124.526 124.526 121.318 3.208 RESID 152 (N): CA 51.755 51.755 53.318 -1.563 RESID 152 (N): CB 42.628 42.628 43.566 -0.939 RESID 152 (N): H 8.893 8.893 9.282 -0.389 RESID 153 (M): N 118.533 118.533 124.021 -5.488 RESID 153 (M): C 173.987 173.987 174.315 -0.328 RESID 153 (M): CA 54.017 54.017 54.675 -0.658 RESID 153 (M): CB 36.243 36.243 36.410 -0.167 RESID 153 (M): H 8.003 8.003 9.425 -1.422 RESID 154 (S): N 113.225 113.225 121.577 -8.352 RESID 154 (S): C 172.120 172.120 173.855 -1.735 RESID 154 (S): CA 56.550 56.550 58.293 -1.743 RESID 154 (S): CB 64.619 64.619 64.264 0.355 RESID 154 (S): H 9.191 9.191 8.534 0.657 RESID 155 (V): N 119.543 119.543 123.431 -3.888 RESID 155 (V): C 173.973 173.973 173.889 0.084 RESID 155 (V): CA 59.382 59.382 61.804 -2.422 RESID 155 (V): H 9.190 9.190 8.161 1.029 RESID 156 (W): N 124.596 124.596 128.153 -3.557 RESID 156 (W): C 175.237 175.237 173.958 1.279 RESID 156 (W): CA 53.263 53.263 56.189 -2.926 RESID 156 (W): CB 33.228 33.228 33.311 -0.083 RESID 156 (W): H 9.883 9.883 8.243 1.640 RESID 160 (I): N 123.211 123.211 123.056 0.155 RESID 160 (I): C 173.545 173.545 173.432 0.113 RESID 160 (I): CA 60.269 60.269 61.357 -1.088 RESID 160 (I): H 7.948 7.948 8.078 -0.130 RESID 161 (D): N 128.357 128.357 127.511 0.846 RESID 161 (D): CA 52.421 52.421 52.779 -0.358 RESID 161 (D): CB 41.830 41.830 43.057 -1.227 RESID 161 (D): H 8.302 8.302 8.812 -0.510 RESID 162 (T): N 117.472 117.472 114.323 3.149 RESID 162 (T): CA 57.259 57.259 60.968 -3.709 RESID 162 (T): CB 68.167 68.167 71.553 -3.386 RESID 162 (T): H 8.788 8.788 8.231 0.557 RESID 163 (T): N 120.189 120.189 114.904 5.285 RESID 163 (T): CA 60.629 60.629 60.115 0.514 RESID 163 (T): CB 68.278 68.278 71.146 -2.868 RESID 163 (T): H 8.429 8.429 8.303 0.126 RESID 164 (A): N 127.991 127.991 126.055 1.936 RESID 164 (A): C 174.993 174.993 175.944 -0.951 RESID 164 (A): CA 49.190 49.190 50.540 -1.350 RESID 164 (A): CB 18.951 18.951 22.240 -3.289 RESID 164 (A): H 9.428 9.428 8.877 0.551 RESID 165 (N): N 122.214 122.214 121.741 0.473 RESID 165 (N): C 173.047 173.047 173.880 -0.833 RESID 165 (N): CA 51.141 51.141 53.384 -2.243 RESID 165 (N): CB 40.056 40.056 38.950 1.106 RESID 165 (N): H 9.216 9.216 8.727 0.489 RESID 166 (Y): N 116.330 116.330 121.673 -5.343 RESID 166 (Y): C 172.260 172.260 174.041 -1.781 RESID 166 (Y): CA 55.397 55.397 57.376 -1.979 RESID 166 (Y): CB 37.662 37.662 39.228 -1.566 RESID 166 (Y): H 7.816 7.816 8.651 -0.835 RESID 167 (K): N 117.734 117.734 120.165 -2.431 RESID 167 (K): C 174.760 174.760 173.757 1.003 RESID 167 (K): CA 53.751 53.751 54.918 -1.167 RESID 167 (K): CB 34.381 34.381 37.436 -3.055 RESID 167 (K): H 9.100 9.100 8.313 0.787 RESID 168 (L): N 121.623 121.623 114.531 7.092 RESID 168 (L): C 177.877 177.877 177.941 -0.064 RESID 168 (L): CA 52.509 52.509 53.634 -1.125 RESID 168 (L): CB 42.894 42.894 44.673 -1.779 RESID 168 (L): H 8.372 8.372 8.359 0.013 RESID 169 (G): N 119.264 119.264 108.186 11.078 RESID 169 (G): C 175.602 175.602 175.133 0.469 RESID 169 (G): CA 46.257 46.257 45.995 0.262 RESID 169 (G): H 9.603 9.603 8.670 0.933 RESID 170 (G): N 104.659 104.659 107.589 -2.930 RESID 170 (G): C 172.570 172.570 174.521 -1.951 RESID 170 (G): CA 44.040 44.040 44.838 -0.798 RESID 170 (G): H 8.381 8.381 8.161 0.220 RESID 171 (A): N 123.570 123.570 122.947 0.623 RESID 171 (A): C 177.569 177.569 177.192 0.377 RESID 171 (A): CA 49.893 49.893 51.584 -1.691 RESID 171 (A): CB 18.330 18.330 19.910 -1.580 RESID 171 (A): H 7.650 7.650 7.394 0.256 RESID 172 (Q): N 124.057 124.057 119.848 4.209 RESID 172 (Q): C 174.869 174.869 175.031 -0.162 RESID 172 (Q): CA 56.018 56.018 55.176 0.842 RESID 172 (Q): CB 28.173 28.173 28.100 0.073 RESID 172 (Q): H 8.840 8.840 8.516 0.324 RESID 173 (Q): N 124.328 124.328 125.998 -1.670 RESID 173 (Q): C 174.953 174.953 174.546 0.407 RESID 173 (Q): CA 52.155 52.155 55.775 -3.620 RESID 173 (Q): CB 29.415 29.415 28.247 1.168 RESID 173 (Q): H 9.023 9.023 8.136 0.887 RESID 174 (H): N 115.629 115.629 122.725 -7.096 RESID 174 (H): C 173.103 173.103 172.616 0.487 RESID 174 (H): CA 53.446 53.446 55.988 -2.542 RESID 174 (H): CB 29.681 29.681 31.950 -2.269 RESID 174 (H): H 8.227 8.227 8.374 -0.147 RESID 175 (D): N 120.615 120.615 126.378 -5.763 RESID 175 (D): C 175.013 175.013 175.370 -0.357 RESID 175 (D): CA 52.731 52.731 53.122 -0.391 RESID 175 (D): CB 45.111 45.111 43.891 1.220 RESID 175 (D): H 8.964 8.964 8.475 0.489 RESID 176 (S): N 118.175 118.175 120.693 -2.518 RESID 176 (S): C 173.496 173.496 174.510 -1.014 RESID 176 (S): CA 57.697 57.697 58.382 -0.685 RESID 176 (S): CB 62.757 62.757 63.644 -0.887 RESID 176 (S): H 9.137 9.137 8.596 0.541 RESID 177 (V): N 123.737 123.737 127.324 -3.587 RESID 177 (V): C 173.398 173.398 174.059 -0.661 RESID 177 (V): CA 60.277 60.277 61.366 -1.089 RESID 177 (V): CB 32.518 32.518 30.213 2.305 RESID 177 (V): H 8.492 8.492 8.468 0.024 RESID 178 (R): N 127.628 127.628 125.169 2.459 RESID 178 (R): C 175.097 175.097 174.978 0.119 RESID 178 (R): CA 54.017 54.017 55.769 -1.752 RESID 178 (R): CB 29.149 29.149 30.791 -1.642 RESID 178 (R): H 8.513 8.513 8.061 0.452 RESID 182 (W): N 115.616 115.616 116.934 -1.318 RESID 182 (W): C 176.613 176.613 174.644 1.969 RESID 182 (W): CA 55.228 55.228 55.489 -0.261 RESID 182 (W): CB 31.809 31.809 31.124 0.685 RESID 182 (W): H 7.491 7.491 7.718 -0.227 RESID 183 (V): N 121.618 121.618 114.212 7.406 RESID 183 (V): CA 58.628 58.628 59.794 -1.166 RESID 183 (V): CB 32.696 32.696 35.001 -2.305 RESID 183 (V): H 9.372 9.372 8.392 0.980 RESID 185 (M): N 129.032 129.032 121.895 7.137 RESID 185 (M): C 172.186 172.186 174.176 -1.990 RESID 185 (M): CA 53.091 53.091 54.190 -1.099 RESID 185 (M): CB 33.405 33.405 37.453 -4.048 RESID 185 (M): H 9.615 9.615 8.674 0.941 RESID 186 (F): N 124.085 124.085 120.294 3.791 RESID 186 (F): C 174.816 174.816 174.282 0.534 RESID 186 (F): CA 55.131 55.131 55.728 -0.597 RESID 186 (F): CB 40.588 40.588 39.655 0.933 RESID 186 (F): H 7.976 7.976 7.786 0.190 RESID 187 (S): N 116.369 116.369 120.004 -3.635 RESID 187 (S): C 171.305 171.305 172.768 -1.463 RESID 187 (S): CA 57.348 57.348 56.318 1.030 RESID 187 (S): CB 66.127 66.127 66.243 -0.116 RESID 187 (S): H 9.355 9.355 8.799 0.556 RESID 188 (A): N 119.248 119.248 122.591 -3.343 RESID 188 (A): C 175.996 175.996 176.731 -0.735 RESID 188 (A): CA 49.085 49.085 50.810 -1.725 RESID 188 (A): CB 21.079 21.079 20.617 0.462 RESID 188 (A): H 8.300 8.300 8.576 -0.276 RESID 189 (G): N 104.914 104.914 106.748 -1.834 RESID 189 (G): C 170.650 170.650 172.354 -1.704 RESID 189 (G): CA 44.046 44.046 45.230 -1.184 RESID 189 (G): H 9.235 9.235 8.296 0.939 RESID 190 (Y): N 121.149 121.149 128.005 -6.856 RESID 190 (Y): C 173.608 173.608 174.530 -0.922 RESID 190 (Y): CA 55.131 55.131 55.480 -0.349 RESID 190 (Y): CB 42.362 42.362 41.998 0.364 RESID 190 (Y): H 8.865 8.865 8.339 0.526 RESID 191 (R): N 125.697 125.697 127.743 -2.046 RESID 191 (R): CA 53.529 53.529 55.416 -1.887 RESID 191 (R): CB 29.947 29.947 30.253 -0.306 RESID 191 (R): H 7.469 7.469 7.926 -0.457 N HA C CA CB H RESID 3 (E): -7.885 ----- -0.229 -2.385 -2.567 -1.244 RESID 4 (A): -1.103 ----- 0.082 -1.401 -1.630 0.151 RESID 5 (G): 5.807 ----- -1.419 -1.846 ----- 1.456 RESID 6 (E): 1.541 ----- -0.584 -0.137 0.560 0.352 RESID 7 (F): 3.006 ----- 0.594 -1.621 0.368 0.599 RESID 8 (F): -4.783 ----- -2.337 -1.416 -2.731 -0.617 RESID 9 (M): 5.053 ----- -0.389 -2.968 1.150 -0.591 RESID 10 (R): -1.515 ----- 1.384 -1.044 -4.049 -0.544 RESID 11 (A): -2.630 ----- -0.374 -1.384 1.593 0.588 RESID 12 (G): -3.777 ----- -0.759 1.384 ----- 0.037 RESID 13 (S): 0.761 ----- 1.604 -0.162 -1.459 0.726 RESID 14 (A): 1.721 ----- ----- -0.970 -1.302 0.698 RESID 15 (T): 2.012 ----- 0.670 -0.424 1.200 2.158 RESID 16 (V): -1.440 ----- -1.120 -0.848 -1.848 0.538 RESID 17 (R): -0.161 ----- -0.455 -0.740 -0.283 1.133 RESID 19 (T): -2.640 ----- ----- 0.009 -0.937 0.009 RESID 20 (E): 2.725 ----- 0.265 -1.690 -1.218 -0.014 RESID 21 (G): 0.051 ----- 1.323 -1.250 ----- -0.068 RESID 22 (A): 1.246 ----- 1.339 -0.477 -1.473 0.131 RESID 23 (G): -2.747 ----- -0.752 -1.176 ----- -1.348 RESID 24 (G): 1.313 ----- 1.811 -1.176 ----- -0.681 RESID 25 (T): -0.918 ----- 1.733 -1.348 -0.233 0.151 RESID 26 (L): -3.928 ----- 0.573 -0.260 -2.373 -0.011 RESID 27 (G): 1.584 ----- 2.040 0.410 ----- -0.084 RESID 28 (S): 1.162 ----- ----- 0.570 -1.727 0.091 RESID 29 (L): -0.391 ----- -0.310 -2.177 -1.857 -0.374 RESID 30 (G): 2.833 ----- -1.398 -0.328 ----- -0.145 RESID 31 (G): -1.063 ----- -0.589 -1.384 ----- -0.424 RESID 32 (F): 1.089 ----- 1.575 -1.169 -3.164 0.035 RESID 33 (S): 0.648 ----- 0.199 -1.817 -1.174 0.218 RESID 34 (V): 0.475 ----- ----- -2.764 0.811 0.123 RESID 35 (T): -6.749 ----- ----- -0.177 0.263 -0.021 RESID 36 (N): -1.389 ----- ----- -1.348 -1.007 0.366 RESID 37 (N): -1.523 ----- ----- 1.639 5.683 -0.041 RESID 38 (T): 3.162 ----- ----- -0.117 0.040 -0.511 RESID 40 (L): 0.895 ----- ----- -0.244 -3.965 -1.429 RESID 41 (G): 0.450 ----- -0.928 -1.054 ----- 0.270 RESID 42 (L): 2.630 ----- -0.909 -1.957 0.766 0.249 RESID 43 (T): -7.469 ----- 0.119 -1.845 -0.845 -0.497 RESID 44 (F): -9.032 ----- -1.428 -0.786 -0.484 -0.670 RESID 45 (T): -2.554 ----- -2.257 -0.656 -1.671 -1.279 RESID 46 (Y): 3.288 ----- 1.095 -0.645 2.622 0.542 RESID 47 (M): 1.449 ----- -0.770 -4.328 -8.392 -0.636 RESID 48 (A): 3.664 ----- 1.260 -1.281 -1.845 0.083 RESID 49 (T): -4.109 ----- -0.616 -4.891 3.000 -0.125 RESID 50 (D): -9.092 ----- 0.183 0.285 -1.200 0.076 RESID 51 (N): -1.341 ----- -1.018 0.228 3.384 -0.823 RESID 52 (I): 3.093 ----- 1.077 -0.384 -3.601 0.363 RESID 53 (G): 2.766 ----- -0.414 -1.294 ----- 0.034 RESID 54 (V): 0.242 ----- -0.234 -1.139 -2.413 0.751 RESID 55 (E): 1.347 ----- -1.008 -1.356 1.777 0.615 RESID 56 (L): -0.904 ----- -0.438 -2.058 0.912 0.308 RESID 57 (L): -1.055 ----- -0.532 -0.792 -1.027 0.275 RESID 58 (A): -0.601 ----- -2.716 -1.124 -1.760 0.343 RESID 59 (A): -3.116 ----- 0.277 -2.061 -0.473 -1.463 RESID 60 (T): -8.998 ----- -2.070 0.665 -6.078 -0.880 RESID 62 (F): -1.906 ----- -0.470 -0.366 -0.958 -0.027 RESID 63 (R): -7.181 ----- -1.219 -1.819 -0.144 -1.075 RESID 64 (H): -2.238 ----- ----- -3.783 ----- 0.060 RESID 66 (I): -0.479 ----- 1.531 -2.146 -2.934 0.917 RESID 67 (G): 2.099 ----- 0.056 -1.453 ----- 0.580 RESID 68 (T): -8.935 ----- -0.164 -0.617 0.787 -0.620 RESID 69 (R): -4.460 ----- 1.222 -0.063 -1.980 -0.100 RESID 70 (A): -3.196 ----- 0.482 -1.275 -0.967 0.637 RESID 71 (T): -4.118 ----- 0.566 -1.135 -0.718 -0.185 RESID 72 (G): -0.273 ----- 1.992 -1.012 ----- -0.197 RESID 73 (D): -2.203 ----- 1.818 1.933 -0.237 0.527 RESID 74 (I): -1.762 ----- 0.224 -0.664 3.234 1.262 RESID 75 (A): -3.782 ----- ----- -0.216 0.949 0.174 RESID 76 (T): -0.919 ----- 0.030 -2.905 1.581 0.266 RESID 77 (V): -6.568 ----- 2.330 -3.611 0.422 0.318 RESID 78 (H): -4.987 ----- 0.853 -1.912 -1.075 0.030 RESID 79 (H): -6.830 ----- -0.962 -1.238 1.445 -0.693 RESID 80 (L): -4.614 ----- 1.765 -0.896 2.953 0.097 RESID 83 (T): -4.265 ----- -1.331 -1.114 -0.446 -1.004 RESID 84 (L): 0.630 ----- -0.031 -1.811 0.221 0.095 RESID 85 (M): -5.153 ----- 1.674 -2.022 -2.210 0.968 RESID 86 (A): -4.999 ----- 0.650 -1.806 -1.268 0.064 RESID 87 (Q): -7.255 ----- 1.116 -1.482 2.223 0.626 RESID 88 (W): -10.367 ----- 0.771 -0.857 -1.744 -0.338 RESID 89 (Y): 0.995 ----- 2.122 -1.418 ----- 0.659 RESID 90 (F): 2.262 ----- 1.460 1.771 -0.804 0.806 RESID 91 (G): -0.129 ----- 0.172 -0.332 ----- 1.061 RESID 92 (D): -0.386 ----- 1.299 -2.258 -1.710 0.588 RESID 93 (A): -8.311 ----- 2.196 1.733 -3.617 0.780 RESID 94 (S): -2.227 ----- 1.169 0.638 0.791 0.376 RESID 95 (S): 6.112 ----- ----- -0.778 0.252 -0.002 RESID 96 (K): 0.614 ----- ----- -1.985 -2.426 0.970 RESID 97 (F): 1.368 ----- ----- -0.649 -0.408 0.200 RESID 98 (R): -3.923 ----- -1.109 -0.748 -0.975 0.061 RESID 100 (Y): 5.652 ----- -0.389 -2.166 0.090 0.481 RESID 101 (V): -8.500 ----- -2.213 -3.197 1.034 -0.698 RESID 102 (G): -4.505 ----- -1.663 1.453 ----- -0.235 RESID 103 (A): -0.296 ----- -0.074 -2.690 1.101 0.857 RESID 104 (G): -2.804 ----- -0.119 0.174 ----- 0.118 RESID 105 (I): -0.366 ----- -1.758 -3.188 -0.418 0.549 RESID 106 (N): -0.849 ----- -2.839 0.452 1.293 1.237 RESID 107 (Y): -3.647 ----- -2.715 -4.941 2.414 -0.546 RESID 108 (T): -1.021 ----- -0.896 0.427 -2.281 -0.568 RESID 109 (T): 2.446 ----- -1.693 -4.298 ----- -1.124 RESID 112 (D): -2.716 ----- 0.361 -0.740 -5.801 0.825 RESID 113 (N): 0.375 ----- 1.789 -3.796 1.454 -0.028 RESID 114 (G): 3.315 ----- -1.881 -0.437 ----- 0.283 RESID 115 (F): 0.680 ----- 2.846 -1.560 0.885 -0.231 RESID 116 (N): -2.055 ----- 0.810 -2.470 -3.058 0.298 RESID 117 (D): -1.486 ----- 0.182 -1.002 -2.017 -0.173 RESID 118 (H): 1.610 ----- 0.446 -1.134 -3.538 -0.161 RESID 119 (G): 0.882 ----- -0.643 -0.303 ----- 0.095 RESID 120 (K): 0.474 ----- 2.385 -0.493 -1.188 0.637 RESID 121 (E): 2.896 ----- 0.322 -0.693 -1.519 0.496 RESID 122 (A): 0.270 ----- -0.990 0.001 -2.432 -0.089 RESID 123 (G): -3.428 ----- 1.365 -1.887 ----- -0.150 RESID 124 (L): 4.303 ----- 0.933 -1.178 -5.048 -0.787 RESID 125 (S): -6.638 ----- -2.170 -3.866 1.320 -0.241 RESID 126 (D): -1.958 ----- -1.601 -2.336 -1.701 0.877 RESID 127 (L): -0.286 ----- 2.069 -0.210 -3.836 -0.046 RESID 128 (S): 2.283 ----- -2.164 0.685 0.247 1.400 RESID 129 (L): 0.033 ----- 0.088 -1.663 0.114 -0.258 RESID 130 (K): 0.038 ----- 2.227 -0.257 -0.419 -0.957 RESID 131 (D): 4.733 ----- 1.718 -0.738 0.008 0.705 RESID 132 (S): -0.517 ----- -2.199 -2.150 0.533 0.894 RESID 133 (W): -2.991 ----- 1.358 0.243 1.310 -0.042 RESID 134 (G): -4.381 ----- -2.478 0.504 ----- 0.215 RESID 135 (A): -5.044 ----- -1.510 -0.759 0.830 1.188 RESID 136 (A): -8.185 ----- -0.415 -2.555 2.059 0.285 RESID 137 (G): -0.116 ----- -1.246 -0.723 ----- 0.839 RESID 138 (Q): -0.483 ----- ----- -1.799 ----- 0.620 RESID 140 (G): -3.958 ----- -0.525 1.794 ----- -0.689 RESID 141 (V): -5.779 ----- -2.218 -1.243 -1.039 0.398 RESID 142 (D): -3.463 ----- 0.827 -0.320 -1.300 -1.369 RESID 143 (Y): -0.307 ----- -1.570 -2.162 -0.170 0.764 RESID 144 (L): 5.004 ----- -1.350 -0.903 -1.824 -0.241 RESID 145 (I): 0.019 ----- 1.160 -2.623 -2.610 0.031 RESID 146 (N): 3.883 ----- ----- -1.989 -3.458 0.293 RESID 147 (R): -6.788 ----- 0.929 -0.887 -0.654 -0.914 RESID 148 (D): -4.567 ----- -0.313 0.274 0.241 -0.752 RESID 149 (W): -4.653 ----- -0.298 -1.142 1.034 -0.667 RESID 150 (L): 1.735 ----- 0.161 -1.273 -0.868 0.402 RESID 151 (V): -0.723 ----- -1.417 -1.581 -1.251 1.215 RESID 152 (N): 3.208 ----- ----- -1.563 -0.939 -0.389 RESID 153 (M): -5.488 ----- -0.328 -0.658 -0.167 -1.422 RESID 154 (S): -8.352 ----- -1.735 -1.743 0.355 0.657 RESID 155 (V): -3.888 ----- 0.084 -2.422 ----- 1.029 RESID 156 (W): -3.557 ----- 1.279 -2.926 -0.083 1.640 RESID 160 (I): 0.155 ----- 0.113 -1.088 ----- -0.130 RESID 161 (D): 0.846 ----- ----- -0.358 -1.227 -0.510 RESID 162 (T): 3.149 ----- ----- -3.709 -3.386 0.557 RESID 163 (T): 5.285 ----- ----- 0.514 -2.868 0.126 RESID 164 (A): 1.936 ----- -0.951 -1.350 -3.289 0.551 RESID 165 (N): 0.473 ----- -0.833 -2.243 1.106 0.489 RESID 166 (Y): -5.343 ----- -1.781 -1.979 -1.566 -0.835 RESID 167 (K): -2.431 ----- 1.003 -1.167 -3.055 0.787 RESID 168 (L): 7.092 ----- -0.064 -1.125 -1.779 0.013 RESID 169 (G): 11.078 ----- 0.469 0.262 ----- 0.933 RESID 170 (G): -2.930 ----- -1.951 -0.798 ----- 0.220 RESID 171 (A): 0.623 ----- 0.377 -1.691 -1.580 0.256 RESID 172 (Q): 4.209 ----- -0.162 0.842 0.073 0.324 RESID 173 (Q): -1.670 ----- 0.407 -3.620 1.168 0.887 RESID 174 (H): -7.096 ----- 0.487 -2.542 -2.269 -0.147 RESID 175 (D): -5.763 ----- -0.357 -0.391 1.220 0.489 RESID 176 (S): -2.518 ----- -1.014 -0.685 -0.887 0.541 RESID 177 (V): -3.587 ----- -0.661 -1.089 2.305 0.024 RESID 178 (R): 2.459 ----- 0.119 -1.752 -1.642 0.452 RESID 182 (W): -1.318 ----- 1.969 -0.261 0.685 -0.227 RESID 183 (V): 7.406 ----- ----- -1.166 -2.305 0.980 RESID 185 (M): 7.137 ----- -1.990 -1.099 -4.048 0.941 RESID 186 (F): 3.791 ----- 0.534 -0.597 0.933 0.190 RESID 187 (S): -3.635 ----- -1.463 1.030 -0.116 0.556 RESID 188 (A): -3.343 ----- -0.735 -1.725 0.462 -0.276 RESID 189 (G): -1.834 ----- -1.704 -1.184 ----- 0.939 RESID 190 (Y): -6.856 ----- -0.922 -0.349 0.364 0.526 RESID 191 (R): -2.046 ----- ----- -1.887 -0.306 -0.457 DATA CS_STAT_INFO N RMS: 3.989 ppm Count: 173 Average Difference: 1.153 +/- 3.830 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: 1.316 ppm Count: 151 Average Difference: 0.111 +/- 1.315 ppm DATA CS_STAT_INFO CA RMS: 1.717 ppm Count: 173 Average Difference: 1.159 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 2.170 ppm Count: 143 Average Difference: 0.768 +/- 2.036 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 173 Average Difference: -0.124 +/- 0.652 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 115.380 3.834 RESID 2 (H): C 171.081 171.081 173.004 -1.923 RESID 2 (H): CA 52.288 52.288 55.704 -3.416 RESID 2 (H): CB 23.296 23.296 31.245 -7.949 RESID 2 (H): H 8.422 8.422 8.193 0.229 RESID 3 (E): N 113.500 113.500 116.175 -2.675 RESID 3 (E): C 174.619 174.619 174.797 -0.178 RESID 3 (E): CA 53.662 53.662 55.734 -2.072 RESID 3 (E): CB 29.415 29.415 31.663 -2.248 RESID 3 (E): H 6.642 6.642 8.061 -1.419 RESID 4 (A): N 120.680 120.680 123.326 -2.646 RESID 4 (A): C 178.439 178.439 177.560 0.879 RESID 4 (A): CA 52.376 52.376 52.850 -0.474 RESID 4 (A): CB 17.443 17.443 17.087 0.356 RESID 4 (A): H 8.701 8.701 8.708 -0.007 RESID 5 (G): N 112.786 112.786 109.064 3.722 RESID 5 (G): C 173.309 173.309 173.827 -0.518 RESID 5 (G): CA 43.553 43.553 44.981 -1.428 RESID 5 (G): H 9.294 9.294 7.878 1.416 RESID 6 (E): N 121.755 121.755 118.814 2.941 RESID 6 (E): C 173.693 173.693 175.017 -1.324 RESID 6 (E): CA 56.018 56.018 55.881 0.137 RESID 6 (E): CB 31.188 31.188 30.754 0.434 RESID 6 (E): H 7.955 7.955 7.770 0.185 RESID 7 (F): N 124.802 124.802 125.448 -0.646 RESID 7 (F): C 174.039 174.039 174.507 -0.468 RESID 7 (F): CA 54.333 54.333 56.641 -2.308 RESID 7 (F): CB 41.741 41.741 40.871 0.870 RESID 7 (F): H 8.648 8.648 8.594 0.054 RESID 8 (F): N 121.132 121.132 126.339 -5.207 RESID 8 (F): C 171.861 171.861 174.384 -2.523 RESID 8 (F): CA 54.549 54.549 56.477 -1.929 RESID 8 (F): CB 40.677 40.677 44.067 -3.390 RESID 8 (F): H 8.574 8.574 9.380 -0.806 RESID 9 (M): N 120.391 120.391 120.377 0.014 RESID 9 (M): C 174.166 174.166 174.862 -0.696 RESID 9 (M): CA 52.199 52.199 55.724 -3.525 RESID 9 (M): CB 37.307 37.307 34.995 2.312 RESID 9 (M): H 8.541 8.541 9.310 -0.769 RESID 10 (R): N 117.892 117.892 121.569 -3.677 RESID 10 (R): C 175.289 175.289 174.511 0.778 RESID 10 (R): CA 53.446 53.446 54.560 -1.114 RESID 10 (R): CB 31.366 31.366 35.912 -4.546 RESID 10 (R): H 8.357 8.357 8.763 -0.406 RESID 11 (A): N 119.664 119.664 120.003 -0.339 RESID 11 (A): C 176.057 176.057 174.576 1.481 RESID 11 (A): CA 49.632 49.632 51.326 -1.694 RESID 11 (A): CB 21.518 21.518 21.779 -0.261 RESID 11 (A): H 9.154 9.154 8.246 0.908 RESID 12 (G): N 106.262 106.262 106.286 -0.024 RESID 12 (G): C 172.068 172.068 172.847 -0.779 RESID 12 (G): CA 45.149 45.149 44.809 0.340 RESID 12 (G): H 8.655 8.655 8.447 0.208 RESID 13 (S): N 116.893 116.893 120.143 -3.250 RESID 13 (S): C 173.604 173.604 173.104 0.500 RESID 13 (S): CA 56.367 56.367 57.412 -1.045 RESID 13 (S): CB 64.087 64.087 63.808 0.279 RESID 13 (S): H 8.644 8.644 8.331 0.313 RESID 14 (A): N 125.234 125.234 126.435 -1.201 RESID 14 (A): CA 49.627 49.627 50.989 -1.362 RESID 14 (A): CB 18.330 18.330 20.204 -1.875 RESID 14 (A): H 9.120 9.120 8.246 0.874 RESID 15 (T): N 121.303 121.303 121.939 -0.636 RESID 15 (T): C 175.230 175.230 173.999 1.231 RESID 15 (T): CA 60.895 60.895 61.730 -0.835 RESID 15 (T): CB 70.029 70.029 69.970 0.059 RESID 15 (T): H 9.351 9.351 8.695 0.656 RESID 16 (V): N 126.781 126.781 123.066 3.715 RESID 16 (V): C 174.432 174.432 176.011 -1.579 RESID 16 (V): CA 60.806 60.806 61.979 -1.173 RESID 16 (V): CB 30.922 30.922 32.180 -1.258 RESID 16 (V): H 9.110 9.110 8.776 0.334 RESID 17 (R): N 129.806 129.806 127.920 1.886 RESID 17 (R): C 173.440 173.440 175.095 -1.655 RESID 17 (R): CA 51.407 51.407 53.575 -2.168 RESID 17 (R): CB 30.302 30.302 30.851 -0.549 RESID 17 (R): H 9.325 9.325 8.745 0.580 RESID 19 (T): N 114.402 114.402 113.867 0.535 RESID 19 (T): CA 61.022 61.022 62.627 -1.605 RESID 19 (T): CB 69.142 69.142 67.305 1.837 RESID 19 (T): H 8.021 8.021 8.343 -0.322 RESID 20 (E): N 123.598 123.598 123.738 -0.140 RESID 20 (E): C 177.007 177.007 175.267 1.740 RESID 20 (E): CA 55.480 55.480 57.508 -2.028 RESID 20 (E): CB 28.794 28.794 28.804 -0.010 RESID 20 (E): H 8.601 8.601 8.872 -0.271 RESID 21 (G): N 110.237 110.237 109.282 0.955 RESID 21 (G): C 174.077 174.077 173.324 0.753 RESID 21 (G): CA 44.661 44.661 45.134 -0.473 RESID 21 (G): H 8.530 8.530 7.992 0.538 RESID 22 (A): N 123.476 123.476 127.269 -3.793 RESID 22 (A): C 178.158 178.158 176.923 1.235 RESID 22 (A): CA 51.755 51.755 51.605 0.150 RESID 22 (A): CB 17.778 17.778 17.369 0.409 RESID 22 (A): H 8.279 8.279 8.531 -0.252 RESID 23 (G): N 107.265 107.265 109.399 -2.134 RESID 23 (G): C 174.727 174.727 174.545 0.182 RESID 23 (G): CA 44.440 44.440 45.026 -0.586 RESID 23 (G): H 8.452 8.452 7.872 0.580 RESID 24 (G): N 108.306 108.306 110.045 -1.739 RESID 24 (G): C 174.786 174.786 174.468 0.318 RESID 24 (G): CA 44.440 44.440 44.580 -0.140 RESID 24 (G): H 8.221 8.221 7.988 0.233 RESID 25 (T): N 114.381 114.381 111.540 2.841 RESID 25 (T): C 175.170 175.170 176.272 -1.102 RESID 25 (T): CA 61.599 61.599 61.987 -0.388 RESID 25 (T): CB 68.521 68.521 69.413 -0.892 RESID 25 (T): H 8.213 8.213 7.978 0.235 RESID 26 (L): N 123.038 123.038 123.399 -0.361 RESID 26 (L): C 177.918 177.918 177.721 0.197 RESID 26 (L): CA 54.682 54.682 55.757 -1.075 RESID 26 (L): CB 40.145 40.145 41.821 -1.676 RESID 26 (L): H 8.425 8.425 7.678 0.747 RESID 27 (G): N 108.786 108.786 106.033 2.753 RESID 27 (G): C 175.023 175.023 173.470 1.553 RESID 27 (G): CA 44.839 44.839 44.523 0.316 RESID 27 (G): H 8.260 8.260 8.130 0.130 RESID 28 (S): N 116.175 116.175 114.898 1.277 RESID 28 (S): CA 58.140 58.140 57.942 0.198 RESID 28 (S): CB 62.846 62.846 64.397 -1.550 RESID 28 (S): H 8.330 8.330 8.432 -0.102 RESID 29 (L): N 122.260 122.260 123.209 -0.949 RESID 29 (L): C 177.512 177.512 176.182 1.330 RESID 29 (L): CA 54.416 54.416 56.071 -1.655 RESID 29 (L): CB 40.322 40.322 43.465 -3.143 RESID 29 (L): H 8.157 8.157 8.253 -0.096 RESID 30 (G): N 107.575 107.575 109.869 -2.294 RESID 30 (G): C 174.225 174.225 175.207 -0.982 RESID 30 (G): CA 44.528 44.528 45.106 -0.578 RESID 30 (G): H 8.144 8.144 9.630 -1.486 RESID 31 (G): N 107.996 107.996 106.989 1.007 RESID 31 (G): C 173.664 173.664 173.222 0.442 RESID 31 (G): CA 44.218 44.218 44.886 -0.668 RESID 31 (G): H 8.044 8.044 8.293 -0.249 RESID 32 (F): N 119.248 119.248 120.422 -1.174 RESID 32 (F): C 175.495 175.495 173.580 1.915 RESID 32 (F): CA 56.373 56.373 57.072 -0.699 RESID 32 (F): CB 39.258 39.258 41.775 -2.517 RESID 32 (F): H 8.181 8.181 7.906 0.275 RESID 33 (S): N 117.720 117.720 122.076 -4.356 RESID 33 (S): C 173.368 173.368 172.299 1.069 RESID 33 (S): CA 55.746 55.746 57.811 -2.065 RESID 33 (S): CB 64.265 64.265 64.594 -0.329 RESID 33 (S): H 8.771 8.771 8.808 -0.037 RESID 34 (V): N 123.007 123.007 125.393 -2.386 RESID 34 (V): CA 59.426 59.426 60.784 -1.358 RESID 34 (V): CB 32.785 32.785 35.520 -2.735 RESID 34 (V): H 8.525 8.525 8.299 0.226 RESID 35 (T): N 115.459 115.459 119.030 -3.571 RESID 35 (T): CA 61.200 61.200 62.025 -0.825 RESID 35 (T): CB 69.851 69.851 69.373 0.478 RESID 35 (T): H 8.147 8.147 8.251 -0.104 RESID 36 (N): N 118.274 118.274 121.065 -2.791 RESID 36 (N): CA 51.407 51.407 52.773 -1.366 RESID 36 (N): CB 38.105 38.105 39.295 -1.190 RESID 36 (N): H 8.719 8.719 8.460 0.259 RESID 37 (N): N 115.657 115.657 118.400 -2.743 RESID 37 (N): CA 54.865 54.865 53.274 1.591 RESID 37 (N): CB 44.312 44.312 38.618 5.694 RESID 37 (N): H 8.432 8.432 8.550 -0.118 RESID 38 (T): N 122.444 122.444 119.909 2.535 RESID 38 (T): CA 61.288 61.288 62.123 -0.835 RESID 38 (T): CB 69.142 69.142 69.199 -0.057 RESID 38 (T): H 8.095 8.095 8.679 -0.584 RESID 40 (L): N 120.457 120.457 119.853 0.604 RESID 40 (L): CA 54.327 54.327 55.072 -0.745 RESID 40 (L): CB 41.218 41.218 44.986 -3.768 RESID 40 (L): H 6.902 6.902 8.179 -1.277 RESID 41 (G): N 111.223 111.223 111.669 -0.446 RESID 41 (G): C 171.034 171.034 171.986 -0.952 RESID 41 (G): CA 42.843 42.843 44.525 -1.681 RESID 41 (G): H 8.978 8.978 8.526 0.452 RESID 42 (L): N 122.123 122.123 117.090 5.033 RESID 42 (L): C 175.350 175.350 174.994 0.356 RESID 42 (L): CA 52.155 52.155 53.267 -1.112 RESID 42 (L): CB 45.377 45.377 44.625 0.752 RESID 42 (L): H 8.679 8.679 8.153 0.526 RESID 43 (T): N 109.917 109.917 111.230 -1.313 RESID 43 (T): C 173.516 173.516 173.007 0.509 RESID 43 (T): CA 58.057 58.057 60.160 -2.103 RESID 43 (T): CB 70.029 70.029 72.547 -2.518 RESID 43 (T): H 8.792 8.792 8.639 0.153 RESID 44 (F): N 118.699 118.699 121.170 -2.471 RESID 44 (F): C 173.917 173.917 175.634 -1.717 RESID 44 (F): CA 55.480 55.480 56.729 -1.249 RESID 44 (F): CB 40.765 40.765 41.812 -1.047 RESID 44 (F): H 8.566 8.566 8.852 -0.286 RESID 45 (T): N 118.229 118.229 121.699 -3.470 RESID 45 (T): C 170.886 170.886 172.748 -1.862 RESID 45 (T): CA 60.097 60.097 62.916 -2.819 RESID 45 (T): CB 68.433 68.433 69.703 -1.270 RESID 45 (T): H 7.903 7.903 9.231 -1.328 RESID 46 (Y): N 124.450 124.450 128.155 -3.705 RESID 46 (Y): C 174.254 174.254 173.811 0.443 RESID 46 (Y): CA 54.150 54.150 56.337 -2.188 RESID 46 (Y): CB 42.273 42.273 41.746 0.527 RESID 46 (Y): H 8.941 8.941 8.922 0.019 RESID 47 (M): N 123.598 123.598 126.296 -2.698 RESID 47 (M): C 175.082 175.082 175.156 -0.074 RESID 47 (M): CA 50.425 50.425 55.005 -4.580 RESID 47 (M): CB 26.222 26.222 33.895 -7.673 RESID 47 (M): H 7.798 7.798 8.066 -0.268 RESID 48 (A): N 129.975 129.975 126.820 3.155 RESID 48 (A): C 178.568 178.568 177.061 1.507 RESID 48 (A): CA 53.305 53.305 53.825 -0.520 RESID 48 (A): CB 17.712 17.712 19.694 -1.982 RESID 48 (A): H 8.717 8.717 8.683 0.034 RESID 49 (T): N 106.011 106.011 107.014 -1.003 RESID 49 (T): C 171.950 171.950 173.343 -1.393 RESID 49 (T): CA 57.786 57.786 62.131 -4.345 RESID 49 (T): CB 70.535 70.535 68.691 1.844 RESID 49 (T): H 8.072 8.072 7.938 0.134 RESID 50 (D): N 114.062 114.062 121.564 -7.502 RESID 50 (D): C 175.318 175.318 174.994 0.324 RESID 50 (D): CA 54.776 54.776 54.125 0.651 RESID 50 (D): CB 39.790 39.790 41.035 -1.245 RESID 50 (D): H 8.390 8.390 8.061 0.329 RESID 51 (N): N 111.850 111.850 114.506 -2.656 RESID 51 (N): C 171.684 171.684 173.426 -1.742 RESID 51 (N): CA 54.416 54.416 54.089 0.327 RESID 51 (N): CB 40.233 40.233 37.066 3.167 RESID 51 (N): H 7.887 7.887 8.547 -0.660 RESID 52 (I): N 118.929 118.929 112.248 6.681 RESID 52 (I): C 175.495 175.495 175.012 0.483 RESID 52 (I): CA 59.648 59.648 59.288 0.360 RESID 52 (I): CB 37.484 37.484 39.498 -2.014 RESID 52 (I): H 7.707 7.707 7.420 0.287 RESID 53 (G): N 114.998 114.998 114.667 0.331 RESID 53 (G): C 171.536 171.536 172.878 -1.342 RESID 53 (G): CA 42.932 42.932 43.522 -0.590 RESID 53 (G): H 8.678 8.678 8.971 -0.293 RESID 54 (V): N 118.327 118.327 124.684 -6.357 RESID 54 (V): C 173.309 173.309 174.707 -1.398 RESID 54 (V): CA 59.648 59.648 61.213 -1.565 RESID 54 (V): CB 32.873 32.873 33.613 -0.740 RESID 54 (V): H 8.734 8.734 8.591 0.143 RESID 55 (E): N 126.907 126.907 126.863 0.044 RESID 55 (E): C 173.575 173.575 175.144 -1.569 RESID 55 (E): CA 53.269 53.269 53.743 -0.474 RESID 55 (E): CB 34.727 34.727 33.150 1.577 RESID 55 (E): H 9.084 9.084 9.371 -0.287 RESID 56 (L): N 126.739 126.739 123.752 2.987 RESID 56 (L): C 174.786 174.786 176.056 -1.270 RESID 56 (L): CA 51.933 51.933 53.572 -1.639 RESID 56 (L): CB 45.022 45.022 43.618 1.404 RESID 56 (L): H 9.168 9.168 8.928 0.240 RESID 57 (L): N 127.189 127.189 125.786 1.403 RESID 57 (L): C 174.579 174.579 174.593 -0.014 RESID 57 (L): CA 53.091 53.091 54.289 -1.198 RESID 57 (L): CB 43.160 43.160 44.044 -0.884 RESID 57 (L): H 9.174 9.174 8.658 0.516 RESID 58 (A): N 125.061 125.061 127.652 -2.591 RESID 58 (A): C 172.925 172.925 175.101 -2.176 RESID 58 (A): CA 48.924 48.924 50.819 -1.895 RESID 58 (A): CB 21.079 21.079 22.659 -1.580 RESID 58 (A): H 9.435 9.435 8.793 0.642 RESID 59 (A): N 116.911 116.911 122.266 -5.355 RESID 59 (A): C 176.248 176.248 175.803 0.445 RESID 59 (A): CA 50.071 50.071 51.723 -1.652 RESID 59 (A): CB 19.659 19.659 19.959 -0.300 RESID 59 (A): H 6.833 6.833 8.073 -1.240 RESID 60 (T): N 105.771 105.771 115.291 -9.520 RESID 60 (T): C 170.975 170.975 174.082 -3.107 RESID 60 (T): CA 59.515 59.515 60.614 -1.099 RESID 60 (T): CB 63.487 63.487 69.488 -6.001 RESID 60 (T): H 7.718 7.718 8.521 -0.803 RESID 62 (F): N 122.473 122.473 115.859 6.614 RESID 62 (F): C 174.934 174.934 174.491 0.443 RESID 62 (F): CA 56.721 56.721 56.087 0.634 RESID 62 (F): CB 39.613 39.613 40.410 -0.797 RESID 62 (F): H 8.251 8.251 7.432 0.819 RESID 63 (R): N 118.016 118.016 122.807 -4.791 RESID 63 (R): C 174.423 174.423 174.209 0.214 RESID 63 (R): CA 52.648 52.648 55.957 -3.309 RESID 63 (R): CB 31.898 31.898 32.979 -1.081 RESID 63 (R): H 7.378 7.378 8.593 -1.215 RESID 64 (H): N 120.040 120.040 121.126 -1.086 RESID 64 (H): CA 52.953 52.953 55.799 -2.846 RESID 64 (H): H 8.588 8.588 8.731 -0.143 RESID 66 (I): N 122.668 122.668 124.736 -2.068 RESID 66 (I): C 175.141 175.141 174.946 0.195 RESID 66 (I): CA 57.963 57.963 59.122 -1.159 RESID 66 (I): CB 38.637 38.637 39.236 -0.599 RESID 66 (I): H 8.726 8.726 8.075 0.651 RESID 67 (G): N 114.948 114.948 117.292 -2.344 RESID 67 (G): C 172.570 172.570 173.323 -0.753 RESID 67 (G): CA 44.129 44.129 44.425 -0.296 RESID 67 (G): H 8.780 8.780 8.341 0.439 RESID 68 (T): N 106.079 106.079 115.765 -9.686 RESID 68 (T): C 175.574 175.574 173.019 2.555 RESID 68 (T): CA 58.672 58.672 61.654 -2.982 RESID 68 (T): CB 71.270 71.270 70.680 0.590 RESID 68 (T): H 7.431 7.431 7.962 -0.531 RESID 69 (R): N 122.303 122.303 121.637 0.666 RESID 69 (R): C 178.298 178.298 176.781 1.517 RESID 69 (R): CA 58.229 58.229 57.109 1.120 RESID 69 (R): CB 28.173 28.173 30.026 -1.853 RESID 69 (R): H 8.783 8.783 8.807 -0.024 RESID 70 (A): N 117.681 117.681 125.447 -7.766 RESID 70 (A): C 179.281 179.281 178.299 0.982 RESID 70 (A): CA 53.269 53.269 54.520 -1.251 RESID 70 (A): CB 17.975 17.975 18.256 -0.281 RESID 70 (A): H 8.262 8.262 8.658 -0.396 RESID 71 (T): N 105.486 105.486 110.455 -4.969 RESID 71 (T): C 176.136 176.136 175.781 0.355 RESID 71 (T): CA 60.895 60.895 62.556 -1.661 RESID 71 (T): CB 70.383 70.383 69.029 1.354 RESID 71 (T): H 7.473 7.473 7.637 -0.164 RESID 72 (G): N 111.099 111.099 110.006 1.093 RESID 72 (G): C 175.052 175.052 174.426 0.626 RESID 72 (G): CA 44.046 44.046 45.255 -1.209 RESID 72 (G): H 8.194 8.194 7.869 0.325 RESID 73 (D): N 121.919 121.919 119.724 2.195 RESID 73 (D): C 177.889 177.889 176.173 1.716 RESID 73 (D): CA 55.042 55.042 56.529 -1.487 RESID 73 (D): CB 39.524 39.524 40.536 -1.012 RESID 73 (D): H 8.668 8.668 7.985 0.683 RESID 74 (I): N 117.113 117.113 119.122 -2.009 RESID 74 (I): C 175.013 175.013 174.399 0.614 RESID 74 (I): CA 59.914 59.914 61.962 -2.048 RESID 74 (I): CB 41.297 41.297 36.599 4.698 RESID 74 (I): H 9.327 9.327 8.209 1.118 RESID 75 (A): N 121.329 121.329 129.484 -8.155 RESID 75 (A): CA 50.425 50.425 50.896 -0.471 RESID 75 (A): CB 21.523 21.523 21.547 -0.023 RESID 75 (A): H 8.086 8.086 8.023 0.063 RESID 76 (T): N 116.168 116.168 115.477 0.691 RESID 76 (T): C 173.043 173.043 173.322 -0.279 RESID 76 (T): CA 60.540 60.540 62.949 -2.409 RESID 76 (T): CB 69.674 69.674 69.019 0.655 RESID 76 (T): H 8.539 8.539 8.093 0.446 RESID 77 (V): N 117.996 117.996 126.540 -8.544 RESID 77 (V): C 174.964 174.964 173.620 1.344 RESID 77 (V): CA 57.348 57.348 60.618 -3.270 RESID 77 (V): CB 34.026 34.026 34.172 -0.146 RESID 77 (V): H 8.578 8.578 8.287 0.291 RESID 78 (H): N 116.541 116.541 126.462 -9.921 RESID 78 (H): C 173.634 173.634 172.665 0.969 RESID 78 (H): CA 52.825 52.825 56.132 -3.307 RESID 78 (H): CB 29.947 29.947 32.436 -2.489 RESID 78 (H): H 7.822 7.822 8.529 -0.707 RESID 79 (H): N 113.176 113.176 119.446 -6.270 RESID 79 (H): C 173.841 173.841 172.858 0.983 RESID 79 (H): CA 54.416 54.416 54.299 0.117 RESID 79 (H): CB 34.026 34.026 33.032 0.994 RESID 79 (H): H 7.912 7.912 8.028 -0.116 RESID 80 (L): N 118.153 118.153 120.865 -2.712 RESID 80 (L): C 177.821 177.821 175.866 1.955 RESID 80 (L): CA 50.159 50.159 52.775 -2.616 RESID 80 (L): CB 46.263 46.263 43.288 2.975 RESID 80 (L): H 8.205 8.205 8.738 -0.533 RESID 83 (T): N 115.326 115.326 114.040 1.286 RESID 83 (T): C 171.362 171.362 173.209 -1.847 RESID 83 (T): CA 60.540 60.540 59.493 1.047 RESID 83 (T): CB 72.068 72.068 72.284 -0.216 RESID 83 (T): H 7.688 7.688 8.328 -0.640 RESID 84 (L): N 129.848 129.848 124.323 5.525 RESID 84 (L): C 174.373 174.373 174.842 -0.469 RESID 84 (L): CA 52.421 52.421 54.155 -1.734 RESID 84 (L): CB 44.756 44.756 44.059 0.697 RESID 84 (L): H 9.013 9.013 8.457 0.556 RESID 85 (M): N 121.374 121.374 124.358 -2.984 RESID 85 (M): C 175.407 175.407 173.624 1.783 RESID 85 (M): CA 52.421 52.421 54.130 -1.708 RESID 85 (M): CB 34.558 34.558 35.613 -1.055 RESID 85 (M): H 9.823 9.823 8.919 0.904 RESID 86 (A): N 123.689 123.689 128.192 -4.503 RESID 86 (A): C 176.205 176.205 175.805 0.400 RESID 86 (A): CA 49.805 49.805 50.016 -0.211 RESID 86 (A): CB 18.951 18.951 21.918 -2.967 RESID 86 (A): H 9.080 9.080 9.021 0.059 RESID 87 (Q): N 116.548 116.548 119.978 -3.430 RESID 87 (Q): C 175.495 175.495 174.133 1.362 RESID 87 (Q): CA 53.358 53.358 54.224 -0.866 RESID 87 (Q): CB 34.292 34.292 33.260 1.032 RESID 87 (Q): H 9.061 9.061 9.048 0.013 RESID 88 (W): N 119.609 119.609 124.470 -4.861 RESID 88 (W): C 174.727 174.727 173.869 0.858 RESID 88 (W): CA 54.954 54.954 56.033 -1.079 RESID 88 (W): CB 30.479 30.479 32.876 -2.397 RESID 88 (W): H 8.893 8.893 8.918 -0.025 RESID 89 (Y): N 124.849 124.849 125.191 -0.342 RESID 89 (Y): C 176.382 176.382 174.487 1.895 RESID 89 (Y): CA 55.042 55.042 56.102 -1.060 RESID 89 (Y): H 8.815 8.815 7.657 1.158 RESID 90 (F): N 122.137 122.137 122.477 -0.340 RESID 90 (F): C 176.304 176.304 175.476 0.828 RESID 90 (F): CA 57.821 57.821 60.680 -2.859 RESID 90 (F): CB 38.460 38.460 39.677 -1.217 RESID 90 (F): H 9.171 9.171 8.810 0.361 RESID 91 (G): N 108.961 108.961 103.403 5.558 RESID 91 (G): C 172.748 172.748 173.077 -0.329 RESID 91 (G): CA 44.331 44.331 44.173 0.158 RESID 91 (G): H 9.342 9.342 7.543 1.799 RESID 92 (D): N 119.869 119.869 120.392 -0.523 RESID 92 (D): C 175.968 175.968 175.074 0.894 RESID 92 (D): CA 51.622 51.622 53.255 -1.633 RESID 92 (D): CB 41.563 41.563 39.764 1.799 RESID 92 (D): H 8.612 8.612 8.383 0.229 RESID 93 (A): N 117.665 117.665 124.348 -6.683 RESID 93 (A): C 178.748 178.748 177.362 1.386 RESID 93 (A): CA 53.180 53.180 51.449 1.731 RESID 93 (A): CB 16.911 16.911 20.504 -3.593 RESID 93 (A): H 8.673 8.673 7.371 1.302 RESID 94 (S): N 115.062 115.062 113.836 1.226 RESID 94 (S): C 175.348 175.348 173.953 1.395 RESID 94 (S): CA 58.185 58.185 60.004 -1.819 RESID 94 (S): CB 62.757 62.757 62.714 0.043 RESID 94 (S): H 8.902 8.902 8.546 0.356 RESID 95 (S): N 120.754 120.754 115.770 4.984 RESID 95 (S): CA 58.451 58.451 59.681 -1.230 RESID 95 (S): CB 62.580 62.580 62.562 0.018 RESID 95 (S): H 7.922 7.922 8.467 -0.545 RESID 96 (K): N 120.924 120.924 116.298 4.626 RESID 96 (K): CA 54.599 54.599 57.401 -2.802 RESID 96 (K): CB 31.366 31.366 34.265 -2.899 RESID 96 (K): H 8.555 8.555 8.542 0.013 RESID 97 (F): N 117.773 117.773 115.535 2.238 RESID 97 (F): CA 54.688 54.688 56.047 -1.359 RESID 97 (F): CB 40.322 40.322 40.634 -0.312 RESID 97 (F): H 7.596 7.596 7.359 0.237 RESID 98 (R): N 120.982 120.982 118.293 2.689 RESID 98 (R): C 173.047 173.047 173.402 -0.355 RESID 98 (R): CA 52.471 52.471 53.771 -1.300 RESID 98 (R): CB 31.632 31.632 31.628 0.004 RESID 98 (R): H 8.823 8.823 8.954 -0.131 RESID 100 (Y): N 117.775 117.775 117.110 0.665 RESID 100 (Y): C 173.047 173.047 174.318 -1.271 RESID 100 (Y): CA 54.954 54.954 57.885 -2.931 RESID 100 (Y): CB 39.524 39.524 41.545 -2.021 RESID 100 (Y): H 8.885 8.885 8.592 0.293 RESID 101 (V): N 111.744 111.744 126.877 -15.133 RESID 101 (V): C 173.457 173.457 175.892 -2.435 RESID 101 (V): CA 57.105 57.105 62.835 -5.730 RESID 101 (V): CB 34.381 34.381 31.184 3.196 RESID 101 (V): H 8.365 8.365 8.455 -0.090 RESID 102 (G): N 108.300 108.300 115.807 -7.507 RESID 102 (G): C 171.241 171.241 172.674 -1.433 RESID 102 (G): CA 44.972 44.972 43.754 1.218 RESID 102 (G): H 8.271 8.271 8.471 -0.200 RESID 103 (A): N 120.836 120.836 123.954 -3.118 RESID 103 (A): C 175.614 175.614 175.314 0.300 RESID 103 (A): CA 49.833 49.833 52.436 -2.603 RESID 103 (A): CB 21.718 21.718 20.927 0.791 RESID 103 (A): H 9.048 9.048 8.381 0.667 RESID 104 (G): N 107.477 107.477 110.108 -2.631 RESID 104 (G): C 171.832 171.832 171.699 0.133 RESID 104 (G): CA 46.479 46.479 45.697 0.782 RESID 104 (G): H 8.661 8.661 8.905 -0.244 RESID 105 (I): N 118.575 118.575 115.524 3.051 RESID 105 (I): C 172.275 172.275 173.078 -0.803 RESID 105 (I): CA 57.348 57.348 58.836 -1.488 RESID 105 (I): CB 41.652 41.652 41.597 0.055 RESID 105 (I): H 9.020 9.020 8.572 0.448 RESID 106 (N): N 123.879 123.879 123.404 0.475 RESID 106 (N): C 171.418 171.418 173.789 -2.371 RESID 106 (N): CA 51.584 51.584 51.060 0.524 RESID 106 (N): CB 40.854 40.854 40.171 0.683 RESID 106 (N): H 9.659 9.659 8.253 1.406 RESID 107 (Y): N 125.744 125.744 123.516 2.228 RESID 107 (Y): C 173.073 173.073 175.506 -2.433 RESID 107 (Y): CA 54.504 54.504 55.563 -1.059 RESID 107 (Y): CB 40.854 40.854 37.451 3.403 RESID 107 (Y): H 8.273 8.273 7.973 0.300 RESID 108 (T): N 119.337 119.337 116.922 2.415 RESID 108 (T): C 172.457 172.457 173.284 -0.827 RESID 108 (T): CA 60.452 60.452 61.250 -0.798 RESID 108 (T): CB 69.319 69.319 70.815 -1.496 RESID 108 (T): H 8.446 8.446 8.931 -0.485 RESID 109 (T): N 118.655 118.655 119.969 -1.314 RESID 109 (T): C 171.625 171.625 172.796 -1.171 RESID 109 (T): CA 56.810 56.810 62.184 -5.374 RESID 109 (T): H 7.548 7.548 8.484 -0.936 RESID 112 (D): N 116.796 116.796 121.922 -5.126 RESID 112 (D): C 175.490 175.490 176.419 -0.929 RESID 112 (D): CA 53.884 53.884 54.511 -0.627 RESID 112 (D): CB 37.662 37.662 41.633 -3.970 RESID 112 (D): H 8.995 8.995 8.276 0.719 RESID 113 (N): N 117.801 117.801 120.375 -2.574 RESID 113 (N): C 175.702 175.702 175.812 -0.110 RESID 113 (N): CA 50.736 50.736 53.771 -3.035 RESID 113 (N): CB 39.348 39.348 38.866 0.482 RESID 113 (N): H 8.410 8.410 8.596 -0.186 RESID 114 (G): N 107.744 107.744 107.227 0.517 RESID 114 (G): C 171.979 171.979 174.101 -2.122 RESID 114 (G): CA 44.794 44.794 45.030 -0.236 RESID 114 (G): H 8.557 8.557 7.870 0.687 RESID 115 (F): N 119.554 119.554 118.563 0.991 RESID 115 (F): C 176.192 176.192 174.772 1.420 RESID 115 (F): CA 57.490 57.490 55.436 2.054 RESID 115 (F): CB 39.081 39.081 40.516 -1.435 RESID 115 (F): H 8.607 8.607 8.211 0.396 RESID 116 (N): N 120.356 120.356 117.722 2.634 RESID 116 (N): C 175.407 175.407 175.487 -0.080 RESID 116 (N): CA 50.071 50.071 53.109 -3.038 RESID 116 (N): CB 37.041 37.041 39.406 -2.365 RESID 116 (N): H 8.240 8.240 8.547 -0.307 RESID 117 (D): N 117.610 117.610 120.361 -2.751 RESID 117 (D): C 178.298 178.298 178.351 -0.053 RESID 117 (D): CA 57.348 57.348 58.086 -0.738 RESID 117 (D): CB 38.548 38.548 40.509 -1.961 RESID 117 (D): H 8.460 8.460 8.707 -0.247 RESID 118 (H): N 118.493 118.493 117.222 1.271 RESID 118 (H): C 177.821 177.821 177.274 0.547 RESID 118 (H): CA 56.766 56.766 59.102 -2.336 RESID 118 (H): CB 26.727 26.727 29.626 -2.899 RESID 118 (H): H 8.185 8.185 8.335 -0.150 RESID 119 (G): N 107.937 107.937 106.927 1.010 RESID 119 (G): C 175.082 175.082 176.007 -0.925 RESID 119 (G): CA 46.612 46.612 46.813 -0.201 RESID 119 (G): H 8.788 8.788 8.392 0.396 RESID 120 (K): N 122.898 122.898 121.953 0.945 RESID 120 (K): C 181.612 181.612 179.367 2.245 RESID 120 (K): CA 58.717 58.717 59.586 -0.869 RESID 120 (K): CB 30.656 30.656 32.510 -1.854 RESID 120 (K): H 8.890 8.890 8.609 0.281 RESID 121 (E): N 120.995 120.995 118.428 2.567 RESID 121 (E): C 177.327 177.327 177.312 0.015 RESID 121 (E): CA 57.653 57.653 58.179 -0.526 RESID 121 (E): CB 27.730 27.730 29.288 -1.558 RESID 121 (E): H 8.234 8.234 7.846 0.388 RESID 122 (A): N 119.811 119.811 119.019 0.792 RESID 122 (A): C 176.500 176.500 177.609 -1.109 RESID 122 (A): CA 51.042 51.042 51.926 -0.884 RESID 122 (A): CB 16.710 16.710 19.305 -2.595 RESID 122 (A): H 7.259 7.259 7.484 -0.225 RESID 123 (G): N 103.863 103.863 104.527 -0.664 RESID 123 (G): C 175.082 175.082 173.377 1.705 RESID 123 (G): CA 44.264 44.264 44.701 -0.437 RESID 123 (G): H 7.745 7.745 7.685 0.060 RESID 124 (L): N 123.722 123.722 119.272 4.450 RESID 124 (L): C 176.293 176.293 175.631 0.662 RESID 124 (L): CA 53.269 53.269 54.030 -0.761 RESID 124 (L): CB 38.016 38.016 42.442 -4.426 RESID 124 (L): H 7.461 7.461 7.619 -0.158 RESID 125 (S): N 114.112 114.112 114.322 -0.210 RESID 125 (S): C 173.250 173.250 173.434 -0.184 RESID 125 (S): CA 57.259 57.259 57.540 -0.281 RESID 125 (S): CB 65.684 65.684 64.379 1.305 RESID 125 (S): H 8.809 8.809 8.647 0.162 RESID 126 (D): N 117.817 117.817 120.544 -2.727 RESID 126 (D): C 174.107 174.107 174.182 -0.075 RESID 126 (D): CA 54.593 54.593 55.363 -0.770 RESID 126 (D): CB 38.726 38.726 40.657 -1.931 RESID 126 (D): H 9.035 9.035 8.272 0.763 RESID 127 (L): N 120.160 120.160 124.988 -4.828 RESID 127 (L): C 176.726 176.726 174.409 2.317 RESID 127 (L): CA 54.371 54.371 53.526 0.845 RESID 127 (L): CB 40.322 40.322 45.364 -5.042 RESID 127 (L): H 8.109 8.109 8.073 0.036 RESID 128 (S): N 120.909 120.909 110.596 10.313 RESID 128 (S): C 172.038 172.038 172.365 -0.327 RESID 128 (S): CA 57.120 57.120 57.762 -0.642 RESID 128 (S): CB 64.353 64.353 64.294 0.058 RESID 128 (S): H 9.499 9.499 8.280 1.219 RESID 129 (L): N 122.260 122.260 118.191 4.069 RESID 129 (L): C 176.411 176.411 175.619 0.792 RESID 129 (L): CA 53.839 53.839 53.522 0.317 RESID 129 (L): CB 42.539 42.539 43.451 -0.912 RESID 129 (L): H 8.182 8.182 8.360 -0.178 RESID 130 (K): N 122.490 122.490 121.676 0.814 RESID 130 (K): C 176.754 176.754 176.437 0.317 RESID 130 (K): CA 55.042 55.042 56.150 -1.108 RESID 130 (K): CB 32.518 32.518 33.536 -1.018 RESID 130 (K): H 7.536 7.536 8.270 -0.734 RESID 131 (D): N 123.217 123.217 120.315 2.902 RESID 131 (D): C 175.998 175.998 175.732 0.266 RESID 131 (D): CA 54.460 54.460 54.758 -0.298 RESID 131 (D): CB 40.233 40.233 41.277 -1.044 RESID 131 (D): H 8.782 8.782 8.419 0.363 RESID 132 (S): N 115.445 115.445 116.298 -0.853 RESID 132 (S): C 171.920 171.920 173.631 -1.711 RESID 132 (S): CA 55.790 55.790 57.602 -1.812 RESID 132 (S): CB 64.087 64.087 63.985 0.102 RESID 132 (S): H 9.016 9.016 8.588 0.428 RESID 133 (W): N 124.389 124.389 126.345 -1.956 RESID 133 (W): C 178.243 178.243 174.762 3.481 RESID 133 (W): CA 55.309 55.309 54.125 1.184 RESID 133 (W): CB 31.401 31.401 30.017 1.384 RESID 133 (W): H 7.896 7.896 8.040 -0.144 RESID 134 (G): N 107.658 107.658 109.238 -1.580 RESID 134 (G): C 171.123 171.123 172.830 -1.707 RESID 134 (G): CA 44.750 44.750 44.179 0.571 RESID 134 (G): H 8.896 8.896 8.682 0.214 RESID 135 (A): N 122.244 122.244 124.013 -1.769 RESID 135 (A): C 174.875 174.875 175.507 -0.632 RESID 135 (A): CA 51.141 51.141 52.348 -1.207 RESID 135 (A): CB 19.306 19.306 19.870 -0.564 RESID 135 (A): H 8.946 8.946 8.243 0.703 RESID 136 (A): N 118.579 118.579 125.069 -6.490 RESID 136 (A): C 175.434 175.434 175.113 0.321 RESID 136 (A): CA 49.494 49.494 52.098 -2.604 RESID 136 (A): CB 23.207 23.207 20.992 2.215 RESID 136 (A): H 8.111 8.111 8.570 -0.459 RESID 137 (G): N 105.005 105.005 104.539 0.466 RESID 137 (G): C 171.300 171.300 172.331 -1.031 RESID 137 (G): CA 43.182 43.182 44.271 -1.089 RESID 137 (G): H 8.933 8.933 8.343 0.590 RESID 138 (Q): N 115.695 115.695 117.241 -1.546 RESID 138 (Q): CA 53.263 53.263 54.806 -1.543 RESID 138 (Q): H 8.559 8.559 7.992 0.567 RESID 140 (G): N 110.307 110.307 116.055 -5.748 RESID 140 (G): C 171.329 171.329 172.276 -0.947 RESID 140 (G): CA 44.617 44.617 43.586 1.031 RESID 140 (G): H 7.936 7.936 8.855 -0.919 RESID 141 (V): N 112.233 112.233 117.310 -5.077 RESID 141 (V): C 171.979 171.979 173.554 -1.575 RESID 141 (V): CA 59.914 59.914 60.195 -0.281 RESID 141 (V): CB 33.937 33.937 34.949 -1.012 RESID 141 (V): H 8.646 8.646 8.345 0.301 RESID 142 (D): N 122.520 122.520 128.409 -5.889 RESID 142 (D): C 175.259 175.259 174.251 1.008 RESID 142 (D): CA 51.711 51.711 51.848 -0.137 RESID 142 (D): CB 43.780 43.780 44.394 -0.614 RESID 142 (D): H 7.402 7.402 8.817 -1.415 RESID 143 (Y): N 122.331 122.331 124.142 -1.811 RESID 143 (Y): C 173.870 173.870 174.499 -0.629 RESID 143 (Y): CA 54.948 54.948 57.230 -2.282 RESID 143 (Y): CB 40.765 40.765 43.158 -2.393 RESID 143 (Y): H 9.396 9.396 8.993 0.403 RESID 144 (L): N 130.341 130.341 126.987 3.354 RESID 144 (L): C 174.786 174.786 175.984 -1.198 RESID 144 (L): CA 55.524 55.524 56.804 -1.280 RESID 144 (L): CB 40.677 40.677 42.773 -2.096 RESID 144 (L): H 8.313 8.313 8.449 -0.136 RESID 145 (I): N 124.602 124.602 126.415 -1.813 RESID 145 (I): C 177.593 177.593 176.490 1.103 RESID 145 (I): CA 60.097 60.097 62.466 -2.369 RESID 145 (I): CB 36.864 36.864 38.927 -2.063 RESID 145 (I): H 8.809 8.809 8.506 0.303 RESID 146 (N): N 118.348 118.348 115.061 3.287 RESID 146 (N): CA 51.318 51.318 52.414 -1.096 RESID 146 (N): CB 36.952 36.952 39.395 -2.443 RESID 146 (N): H 8.362 8.362 7.825 0.537 RESID 147 (R): N 113.940 113.940 117.075 -3.135 RESID 147 (R): C 176.470 176.470 176.022 0.448 RESID 147 (R): CA 58.584 58.584 59.291 -0.707 RESID 147 (R): CB 28.705 28.705 27.938 0.767 RESID 147 (R): H 8.072 8.072 8.448 -0.376 RESID 148 (D): N 112.938 112.938 118.037 -5.099 RESID 148 (D): C 174.373 174.373 175.551 -1.178 RESID 148 (D): CA 54.327 54.327 56.107 -1.780 RESID 148 (D): CB 42.628 42.628 41.972 0.656 RESID 148 (D): H 7.668 7.668 8.168 -0.500 RESID 149 (W): N 116.148 116.148 114.971 1.177 RESID 149 (W): C 175.574 175.574 174.551 1.023 RESID 149 (W): CA 55.486 55.486 54.791 0.695 RESID 149 (W): CB 31.720 31.720 31.307 0.413 RESID 149 (W): H 7.788 7.788 7.144 0.644 RESID 150 (L): N 118.106 118.106 119.637 -1.531 RESID 150 (L): C 175.141 175.141 175.059 0.082 RESID 150 (L): CA 52.155 52.155 53.868 -1.713 RESID 150 (L): CB 44.401 44.401 45.173 -0.772 RESID 150 (L): H 9.306 9.306 9.166 0.140 RESID 151 (V): N 115.211 115.211 120.442 -5.231 RESID 151 (V): C 173.524 173.524 173.814 -0.290 RESID 151 (V): CA 59.299 59.299 59.716 -0.417 RESID 151 (V): CB 33.849 33.849 33.882 -0.033 RESID 151 (V): H 9.293 9.293 8.799 0.494 RESID 152 (N): N 124.526 124.526 127.054 -2.528 RESID 152 (N): CA 51.755 51.755 51.760 -0.005 RESID 152 (N): CB 42.628 42.628 41.199 1.429 RESID 152 (N): H 8.893 8.893 8.744 0.149 RESID 153 (M): N 118.533 118.533 120.964 -2.431 RESID 153 (M): C 173.987 173.987 173.793 0.194 RESID 153 (M): CA 54.017 54.017 56.382 -2.365 RESID 153 (M): CB 36.243 36.243 36.644 -0.401 RESID 153 (M): H 8.003 8.003 8.980 -0.977 RESID 154 (S): N 113.225 113.225 111.861 1.364 RESID 154 (S): C 172.120 172.120 170.863 1.257 RESID 154 (S): CA 56.550 56.550 57.793 -1.243 RESID 154 (S): CB 64.619 64.619 65.346 -0.727 RESID 154 (S): H 9.191 9.191 7.831 1.360 RESID 155 (V): N 119.543 119.543 120.633 -1.090 RESID 155 (V): C 173.973 173.973 173.651 0.322 RESID 155 (V): CA 59.382 59.382 60.716 -1.334 RESID 155 (V): H 9.190 9.190 7.679 1.511 RESID 156 (W): N 124.596 124.596 126.769 -2.173 RESID 156 (W): C 175.237 175.237 174.472 0.765 RESID 156 (W): CA 53.263 53.263 55.832 -2.569 RESID 156 (W): CB 33.228 33.228 32.011 1.217 RESID 156 (W): H 9.883 9.883 8.098 1.785 RESID 160 (I): N 123.211 123.211 118.414 4.797 RESID 160 (I): C 173.545 173.545 174.838 -1.293 RESID 160 (I): CA 60.269 60.269 61.824 -1.555 RESID 160 (I): H 7.948 7.948 8.137 -0.189 RESID 161 (D): N 128.357 128.357 125.964 2.393 RESID 161 (D): CA 52.421 52.421 53.910 -1.489 RESID 161 (D): CB 41.830 41.830 41.608 0.222 RESID 161 (D): H 8.302 8.302 8.294 0.008 RESID 162 (T): N 117.472 117.472 119.397 -1.925 RESID 162 (T): CA 57.259 57.259 61.678 -4.419 RESID 162 (T): CB 68.167 68.167 71.362 -3.195 RESID 162 (T): H 8.788 8.788 8.248 0.540 RESID 163 (T): N 120.189 120.189 120.676 -0.487 RESID 163 (T): CA 60.629 60.629 61.090 -0.461 RESID 163 (T): CB 68.278 68.278 69.753 -1.475 RESID 163 (T): H 8.429 8.429 8.716 -0.287 RESID 164 (A): N 127.991 127.991 127.314 0.677 RESID 164 (A): C 174.993 174.993 175.246 -0.253 RESID 164 (A): CA 49.190 49.190 50.994 -1.804 RESID 164 (A): CB 18.951 18.951 21.980 -3.029 RESID 164 (A): H 9.428 9.428 8.622 0.806 RESID 165 (N): N 122.214 122.214 122.946 -0.732 RESID 165 (N): C 173.047 173.047 173.556 -0.509 RESID 165 (N): CA 51.141 51.141 52.200 -1.059 RESID 165 (N): CB 40.056 40.056 41.132 -1.076 RESID 165 (N): H 9.216 9.216 8.540 0.676 RESID 166 (Y): N 116.330 116.330 117.503 -1.173 RESID 166 (Y): C 172.260 172.260 174.170 -1.910 RESID 166 (Y): CA 55.397 55.397 56.142 -0.745 RESID 166 (Y): CB 37.662 37.662 40.712 -3.050 RESID 166 (Y): H 7.816 7.816 8.187 -0.371 RESID 167 (K): N 117.734 117.734 125.094 -7.360 RESID 167 (K): C 174.760 174.760 174.547 0.213 RESID 167 (K): CA 53.751 53.751 55.257 -1.506 RESID 167 (K): CB 34.381 34.381 34.283 0.097 RESID 167 (K): H 9.100 9.100 8.977 0.123 RESID 168 (L): N 121.623 121.623 127.519 -5.896 RESID 168 (L): C 177.877 177.877 176.780 1.097 RESID 168 (L): CA 52.509 52.509 54.440 -1.931 RESID 168 (L): CB 42.894 42.894 43.166 -0.272 RESID 168 (L): H 8.372 8.372 8.715 -0.343 RESID 169 (G): N 119.264 119.264 112.705 6.559 RESID 169 (G): C 175.602 175.602 174.547 1.055 RESID 169 (G): CA 46.257 46.257 44.911 1.346 RESID 169 (G): H 9.603 9.603 8.550 1.053 RESID 170 (G): N 104.659 104.659 106.555 -1.896 RESID 170 (G): C 172.570 172.570 173.436 -0.866 RESID 170 (G): CA 44.040 44.040 45.228 -1.188 RESID 170 (G): H 8.381 8.381 8.351 0.030 RESID 171 (A): N 123.570 123.570 122.514 1.056 RESID 171 (A): C 177.569 177.569 176.380 1.189 RESID 171 (A): CA 49.893 49.893 50.632 -0.739 RESID 171 (A): CB 18.330 18.330 20.203 -1.873 RESID 171 (A): H 7.650 7.650 7.857 -0.207 RESID 172 (Q): N 124.057 124.057 123.090 0.967 RESID 172 (Q): C 174.869 174.869 175.700 -0.831 RESID 172 (Q): CA 56.018 56.018 55.467 0.552 RESID 172 (Q): CB 28.173 28.173 27.825 0.348 RESID 172 (Q): H 8.840 8.840 8.676 0.164 RESID 173 (Q): N 124.328 124.328 124.986 -0.658 RESID 173 (Q): C 174.953 174.953 174.345 0.608 RESID 173 (Q): CA 52.155 52.155 55.292 -3.137 RESID 173 (Q): CB 29.415 29.415 30.456 -1.042 RESID 173 (Q): H 9.023 9.023 8.065 0.958 RESID 174 (H): N 115.629 115.629 113.958 1.671 RESID 174 (H): C 173.103 173.103 172.780 0.323 RESID 174 (H): CA 53.446 53.446 55.050 -1.604 RESID 174 (H): CB 29.681 29.681 31.050 -1.369 RESID 174 (H): H 8.227 8.227 7.982 0.245 RESID 175 (D): N 120.615 120.615 123.960 -3.345 RESID 175 (D): C 175.013 175.013 174.998 0.015 RESID 175 (D): CA 52.731 52.731 53.767 -1.036 RESID 175 (D): CB 45.111 45.111 44.389 0.722 RESID 175 (D): H 8.964 8.964 8.739 0.226 RESID 176 (S): N 118.175 118.175 117.740 0.435 RESID 176 (S): C 173.496 173.496 175.393 -1.897 RESID 176 (S): CA 57.697 57.697 58.682 -0.985 RESID 176 (S): CB 62.757 62.757 63.932 -1.175 RESID 176 (S): H 9.137 9.137 8.587 0.550 RESID 177 (V): N 123.737 123.737 123.217 0.520 RESID 177 (V): C 173.398 173.398 174.916 -1.518 RESID 177 (V): CA 60.277 60.277 62.828 -2.551 RESID 177 (V): CB 32.518 32.518 30.441 2.077 RESID 177 (V): H 8.492 8.492 8.398 0.094 RESID 178 (R): N 127.628 127.628 127.926 -0.298 RESID 178 (R): C 175.097 175.097 174.207 0.890 RESID 178 (R): CA 54.017 54.017 55.590 -1.573 RESID 178 (R): CB 29.149 29.149 32.355 -3.206 RESID 178 (R): H 8.513 8.513 8.083 0.430 RESID 182 (W): N 115.616 115.616 113.933 1.683 RESID 182 (W): C 176.613 176.613 174.057 2.556 RESID 182 (W): CA 55.228 55.228 55.365 -0.137 RESID 182 (W): CB 31.809 31.809 31.091 0.718 RESID 182 (W): H 7.491 7.491 7.172 0.319 RESID 183 (V): N 121.618 121.618 120.939 0.679 RESID 183 (V): CA 58.628 58.628 60.709 -2.081 RESID 183 (V): CB 32.696 32.696 35.610 -2.914 RESID 183 (V): H 9.372 9.372 8.505 0.867 RESID 185 (M): N 129.032 129.032 124.509 4.523 RESID 185 (M): C 172.186 172.186 174.447 -2.261 RESID 185 (M): CA 53.091 53.091 54.647 -1.556 RESID 185 (M): CB 33.405 33.405 35.405 -2.000 RESID 185 (M): H 9.615 9.615 8.090 1.525 RESID 186 (F): N 124.085 124.085 119.450 4.635 RESID 186 (F): C 174.816 174.816 173.213 1.603 RESID 186 (F): CA 55.131 55.131 56.368 -1.237 RESID 186 (F): CB 40.588 40.588 40.938 -0.350 RESID 186 (F): H 7.976 7.976 8.189 -0.213 RESID 187 (S): N 116.369 116.369 117.987 -1.618 RESID 187 (S): C 171.305 171.305 172.825 -1.520 RESID 187 (S): CA 57.348 57.348 57.338 0.010 RESID 187 (S): CB 66.127 66.127 67.013 -0.886 RESID 187 (S): H 9.355 9.355 8.084 1.271 RESID 188 (A): N 119.248 119.248 125.624 -6.376 RESID 188 (A): C 175.996 175.996 176.734 -0.738 RESID 188 (A): CA 49.085 49.085 50.737 -1.652 RESID 188 (A): CB 21.079 21.079 21.280 -0.201 RESID 188 (A): H 8.300 8.300 8.568 -0.268 RESID 189 (G): N 104.914 104.914 112.230 -7.316 RESID 189 (G): C 170.650 170.650 173.026 -2.376 RESID 189 (G): CA 44.046 44.046 45.097 -1.051 RESID 189 (G): H 9.235 9.235 8.508 0.727 RESID 190 (Y): N 121.149 121.149 128.474 -7.325 RESID 190 (Y): C 173.608 173.608 174.057 -0.449 RESID 190 (Y): CA 55.131 55.131 54.755 0.376 RESID 190 (Y): CB 42.362 42.362 42.515 -0.153 RESID 190 (Y): H 8.865 8.865 8.754 0.111 RESID 191 (R): N 125.697 125.697 124.808 0.889 RESID 191 (R): CA 53.529 53.529 55.562 -2.034 RESID 191 (R): CB 29.947 29.947 29.627 0.321 RESID 191 (R): H 7.469 7.469 8.031 -0.562 N HA C CA CB H RESID 3 (E): -2.675 ----- -0.178 -2.072 -2.248 -1.419 RESID 4 (A): -2.646 ----- 0.879 -0.474 0.356 -0.007 RESID 5 (G): 3.722 ----- -0.518 -1.428 ----- 1.416 RESID 6 (E): 2.941 ----- -1.324 0.137 0.434 0.185 RESID 7 (F): -0.646 ----- -0.468 -2.308 0.870 0.054 RESID 8 (F): -5.207 ----- -2.523 -1.929 -3.390 -0.806 RESID 9 (M): 0.014 ----- -0.696 -3.525 2.312 -0.769 RESID 10 (R): -3.677 ----- 0.778 -1.114 -4.546 -0.406 RESID 11 (A): -0.339 ----- 1.481 -1.694 -0.261 0.908 RESID 12 (G): -0.024 ----- -0.779 0.340 ----- 0.208 RESID 13 (S): -3.250 ----- 0.500 -1.045 0.279 0.313 RESID 14 (A): -1.201 ----- ----- -1.362 -1.875 0.874 RESID 15 (T): -0.636 ----- 1.231 -0.835 0.059 0.656 RESID 16 (V): 3.715 ----- -1.579 -1.173 -1.258 0.334 RESID 17 (R): 1.886 ----- -1.655 -2.168 -0.549 0.580 RESID 19 (T): 0.535 ----- ----- -1.605 1.837 -0.322 RESID 20 (E): -0.140 ----- 1.740 -2.028 -0.010 -0.271 RESID 21 (G): 0.955 ----- 0.753 -0.473 ----- 0.538 RESID 22 (A): -3.793 ----- 1.235 0.150 0.409 -0.252 RESID 23 (G): -2.134 ----- 0.182 -0.586 ----- 0.580 RESID 24 (G): -1.739 ----- 0.318 -0.140 ----- 0.233 RESID 25 (T): 2.841 ----- -1.102 -0.388 -0.892 0.235 RESID 26 (L): -0.361 ----- 0.197 -1.075 -1.676 0.747 RESID 27 (G): 2.753 ----- 1.553 0.316 ----- 0.130 RESID 28 (S): 1.277 ----- ----- 0.198 -1.550 -0.102 RESID 29 (L): -0.949 ----- 1.330 -1.655 -3.143 -0.096 RESID 30 (G): -2.294 ----- -0.982 -0.578 ----- -1.486 RESID 31 (G): 1.007 ----- 0.442 -0.668 ----- -0.249 RESID 32 (F): -1.174 ----- 1.915 -0.699 -2.517 0.275 RESID 33 (S): -4.356 ----- 1.069 -2.065 -0.329 -0.037 RESID 34 (V): -2.386 ----- ----- -1.358 -2.735 0.226 RESID 35 (T): -3.571 ----- ----- -0.825 0.478 -0.104 RESID 36 (N): -2.791 ----- ----- -1.366 -1.190 0.259 RESID 37 (N): -2.743 ----- ----- 1.591 5.694 -0.118 RESID 38 (T): 2.535 ----- ----- -0.835 -0.057 -0.584 RESID 40 (L): 0.604 ----- ----- -0.745 -3.768 -1.277 RESID 41 (G): -0.446 ----- -0.952 -1.681 ----- 0.452 RESID 42 (L): 5.033 ----- 0.356 -1.112 0.752 0.526 RESID 43 (T): -1.313 ----- 0.509 -2.103 -2.518 0.153 RESID 44 (F): -2.471 ----- -1.717 -1.249 -1.047 -0.286 RESID 45 (T): -3.470 ----- -1.862 -2.819 -1.270 -1.328 RESID 46 (Y): -3.705 ----- 0.443 -2.188 0.527 0.019 RESID 47 (M): -2.698 ----- -0.074 -4.580 -7.673 -0.268 RESID 48 (A): 3.155 ----- 1.507 -0.520 -1.982 0.034 RESID 49 (T): -1.003 ----- -1.393 -4.345 1.844 0.134 RESID 50 (D): -7.502 ----- 0.324 0.651 -1.245 0.329 RESID 51 (N): -2.656 ----- -1.742 0.327 3.167 -0.660 RESID 52 (I): 6.681 ----- 0.483 0.360 -2.014 0.287 RESID 53 (G): 0.331 ----- -1.342 -0.590 ----- -0.293 RESID 54 (V): -6.357 ----- -1.398 -1.565 -0.740 0.143 RESID 55 (E): 0.044 ----- -1.569 -0.474 1.577 -0.287 RESID 56 (L): 2.987 ----- -1.270 -1.639 1.404 0.240 RESID 57 (L): 1.403 ----- -0.014 -1.198 -0.884 0.516 RESID 58 (A): -2.591 ----- -2.176 -1.895 -1.580 0.642 RESID 59 (A): -5.355 ----- 0.445 -1.652 -0.300 -1.240 RESID 60 (T): -9.520 ----- -3.107 -1.099 -6.001 -0.803 RESID 62 (F): 6.614 ----- 0.443 0.634 -0.797 0.819 RESID 63 (R): -4.791 ----- 0.214 -3.309 -1.081 -1.215 RESID 64 (H): -1.086 ----- ----- -2.846 ----- -0.143 RESID 66 (I): -2.068 ----- 0.195 -1.159 -0.599 0.651 RESID 67 (G): -2.344 ----- -0.753 -0.296 ----- 0.439 RESID 68 (T): -9.686 ----- 2.555 -2.982 0.590 -0.531 RESID 69 (R): 0.666 ----- 1.517 1.120 -1.853 -0.024 RESID 70 (A): -7.766 ----- 0.982 -1.251 -0.281 -0.396 RESID 71 (T): -4.969 ----- 0.355 -1.661 1.354 -0.164 RESID 72 (G): 1.093 ----- 0.626 -1.209 ----- 0.325 RESID 73 (D): 2.195 ----- 1.716 -1.487 -1.012 0.683 RESID 74 (I): -2.009 ----- 0.614 -2.048 4.698 1.118 RESID 75 (A): -8.155 ----- ----- -0.471 -0.023 0.063 RESID 76 (T): 0.691 ----- -0.279 -2.409 0.655 0.446 RESID 77 (V): -8.544 ----- 1.344 -3.270 -0.146 0.291 RESID 78 (H): -9.921 ----- 0.969 -3.307 -2.489 -0.707 RESID 79 (H): -6.270 ----- 0.983 0.117 0.994 -0.116 RESID 80 (L): -2.712 ----- 1.955 -2.616 2.975 -0.533 RESID 83 (T): 1.286 ----- -1.847 1.047 -0.216 -0.640 RESID 84 (L): 5.525 ----- -0.469 -1.734 0.697 0.556 RESID 85 (M): -2.984 ----- 1.783 -1.708 -1.055 0.904 RESID 86 (A): -4.503 ----- 0.400 -0.211 -2.967 0.059 RESID 87 (Q): -3.430 ----- 1.362 -0.866 1.032 0.013 RESID 88 (W): -4.861 ----- 0.858 -1.079 -2.397 -0.025 RESID 89 (Y): -0.342 ----- 1.895 -1.060 ----- 1.158 RESID 90 (F): -0.340 ----- 0.828 -2.859 -1.217 0.361 RESID 91 (G): 5.558 ----- -0.329 0.158 ----- 1.799 RESID 92 (D): -0.523 ----- 0.894 -1.633 1.799 0.229 RESID 93 (A): -6.683 ----- 1.386 1.731 -3.593 1.302 RESID 94 (S): 1.226 ----- 1.395 -1.819 0.043 0.356 RESID 95 (S): 4.984 ----- ----- -1.230 0.018 -0.545 RESID 96 (K): 4.626 ----- ----- -2.802 -2.899 0.013 RESID 97 (F): 2.238 ----- ----- -1.359 -0.312 0.237 RESID 98 (R): 2.689 ----- -0.355 -1.300 0.004 -0.131 RESID 100 (Y): 0.665 ----- -1.271 -2.931 -2.021 0.293 RESID 101 (V): -15.133 ----- -2.435 -5.730 3.196 -0.090 RESID 102 (G): -7.507 ----- -1.433 1.218 ----- -0.200 RESID 103 (A): -3.118 ----- 0.300 -2.603 0.791 0.667 RESID 104 (G): -2.631 ----- 0.133 0.782 ----- -0.244 RESID 105 (I): 3.051 ----- -0.803 -1.488 0.055 0.448 RESID 106 (N): 0.475 ----- -2.371 0.524 0.683 1.406 RESID 107 (Y): 2.228 ----- -2.433 -1.059 3.403 0.300 RESID 108 (T): 2.415 ----- -0.827 -0.798 -1.496 -0.485 RESID 109 (T): -1.314 ----- -1.171 -5.374 ----- -0.936 RESID 112 (D): -5.126 ----- -0.929 -0.627 -3.970 0.719 RESID 113 (N): -2.574 ----- -0.110 -3.035 0.482 -0.186 RESID 114 (G): 0.517 ----- -2.122 -0.236 ----- 0.687 RESID 115 (F): 0.991 ----- 1.420 2.054 -1.435 0.396 RESID 116 (N): 2.634 ----- -0.080 -3.038 -2.365 -0.307 RESID 117 (D): -2.751 ----- -0.053 -0.738 -1.961 -0.247 RESID 118 (H): 1.271 ----- 0.547 -2.336 -2.899 -0.150 RESID 119 (G): 1.010 ----- -0.925 -0.201 ----- 0.396 RESID 120 (K): 0.945 ----- 2.245 -0.869 -1.854 0.281 RESID 121 (E): 2.567 ----- 0.015 -0.526 -1.558 0.388 RESID 122 (A): 0.792 ----- -1.109 -0.884 -2.595 -0.225 RESID 123 (G): -0.664 ----- 1.705 -0.437 ----- 0.060 RESID 124 (L): 4.450 ----- 0.662 -0.761 -4.426 -0.158 RESID 125 (S): -0.210 ----- -0.184 -0.281 1.305 0.162 RESID 126 (D): -2.727 ----- -0.075 -0.770 -1.931 0.763 RESID 127 (L): -4.828 ----- 2.317 0.845 -5.042 0.036 RESID 128 (S): 10.313 ----- -0.327 -0.642 0.058 1.219 RESID 129 (L): 4.069 ----- 0.792 0.317 -0.912 -0.178 RESID 130 (K): 0.814 ----- 0.317 -1.108 -1.018 -0.734 RESID 131 (D): 2.902 ----- 0.266 -0.298 -1.044 0.363 RESID 132 (S): -0.853 ----- -1.711 -1.812 0.102 0.428 RESID 133 (W): -1.956 ----- 3.481 1.184 1.384 -0.144 RESID 134 (G): -1.580 ----- -1.707 0.571 ----- 0.214 RESID 135 (A): -1.769 ----- -0.632 -1.207 -0.564 0.703 RESID 136 (A): -6.490 ----- 0.321 -2.604 2.215 -0.459 RESID 137 (G): 0.466 ----- -1.031 -1.089 ----- 0.590 RESID 138 (Q): -1.546 ----- ----- -1.543 ----- 0.567 RESID 140 (G): -5.748 ----- -0.947 1.031 ----- -0.919 RESID 141 (V): -5.077 ----- -1.575 -0.281 -1.012 0.301 RESID 142 (D): -5.889 ----- 1.008 -0.137 -0.614 -1.415 RESID 143 (Y): -1.811 ----- -0.629 -2.282 -2.393 0.403 RESID 144 (L): 3.354 ----- -1.198 -1.280 -2.096 -0.136 RESID 145 (I): -1.813 ----- 1.103 -2.369 -2.063 0.303 RESID 146 (N): 3.287 ----- ----- -1.096 -2.443 0.537 RESID 147 (R): -3.135 ----- 0.448 -0.707 0.767 -0.376 RESID 148 (D): -5.099 ----- -1.178 -1.780 0.656 -0.500 RESID 149 (W): 1.177 ----- 1.023 0.695 0.413 0.644 RESID 150 (L): -1.531 ----- 0.082 -1.713 -0.772 0.140 RESID 151 (V): -5.231 ----- -0.290 -0.417 -0.033 0.494 RESID 152 (N): -2.528 ----- ----- -0.005 1.429 0.149 RESID 153 (M): -2.431 ----- 0.194 -2.365 -0.401 -0.977 RESID 154 (S): 1.364 ----- 1.257 -1.243 -0.727 1.360 RESID 155 (V): -1.090 ----- 0.322 -1.334 ----- 1.511 RESID 156 (W): -2.173 ----- 0.765 -2.569 1.217 1.785 RESID 160 (I): 4.797 ----- -1.293 -1.555 ----- -0.189 RESID 161 (D): 2.393 ----- ----- -1.489 0.222 0.008 RESID 162 (T): -1.925 ----- ----- -4.419 -3.195 0.540 RESID 163 (T): -0.487 ----- ----- -0.461 -1.475 -0.287 RESID 164 (A): 0.677 ----- -0.253 -1.804 -3.029 0.806 RESID 165 (N): -0.732 ----- -0.509 -1.059 -1.076 0.676 RESID 166 (Y): -1.173 ----- -1.910 -0.745 -3.050 -0.371 RESID 167 (K): -7.360 ----- 0.213 -1.506 0.097 0.123 RESID 168 (L): -5.896 ----- 1.097 -1.931 -0.272 -0.343 RESID 169 (G): 6.559 ----- 1.055 1.346 ----- 1.053 RESID 170 (G): -1.896 ----- -0.866 -1.188 ----- 0.030 RESID 171 (A): 1.056 ----- 1.189 -0.739 -1.873 -0.207 RESID 172 (Q): 0.967 ----- -0.831 0.552 0.348 0.164 RESID 173 (Q): -0.658 ----- 0.608 -3.137 -1.042 0.958 RESID 174 (H): 1.671 ----- 0.323 -1.604 -1.369 0.245 RESID 175 (D): -3.345 ----- 0.015 -1.036 0.722 0.226 RESID 176 (S): 0.435 ----- -1.897 -0.985 -1.175 0.550 RESID 177 (V): 0.520 ----- -1.518 -2.551 2.077 0.094 RESID 178 (R): -0.298 ----- 0.890 -1.573 -3.206 0.430 RESID 182 (W): 1.683 ----- 2.556 -0.137 0.718 0.319 RESID 183 (V): 0.679 ----- ----- -2.081 -2.914 0.867 RESID 185 (M): 4.523 ----- -2.261 -1.556 -2.000 1.525 RESID 186 (F): 4.635 ----- 1.603 -1.237 -0.350 -0.213 RESID 187 (S): -1.618 ----- -1.520 0.010 -0.886 1.271 RESID 188 (A): -6.376 ----- -0.738 -1.652 -0.201 -0.268 RESID 189 (G): -7.316 ----- -2.376 -1.051 ----- 0.727 RESID 190 (Y): -7.325 ----- -0.449 0.376 -0.153 0.111 RESID 191 (R): 0.889 ----- ----- -2.034 0.321 -0.562 DATA CS_STAT_INFO N RMS: 3.872 ppm Count: 173 Average Difference: 1.004 +/- 3.750 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: 1.263 ppm Count: 151 Average Difference: 0.047 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.745 ppm Count: 173 Average Difference: 1.180 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 2.142 ppm Count: 143 Average Difference: 0.752 +/- 2.013 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 173 Average Difference: -0.136 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 115.231 3.983 RESID 2 (H): C 171.081 171.081 173.780 -2.699 RESID 2 (H): CA 52.288 52.288 54.346 -2.058 RESID 2 (H): CB 23.296 23.296 29.835 -6.539 RESID 2 (H): H 8.422 8.422 8.288 0.134 RESID 3 (E): N 113.500 113.500 117.212 -3.712 RESID 3 (E): C 174.619 174.619 174.701 -0.082 RESID 3 (E): CA 53.662 53.662 56.050 -2.389 RESID 3 (E): CB 29.415 29.415 32.328 -2.913 RESID 3 (E): H 6.642 6.642 7.616 -0.974 RESID 4 (A): N 120.680 120.680 124.657 -3.977 RESID 4 (A): C 178.439 178.439 177.582 0.857 RESID 4 (A): CA 52.376 52.376 52.678 -0.302 RESID 4 (A): CB 17.443 17.443 18.127 -0.684 RESID 4 (A): H 8.701 8.701 8.552 0.149 RESID 5 (G): N 112.786 112.786 107.253 5.533 RESID 5 (G): C 173.309 173.309 174.227 -0.918 RESID 5 (G): CA 43.553 43.553 45.374 -1.821 RESID 5 (G): H 9.294 9.294 8.017 1.277 RESID 6 (E): N 121.755 121.755 118.963 2.792 RESID 6 (E): C 173.693 173.693 174.540 -0.847 RESID 6 (E): CA 56.018 56.018 56.084 -0.065 RESID 6 (E): CB 31.188 31.188 31.269 -0.081 RESID 6 (E): H 7.955 7.955 7.789 0.166 RESID 7 (F): N 124.802 124.802 122.464 2.338 RESID 7 (F): C 174.039 174.039 173.556 0.483 RESID 7 (F): CA 54.333 54.333 57.134 -2.801 RESID 7 (F): CB 41.741 41.741 42.287 -0.546 RESID 7 (F): H 8.648 8.648 8.497 0.151 RESID 8 (F): N 121.132 121.132 126.033 -4.901 RESID 8 (F): C 171.861 171.861 174.058 -2.197 RESID 8 (F): CA 54.549 54.549 56.379 -1.830 RESID 8 (F): CB 40.677 40.677 43.777 -3.100 RESID 8 (F): H 8.574 8.574 9.230 -0.656 RESID 9 (M): N 120.391 120.391 123.358 -2.967 RESID 9 (M): C 174.166 174.166 174.326 -0.160 RESID 9 (M): CA 52.199 52.199 54.999 -2.800 RESID 9 (M): CB 37.307 37.307 36.028 1.279 RESID 9 (M): H 8.541 8.541 9.471 -0.930 RESID 10 (R): N 117.892 117.892 124.380 -6.488 RESID 10 (R): C 175.289 175.289 173.591 1.698 RESID 10 (R): CA 53.446 53.446 54.917 -1.471 RESID 10 (R): CB 31.366 31.366 35.263 -3.897 RESID 10 (R): H 8.357 8.357 8.880 -0.523 RESID 11 (A): N 119.664 119.664 123.695 -4.031 RESID 11 (A): C 176.057 176.057 176.296 -0.239 RESID 11 (A): CA 49.632 49.632 51.228 -1.596 RESID 11 (A): CB 21.518 21.518 20.302 1.216 RESID 11 (A): H 9.154 9.154 8.771 0.383 RESID 12 (G): N 106.262 106.262 108.517 -2.255 RESID 12 (G): C 172.068 172.068 172.840 -0.772 RESID 12 (G): CA 45.149 45.149 44.498 0.651 RESID 12 (G): H 8.655 8.655 8.338 0.317 RESID 13 (S): N 116.893 116.893 119.120 -2.227 RESID 13 (S): C 173.604 173.604 173.682 -0.078 RESID 13 (S): CA 56.367 56.367 56.089 0.278 RESID 13 (S): CB 64.087 64.087 63.824 0.263 RESID 13 (S): H 8.644 8.644 8.065 0.579 RESID 14 (A): N 125.234 125.234 127.418 -2.184 RESID 14 (A): CA 49.627 49.627 51.250 -1.623 RESID 14 (A): CB 18.330 18.330 19.124 -0.794 RESID 14 (A): H 9.120 9.120 8.383 0.737 RESID 15 (T): N 121.303 121.303 122.560 -1.257 RESID 15 (T): C 175.230 175.230 173.827 1.403 RESID 15 (T): CA 60.895 60.895 62.329 -1.434 RESID 15 (T): CB 70.029 70.029 69.402 0.627 RESID 15 (T): H 9.351 9.351 8.410 0.941 RESID 16 (V): N 126.781 126.781 127.559 -0.778 RESID 16 (V): C 174.432 174.432 174.820 -0.388 RESID 16 (V): CA 60.806 60.806 62.609 -1.803 RESID 16 (V): CB 30.922 30.922 33.125 -2.203 RESID 16 (V): H 9.110 9.110 8.633 0.477 RESID 17 (R): N 129.806 129.806 129.240 0.566 RESID 17 (R): C 173.440 173.440 173.714 -0.274 RESID 17 (R): CA 51.407 51.407 52.394 -0.987 RESID 17 (R): CB 30.302 30.302 30.265 0.037 RESID 17 (R): H 9.325 9.325 8.470 0.855 RESID 19 (T): N 114.402 114.402 113.064 1.338 RESID 19 (T): CA 61.022 61.022 61.138 -0.116 RESID 19 (T): CB 69.142 69.142 69.874 -0.731 RESID 19 (T): H 8.021 8.021 8.056 -0.035 RESID 20 (E): N 123.598 123.598 122.044 1.554 RESID 20 (E): C 177.007 177.007 175.282 1.725 RESID 20 (E): CA 55.480 55.480 56.540 -1.060 RESID 20 (E): CB 28.794 28.794 30.857 -2.063 RESID 20 (E): H 8.601 8.601 8.421 0.180 RESID 21 (G): N 110.237 110.237 109.901 0.336 RESID 21 (G): C 174.077 174.077 174.424 -0.347 RESID 21 (G): CA 44.661 44.661 45.891 -1.230 RESID 21 (G): H 8.530 8.530 8.773 -0.243 RESID 22 (A): N 123.476 123.476 122.376 1.100 RESID 22 (A): C 178.158 178.158 178.474 -0.316 RESID 22 (A): CA 51.755 51.755 53.896 -2.141 RESID 22 (A): CB 17.778 17.778 19.679 -1.901 RESID 22 (A): H 8.279 8.279 9.732 -1.453 RESID 23 (G): N 107.265 107.265 106.963 0.302 RESID 23 (G): C 174.727 174.727 174.820 -0.093 RESID 23 (G): CA 44.440 44.440 44.394 0.046 RESID 23 (G): H 8.452 8.452 8.264 0.188 RESID 24 (G): N 108.306 108.306 109.886 -1.580 RESID 24 (G): C 174.786 174.786 174.564 0.222 RESID 24 (G): CA 44.440 44.440 45.875 -1.435 RESID 24 (G): H 8.221 8.221 8.070 0.151 RESID 25 (T): N 114.381 114.381 113.174 1.207 RESID 25 (T): C 175.170 175.170 176.143 -0.973 RESID 25 (T): CA 61.599 61.599 62.565 -0.966 RESID 25 (T): CB 68.521 68.521 69.646 -1.125 RESID 25 (T): H 8.213 8.213 8.287 -0.074 RESID 26 (L): N 123.038 123.038 120.830 2.208 RESID 26 (L): C 177.918 177.918 177.453 0.465 RESID 26 (L): CA 54.682 54.682 54.996 -0.314 RESID 26 (L): CB 40.145 40.145 42.525 -2.380 RESID 26 (L): H 8.425 8.425 7.839 0.586 RESID 27 (G): N 108.786 108.786 109.102 -0.316 RESID 27 (G): C 175.023 175.023 174.645 0.378 RESID 27 (G): CA 44.839 44.839 44.985 -0.146 RESID 27 (G): H 8.260 8.260 8.051 0.209 RESID 28 (S): N 116.175 116.175 115.948 0.227 RESID 28 (S): CA 58.140 58.140 57.987 0.153 RESID 28 (S): CB 62.846 62.846 64.027 -1.181 RESID 28 (S): H 8.330 8.330 7.964 0.366 RESID 29 (L): N 122.260 122.260 123.926 -1.666 RESID 29 (L): C 177.512 177.512 176.387 1.125 RESID 29 (L): CA 54.416 54.416 55.785 -1.369 RESID 29 (L): CB 40.322 40.322 42.087 -1.765 RESID 29 (L): H 8.157 8.157 8.682 -0.525 RESID 30 (G): N 107.575 107.575 111.952 -4.377 RESID 30 (G): C 174.225 174.225 174.615 -0.390 RESID 30 (G): CA 44.528 44.528 44.725 -0.197 RESID 30 (G): H 8.144 8.144 8.582 -0.438 RESID 31 (G): N 107.996 107.996 109.729 -1.733 RESID 31 (G): C 173.664 173.664 174.318 -0.654 RESID 31 (G): CA 44.218 44.218 44.654 -0.436 RESID 31 (G): H 8.044 8.044 8.272 -0.228 RESID 32 (F): N 119.248 119.248 122.838 -3.590 RESID 32 (F): C 175.495 175.495 175.082 0.413 RESID 32 (F): CA 56.373 56.373 57.041 -0.668 RESID 32 (F): CB 39.258 39.258 39.614 -0.356 RESID 32 (F): H 8.181 8.181 7.537 0.644 RESID 33 (S): N 117.720 117.720 116.877 0.843 RESID 33 (S): C 173.368 173.368 172.924 0.444 RESID 33 (S): CA 55.746 55.746 58.420 -2.674 RESID 33 (S): CB 64.265 64.265 63.439 0.826 RESID 33 (S): H 8.771 8.771 8.546 0.225 RESID 34 (V): N 123.007 123.007 118.031 4.976 RESID 34 (V): CA 59.426 59.426 60.809 -1.383 RESID 34 (V): CB 32.785 32.785 34.827 -2.042 RESID 34 (V): H 8.525 8.525 7.744 0.781 RESID 35 (T): N 115.459 115.459 121.626 -6.167 RESID 35 (T): CA 61.200 61.200 62.549 -1.349 RESID 35 (T): CB 69.851 69.851 69.494 0.357 RESID 35 (T): H 8.147 8.147 7.595 0.552 RESID 36 (N): N 118.274 118.274 122.552 -4.278 RESID 36 (N): CA 51.407 51.407 52.323 -0.916 RESID 36 (N): CB 38.105 38.105 40.517 -2.412 RESID 36 (N): H 8.719 8.719 8.495 0.224 RESID 37 (N): N 115.657 115.657 118.471 -2.814 RESID 37 (N): CA 54.865 54.865 52.947 1.918 RESID 37 (N): CB 44.312 44.312 40.761 3.551 RESID 37 (N): H 8.432 8.432 8.391 0.041 RESID 38 (T): N 122.444 122.444 115.534 6.910 RESID 38 (T): CA 61.288 61.288 62.196 -0.908 RESID 38 (T): CB 69.142 69.142 68.965 0.177 RESID 38 (T): H 8.095 8.095 8.293 -0.198 RESID 40 (L): N 120.457 120.457 120.536 -0.079 RESID 40 (L): CA 54.327 54.327 54.221 0.106 RESID 40 (L): CB 41.218 41.218 43.945 -2.727 RESID 40 (L): H 6.902 6.902 8.339 -1.437 RESID 41 (G): N 111.223 111.223 111.605 -0.382 RESID 41 (G): C 171.034 171.034 171.705 -0.671 RESID 41 (G): CA 42.843 42.843 44.062 -1.219 RESID 41 (G): H 8.978 8.978 8.551 0.427 RESID 42 (L): N 122.123 122.123 119.702 2.421 RESID 42 (L): C 175.350 175.350 175.118 0.232 RESID 42 (L): CA 52.155 52.155 53.650 -1.495 RESID 42 (L): CB 45.377 45.377 45.744 -0.367 RESID 42 (L): H 8.679 8.679 8.496 0.183 RESID 43 (T): N 109.917 109.917 117.864 -7.947 RESID 43 (T): C 173.516 173.516 173.482 0.034 RESID 43 (T): CA 58.057 58.057 59.813 -1.756 RESID 43 (T): CB 70.029 70.029 69.983 0.046 RESID 43 (T): H 8.792 8.792 8.590 0.202 RESID 44 (F): N 118.699 118.699 125.467 -6.768 RESID 44 (F): C 173.917 173.917 175.233 -1.316 RESID 44 (F): CA 55.480 55.480 56.008 -0.528 RESID 44 (F): CB 40.765 40.765 41.492 -0.727 RESID 44 (F): H 8.566 8.566 8.893 -0.327 RESID 45 (T): N 118.229 118.229 120.300 -2.071 RESID 45 (T): C 170.886 170.886 172.761 -1.875 RESID 45 (T): CA 60.097 60.097 61.452 -1.355 RESID 45 (T): CB 68.433 68.433 70.320 -1.887 RESID 45 (T): H 7.903 7.903 9.127 -1.224 RESID 46 (Y): N 124.450 124.450 127.912 -3.462 RESID 46 (Y): C 174.254 174.254 173.035 1.219 RESID 46 (Y): CA 54.150 54.150 55.974 -1.824 RESID 46 (Y): CB 42.273 42.273 42.857 -0.584 RESID 46 (Y): H 8.941 8.941 9.095 -0.154 RESID 47 (M): N 123.598 123.598 123.677 -0.079 RESID 47 (M): C 175.082 175.082 175.356 -0.274 RESID 47 (M): CA 50.425 50.425 52.858 -2.433 RESID 47 (M): CB 26.222 26.222 34.279 -8.056 RESID 47 (M): H 7.798 7.798 7.938 -0.140 RESID 48 (A): N 129.975 129.975 126.646 3.329 RESID 48 (A): C 178.568 178.568 177.689 0.879 RESID 48 (A): CA 53.305 53.305 55.537 -2.232 RESID 48 (A): CB 17.712 17.712 19.470 -1.758 RESID 48 (A): H 8.717 8.717 8.487 0.230 RESID 49 (T): N 106.011 106.011 107.777 -1.766 RESID 49 (T): C 171.950 171.950 172.379 -0.429 RESID 49 (T): CA 57.786 57.786 62.063 -4.277 RESID 49 (T): CB 70.535 70.535 67.784 2.752 RESID 49 (T): H 8.072 8.072 8.192 -0.120 RESID 50 (D): N 114.062 114.062 120.923 -6.861 RESID 50 (D): C 175.318 175.318 174.123 1.195 RESID 50 (D): CA 54.776 54.776 54.196 0.580 RESID 50 (D): CB 39.790 39.790 41.124 -1.334 RESID 50 (D): H 8.390 8.390 7.922 0.468 RESID 51 (N): N 111.850 111.850 117.984 -6.134 RESID 51 (N): C 171.684 171.684 174.092 -2.408 RESID 51 (N): CA 54.416 54.416 52.845 1.571 RESID 51 (N): CB 40.233 40.233 38.089 2.144 RESID 51 (N): H 7.887 7.887 8.458 -0.571 RESID 52 (I): N 118.929 118.929 119.377 -0.448 RESID 52 (I): C 175.495 175.495 174.690 0.805 RESID 52 (I): CA 59.648 59.648 60.770 -1.123 RESID 52 (I): CB 37.484 37.484 39.094 -1.611 RESID 52 (I): H 7.707 7.707 7.866 -0.159 RESID 53 (G): N 114.998 114.998 115.208 -0.210 RESID 53 (G): C 171.536 171.536 171.925 -0.389 RESID 53 (G): CA 42.932 42.932 43.148 -0.216 RESID 53 (G): H 8.678 8.678 8.787 -0.109 RESID 54 (V): N 118.327 118.327 120.016 -1.689 RESID 54 (V): C 173.309 173.309 173.425 -0.116 RESID 54 (V): CA 59.648 59.648 61.150 -1.502 RESID 54 (V): CB 32.873 32.873 35.241 -2.368 RESID 54 (V): H 8.734 8.734 8.920 -0.186 RESID 55 (E): N 126.907 126.907 129.865 -2.958 RESID 55 (E): C 173.575 173.575 174.374 -0.799 RESID 55 (E): CA 53.269 53.269 53.996 -0.727 RESID 55 (E): CB 34.727 34.727 33.770 0.957 RESID 55 (E): H 9.084 9.084 9.181 -0.097 RESID 56 (L): N 126.739 126.739 126.370 0.369 RESID 56 (L): C 174.786 174.786 174.364 0.422 RESID 56 (L): CA 51.933 51.933 54.032 -2.099 RESID 56 (L): CB 45.022 45.022 45.873 -0.851 RESID 56 (L): H 9.168 9.168 8.744 0.424 RESID 57 (L): N 127.189 127.189 127.926 -0.737 RESID 57 (L): C 174.579 174.579 174.564 0.015 RESID 57 (L): CA 53.091 53.091 53.200 -0.109 RESID 57 (L): CB 43.160 43.160 45.640 -2.480 RESID 57 (L): H 9.174 9.174 8.918 0.256 RESID 58 (A): N 125.061 125.061 126.341 -1.280 RESID 58 (A): C 172.925 172.925 174.949 -2.024 RESID 58 (A): CA 48.924 48.924 50.580 -1.656 RESID 58 (A): CB 21.079 21.079 22.752 -1.673 RESID 58 (A): H 9.435 9.435 8.686 0.749 RESID 59 (A): N 116.911 116.911 120.947 -4.036 RESID 59 (A): C 176.248 176.248 175.948 0.300 RESID 59 (A): CA 50.071 50.071 51.985 -1.914 RESID 59 (A): CB 19.659 19.659 21.058 -1.399 RESID 59 (A): H 6.833 6.833 8.241 -1.408 RESID 60 (T): N 105.771 105.771 114.047 -8.276 RESID 60 (T): C 170.975 170.975 172.655 -1.680 RESID 60 (T): CA 59.515 59.515 60.613 -1.098 RESID 60 (T): CB 63.487 63.487 68.830 -5.343 RESID 60 (T): H 7.718 7.718 8.411 -0.693 RESID 62 (F): N 122.473 122.473 113.835 8.638 RESID 62 (F): C 174.934 174.934 174.348 0.586 RESID 62 (F): CA 56.721 56.721 55.572 1.149 RESID 62 (F): CB 39.613 39.613 40.548 -0.935 RESID 62 (F): H 8.251 8.251 7.463 0.788 RESID 63 (R): N 118.016 118.016 120.714 -2.698 RESID 63 (R): C 174.423 174.423 176.484 -2.061 RESID 63 (R): CA 52.648 52.648 53.910 -1.262 RESID 63 (R): CB 31.898 31.898 31.145 0.753 RESID 63 (R): H 7.378 7.378 7.979 -0.601 RESID 64 (H): N 120.040 120.040 122.151 -2.111 RESID 64 (H): CA 52.953 52.953 55.969 -3.016 RESID 64 (H): H 8.588 8.588 8.046 0.542 RESID 66 (I): N 122.668 122.668 119.226 3.442 RESID 66 (I): C 175.141 175.141 174.227 0.914 RESID 66 (I): CA 57.963 57.963 60.390 -2.427 RESID 66 (I): CB 38.637 38.637 41.500 -2.863 RESID 66 (I): H 8.726 8.726 8.262 0.464 RESID 67 (G): N 114.948 114.948 114.900 0.048 RESID 67 (G): C 172.570 172.570 173.307 -0.737 RESID 67 (G): CA 44.129 44.129 45.682 -1.554 RESID 67 (G): H 8.780 8.780 8.660 0.120 RESID 68 (T): N 106.079 106.079 114.534 -8.455 RESID 68 (T): C 175.574 175.574 174.170 1.404 RESID 68 (T): CA 58.672 58.672 59.959 -1.286 RESID 68 (T): CB 71.270 71.270 71.252 0.018 RESID 68 (T): H 7.431 7.431 7.379 0.052 RESID 69 (R): N 122.303 122.303 121.108 1.195 RESID 69 (R): C 178.298 178.298 177.072 1.226 RESID 69 (R): CA 58.229 58.229 58.412 -0.183 RESID 69 (R): CB 28.173 28.173 30.170 -1.997 RESID 69 (R): H 8.783 8.783 8.738 0.045 RESID 70 (A): N 117.681 117.681 119.192 -1.511 RESID 70 (A): C 179.281 179.281 178.030 1.251 RESID 70 (A): CA 53.269 53.269 54.813 -1.544 RESID 70 (A): CB 17.975 17.975 19.022 -1.047 RESID 70 (A): H 8.262 8.262 7.664 0.598 RESID 71 (T): N 105.486 105.486 106.237 -0.751 RESID 71 (T): C 176.136 176.136 175.542 0.594 RESID 71 (T): CA 60.895 60.895 62.088 -1.193 RESID 71 (T): CB 70.383 70.383 72.458 -2.075 RESID 71 (T): H 7.473 7.473 7.638 -0.165 RESID 72 (G): N 111.099 111.099 112.316 -1.217 RESID 72 (G): C 175.052 175.052 172.552 2.500 RESID 72 (G): CA 44.046 44.046 45.270 -1.224 RESID 72 (G): H 8.194 8.194 8.384 -0.190 RESID 73 (D): N 121.919 121.919 119.494 2.425 RESID 73 (D): C 177.889 177.889 175.457 2.432 RESID 73 (D): CA 55.042 55.042 53.683 1.359 RESID 73 (D): CB 39.524 39.524 42.937 -3.413 RESID 73 (D): H 8.668 8.668 8.354 0.314 RESID 74 (I): N 117.113 117.113 118.289 -1.176 RESID 74 (I): C 175.013 175.013 173.805 1.208 RESID 74 (I): CA 59.914 59.914 62.168 -2.254 RESID 74 (I): CB 41.297 41.297 36.005 5.292 RESID 74 (I): H 9.327 9.327 8.699 0.628 RESID 75 (A): N 121.329 121.329 126.857 -5.528 RESID 75 (A): CA 50.425 50.425 51.986 -1.561 RESID 75 (A): CB 21.523 21.523 21.287 0.236 RESID 75 (A): H 8.086 8.086 8.017 0.069 RESID 76 (T): N 116.168 116.168 116.454 -0.286 RESID 76 (T): C 173.043 173.043 173.770 -0.727 RESID 76 (T): CA 60.540 60.540 61.674 -1.134 RESID 76 (T): CB 69.674 69.674 69.794 -0.120 RESID 76 (T): H 8.539 8.539 8.140 0.399 RESID 77 (V): N 117.996 117.996 118.362 -0.366 RESID 77 (V): C 174.964 174.964 173.053 1.911 RESID 77 (V): CA 57.348 57.348 59.666 -2.318 RESID 77 (V): CB 34.026 34.026 34.142 -0.116 RESID 77 (V): H 8.578 8.578 7.686 0.892 RESID 78 (H): N 116.541 116.541 118.442 -1.901 RESID 78 (H): C 173.634 173.634 173.748 -0.114 RESID 78 (H): CA 52.825 52.825 55.384 -2.559 RESID 78 (H): CB 29.947 29.947 32.166 -2.219 RESID 78 (H): H 7.822 7.822 8.627 -0.805 RESID 79 (H): N 113.176 113.176 118.457 -5.281 RESID 79 (H): C 173.841 173.841 172.775 1.066 RESID 79 (H): CA 54.416 54.416 53.575 0.841 RESID 79 (H): CB 34.026 34.026 33.263 0.763 RESID 79 (H): H 7.912 7.912 8.764 -0.852 RESID 80 (L): N 118.153 118.153 114.253 3.900 RESID 80 (L): C 177.821 177.821 174.207 3.614 RESID 80 (L): CA 50.159 50.159 52.482 -2.323 RESID 80 (L): CB 46.263 46.263 43.884 2.379 RESID 80 (L): H 8.205 8.205 8.371 -0.166 RESID 83 (T): N 115.326 115.326 116.182 -0.856 RESID 83 (T): C 171.362 171.362 173.232 -1.870 RESID 83 (T): CA 60.540 60.540 60.091 0.449 RESID 83 (T): CB 72.068 72.068 72.198 -0.130 RESID 83 (T): H 7.688 7.688 8.454 -0.766 RESID 84 (L): N 129.848 129.848 124.734 5.114 RESID 84 (L): C 174.373 174.373 174.066 0.307 RESID 84 (L): CA 52.421 52.421 54.208 -1.787 RESID 84 (L): CB 44.756 44.756 46.359 -1.603 RESID 84 (L): H 9.013 9.013 8.739 0.274 RESID 85 (M): N 121.374 121.374 122.330 -0.956 RESID 85 (M): C 175.407 175.407 174.315 1.092 RESID 85 (M): CA 52.421 52.421 54.353 -1.933 RESID 85 (M): CB 34.558 34.558 37.167 -2.609 RESID 85 (M): H 9.823 9.823 9.243 0.580 RESID 86 (A): N 123.689 123.689 126.290 -2.601 RESID 86 (A): C 176.205 176.205 175.654 0.551 RESID 86 (A): CA 49.805 49.805 50.744 -0.939 RESID 86 (A): CB 18.951 18.951 20.588 -1.637 RESID 86 (A): H 9.080 9.080 8.828 0.252 RESID 87 (Q): N 116.548 116.548 124.472 -7.924 RESID 87 (Q): C 175.495 175.495 174.455 1.040 RESID 87 (Q): CA 53.358 53.358 54.786 -1.428 RESID 87 (Q): CB 34.292 34.292 31.887 2.405 RESID 87 (Q): H 9.061 9.061 8.592 0.469 RESID 88 (W): N 119.609 119.609 128.464 -8.855 RESID 88 (W): C 174.727 174.727 173.466 1.261 RESID 88 (W): CA 54.954 54.954 55.812 -0.858 RESID 88 (W): CB 30.479 30.479 33.621 -3.142 RESID 88 (W): H 8.893 8.893 7.689 1.204 RESID 89 (Y): N 124.849 124.849 120.669 4.180 RESID 89 (Y): C 176.382 176.382 172.729 3.653 RESID 89 (Y): CA 55.042 55.042 55.976 -0.934 RESID 89 (Y): H 8.815 8.815 7.481 1.334 RESID 90 (F): N 122.137 122.137 125.475 -3.338 RESID 90 (F): C 176.304 176.304 175.068 1.236 RESID 90 (F): CA 57.821 57.821 56.740 1.081 RESID 90 (F): CB 38.460 38.460 40.510 -2.050 RESID 90 (F): H 9.171 9.171 8.322 0.849 RESID 91 (G): N 108.961 108.961 106.920 2.041 RESID 91 (G): C 172.748 172.748 172.948 -0.200 RESID 91 (G): CA 44.331 44.331 45.268 -0.937 RESID 91 (G): H 9.342 9.342 7.661 1.681 RESID 92 (D): N 119.869 119.869 118.971 0.898 RESID 92 (D): C 175.968 175.968 174.294 1.674 RESID 92 (D): CA 51.622 51.622 55.455 -3.833 RESID 92 (D): CB 41.563 41.563 41.532 0.031 RESID 92 (D): H 8.612 8.612 8.079 0.533 RESID 93 (A): N 117.665 117.665 122.206 -4.541 RESID 93 (A): C 178.748 178.748 175.754 2.994 RESID 93 (A): CA 53.180 53.180 51.983 1.197 RESID 93 (A): CB 16.911 16.911 21.410 -4.499 RESID 93 (A): H 8.673 8.673 8.116 0.557 RESID 94 (S): N 115.062 115.062 115.269 -0.207 RESID 94 (S): C 175.348 175.348 173.995 1.353 RESID 94 (S): CA 58.185 58.185 57.810 0.374 RESID 94 (S): CB 62.757 62.757 63.469 -0.712 RESID 94 (S): H 8.902 8.902 8.507 0.395 RESID 95 (S): N 120.754 120.754 113.792 6.962 RESID 95 (S): CA 58.451 58.451 59.644 -1.193 RESID 95 (S): CB 62.580 62.580 62.260 0.320 RESID 95 (S): H 7.922 7.922 8.282 -0.360 RESID 96 (K): N 120.924 120.924 116.695 4.229 RESID 96 (K): CA 54.599 54.599 56.450 -1.851 RESID 96 (K): CB 31.366 31.366 33.308 -1.942 RESID 96 (K): H 8.555 8.555 7.266 1.289 RESID 97 (F): N 117.773 117.773 117.844 -0.071 RESID 97 (F): CA 54.688 54.688 54.966 -0.278 RESID 97 (F): CB 40.322 40.322 39.144 1.178 RESID 97 (F): H 7.596 7.596 7.019 0.577 RESID 98 (R): N 120.982 120.982 122.419 -1.437 RESID 98 (R): C 173.047 173.047 174.467 -1.420 RESID 98 (R): CA 52.471 52.471 53.665 -1.194 RESID 98 (R): CB 31.632 31.632 31.529 0.103 RESID 98 (R): H 8.823 8.823 8.335 0.488 RESID 100 (Y): N 117.775 117.775 118.398 -0.623 RESID 100 (Y): C 173.047 173.047 174.689 -1.642 RESID 100 (Y): CA 54.954 54.954 55.726 -0.772 RESID 100 (Y): CB 39.524 39.524 37.131 2.393 RESID 100 (Y): H 8.885 8.885 8.107 0.778 RESID 101 (V): N 111.744 111.744 122.800 -11.056 RESID 101 (V): C 173.457 173.457 175.281 -1.824 RESID 101 (V): CA 57.105 57.105 60.883 -3.777 RESID 101 (V): CB 34.381 34.381 29.584 4.797 RESID 101 (V): H 8.365 8.365 7.332 1.033 RESID 102 (G): N 108.300 108.300 113.735 -5.435 RESID 102 (G): C 171.241 171.241 171.986 -0.745 RESID 102 (G): CA 44.972 44.972 44.378 0.594 RESID 102 (G): H 8.271 8.271 8.319 -0.048 RESID 103 (A): N 120.836 120.836 121.404 -0.568 RESID 103 (A): C 175.614 175.614 175.516 0.098 RESID 103 (A): CA 49.833 49.833 51.003 -1.170 RESID 103 (A): CB 21.718 21.718 22.111 -0.393 RESID 103 (A): H 9.048 9.048 8.340 0.708 RESID 104 (G): N 107.477 107.477 110.845 -3.368 RESID 104 (G): C 171.832 171.832 172.411 -0.579 RESID 104 (G): CA 46.479 46.479 43.279 3.200 RESID 104 (G): H 8.661 8.661 8.540 0.121 RESID 105 (I): N 118.575 118.575 124.432 -5.857 RESID 105 (I): C 172.275 172.275 173.459 -1.184 RESID 105 (I): CA 57.348 57.348 58.822 -1.474 RESID 105 (I): CB 41.652 41.652 41.590 0.062 RESID 105 (I): H 9.020 9.020 9.232 -0.212 RESID 106 (N): N 123.879 123.879 127.409 -3.530 RESID 106 (N): C 171.418 171.418 174.209 -2.791 RESID 106 (N): CA 51.584 51.584 51.672 -0.088 RESID 106 (N): CB 40.854 40.854 38.739 2.115 RESID 106 (N): H 9.659 9.659 8.526 1.133 RESID 107 (Y): N 125.744 125.744 120.578 5.166 RESID 107 (Y): C 173.073 173.073 174.833 -1.760 RESID 107 (Y): CA 54.504 54.504 54.912 -0.408 RESID 107 (Y): CB 40.854 40.854 38.925 1.929 RESID 107 (Y): H 8.273 8.273 7.534 0.739 RESID 108 (T): N 119.337 119.337 118.121 1.216 RESID 108 (T): C 172.457 172.457 174.347 -1.890 RESID 108 (T): CA 60.452 60.452 60.275 0.177 RESID 108 (T): CB 69.319 69.319 70.430 -1.111 RESID 108 (T): H 8.446 8.446 8.518 -0.072 RESID 109 (T): N 118.655 118.655 116.282 2.373 RESID 109 (T): C 171.625 171.625 174.699 -3.074 RESID 109 (T): CA 56.810 56.810 59.705 -2.895 RESID 109 (T): H 7.548 7.548 8.024 -0.476 RESID 112 (D): N 116.796 116.796 114.506 2.290 RESID 112 (D): C 175.490 175.490 174.022 1.468 RESID 112 (D): CA 53.884 53.884 53.835 0.049 RESID 112 (D): CB 37.662 37.662 42.540 -4.878 RESID 112 (D): H 8.995 8.995 8.071 0.924 RESID 113 (N): N 117.801 117.801 121.077 -3.276 RESID 113 (N): C 175.702 175.702 175.619 0.083 RESID 113 (N): CA 50.736 50.736 53.830 -3.094 RESID 113 (N): CB 39.348 39.348 39.479 -0.131 RESID 113 (N): H 8.410 8.410 8.782 -0.372 RESID 114 (G): N 107.744 107.744 113.898 -6.154 RESID 114 (G): C 171.979 171.979 175.011 -3.032 RESID 114 (G): CA 44.794 44.794 45.785 -0.991 RESID 114 (G): H 8.557 8.557 8.722 -0.165 RESID 115 (F): N 119.554 119.554 126.704 -7.150 RESID 115 (F): C 176.192 176.192 174.310 1.882 RESID 115 (F): CA 57.490 57.490 59.527 -2.037 RESID 115 (F): CB 39.081 39.081 38.591 0.490 RESID 115 (F): H 8.607 8.607 8.219 0.388 RESID 116 (N): N 120.356 120.356 124.908 -4.552 RESID 116 (N): C 175.407 175.407 174.719 0.688 RESID 116 (N): CA 50.071 50.071 52.810 -2.739 RESID 116 (N): CB 37.041 37.041 41.263 -4.222 RESID 116 (N): H 8.240 8.240 7.422 0.818 RESID 117 (D): N 117.610 117.610 120.112 -2.502 RESID 117 (D): C 178.298 178.298 177.971 0.327 RESID 117 (D): CA 57.348 57.348 58.146 -0.798 RESID 117 (D): CB 38.548 38.548 40.712 -2.164 RESID 117 (D): H 8.460 8.460 8.572 -0.112 RESID 118 (H): N 118.493 118.493 117.866 0.627 RESID 118 (H): C 177.821 177.821 177.218 0.603 RESID 118 (H): CA 56.766 56.766 58.506 -1.740 RESID 118 (H): CB 26.727 26.727 30.310 -3.583 RESID 118 (H): H 8.185 8.185 8.324 -0.139 RESID 119 (G): N 107.937 107.937 107.230 0.707 RESID 119 (G): C 175.082 175.082 175.895 -0.813 RESID 119 (G): CA 46.612 46.612 46.955 -0.343 RESID 119 (G): H 8.788 8.788 8.741 0.047 RESID 120 (K): N 122.898 122.898 122.489 0.409 RESID 120 (K): C 181.612 181.612 179.226 2.386 RESID 120 (K): CA 58.717 58.717 58.965 -0.248 RESID 120 (K): CB 30.656 30.656 31.711 -1.055 RESID 120 (K): H 8.890 8.890 8.218 0.672 RESID 121 (E): N 120.995 120.995 118.730 2.265 RESID 121 (E): C 177.327 177.327 176.579 0.748 RESID 121 (E): CA 57.653 57.653 58.101 -0.448 RESID 121 (E): CB 27.730 27.730 29.508 -1.778 RESID 121 (E): H 8.234 8.234 7.708 0.526 RESID 122 (A): N 119.811 119.811 119.460 0.351 RESID 122 (A): C 176.500 176.500 177.370 -0.870 RESID 122 (A): CA 51.042 51.042 50.880 0.162 RESID 122 (A): CB 16.710 16.710 19.045 -2.335 RESID 122 (A): H 7.259 7.259 7.189 0.070 RESID 123 (G): N 103.863 103.863 107.335 -3.472 RESID 123 (G): C 175.082 175.082 173.914 1.168 RESID 123 (G): CA 44.264 44.264 46.181 -1.917 RESID 123 (G): H 7.745 7.745 7.844 -0.099 RESID 124 (L): N 123.722 123.722 115.205 8.517 RESID 124 (L): C 176.293 176.293 175.891 0.402 RESID 124 (L): CA 53.269 53.269 52.810 0.459 RESID 124 (L): CB 38.016 38.016 45.144 -7.128 RESID 124 (L): H 7.461 7.461 7.750 -0.289 RESID 125 (S): N 114.112 114.112 114.437 -0.325 RESID 125 (S): C 173.250 173.250 173.042 0.208 RESID 125 (S): CA 57.259 57.259 59.616 -2.357 RESID 125 (S): CB 65.684 65.684 64.125 1.559 RESID 125 (S): H 8.809 8.809 8.600 0.209 RESID 126 (D): N 117.817 117.817 121.727 -3.910 RESID 126 (D): C 174.107 174.107 175.399 -1.292 RESID 126 (D): CA 54.593 54.593 53.722 0.871 RESID 126 (D): CB 38.726 38.726 41.325 -2.599 RESID 126 (D): H 9.035 9.035 8.836 0.199 RESID 127 (L): N 120.160 120.160 118.174 1.986 RESID 127 (L): C 176.726 176.726 175.497 1.229 RESID 127 (L): CA 54.371 54.371 55.648 -1.277 RESID 127 (L): CB 40.322 40.322 43.037 -2.715 RESID 127 (L): H 8.109 8.109 7.730 0.379 RESID 128 (S): N 120.909 120.909 114.426 6.483 RESID 128 (S): C 172.038 172.038 174.246 -2.208 RESID 128 (S): CA 57.120 57.120 59.312 -2.192 RESID 128 (S): CB 64.353 64.353 62.778 1.575 RESID 128 (S): H 9.499 9.499 8.092 1.407 RESID 129 (L): N 122.260 122.260 124.302 -2.042 RESID 129 (L): C 176.411 176.411 177.657 -1.246 RESID 129 (L): CA 53.839 53.839 55.650 -1.811 RESID 129 (L): CB 42.539 42.539 40.211 2.328 RESID 129 (L): H 8.182 8.182 8.560 -0.378 RESID 130 (K): N 122.490 122.490 125.617 -3.127 RESID 130 (K): C 176.754 176.754 176.269 0.485 RESID 130 (K): CA 55.042 55.042 56.163 -1.121 RESID 130 (K): CB 32.518 32.518 34.047 -1.529 RESID 130 (K): H 7.536 7.536 8.542 -1.006 RESID 131 (D): N 123.217 123.217 119.093 4.124 RESID 131 (D): C 175.998 175.998 175.981 0.017 RESID 131 (D): CA 54.460 54.460 54.590 -0.130 RESID 131 (D): CB 40.233 40.233 41.806 -1.573 RESID 131 (D): H 8.782 8.782 8.630 0.152 RESID 132 (S): N 115.445 115.445 114.434 1.011 RESID 132 (S): C 171.920 171.920 173.622 -1.702 RESID 132 (S): CA 55.790 55.790 57.949 -2.159 RESID 132 (S): CB 64.087 64.087 64.192 -0.105 RESID 132 (S): H 9.016 9.016 8.351 0.665 RESID 133 (W): N 124.389 124.389 125.784 -1.395 RESID 133 (W): C 178.243 178.243 175.086 3.157 RESID 133 (W): CA 55.309 55.309 54.247 1.062 RESID 133 (W): CB 31.401 31.401 31.048 0.353 RESID 133 (W): H 7.896 7.896 8.090 -0.194 RESID 134 (G): N 107.658 107.658 110.059 -2.401 RESID 134 (G): C 171.123 171.123 172.474 -1.351 RESID 134 (G): CA 44.750 44.750 45.384 -0.634 RESID 134 (G): H 8.896 8.896 8.294 0.602 RESID 135 (A): N 122.244 122.244 127.608 -5.364 RESID 135 (A): C 174.875 174.875 176.074 -1.199 RESID 135 (A): CA 51.141 51.141 50.952 0.189 RESID 135 (A): CB 19.306 19.306 20.623 -1.317 RESID 135 (A): H 8.946 8.946 8.607 0.339 RESID 136 (A): N 118.579 118.579 125.571 -6.992 RESID 136 (A): C 175.434 175.434 175.674 -0.240 RESID 136 (A): CA 49.494 49.494 51.518 -2.024 RESID 136 (A): CB 23.207 23.207 21.666 1.541 RESID 136 (A): H 8.111 8.111 8.310 -0.199 RESID 137 (G): N 105.005 105.005 107.211 -2.206 RESID 137 (G): C 171.300 171.300 173.929 -2.629 RESID 137 (G): CA 43.182 43.182 44.812 -1.629 RESID 137 (G): H 8.933 8.933 8.396 0.537 RESID 138 (Q): N 115.695 115.695 124.963 -9.268 RESID 138 (Q): CA 53.263 53.263 54.068 -0.805 RESID 138 (Q): H 8.559 8.559 8.482 0.077 RESID 140 (G): N 110.307 110.307 113.311 -3.004 RESID 140 (G): C 171.329 171.329 173.819 -2.490 RESID 140 (G): CA 44.617 44.617 44.411 0.206 RESID 140 (G): H 7.936 7.936 8.486 -0.550 RESID 141 (V): N 112.233 112.233 121.455 -9.222 RESID 141 (V): C 171.979 171.979 174.368 -2.389 RESID 141 (V): CA 59.914 59.914 59.828 0.086 RESID 141 (V): CB 33.937 33.937 33.921 0.016 RESID 141 (V): H 8.646 8.646 8.800 -0.154 RESID 142 (D): N 122.520 122.520 125.190 -2.670 RESID 142 (D): C 175.259 175.259 174.293 0.966 RESID 142 (D): CA 51.711 51.711 52.434 -0.723 RESID 142 (D): CB 43.780 43.780 45.579 -1.799 RESID 142 (D): H 7.402 7.402 8.069 -0.667 RESID 143 (Y): N 122.331 122.331 119.755 2.576 RESID 143 (Y): C 173.870 173.870 174.408 -0.538 RESID 143 (Y): CA 54.948 54.948 56.917 -1.969 RESID 143 (Y): CB 40.765 40.765 42.628 -1.863 RESID 143 (Y): H 9.396 9.396 8.883 0.513 RESID 144 (L): N 130.341 130.341 125.613 4.728 RESID 144 (L): C 174.786 174.786 176.049 -1.263 RESID 144 (L): CA 55.524 55.524 55.345 0.179 RESID 144 (L): CB 40.677 40.677 42.148 -1.471 RESID 144 (L): H 8.313 8.313 9.022 -0.709 RESID 145 (I): N 124.602 124.602 127.220 -2.618 RESID 145 (I): C 177.593 177.593 176.780 0.813 RESID 145 (I): CA 60.097 60.097 62.826 -2.729 RESID 145 (I): CB 36.864 36.864 38.790 -1.926 RESID 145 (I): H 8.809 8.809 8.472 0.337 RESID 146 (N): N 118.348 118.348 119.155 -0.807 RESID 146 (N): CA 51.318 51.318 52.705 -1.387 RESID 146 (N): CB 36.952 36.952 39.560 -2.608 RESID 146 (N): H 8.362 8.362 8.104 0.258 RESID 147 (R): N 113.940 113.940 119.551 -5.611 RESID 147 (R): C 176.470 176.470 175.601 0.869 RESID 147 (R): CA 58.584 58.584 58.242 0.341 RESID 147 (R): CB 28.705 28.705 30.623 -1.918 RESID 147 (R): H 8.072 8.072 8.813 -0.741 RESID 148 (D): N 112.938 112.938 116.020 -3.082 RESID 148 (D): C 174.373 174.373 173.909 0.464 RESID 148 (D): CA 54.327 54.327 53.829 0.498 RESID 148 (D): CB 42.628 42.628 41.551 1.077 RESID 148 (D): H 7.668 7.668 8.282 -0.614 RESID 149 (W): N 116.148 116.148 118.344 -2.196 RESID 149 (W): C 175.574 175.574 174.613 0.961 RESID 149 (W): CA 55.486 55.486 56.150 -0.664 RESID 149 (W): CB 31.720 31.720 31.585 0.135 RESID 149 (W): H 7.788 7.788 7.684 0.104 RESID 150 (L): N 118.106 118.106 121.474 -3.368 RESID 150 (L): C 175.141 175.141 175.246 -0.105 RESID 150 (L): CA 52.155 52.155 53.898 -1.743 RESID 150 (L): CB 44.401 44.401 46.032 -1.631 RESID 150 (L): H 9.306 9.306 9.066 0.240 RESID 151 (V): N 115.211 115.211 118.735 -3.524 RESID 151 (V): C 173.524 173.524 173.488 0.036 RESID 151 (V): CA 59.299 59.299 61.013 -1.714 RESID 151 (V): CB 33.849 33.849 36.059 -2.210 RESID 151 (V): H 9.293 9.293 8.626 0.667 RESID 152 (N): N 124.526 124.526 126.266 -1.740 RESID 152 (N): CA 51.755 51.755 52.770 -1.015 RESID 152 (N): CB 42.628 42.628 42.688 -0.060 RESID 152 (N): H 8.893 8.893 9.028 -0.135 RESID 153 (M): N 118.533 118.533 123.292 -4.759 RESID 153 (M): C 173.987 173.987 174.185 -0.198 RESID 153 (M): CA 54.017 54.017 55.508 -1.491 RESID 153 (M): CB 36.243 36.243 37.282 -1.039 RESID 153 (M): H 8.003 8.003 9.081 -1.078 RESID 154 (S): N 113.225 113.225 116.492 -3.267 RESID 154 (S): C 172.120 172.120 172.654 -0.534 RESID 154 (S): CA 56.550 56.550 57.047 -0.497 RESID 154 (S): CB 64.619 64.619 67.514 -2.895 RESID 154 (S): H 9.191 9.191 9.009 0.182 RESID 155 (V): N 119.543 119.543 118.798 0.745 RESID 155 (V): C 173.973 173.973 173.879 0.094 RESID 155 (V): CA 59.382 59.382 61.761 -2.379 RESID 155 (V): H 9.190 9.190 8.398 0.792 RESID 156 (W): N 124.596 124.596 126.351 -1.755 RESID 156 (W): C 175.237 175.237 175.599 -0.362 RESID 156 (W): CA 53.263 53.263 55.526 -2.263 RESID 156 (W): CB 33.228 33.228 30.778 2.450 RESID 156 (W): H 9.883 9.883 8.656 1.227 RESID 160 (I): N 123.211 123.211 118.860 4.351 RESID 160 (I): C 173.545 173.545 174.354 -0.809 RESID 160 (I): CA 60.269 60.269 59.617 0.652 RESID 160 (I): H 7.948 7.948 7.740 0.208 RESID 161 (D): N 128.357 128.357 127.437 0.920 RESID 161 (D): CA 52.421 52.421 52.950 -0.529 RESID 161 (D): CB 41.830 41.830 44.301 -2.471 RESID 161 (D): H 8.302 8.302 8.052 0.250 RESID 162 (T): N 117.472 117.472 115.799 1.673 RESID 162 (T): CA 57.259 57.259 61.194 -3.935 RESID 162 (T): CB 68.167 68.167 71.189 -3.022 RESID 162 (T): H 8.788 8.788 8.079 0.709 RESID 163 (T): N 120.189 120.189 116.088 4.101 RESID 163 (T): CA 60.629 60.629 61.028 -0.399 RESID 163 (T): CB 68.278 68.278 72.538 -4.260 RESID 163 (T): H 8.429 8.429 8.598 -0.169 RESID 164 (A): N 127.991 127.991 124.707 3.284 RESID 164 (A): C 174.993 174.993 174.912 0.081 RESID 164 (A): CA 49.190 49.190 50.856 -1.666 RESID 164 (A): CB 18.951 18.951 22.473 -3.522 RESID 164 (A): H 9.428 9.428 8.969 0.459 RESID 165 (N): N 122.214 122.214 121.726 0.488 RESID 165 (N): C 173.047 173.047 173.229 -0.182 RESID 165 (N): CA 51.141 51.141 53.323 -2.182 RESID 165 (N): CB 40.056 40.056 41.033 -0.977 RESID 165 (N): H 9.216 9.216 8.197 1.019 RESID 166 (Y): N 116.330 116.330 120.062 -3.732 RESID 166 (Y): C 172.260 172.260 173.164 -0.904 RESID 166 (Y): CA 55.397 55.397 55.511 -0.114 RESID 166 (Y): CB 37.662 37.662 41.321 -3.659 RESID 166 (Y): H 7.816 7.816 7.937 -0.121 RESID 167 (K): N 117.734 117.734 120.339 -2.605 RESID 167 (K): C 174.760 174.760 175.505 -0.745 RESID 167 (K): CA 53.751 53.751 54.303 -0.552 RESID 167 (K): CB 34.381 34.381 33.413 0.968 RESID 167 (K): H 9.100 9.100 8.440 0.660 RESID 168 (L): N 121.623 121.623 120.468 1.155 RESID 168 (L): C 177.877 177.877 177.291 0.586 RESID 168 (L): CA 52.509 52.509 54.327 -1.818 RESID 168 (L): CB 42.894 42.894 40.194 2.700 RESID 168 (L): H 8.372 8.372 7.993 0.379 RESID 169 (G): N 119.264 119.264 111.488 7.776 RESID 169 (G): C 175.602 175.602 174.869 0.733 RESID 169 (G): CA 46.257 46.257 45.015 1.242 RESID 169 (G): H 9.603 9.603 8.483 1.120 RESID 170 (G): N 104.659 104.659 105.170 -0.511 RESID 170 (G): C 172.570 172.570 173.183 -0.613 RESID 170 (G): CA 44.040 44.040 44.872 -0.832 RESID 170 (G): H 8.381 8.381 8.107 0.274 RESID 171 (A): N 123.570 123.570 123.063 0.507 RESID 171 (A): C 177.569 177.569 176.803 0.766 RESID 171 (A): CA 49.893 49.893 50.545 -0.652 RESID 171 (A): CB 18.330 18.330 19.803 -1.473 RESID 171 (A): H 7.650 7.650 7.794 -0.144 RESID 172 (Q): N 124.057 124.057 121.999 2.058 RESID 172 (Q): C 174.869 174.869 175.259 -0.390 RESID 172 (Q): CA 56.018 56.018 55.941 0.077 RESID 172 (Q): CB 28.173 28.173 27.406 0.767 RESID 172 (Q): H 8.840 8.840 8.590 0.250 RESID 173 (Q): N 124.328 124.328 126.119 -1.791 RESID 173 (Q): C 174.953 174.953 175.061 -0.108 RESID 173 (Q): CA 52.155 52.155 55.199 -3.044 RESID 173 (Q): CB 29.415 29.415 31.614 -2.199 RESID 173 (Q): H 9.023 9.023 8.388 0.635 RESID 174 (H): N 115.629 115.629 116.672 -1.043 RESID 174 (H): C 173.103 173.103 173.703 -0.600 RESID 174 (H): CA 53.446 53.446 55.320 -1.874 RESID 174 (H): CB 29.681 29.681 31.289 -1.608 RESID 174 (H): H 8.227 8.227 8.658 -0.431 RESID 175 (D): N 120.615 120.615 124.783 -4.168 RESID 175 (D): C 175.013 175.013 174.996 0.017 RESID 175 (D): CA 52.731 52.731 53.518 -0.787 RESID 175 (D): CB 45.111 45.111 44.659 0.452 RESID 175 (D): H 8.964 8.964 8.709 0.255 RESID 176 (S): N 118.175 118.175 119.888 -1.713 RESID 176 (S): C 173.496 173.496 174.027 -0.531 RESID 176 (S): CA 57.697 57.697 57.219 0.478 RESID 176 (S): CB 62.757 62.757 64.073 -1.316 RESID 176 (S): H 9.137 9.137 8.499 0.638 RESID 177 (V): N 123.737 123.737 125.373 -1.636 RESID 177 (V): C 173.398 173.398 175.210 -1.812 RESID 177 (V): CA 60.277 60.277 61.606 -1.329 RESID 177 (V): CB 32.518 32.518 32.882 -0.364 RESID 177 (V): H 8.492 8.492 8.445 0.047 RESID 178 (R): N 127.628 127.628 123.062 4.566 RESID 178 (R): C 175.097 175.097 175.281 -0.184 RESID 178 (R): CA 54.017 54.017 55.078 -1.061 RESID 178 (R): CB 29.149 29.149 32.930 -3.781 RESID 178 (R): H 8.513 8.513 8.319 0.194 RESID 182 (W): N 115.616 115.616 122.632 -7.016 RESID 182 (W): C 176.613 176.613 175.469 1.144 RESID 182 (W): CA 55.228 55.228 56.641 -1.413 RESID 182 (W): CB 31.809 31.809 29.995 1.814 RESID 182 (W): H 7.491 7.491 7.940 -0.449 RESID 183 (V): N 121.618 121.618 111.895 9.723 RESID 183 (V): CA 58.628 58.628 58.589 0.039 RESID 183 (V): CB 32.696 32.696 35.375 -2.679 RESID 183 (V): H 9.372 9.372 8.260 1.112 RESID 185 (M): N 129.032 129.032 125.478 3.554 RESID 185 (M): C 172.186 172.186 173.881 -1.695 RESID 185 (M): CA 53.091 53.091 54.966 -1.875 RESID 185 (M): CB 33.405 33.405 34.852 -1.447 RESID 185 (M): H 9.615 9.615 8.839 0.776 RESID 186 (F): N 124.085 124.085 121.791 2.294 RESID 186 (F): C 174.816 174.816 173.231 1.585 RESID 186 (F): CA 55.131 55.131 55.959 -0.828 RESID 186 (F): CB 40.588 40.588 41.886 -1.298 RESID 186 (F): H 7.976 7.976 8.227 -0.251 RESID 187 (S): N 116.369 116.369 115.635 0.734 RESID 187 (S): C 171.305 171.305 172.642 -1.337 RESID 187 (S): CA 57.348 57.348 58.012 -0.664 RESID 187 (S): CB 66.127 66.127 66.720 -0.593 RESID 187 (S): H 9.355 9.355 8.775 0.580 RESID 188 (A): N 119.248 119.248 122.326 -3.078 RESID 188 (A): C 175.996 175.996 176.372 -0.376 RESID 188 (A): CA 49.085 49.085 51.230 -2.145 RESID 188 (A): CB 21.079 21.079 20.593 0.486 RESID 188 (A): H 8.300 8.300 8.262 0.038 RESID 189 (G): N 104.914 104.914 106.079 -1.165 RESID 189 (G): C 170.650 170.650 172.532 -1.882 RESID 189 (G): CA 44.046 44.046 44.282 -0.236 RESID 189 (G): H 9.235 9.235 8.313 0.922 RESID 190 (Y): N 121.149 121.149 126.375 -5.226 RESID 190 (Y): C 173.608 173.608 174.961 -1.353 RESID 190 (Y): CA 55.131 55.131 56.301 -1.171 RESID 190 (Y): CB 42.362 42.362 43.519 -1.157 RESID 190 (Y): H 8.865 8.865 9.049 -0.184 RESID 191 (R): N 125.697 125.697 125.508 0.189 RESID 191 (R): CA 53.529 53.529 56.891 -3.362 RESID 191 (R): CB 29.947 29.947 30.139 -0.192 RESID 191 (R): H 7.469 7.469 8.806 -1.337 N HA C CA CB H RESID 3 (E): -3.712 ----- -0.082 -2.389 -2.913 -0.974 RESID 4 (A): -3.977 ----- 0.857 -0.302 -0.684 0.149 RESID 5 (G): 5.533 ----- -0.918 -1.821 ----- 1.277 RESID 6 (E): 2.792 ----- -0.847 -0.065 -0.081 0.166 RESID 7 (F): 2.338 ----- 0.483 -2.801 -0.546 0.151 RESID 8 (F): -4.901 ----- -2.197 -1.830 -3.100 -0.656 RESID 9 (M): -2.967 ----- -0.160 -2.800 1.279 -0.930 RESID 10 (R): -6.488 ----- 1.698 -1.471 -3.897 -0.523 RESID 11 (A): -4.031 ----- -0.239 -1.596 1.216 0.383 RESID 12 (G): -2.255 ----- -0.772 0.651 ----- 0.317 RESID 13 (S): -2.227 ----- -0.078 0.278 0.263 0.579 RESID 14 (A): -2.184 ----- ----- -1.623 -0.794 0.737 RESID 15 (T): -1.257 ----- 1.403 -1.434 0.627 0.941 RESID 16 (V): -0.778 ----- -0.388 -1.803 -2.203 0.477 RESID 17 (R): 0.566 ----- -0.274 -0.987 0.037 0.855 RESID 19 (T): 1.338 ----- ----- -0.116 -0.731 -0.035 RESID 20 (E): 1.554 ----- 1.725 -1.060 -2.063 0.180 RESID 21 (G): 0.336 ----- -0.347 -1.230 ----- -0.243 RESID 22 (A): 1.100 ----- -0.316 -2.141 -1.901 -1.453 RESID 23 (G): 0.302 ----- -0.093 0.046 ----- 0.188 RESID 24 (G): -1.580 ----- 0.222 -1.435 ----- 0.151 RESID 25 (T): 1.207 ----- -0.973 -0.966 -1.125 -0.074 RESID 26 (L): 2.208 ----- 0.465 -0.314 -2.380 0.586 RESID 27 (G): -0.316 ----- 0.378 -0.146 ----- 0.209 RESID 28 (S): 0.227 ----- ----- 0.153 -1.181 0.366 RESID 29 (L): -1.666 ----- 1.125 -1.369 -1.765 -0.525 RESID 30 (G): -4.377 ----- -0.390 -0.197 ----- -0.438 RESID 31 (G): -1.733 ----- -0.654 -0.436 ----- -0.228 RESID 32 (F): -3.590 ----- 0.413 -0.668 -0.356 0.644 RESID 33 (S): 0.843 ----- 0.444 -2.674 0.826 0.225 RESID 34 (V): 4.976 ----- ----- -1.383 -2.042 0.781 RESID 35 (T): -6.167 ----- ----- -1.349 0.357 0.552 RESID 36 (N): -4.278 ----- ----- -0.916 -2.412 0.224 RESID 37 (N): -2.814 ----- ----- 1.918 3.551 0.041 RESID 38 (T): 6.910 ----- ----- -0.908 0.177 -0.198 RESID 40 (L): -0.079 ----- ----- 0.106 -2.727 -1.437 RESID 41 (G): -0.382 ----- -0.671 -1.219 ----- 0.427 RESID 42 (L): 2.421 ----- 0.232 -1.495 -0.367 0.183 RESID 43 (T): -7.947 ----- 0.034 -1.756 0.046 0.202 RESID 44 (F): -6.768 ----- -1.316 -0.528 -0.727 -0.327 RESID 45 (T): -2.071 ----- -1.875 -1.355 -1.887 -1.224 RESID 46 (Y): -3.462 ----- 1.219 -1.824 -0.584 -0.154 RESID 47 (M): -0.079 ----- -0.274 -2.433 -8.056 -0.140 RESID 48 (A): 3.329 ----- 0.879 -2.232 -1.758 0.230 RESID 49 (T): -1.766 ----- -0.429 -4.277 2.752 -0.120 RESID 50 (D): -6.861 ----- 1.195 0.580 -1.334 0.468 RESID 51 (N): -6.134 ----- -2.408 1.571 2.144 -0.571 RESID 52 (I): -0.448 ----- 0.805 -1.123 -1.611 -0.159 RESID 53 (G): -0.210 ----- -0.389 -0.216 ----- -0.109 RESID 54 (V): -1.689 ----- -0.116 -1.502 -2.368 -0.186 RESID 55 (E): -2.958 ----- -0.799 -0.727 0.957 -0.097 RESID 56 (L): 0.369 ----- 0.422 -2.099 -0.851 0.424 RESID 57 (L): -0.737 ----- 0.015 -0.109 -2.480 0.256 RESID 58 (A): -1.280 ----- -2.024 -1.656 -1.673 0.749 RESID 59 (A): -4.036 ----- 0.300 -1.914 -1.399 -1.408 RESID 60 (T): -8.276 ----- -1.680 -1.098 -5.343 -0.693 RESID 62 (F): 8.638 ----- 0.586 1.149 -0.935 0.788 RESID 63 (R): -2.698 ----- -2.061 -1.262 0.753 -0.601 RESID 64 (H): -2.111 ----- ----- -3.016 ----- 0.542 RESID 66 (I): 3.442 ----- 0.914 -2.427 -2.863 0.464 RESID 67 (G): 0.048 ----- -0.737 -1.554 ----- 0.120 RESID 68 (T): -8.455 ----- 1.404 -1.286 0.018 0.052 RESID 69 (R): 1.195 ----- 1.226 -0.183 -1.997 0.045 RESID 70 (A): -1.511 ----- 1.251 -1.544 -1.047 0.598 RESID 71 (T): -0.751 ----- 0.594 -1.193 -2.075 -0.165 RESID 72 (G): -1.217 ----- 2.500 -1.224 ----- -0.190 RESID 73 (D): 2.425 ----- 2.432 1.359 -3.413 0.314 RESID 74 (I): -1.176 ----- 1.208 -2.254 5.292 0.628 RESID 75 (A): -5.528 ----- ----- -1.561 0.236 0.069 RESID 76 (T): -0.286 ----- -0.727 -1.134 -0.120 0.399 RESID 77 (V): -0.366 ----- 1.911 -2.318 -0.116 0.892 RESID 78 (H): -1.901 ----- -0.114 -2.559 -2.219 -0.805 RESID 79 (H): -5.281 ----- 1.066 0.841 0.763 -0.852 RESID 80 (L): 3.900 ----- 3.614 -2.323 2.379 -0.166 RESID 83 (T): -0.856 ----- -1.870 0.449 -0.130 -0.766 RESID 84 (L): 5.114 ----- 0.307 -1.787 -1.603 0.274 RESID 85 (M): -0.956 ----- 1.092 -1.933 -2.609 0.580 RESID 86 (A): -2.601 ----- 0.551 -0.939 -1.637 0.252 RESID 87 (Q): -7.924 ----- 1.040 -1.428 2.405 0.469 RESID 88 (W): -8.855 ----- 1.261 -0.858 -3.142 1.204 RESID 89 (Y): 4.180 ----- 3.653 -0.934 ----- 1.334 RESID 90 (F): -3.338 ----- 1.236 1.081 -2.050 0.849 RESID 91 (G): 2.041 ----- -0.200 -0.937 ----- 1.681 RESID 92 (D): 0.898 ----- 1.674 -3.833 0.031 0.533 RESID 93 (A): -4.541 ----- 2.994 1.197 -4.499 0.557 RESID 94 (S): -0.207 ----- 1.353 0.374 -0.712 0.395 RESID 95 (S): 6.962 ----- ----- -1.193 0.320 -0.360 RESID 96 (K): 4.229 ----- ----- -1.851 -1.942 1.289 RESID 97 (F): -0.071 ----- ----- -0.278 1.178 0.577 RESID 98 (R): -1.437 ----- -1.420 -1.194 0.103 0.488 RESID 100 (Y): -0.623 ----- -1.642 -0.772 2.393 0.778 RESID 101 (V): -11.056 ----- -1.824 -3.777 4.797 1.033 RESID 102 (G): -5.435 ----- -0.745 0.594 ----- -0.048 RESID 103 (A): -0.568 ----- 0.098 -1.170 -0.393 0.708 RESID 104 (G): -3.368 ----- -0.579 3.200 ----- 0.121 RESID 105 (I): -5.857 ----- -1.184 -1.474 0.062 -0.212 RESID 106 (N): -3.530 ----- -2.791 -0.088 2.115 1.133 RESID 107 (Y): 5.166 ----- -1.760 -0.408 1.929 0.739 RESID 108 (T): 1.216 ----- -1.890 0.177 -1.111 -0.072 RESID 109 (T): 2.373 ----- -3.074 -2.895 ----- -0.476 RESID 112 (D): 2.290 ----- 1.468 0.049 -4.878 0.924 RESID 113 (N): -3.276 ----- 0.083 -3.094 -0.131 -0.372 RESID 114 (G): -6.154 ----- -3.032 -0.991 ----- -0.165 RESID 115 (F): -7.150 ----- 1.882 -2.037 0.490 0.388 RESID 116 (N): -4.552 ----- 0.688 -2.739 -4.222 0.818 RESID 117 (D): -2.502 ----- 0.327 -0.798 -2.164 -0.112 RESID 118 (H): 0.627 ----- 0.603 -1.740 -3.583 -0.139 RESID 119 (G): 0.707 ----- -0.813 -0.343 ----- 0.047 RESID 120 (K): 0.409 ----- 2.386 -0.248 -1.055 0.672 RESID 121 (E): 2.265 ----- 0.748 -0.448 -1.778 0.526 RESID 122 (A): 0.351 ----- -0.870 0.162 -2.335 0.070 RESID 123 (G): -3.472 ----- 1.168 -1.917 ----- -0.099 RESID 124 (L): 8.517 ----- 0.402 0.459 -7.128 -0.289 RESID 125 (S): -0.325 ----- 0.208 -2.357 1.559 0.209 RESID 126 (D): -3.910 ----- -1.292 0.871 -2.599 0.199 RESID 127 (L): 1.986 ----- 1.229 -1.277 -2.715 0.379 RESID 128 (S): 6.483 ----- -2.208 -2.192 1.575 1.407 RESID 129 (L): -2.042 ----- -1.246 -1.811 2.328 -0.378 RESID 130 (K): -3.127 ----- 0.485 -1.121 -1.529 -1.006 RESID 131 (D): 4.124 ----- 0.017 -0.130 -1.573 0.152 RESID 132 (S): 1.011 ----- -1.702 -2.159 -0.105 0.665 RESID 133 (W): -1.395 ----- 3.157 1.062 0.353 -0.194 RESID 134 (G): -2.401 ----- -1.351 -0.634 ----- 0.602 RESID 135 (A): -5.364 ----- -1.199 0.189 -1.317 0.339 RESID 136 (A): -6.992 ----- -0.240 -2.024 1.541 -0.199 RESID 137 (G): -2.206 ----- -2.629 -1.629 ----- 0.537 RESID 138 (Q): -9.268 ----- ----- -0.805 ----- 0.077 RESID 140 (G): -3.004 ----- -2.490 0.206 ----- -0.550 RESID 141 (V): -9.222 ----- -2.389 0.086 0.016 -0.154 RESID 142 (D): -2.670 ----- 0.966 -0.723 -1.799 -0.667 RESID 143 (Y): 2.576 ----- -0.538 -1.969 -1.863 0.513 RESID 144 (L): 4.728 ----- -1.263 0.179 -1.471 -0.709 RESID 145 (I): -2.618 ----- 0.813 -2.729 -1.926 0.337 RESID 146 (N): -0.807 ----- ----- -1.387 -2.608 0.258 RESID 147 (R): -5.611 ----- 0.869 0.341 -1.918 -0.741 RESID 148 (D): -3.082 ----- 0.464 0.498 1.077 -0.614 RESID 149 (W): -2.196 ----- 0.961 -0.664 0.135 0.104 RESID 150 (L): -3.368 ----- -0.105 -1.743 -1.631 0.240 RESID 151 (V): -3.524 ----- 0.036 -1.714 -2.210 0.667 RESID 152 (N): -1.740 ----- ----- -1.015 -0.060 -0.135 RESID 153 (M): -4.759 ----- -0.198 -1.491 -1.039 -1.078 RESID 154 (S): -3.267 ----- -0.534 -0.497 -2.895 0.182 RESID 155 (V): 0.745 ----- 0.094 -2.379 ----- 0.792 RESID 156 (W): -1.755 ----- -0.362 -2.263 2.450 1.227 RESID 160 (I): 4.351 ----- -0.809 0.652 ----- 0.208 RESID 161 (D): 0.920 ----- ----- -0.529 -2.471 0.250 RESID 162 (T): 1.673 ----- ----- -3.935 -3.022 0.709 RESID 163 (T): 4.101 ----- ----- -0.399 -4.260 -0.169 RESID 164 (A): 3.284 ----- 0.081 -1.666 -3.522 0.459 RESID 165 (N): 0.488 ----- -0.182 -2.182 -0.977 1.019 RESID 166 (Y): -3.732 ----- -0.904 -0.114 -3.659 -0.121 RESID 167 (K): -2.605 ----- -0.745 -0.552 0.968 0.660 RESID 168 (L): 1.155 ----- 0.586 -1.818 2.700 0.379 RESID 169 (G): 7.776 ----- 0.733 1.242 ----- 1.120 RESID 170 (G): -0.511 ----- -0.613 -0.832 ----- 0.274 RESID 171 (A): 0.507 ----- 0.766 -0.652 -1.473 -0.144 RESID 172 (Q): 2.058 ----- -0.390 0.077 0.767 0.250 RESID 173 (Q): -1.791 ----- -0.108 -3.044 -2.199 0.635 RESID 174 (H): -1.043 ----- -0.600 -1.874 -1.608 -0.431 RESID 175 (D): -4.168 ----- 0.017 -0.787 0.452 0.255 RESID 176 (S): -1.713 ----- -0.531 0.478 -1.316 0.638 RESID 177 (V): -1.636 ----- -1.812 -1.329 -0.364 0.047 RESID 178 (R): 4.566 ----- -0.184 -1.061 -3.781 0.194 RESID 182 (W): -7.016 ----- 1.144 -1.413 1.814 -0.449 RESID 183 (V): 9.723 ----- ----- 0.039 -2.679 1.112 RESID 185 (M): 3.554 ----- -1.695 -1.875 -1.447 0.776 RESID 186 (F): 2.294 ----- 1.585 -0.828 -1.298 -0.251 RESID 187 (S): 0.734 ----- -1.337 -0.664 -0.593 0.580 RESID 188 (A): -3.078 ----- -0.376 -2.145 0.486 0.038 RESID 189 (G): -1.165 ----- -1.882 -0.236 ----- 0.922 RESID 190 (Y): -5.226 ----- -1.353 -1.171 -1.157 -0.184 RESID 191 (R): 0.189 ----- ----- -3.362 -0.192 -1.337 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 173 Average Difference: 1.018 +/- 3.787 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: 1.320 ppm Count: 151 Average Difference: 0.078 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 173 Average Difference: 1.044 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 2.291 ppm Count: 143 Average Difference: 0.974 +/- 2.081 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 173 Average Difference: -0.160 +/- 0.589 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 119.522 -0.308 RESID 2 (H): C 171.081 171.081 174.142 -3.061 RESID 2 (H): CA 52.288 52.288 55.954 -3.666 RESID 2 (H): CB 23.296 23.296 30.149 -6.853 RESID 2 (H): H 8.422 8.422 8.586 -0.164 RESID 3 (E): N 113.500 113.500 118.040 -4.540 RESID 3 (E): C 174.619 174.619 175.130 -0.511 RESID 3 (E): CA 53.662 53.662 54.743 -1.081 RESID 3 (E): CB 29.415 29.415 32.886 -3.471 RESID 3 (E): H 6.642 6.642 7.619 -0.977 RESID 4 (A): N 120.680 120.680 123.518 -2.838 RESID 4 (A): C 178.439 178.439 177.767 0.672 RESID 4 (A): CA 52.376 52.376 52.750 -0.374 RESID 4 (A): CB 17.443 17.443 18.084 -0.641 RESID 4 (A): H 8.701 8.701 8.494 0.207 RESID 5 (G): N 112.786 112.786 108.773 4.013 RESID 5 (G): C 173.309 173.309 173.418 -0.109 RESID 5 (G): CA 43.553 43.553 44.706 -1.153 RESID 5 (G): H 9.294 9.294 8.339 0.955 RESID 6 (E): N 121.755 121.755 121.300 0.455 RESID 6 (E): C 173.693 173.693 174.801 -1.108 RESID 6 (E): CA 56.018 56.018 55.848 0.170 RESID 6 (E): CB 31.188 31.188 29.917 1.271 RESID 6 (E): H 7.955 7.955 8.011 -0.056 RESID 7 (F): N 124.802 124.802 124.624 0.178 RESID 7 (F): C 174.039 174.039 174.853 -0.814 RESID 7 (F): CA 54.333 54.333 54.642 -0.309 RESID 7 (F): CB 41.741 41.741 40.108 1.633 RESID 7 (F): H 8.648 8.648 8.324 0.324 RESID 8 (F): N 121.132 121.132 121.457 -0.325 RESID 8 (F): C 171.861 171.861 173.220 -1.359 RESID 8 (F): CA 54.549 54.549 55.679 -1.130 RESID 8 (F): CB 40.677 40.677 42.812 -2.135 RESID 8 (F): H 8.574 8.574 8.988 -0.414 RESID 9 (M): N 120.391 120.391 118.179 2.212 RESID 9 (M): C 174.166 174.166 174.296 -0.130 RESID 9 (M): CA 52.199 52.199 54.147 -1.948 RESID 9 (M): CB 37.307 37.307 36.638 0.669 RESID 9 (M): H 8.541 8.541 9.404 -0.863 RESID 10 (R): N 117.892 117.892 118.853 -0.961 RESID 10 (R): C 175.289 175.289 173.683 1.606 RESID 10 (R): CA 53.446 53.446 54.298 -0.852 RESID 10 (R): CB 31.366 31.366 34.539 -3.174 RESID 10 (R): H 8.357 8.357 8.723 -0.366 RESID 11 (A): N 119.664 119.664 124.215 -4.551 RESID 11 (A): C 176.057 176.057 177.176 -1.119 RESID 11 (A): CA 49.632 49.632 51.902 -2.270 RESID 11 (A): CB 21.518 21.518 19.885 1.633 RESID 11 (A): H 9.154 9.154 8.382 0.772 RESID 12 (G): N 106.262 106.262 109.082 -2.820 RESID 12 (G): C 172.068 172.068 173.875 -1.807 RESID 12 (G): CA 45.149 45.149 45.089 0.060 RESID 12 (G): H 8.655 8.655 8.367 0.288 RESID 13 (S): N 116.893 116.893 122.488 -5.595 RESID 13 (S): C 173.604 173.604 172.046 1.558 RESID 13 (S): CA 56.367 56.367 58.105 -1.738 RESID 13 (S): CB 64.087 64.087 63.396 0.691 RESID 13 (S): H 8.644 8.644 8.571 0.073 RESID 14 (A): N 125.234 125.234 125.988 -0.754 RESID 14 (A): CA 49.627 49.627 50.157 -0.531 RESID 14 (A): CB 18.330 18.330 21.569 -3.239 RESID 14 (A): H 9.120 9.120 7.970 1.150 RESID 15 (T): N 121.303 121.303 116.653 4.650 RESID 15 (T): C 175.230 175.230 174.475 0.755 RESID 15 (T): CA 60.895 60.895 60.689 0.206 RESID 15 (T): CB 70.029 70.029 69.602 0.427 RESID 15 (T): H 9.351 9.351 8.797 0.554 RESID 16 (V): N 126.781 126.781 122.882 3.899 RESID 16 (V): C 174.432 174.432 175.705 -1.273 RESID 16 (V): CA 60.806 60.806 62.169 -1.363 RESID 16 (V): CB 30.922 30.922 32.125 -1.203 RESID 16 (V): H 9.110 9.110 8.565 0.545 RESID 17 (R): N 129.806 129.806 125.558 4.248 RESID 17 (R): C 173.440 173.440 173.884 -0.444 RESID 17 (R): CA 51.407 51.407 55.146 -3.739 RESID 17 (R): CB 30.302 30.302 29.795 0.507 RESID 17 (R): H 9.325 9.325 8.391 0.934 RESID 19 (T): N 114.402 114.402 110.115 4.287 RESID 19 (T): CA 61.022 61.022 62.728 -1.706 RESID 19 (T): CB 69.142 69.142 69.061 0.081 RESID 19 (T): H 8.021 8.021 7.603 0.418 RESID 20 (E): N 123.598 123.598 119.904 3.694 RESID 20 (E): C 177.007 177.007 176.114 0.893 RESID 20 (E): CA 55.480 55.480 55.471 0.009 RESID 20 (E): CB 28.794 28.794 31.346 -2.552 RESID 20 (E): H 8.601 8.601 8.451 0.150 RESID 21 (G): N 110.237 110.237 108.173 2.064 RESID 21 (G): C 174.077 174.077 173.235 0.842 RESID 21 (G): CA 44.661 44.661 45.589 -0.928 RESID 21 (G): H 8.530 8.530 8.401 0.129 RESID 22 (A): N 123.476 123.476 123.371 0.105 RESID 22 (A): C 178.158 178.158 176.734 1.424 RESID 22 (A): CA 51.755 51.755 52.036 -0.281 RESID 22 (A): CB 17.778 17.778 19.414 -1.636 RESID 22 (A): H 8.279 8.279 8.312 -0.033 RESID 23 (G): N 107.265 107.265 108.752 -1.487 RESID 23 (G): C 174.727 174.727 174.202 0.525 RESID 23 (G): CA 44.440 44.440 45.605 -1.165 RESID 23 (G): H 8.452 8.452 8.181 0.271 RESID 24 (G): N 108.306 108.306 109.975 -1.669 RESID 24 (G): C 174.786 174.786 174.291 0.495 RESID 24 (G): CA 44.440 44.440 45.370 -0.930 RESID 24 (G): H 8.221 8.221 7.876 0.345 RESID 25 (T): N 114.381 114.381 114.309 0.072 RESID 25 (T): C 175.170 175.170 174.439 0.731 RESID 25 (T): CA 61.599 61.599 62.131 -0.532 RESID 25 (T): CB 68.521 68.521 69.162 -0.641 RESID 25 (T): H 8.213 8.213 8.317 -0.104 RESID 26 (L): N 123.038 123.038 120.879 2.159 RESID 26 (L): C 177.918 177.918 175.943 1.975 RESID 26 (L): CA 54.682 54.682 56.035 -1.353 RESID 26 (L): CB 40.145 40.145 40.846 -0.702 RESID 26 (L): H 8.425 8.425 8.459 -0.034 RESID 27 (G): N 108.786 108.786 110.872 -2.086 RESID 27 (G): C 175.023 175.023 173.420 1.603 RESID 27 (G): CA 44.839 44.839 45.232 -0.393 RESID 27 (G): H 8.260 8.260 8.208 0.052 RESID 28 (S): N 116.175 116.175 116.926 -0.751 RESID 28 (S): CA 58.140 58.140 58.571 -0.431 RESID 28 (S): CB 62.846 62.846 63.197 -0.351 RESID 28 (S): H 8.330 8.330 8.203 0.127 RESID 29 (L): N 122.260 122.260 122.156 0.104 RESID 29 (L): C 177.512 177.512 175.419 2.093 RESID 29 (L): CA 54.416 54.416 54.818 -0.402 RESID 29 (L): CB 40.322 40.322 43.016 -2.694 RESID 29 (L): H 8.157 8.157 8.087 0.070 RESID 30 (G): N 107.575 107.575 106.700 0.875 RESID 30 (G): C 174.225 174.225 174.606 -0.381 RESID 30 (G): CA 44.528 44.528 44.505 0.023 RESID 30 (G): H 8.144 8.144 8.810 -0.666 RESID 31 (G): N 107.996 107.996 107.248 0.748 RESID 31 (G): C 173.664 173.664 172.602 1.062 RESID 31 (G): CA 44.218 44.218 44.628 -0.410 RESID 31 (G): H 8.044 8.044 7.839 0.205 RESID 32 (F): N 119.248 119.248 122.091 -2.843 RESID 32 (F): C 175.495 175.495 173.581 1.914 RESID 32 (F): CA 56.373 56.373 57.631 -1.258 RESID 32 (F): CB 39.258 39.258 41.948 -2.690 RESID 32 (F): H 8.181 8.181 8.213 -0.032 RESID 33 (S): N 117.720 117.720 119.357 -1.637 RESID 33 (S): C 173.368 173.368 172.146 1.222 RESID 33 (S): CA 55.746 55.746 57.794 -2.047 RESID 33 (S): CB 64.265 64.265 65.842 -1.577 RESID 33 (S): H 8.771 8.771 8.148 0.623 RESID 34 (V): N 123.007 123.007 121.013 1.994 RESID 34 (V): CA 59.426 59.426 60.657 -1.231 RESID 34 (V): CB 32.785 32.785 35.090 -2.305 RESID 34 (V): H 8.525 8.525 8.472 0.053 RESID 35 (T): N 115.459 115.459 118.353 -2.894 RESID 35 (T): CA 61.200 61.200 61.727 -0.527 RESID 35 (T): CB 69.851 69.851 67.970 1.881 RESID 35 (T): H 8.147 8.147 8.461 -0.314 RESID 36 (N): N 118.274 118.274 119.110 -0.836 RESID 36 (N): CA 51.407 51.407 52.958 -1.551 RESID 36 (N): CB 38.105 38.105 40.910 -2.805 RESID 36 (N): H 8.719 8.719 8.030 0.689 RESID 37 (N): N 115.657 115.657 115.773 -0.116 RESID 37 (N): CA 54.865 54.865 53.061 1.804 RESID 37 (N): CB 44.312 44.312 41.316 2.996 RESID 37 (N): H 8.432 8.432 8.477 -0.045 RESID 38 (T): N 122.444 122.444 111.869 10.575 RESID 38 (T): CA 61.288 61.288 61.891 -0.603 RESID 38 (T): CB 69.142 69.142 68.049 1.093 RESID 38 (T): H 8.095 8.095 8.527 -0.432 RESID 40 (L): N 120.457 120.457 112.423 8.034 RESID 40 (L): CA 54.327 54.327 53.485 0.842 RESID 40 (L): CB 41.218 41.218 45.157 -3.939 RESID 40 (L): H 6.902 6.902 7.996 -1.094 RESID 41 (G): N 111.223 111.223 106.171 5.052 RESID 41 (G): C 171.034 171.034 172.519 -1.485 RESID 41 (G): CA 42.843 42.843 45.551 -2.708 RESID 41 (G): H 8.978 8.978 8.148 0.830 RESID 42 (L): N 122.123 122.123 120.379 1.744 RESID 42 (L): C 175.350 175.350 174.968 0.382 RESID 42 (L): CA 52.155 52.155 54.614 -2.459 RESID 42 (L): CB 45.377 45.377 47.174 -1.797 RESID 42 (L): H 8.679 8.679 8.730 -0.051 RESID 43 (T): N 109.917 109.917 117.107 -7.190 RESID 43 (T): C 173.516 173.516 173.532 -0.016 RESID 43 (T): CA 58.057 58.057 61.147 -3.090 RESID 43 (T): CB 70.029 70.029 71.228 -1.198 RESID 43 (T): H 8.792 8.792 8.872 -0.080 RESID 44 (F): N 118.699 118.699 125.046 -6.347 RESID 44 (F): C 173.917 173.917 174.447 -0.530 RESID 44 (F): CA 55.480 55.480 56.573 -1.093 RESID 44 (F): CB 40.765 40.765 43.376 -2.611 RESID 44 (F): H 8.566 8.566 9.266 -0.700 RESID 45 (T): N 118.229 118.229 117.545 0.684 RESID 45 (T): C 170.886 170.886 172.598 -1.712 RESID 45 (T): CA 60.097 60.097 61.459 -1.363 RESID 45 (T): CB 68.433 68.433 70.970 -2.537 RESID 45 (T): H 7.903 7.903 8.774 -0.871 RESID 46 (Y): N 124.450 124.450 120.959 3.491 RESID 46 (Y): C 174.254 174.254 173.236 1.018 RESID 46 (Y): CA 54.150 54.150 55.563 -1.413 RESID 46 (Y): CB 42.273 42.273 40.982 1.291 RESID 46 (Y): H 8.941 8.941 8.688 0.253 RESID 47 (M): N 123.598 123.598 121.991 1.607 RESID 47 (M): C 175.082 175.082 176.414 -1.332 RESID 47 (M): CA 50.425 50.425 54.788 -4.363 RESID 47 (M): CB 26.222 26.222 35.208 -8.986 RESID 47 (M): H 7.798 7.798 8.892 -1.094 RESID 48 (A): N 129.975 129.975 128.054 1.921 RESID 48 (A): C 178.568 178.568 177.284 1.284 RESID 48 (A): CA 53.305 53.305 54.172 -0.867 RESID 48 (A): CB 17.712 17.712 19.819 -2.107 RESID 48 (A): H 8.717 8.717 8.886 -0.169 RESID 49 (T): N 106.011 106.011 111.138 -5.127 RESID 49 (T): C 171.950 171.950 172.643 -0.693 RESID 49 (T): CA 57.786 57.786 62.622 -4.836 RESID 49 (T): CB 70.535 70.535 68.550 1.985 RESID 49 (T): H 8.072 8.072 8.256 -0.184 RESID 50 (D): N 114.062 114.062 124.077 -10.015 RESID 50 (D): C 175.318 175.318 175.368 -0.050 RESID 50 (D): CA 54.776 54.776 54.450 0.326 RESID 50 (D): CB 39.790 39.790 40.942 -1.152 RESID 50 (D): H 8.390 8.390 8.680 -0.290 RESID 51 (N): N 111.850 111.850 115.906 -4.056 RESID 51 (N): C 171.684 171.684 173.281 -1.597 RESID 51 (N): CA 54.416 54.416 54.513 -0.097 RESID 51 (N): CB 40.233 40.233 38.038 2.195 RESID 51 (N): H 7.887 7.887 8.525 -0.638 RESID 52 (I): N 118.929 118.929 115.910 3.019 RESID 52 (I): C 175.495 175.495 173.672 1.823 RESID 52 (I): CA 59.648 59.648 59.110 0.538 RESID 52 (I): CB 37.484 37.484 41.239 -3.755 RESID 52 (I): H 7.707 7.707 7.574 0.133 RESID 53 (G): N 114.998 114.998 113.862 1.136 RESID 53 (G): C 171.536 171.536 171.628 -0.092 RESID 53 (G): CA 42.932 42.932 44.716 -1.784 RESID 53 (G): H 8.678 8.678 8.675 0.003 RESID 54 (V): N 118.327 118.327 118.654 -0.327 RESID 54 (V): C 173.309 173.309 173.839 -0.530 RESID 54 (V): CA 59.648 59.648 60.297 -0.650 RESID 54 (V): CB 32.873 32.873 35.336 -2.463 RESID 54 (V): H 8.734 8.734 8.285 0.449 RESID 55 (E): N 126.907 126.907 124.358 2.549 RESID 55 (E): C 173.575 173.575 174.380 -0.805 RESID 55 (E): CA 53.269 53.269 53.862 -0.593 RESID 55 (E): CB 34.727 34.727 33.580 1.147 RESID 55 (E): H 9.084 9.084 9.281 -0.197 RESID 56 (L): N 126.739 126.739 123.122 3.617 RESID 56 (L): C 174.786 174.786 175.151 -0.365 RESID 56 (L): CA 51.933 51.933 54.098 -2.165 RESID 56 (L): CB 45.022 45.022 45.921 -0.899 RESID 56 (L): H 9.168 9.168 9.048 0.120 RESID 57 (L): N 127.189 127.189 125.803 1.386 RESID 57 (L): C 174.579 174.579 174.448 0.131 RESID 57 (L): CA 53.091 53.091 53.642 -0.551 RESID 57 (L): CB 43.160 43.160 45.803 -2.643 RESID 57 (L): H 9.174 9.174 8.803 0.371 RESID 58 (A): N 125.061 125.061 126.857 -1.796 RESID 58 (A): C 172.925 172.925 175.312 -2.387 RESID 58 (A): CA 48.924 48.924 51.056 -2.132 RESID 58 (A): CB 21.079 21.079 22.632 -1.553 RESID 58 (A): H 9.435 9.435 8.641 0.794 RESID 59 (A): N 116.911 116.911 124.995 -8.084 RESID 59 (A): C 176.248 176.248 176.464 -0.216 RESID 59 (A): CA 50.071 50.071 51.100 -1.029 RESID 59 (A): CB 19.659 19.659 21.194 -1.535 RESID 59 (A): H 6.833 6.833 8.120 -1.287 RESID 60 (T): N 105.771 105.771 114.458 -8.687 RESID 60 (T): C 170.975 170.975 173.789 -2.814 RESID 60 (T): CA 59.515 59.515 61.414 -1.899 RESID 60 (T): CB 63.487 63.487 68.416 -4.929 RESID 60 (T): H 7.718 7.718 8.262 -0.544 RESID 62 (F): N 122.473 122.473 114.688 7.785 RESID 62 (F): C 174.934 174.934 175.075 -0.141 RESID 62 (F): CA 56.721 56.721 57.771 -1.050 RESID 62 (F): CB 39.613 39.613 38.952 0.661 RESID 62 (F): H 8.251 8.251 8.216 0.035 RESID 63 (R): N 118.016 118.016 126.335 -8.319 RESID 63 (R): C 174.423 174.423 174.020 0.403 RESID 63 (R): CA 52.648 52.648 55.856 -3.208 RESID 63 (R): CB 31.898 31.898 33.755 -1.857 RESID 63 (R): H 7.378 7.378 8.183 -0.805 RESID 64 (H): N 120.040 120.040 122.496 -2.456 RESID 64 (H): CA 52.953 52.953 56.194 -3.240 RESID 64 (H): H 8.588 8.588 8.459 0.129 RESID 66 (I): N 122.668 122.668 124.529 -1.861 RESID 66 (I): C 175.141 175.141 175.943 -0.802 RESID 66 (I): CA 57.963 57.963 61.658 -3.695 RESID 66 (I): CB 38.637 38.637 39.383 -0.745 RESID 66 (I): H 8.726 8.726 8.428 0.298 RESID 67 (G): N 114.948 114.948 114.123 0.825 RESID 67 (G): C 172.570 172.570 173.118 -0.548 RESID 67 (G): CA 44.129 44.129 45.126 -0.997 RESID 67 (G): H 8.780 8.780 8.603 0.177 RESID 68 (T): N 106.079 106.079 113.868 -7.789 RESID 68 (T): C 175.574 175.574 175.357 0.217 RESID 68 (T): CA 58.672 58.672 60.750 -2.078 RESID 68 (T): CB 71.270 71.270 70.838 0.432 RESID 68 (T): H 7.431 7.431 7.634 -0.203 RESID 69 (R): N 122.303 122.303 125.879 -3.576 RESID 69 (R): C 178.298 178.298 176.964 1.334 RESID 69 (R): CA 58.229 58.229 58.159 0.070 RESID 69 (R): CB 28.173 28.173 30.119 -1.946 RESID 69 (R): H 8.783 8.783 8.788 -0.005 RESID 70 (A): N 117.681 117.681 121.356 -3.675 RESID 70 (A): C 179.281 179.281 178.672 0.609 RESID 70 (A): CA 53.269 53.269 54.604 -1.335 RESID 70 (A): CB 17.975 17.975 18.791 -0.816 RESID 70 (A): H 8.262 8.262 7.655 0.607 RESID 71 (T): N 105.486 105.486 108.576 -3.090 RESID 71 (T): C 176.136 176.136 175.077 1.059 RESID 71 (T): CA 60.895 60.895 61.861 -0.966 RESID 71 (T): CB 70.383 70.383 70.728 -0.345 RESID 71 (T): H 7.473 7.473 7.773 -0.300 RESID 72 (G): N 111.099 111.099 111.025 0.074 RESID 72 (G): C 175.052 175.052 172.165 2.887 RESID 72 (G): CA 44.046 44.046 45.031 -0.985 RESID 72 (G): H 8.194 8.194 8.399 -0.205 RESID 73 (D): N 121.919 121.919 119.526 2.393 RESID 73 (D): C 177.889 177.889 174.844 3.045 RESID 73 (D): CA 55.042 55.042 53.518 1.524 RESID 73 (D): CB 39.524 39.524 42.590 -3.066 RESID 73 (D): H 8.668 8.668 7.954 0.714 RESID 74 (I): N 117.113 117.113 119.126 -2.013 RESID 74 (I): C 175.013 175.013 174.740 0.273 RESID 74 (I): CA 59.914 59.914 62.074 -2.159 RESID 74 (I): CB 41.297 41.297 35.623 5.674 RESID 74 (I): H 9.327 9.327 8.646 0.681 RESID 75 (A): N 121.329 121.329 130.256 -8.927 RESID 75 (A): CA 50.425 50.425 51.334 -0.909 RESID 75 (A): CB 21.523 21.523 22.197 -0.674 RESID 75 (A): H 8.086 8.086 8.064 0.022 RESID 76 (T): N 116.168 116.168 115.682 0.486 RESID 76 (T): C 173.043 173.043 173.416 -0.373 RESID 76 (T): CA 60.540 60.540 61.763 -1.223 RESID 76 (T): CB 69.674 69.674 69.375 0.299 RESID 76 (T): H 8.539 8.539 8.258 0.281 RESID 77 (V): N 117.996 117.996 124.162 -6.166 RESID 77 (V): C 174.964 174.964 173.756 1.208 RESID 77 (V): CA 57.348 57.348 61.432 -4.084 RESID 77 (V): CB 34.026 34.026 34.728 -0.702 RESID 77 (V): H 8.578 8.578 8.230 0.348 RESID 78 (H): N 116.541 116.541 124.773 -8.232 RESID 78 (H): C 173.634 173.634 172.838 0.796 RESID 78 (H): CA 52.825 52.825 54.694 -1.869 RESID 78 (H): CB 29.947 29.947 32.362 -2.415 RESID 78 (H): H 7.822 7.822 8.290 -0.468 RESID 79 (H): N 113.176 113.176 117.024 -3.848 RESID 79 (H): C 173.841 173.841 172.256 1.585 RESID 79 (H): CA 54.416 54.416 53.926 0.490 RESID 79 (H): CB 34.026 34.026 31.906 2.120 RESID 79 (H): H 7.912 7.912 7.693 0.219 RESID 80 (L): N 118.153 118.153 121.962 -3.809 RESID 80 (L): C 177.821 177.821 176.418 1.403 RESID 80 (L): CA 50.159 50.159 51.778 -1.619 RESID 80 (L): CB 46.263 46.263 43.183 3.080 RESID 80 (L): H 8.205 8.205 8.670 -0.465 RESID 83 (T): N 115.326 115.326 115.468 -0.142 RESID 83 (T): C 171.362 171.362 172.939 -1.577 RESID 83 (T): CA 60.540 60.540 59.792 0.748 RESID 83 (T): CB 72.068 72.068 72.202 -0.134 RESID 83 (T): H 7.688 7.688 8.658 -0.970 RESID 84 (L): N 129.848 129.848 124.163 5.685 RESID 84 (L): C 174.373 174.373 175.065 -0.692 RESID 84 (L): CA 52.421 52.421 54.536 -2.115 RESID 84 (L): CB 44.756 44.756 45.753 -0.997 RESID 84 (L): H 9.013 9.013 8.768 0.245 RESID 85 (M): N 121.374 121.374 121.764 -0.390 RESID 85 (M): C 175.407 175.407 174.148 1.259 RESID 85 (M): CA 52.421 52.421 54.370 -1.949 RESID 85 (M): CB 34.558 34.558 36.829 -2.271 RESID 85 (M): H 9.823 9.823 9.044 0.779 RESID 86 (A): N 123.689 123.689 125.868 -2.179 RESID 86 (A): C 176.205 176.205 175.748 0.457 RESID 86 (A): CA 49.805 49.805 50.630 -0.825 RESID 86 (A): CB 18.951 18.951 20.687 -1.736 RESID 86 (A): H 9.080 9.080 8.864 0.216 RESID 87 (Q): N 116.548 116.548 124.758 -8.210 RESID 87 (Q): C 175.495 175.495 174.386 1.109 RESID 87 (Q): CA 53.358 53.358 54.642 -1.284 RESID 87 (Q): CB 34.292 34.292 32.085 2.207 RESID 87 (Q): H 9.061 9.061 8.805 0.256 RESID 88 (W): N 119.609 119.609 128.491 -8.882 RESID 88 (W): C 174.727 174.727 173.340 1.387 RESID 88 (W): CA 54.954 54.954 55.982 -1.028 RESID 88 (W): CB 30.479 30.479 33.599 -3.120 RESID 88 (W): H 8.893 8.893 7.728 1.165 RESID 89 (Y): N 124.849 124.849 120.833 4.016 RESID 89 (Y): C 176.382 176.382 172.715 3.667 RESID 89 (Y): CA 55.042 55.042 55.275 -0.233 RESID 89 (Y): H 8.815 8.815 7.195 1.620 RESID 90 (F): N 122.137 122.137 125.929 -3.792 RESID 90 (F): C 176.304 176.304 175.505 0.799 RESID 90 (F): CA 57.821 57.821 57.542 0.279 RESID 90 (F): CB 38.460 38.460 40.344 -1.884 RESID 90 (F): H 9.171 9.171 8.470 0.701 RESID 91 (G): N 108.961 108.961 113.586 -4.625 RESID 91 (G): C 172.748 172.748 172.934 -0.186 RESID 91 (G): CA 44.331 44.331 45.395 -1.063 RESID 91 (G): H 9.342 9.342 8.179 1.163 RESID 92 (D): N 119.869 119.869 122.158 -2.289 RESID 92 (D): C 175.968 175.968 175.270 0.698 RESID 92 (D): CA 51.622 51.622 54.536 -2.914 RESID 92 (D): CB 41.563 41.563 42.332 -0.769 RESID 92 (D): H 8.612 8.612 8.350 0.262 RESID 93 (A): N 117.665 117.665 122.735 -5.070 RESID 93 (A): C 178.748 178.748 175.426 3.322 RESID 93 (A): CA 53.180 53.180 52.353 0.827 RESID 93 (A): CB 16.911 16.911 20.564 -3.653 RESID 93 (A): H 8.673 8.673 8.276 0.397 RESID 94 (S): N 115.062 115.062 117.740 -2.678 RESID 94 (S): C 175.348 175.348 174.394 0.954 RESID 94 (S): CA 58.185 58.185 57.770 0.415 RESID 94 (S): CB 62.757 62.757 62.620 0.137 RESID 94 (S): H 8.902 8.902 8.476 0.426 RESID 95 (S): N 120.754 120.754 123.015 -2.261 RESID 95 (S): CA 58.451 58.451 57.663 0.788 RESID 95 (S): CB 62.580 62.580 63.017 -0.438 RESID 95 (S): H 7.922 7.922 7.545 0.377 RESID 96 (K): N 120.924 120.924 119.245 1.679 RESID 96 (K): CA 54.599 54.599 55.359 -0.760 RESID 96 (K): CB 31.366 31.366 31.640 -0.275 RESID 96 (K): H 8.555 8.555 8.113 0.442 RESID 97 (F): N 117.773 117.773 113.760 4.013 RESID 97 (F): CA 54.688 54.688 54.837 -0.148 RESID 97 (F): CB 40.322 40.322 40.432 -0.110 RESID 97 (F): H 7.596 7.596 6.612 0.984 RESID 98 (R): N 120.982 120.982 122.422 -1.440 RESID 98 (R): C 173.047 173.047 175.050 -2.003 RESID 98 (R): CA 52.471 52.471 53.590 -1.119 RESID 98 (R): CB 31.632 31.632 30.394 1.238 RESID 98 (R): H 8.823 8.823 8.437 0.386 RESID 100 (Y): N 117.775 117.775 118.140 -0.365 RESID 100 (Y): C 173.047 173.047 174.980 -1.933 RESID 100 (Y): CA 54.954 54.954 56.131 -1.177 RESID 100 (Y): CB 39.524 39.524 37.278 2.246 RESID 100 (Y): H 8.885 8.885 8.019 0.866 RESID 101 (V): N 111.744 111.744 122.589 -10.845 RESID 101 (V): C 173.457 173.457 175.265 -1.808 RESID 101 (V): CA 57.105 57.105 60.828 -3.723 RESID 101 (V): CB 34.381 34.381 29.513 4.868 RESID 101 (V): H 8.365 8.365 7.386 0.979 RESID 102 (G): N 108.300 108.300 113.194 -4.894 RESID 102 (G): C 171.241 171.241 171.884 -0.643 RESID 102 (G): CA 44.972 44.972 44.125 0.847 RESID 102 (G): H 8.271 8.271 8.505 -0.234 RESID 103 (A): N 120.836 120.836 121.231 -0.395 RESID 103 (A): C 175.614 175.614 175.861 -0.247 RESID 103 (A): CA 49.833 49.833 50.592 -0.759 RESID 103 (A): CB 21.718 21.718 22.050 -0.332 RESID 103 (A): H 9.048 9.048 8.513 0.535 RESID 104 (G): N 107.477 107.477 110.963 -3.486 RESID 104 (G): C 171.832 171.832 172.732 -0.900 RESID 104 (G): CA 46.479 46.479 43.865 2.614 RESID 104 (G): H 8.661 8.661 8.451 0.210 RESID 105 (I): N 118.575 118.575 125.458 -6.883 RESID 105 (I): C 172.275 172.275 173.839 -1.564 RESID 105 (I): CA 57.348 57.348 59.328 -1.980 RESID 105 (I): CB 41.652 41.652 41.109 0.543 RESID 105 (I): H 9.020 9.020 9.130 -0.110 RESID 106 (N): N 123.879 123.879 128.956 -5.077 RESID 106 (N): C 171.418 171.418 174.052 -2.634 RESID 106 (N): CA 51.584 51.584 51.807 -0.223 RESID 106 (N): CB 40.854 40.854 39.677 1.177 RESID 106 (N): H 9.659 9.659 8.355 1.304 RESID 107 (Y): N 125.744 125.744 124.228 1.516 RESID 107 (Y): C 173.073 173.073 175.220 -2.147 RESID 107 (Y): CA 54.504 54.504 55.749 -1.245 RESID 107 (Y): CB 40.854 40.854 39.170 1.684 RESID 107 (Y): H 8.273 8.273 8.174 0.099 RESID 108 (T): N 119.337 119.337 123.403 -4.066 RESID 108 (T): C 172.457 172.457 173.584 -1.127 RESID 108 (T): CA 60.452 60.452 61.779 -1.327 RESID 108 (T): CB 69.319 69.319 71.238 -1.919 RESID 108 (T): H 8.446 8.446 9.449 -1.003 RESID 109 (T): N 118.655 118.655 119.486 -0.831 RESID 109 (T): C 171.625 171.625 174.003 -2.378 RESID 109 (T): CA 56.810 56.810 61.491 -4.681 RESID 109 (T): H 7.548 7.548 8.566 -1.018 RESID 112 (D): N 116.796 116.796 116.705 0.091 RESID 112 (D): C 175.490 175.490 174.023 1.467 RESID 112 (D): CA 53.884 53.884 53.437 0.447 RESID 112 (D): CB 37.662 37.662 42.971 -5.309 RESID 112 (D): H 8.995 8.995 8.279 0.716 RESID 113 (N): N 117.801 117.801 118.744 -0.943 RESID 113 (N): C 175.702 175.702 175.580 0.122 RESID 113 (N): CA 50.736 50.736 51.077 -0.341 RESID 113 (N): CB 39.348 39.348 41.139 -1.791 RESID 113 (N): H 8.410 8.410 7.751 0.659 RESID 114 (G): N 107.744 107.744 107.241 0.503 RESID 114 (G): C 171.979 171.979 174.839 -2.860 RESID 114 (G): CA 44.794 44.794 45.818 -1.024 RESID 114 (G): H 8.557 8.557 7.836 0.721 RESID 115 (F): N 119.554 119.554 122.708 -3.154 RESID 115 (F): C 176.192 176.192 174.357 1.835 RESID 115 (F): CA 57.490 57.490 58.532 -1.042 RESID 115 (F): CB 39.081 39.081 38.804 0.277 RESID 115 (F): H 8.607 8.607 8.007 0.600 RESID 116 (N): N 120.356 120.356 120.999 -0.643 RESID 116 (N): C 175.407 175.407 175.555 -0.148 RESID 116 (N): CA 50.071 50.071 52.630 -2.559 RESID 116 (N): CB 37.041 37.041 41.169 -4.128 RESID 116 (N): H 8.240 8.240 8.318 -0.078 RESID 117 (D): N 117.610 117.610 120.545 -2.935 RESID 117 (D): C 178.298 178.298 177.997 0.301 RESID 117 (D): CA 57.348 57.348 58.169 -0.821 RESID 117 (D): CB 38.548 38.548 40.629 -2.080 RESID 117 (D): H 8.460 8.460 8.854 -0.394 RESID 118 (H): N 118.493 118.493 118.524 -0.031 RESID 118 (H): C 177.821 177.821 177.617 0.204 RESID 118 (H): CA 56.766 56.766 58.802 -2.036 RESID 118 (H): CB 26.727 26.727 29.836 -3.109 RESID 118 (H): H 8.185 8.185 8.440 -0.255 RESID 119 (G): N 107.937 107.937 107.279 0.658 RESID 119 (G): C 175.082 175.082 176.380 -1.298 RESID 119 (G): CA 46.612 46.612 46.976 -0.364 RESID 119 (G): H 8.788 8.788 8.652 0.136 RESID 120 (K): N 122.898 122.898 122.946 -0.048 RESID 120 (K): C 181.612 181.612 179.471 2.141 RESID 120 (K): CA 58.717 58.717 59.297 -0.580 RESID 120 (K): CB 30.656 30.656 32.425 -1.770 RESID 120 (K): H 8.890 8.890 8.505 0.385 RESID 121 (E): N 120.995 120.995 118.847 2.148 RESID 121 (E): C 177.327 177.327 176.764 0.563 RESID 121 (E): CA 57.653 57.653 58.420 -0.767 RESID 121 (E): CB 27.730 27.730 29.537 -1.807 RESID 121 (E): H 8.234 8.234 7.843 0.391 RESID 122 (A): N 119.811 119.811 119.542 0.269 RESID 122 (A): C 176.500 176.500 177.287 -0.787 RESID 122 (A): CA 51.042 51.042 51.368 -0.326 RESID 122 (A): CB 16.710 16.710 19.860 -3.150 RESID 122 (A): H 7.259 7.259 7.353 -0.094 RESID 123 (G): N 103.863 103.863 107.469 -3.606 RESID 123 (G): C 175.082 175.082 173.574 1.508 RESID 123 (G): CA 44.264 44.264 45.376 -1.112 RESID 123 (G): H 7.745 7.745 7.726 0.019 RESID 124 (L): N 123.722 123.722 121.725 1.997 RESID 124 (L): C 176.293 176.293 176.099 0.194 RESID 124 (L): CA 53.269 53.269 52.330 0.939 RESID 124 (L): CB 38.016 38.016 43.016 -5.000 RESID 124 (L): H 7.461 7.461 8.065 -0.604 RESID 125 (S): N 114.112 114.112 116.928 -2.816 RESID 125 (S): C 173.250 173.250 173.580 -0.330 RESID 125 (S): CA 57.259 57.259 59.598 -2.339 RESID 125 (S): CB 65.684 65.684 63.035 2.649 RESID 125 (S): H 8.809 8.809 8.877 -0.068 RESID 126 (D): N 117.817 117.817 121.548 -3.731 RESID 126 (D): C 174.107 174.107 174.855 -0.748 RESID 126 (D): CA 54.593 54.593 53.560 1.033 RESID 126 (D): CB 38.726 38.726 40.848 -2.122 RESID 126 (D): H 9.035 9.035 8.716 0.319 RESID 127 (L): N 120.160 120.160 119.014 1.146 RESID 127 (L): C 176.726 176.726 175.420 1.306 RESID 127 (L): CA 54.371 54.371 55.526 -1.155 RESID 127 (L): CB 40.322 40.322 43.311 -2.989 RESID 127 (L): H 8.109 8.109 7.624 0.485 RESID 128 (S): N 120.909 120.909 112.755 8.154 RESID 128 (S): C 172.038 172.038 174.357 -2.319 RESID 128 (S): CA 57.120 57.120 59.198 -2.078 RESID 128 (S): CB 64.353 64.353 63.346 1.008 RESID 128 (S): H 9.499 9.499 7.866 1.633 RESID 129 (L): N 122.260 122.260 124.174 -1.914 RESID 129 (L): C 176.411 176.411 176.299 0.112 RESID 129 (L): CA 53.839 53.839 55.978 -2.139 RESID 129 (L): CB 42.539 42.539 42.636 -0.097 RESID 129 (L): H 8.182 8.182 8.545 -0.363 RESID 130 (K): N 122.490 122.490 126.732 -4.242 RESID 130 (K): C 176.754 176.754 175.375 1.379 RESID 130 (K): CA 55.042 55.042 54.290 0.752 RESID 130 (K): CB 32.518 32.518 35.039 -2.521 RESID 130 (K): H 7.536 7.536 8.670 -1.134 RESID 131 (D): N 123.217 123.217 119.718 3.499 RESID 131 (D): C 175.998 175.998 175.690 0.308 RESID 131 (D): CA 54.460 54.460 55.087 -0.626 RESID 131 (D): CB 40.233 40.233 41.054 -0.821 RESID 131 (D): H 8.782 8.782 8.320 0.462 RESID 132 (S): N 115.445 115.445 116.474 -1.029 RESID 132 (S): C 171.920 171.920 172.307 -0.387 RESID 132 (S): CA 55.790 55.790 58.229 -2.439 RESID 132 (S): CB 64.087 64.087 65.681 -1.594 RESID 132 (S): H 9.016 9.016 8.708 0.308 RESID 133 (W): N 124.389 124.389 120.995 3.394 RESID 133 (W): C 178.243 178.243 176.340 1.903 RESID 133 (W): CA 55.309 55.309 55.150 0.159 RESID 133 (W): CB 31.401 31.401 32.349 -0.948 RESID 133 (W): H 7.896 7.896 8.088 -0.192 RESID 134 (G): N 107.658 107.658 109.592 -1.934 RESID 134 (G): C 171.123 171.123 172.715 -1.592 RESID 134 (G): CA 44.750 44.750 44.501 0.249 RESID 134 (G): H 8.896 8.896 8.680 0.216 RESID 135 (A): N 122.244 122.244 128.533 -6.289 RESID 135 (A): C 174.875 174.875 176.106 -1.231 RESID 135 (A): CA 51.141 51.141 51.243 -0.102 RESID 135 (A): CB 19.306 19.306 20.303 -0.997 RESID 135 (A): H 8.946 8.946 8.590 0.356 RESID 136 (A): N 118.579 118.579 125.411 -6.832 RESID 136 (A): C 175.434 175.434 175.777 -0.343 RESID 136 (A): CA 49.494 49.494 51.517 -2.023 RESID 136 (A): CB 23.207 23.207 21.635 1.572 RESID 136 (A): H 8.111 8.111 8.235 -0.124 RESID 137 (G): N 105.005 105.005 106.905 -1.900 RESID 137 (G): C 171.300 171.300 173.545 -2.245 RESID 137 (G): CA 43.182 43.182 45.072 -1.890 RESID 137 (G): H 8.933 8.933 8.433 0.500 RESID 138 (Q): N 115.695 115.695 124.496 -8.801 RESID 138 (Q): CA 53.263 53.263 54.615 -1.353 RESID 138 (Q): H 8.559 8.559 8.729 -0.170 RESID 140 (G): N 110.307 110.307 111.959 -1.652 RESID 140 (G): C 171.329 171.329 172.770 -1.441 RESID 140 (G): CA 44.617 44.617 45.012 -0.395 RESID 140 (G): H 7.936 7.936 8.293 -0.357 RESID 141 (V): N 112.233 112.233 126.091 -13.858 RESID 141 (V): C 171.979 171.979 173.779 -1.800 RESID 141 (V): CA 59.914 59.914 59.531 0.383 RESID 141 (V): CB 33.937 33.937 35.386 -1.449 RESID 141 (V): H 8.646 8.646 8.633 0.013 RESID 142 (D): N 122.520 122.520 129.676 -7.156 RESID 142 (D): C 175.259 175.259 174.502 0.757 RESID 142 (D): CA 51.711 51.711 53.083 -1.372 RESID 142 (D): CB 43.780 43.780 44.789 -1.009 RESID 142 (D): H 7.402 7.402 8.312 -0.910 RESID 143 (Y): N 122.331 122.331 121.556 0.775 RESID 143 (Y): C 173.870 173.870 174.272 -0.402 RESID 143 (Y): CA 54.948 54.948 57.858 -2.910 RESID 143 (Y): CB 40.765 40.765 41.759 -0.994 RESID 143 (Y): H 9.396 9.396 8.968 0.428 RESID 144 (L): N 130.341 130.341 122.501 7.840 RESID 144 (L): C 174.786 174.786 176.115 -1.329 RESID 144 (L): CA 55.524 55.524 54.499 1.025 RESID 144 (L): CB 40.677 40.677 42.107 -1.430 RESID 144 (L): H 8.313 8.313 8.870 -0.557 RESID 145 (I): N 124.602 124.602 121.865 2.737 RESID 145 (I): C 177.593 177.593 173.737 3.856 RESID 145 (I): CA 60.097 60.097 61.665 -1.568 RESID 145 (I): CB 36.864 36.864 38.757 -1.893 RESID 145 (I): H 8.809 8.809 8.302 0.507 RESID 146 (N): N 118.348 118.348 121.830 -3.482 RESID 146 (N): CA 51.318 51.318 51.888 -0.570 RESID 146 (N): CB 36.952 36.952 36.522 0.430 RESID 146 (N): H 8.362 8.362 8.131 0.231 RESID 147 (R): N 113.940 113.940 121.524 -7.584 RESID 147 (R): C 176.470 176.470 176.025 0.445 RESID 147 (R): CA 58.584 58.584 59.052 -0.468 RESID 147 (R): CB 28.705 28.705 28.750 -0.045 RESID 147 (R): H 8.072 8.072 7.988 0.084 RESID 148 (D): N 112.938 112.938 118.461 -5.523 RESID 148 (D): C 174.373 174.373 175.192 -0.819 RESID 148 (D): CA 54.327 54.327 54.164 0.162 RESID 148 (D): CB 42.628 42.628 42.796 -0.168 RESID 148 (D): H 7.668 7.668 8.117 -0.449 RESID 149 (W): N 116.148 116.148 116.112 0.036 RESID 149 (W): C 175.574 175.574 173.167 2.407 RESID 149 (W): CA 55.486 55.486 54.715 0.771 RESID 149 (W): CB 31.720 31.720 30.710 1.010 RESID 149 (W): H 7.788 7.788 7.371 0.417 RESID 150 (L): N 118.106 118.106 116.527 1.579 RESID 150 (L): C 175.141 175.141 175.690 -0.549 RESID 150 (L): CA 52.155 52.155 53.074 -0.919 RESID 150 (L): CB 44.401 44.401 44.284 0.117 RESID 150 (L): H 9.306 9.306 8.609 0.697 RESID 151 (V): N 115.211 115.211 118.707 -3.496 RESID 151 (V): C 173.524 173.524 173.532 -0.008 RESID 151 (V): CA 59.299 59.299 60.287 -0.988 RESID 151 (V): CB 33.849 33.849 34.783 -0.935 RESID 151 (V): H 9.293 9.293 8.973 0.320 RESID 152 (N): N 124.526 124.526 127.858 -3.332 RESID 152 (N): CA 51.755 51.755 52.966 -1.211 RESID 152 (N): CB 42.628 42.628 41.242 1.387 RESID 152 (N): H 8.893 8.893 8.896 -0.003 RESID 153 (M): N 118.533 118.533 123.665 -5.132 RESID 153 (M): C 173.987 173.987 174.050 -0.063 RESID 153 (M): CA 54.017 54.017 54.882 -0.865 RESID 153 (M): CB 36.243 36.243 36.695 -0.452 RESID 153 (M): H 8.003 8.003 9.312 -1.309 RESID 154 (S): N 113.225 113.225 117.348 -4.123 RESID 154 (S): C 172.120 172.120 172.102 0.018 RESID 154 (S): CA 56.550 56.550 58.324 -1.774 RESID 154 (S): CB 64.619 64.619 65.423 -0.804 RESID 154 (S): H 9.191 9.191 9.252 -0.061 RESID 155 (V): N 119.543 119.543 114.320 5.223 RESID 155 (V): C 173.973 173.973 173.843 0.130 RESID 155 (V): CA 59.382 59.382 62.139 -2.757 RESID 155 (V): H 9.190 9.190 7.981 1.209 RESID 156 (W): N 124.596 124.596 125.402 -0.806 RESID 156 (W): C 175.237 175.237 174.809 0.428 RESID 156 (W): CA 53.263 53.263 57.399 -4.136 RESID 156 (W): CB 33.228 33.228 32.618 0.610 RESID 156 (W): H 9.883 9.883 8.132 1.751 RESID 160 (I): N 123.211 123.211 122.597 0.614 RESID 160 (I): C 173.545 173.545 173.734 -0.189 RESID 160 (I): CA 60.269 60.269 62.763 -2.494 RESID 160 (I): H 7.948 7.948 8.044 -0.096 RESID 161 (D): N 128.357 128.357 128.214 0.143 RESID 161 (D): CA 52.421 52.421 53.008 -0.587 RESID 161 (D): CB 41.830 41.830 42.307 -0.477 RESID 161 (D): H 8.302 8.302 8.629 -0.327 RESID 162 (T): N 117.472 117.472 116.544 0.928 RESID 162 (T): CA 57.259 57.259 60.598 -3.339 RESID 162 (T): CB 68.167 68.167 71.755 -3.588 RESID 162 (T): H 8.788 8.788 7.940 0.848 RESID 163 (T): N 120.189 120.189 115.072 5.117 RESID 163 (T): CA 60.629 60.629 61.580 -0.951 RESID 163 (T): CB 68.278 68.278 69.320 -1.042 RESID 163 (T): H 8.429 8.429 8.732 -0.303 RESID 164 (A): N 127.991 127.991 127.434 0.557 RESID 164 (A): C 174.993 174.993 176.478 -1.485 RESID 164 (A): CA 49.190 49.190 50.433 -1.243 RESID 164 (A): CB 18.951 18.951 19.994 -1.043 RESID 164 (A): H 9.428 9.428 8.556 0.872 RESID 165 (N): N 122.214 122.214 127.244 -5.030 RESID 165 (N): C 173.047 173.047 174.234 -1.187 RESID 165 (N): CA 51.141 51.141 53.757 -2.616 RESID 165 (N): CB 40.056 40.056 39.026 1.030 RESID 165 (N): H 9.216 9.216 8.261 0.955 RESID 166 (Y): N 116.330 116.330 122.837 -6.507 RESID 166 (Y): C 172.260 172.260 173.721 -1.461 RESID 166 (Y): CA 55.397 55.397 55.418 -0.021 RESID 166 (Y): CB 37.662 37.662 40.509 -2.847 RESID 166 (Y): H 7.816 7.816 9.157 -1.341 RESID 167 (K): N 117.734 117.734 124.928 -7.194 RESID 167 (K): C 174.760 174.760 174.995 -0.235 RESID 167 (K): CA 53.751 53.751 54.664 -0.913 RESID 167 (K): CB 34.381 34.381 35.702 -1.321 RESID 167 (K): H 9.100 9.100 8.889 0.211 RESID 168 (L): N 121.623 121.623 128.356 -6.733 RESID 168 (L): C 177.877 177.877 177.087 0.790 RESID 168 (L): CA 52.509 52.509 53.764 -1.255 RESID 168 (L): CB 42.894 42.894 41.646 1.248 RESID 168 (L): H 8.372 8.372 8.797 -0.425 RESID 169 (G): N 119.264 119.264 114.472 4.792 RESID 169 (G): C 175.602 175.602 174.824 0.778 RESID 169 (G): CA 46.257 46.257 44.995 1.262 RESID 169 (G): H 9.603 9.603 8.632 0.971 RESID 170 (G): N 104.659 104.659 106.705 -2.046 RESID 170 (G): C 172.570 172.570 173.285 -0.715 RESID 170 (G): CA 44.040 44.040 45.128 -1.088 RESID 170 (G): H 8.381 8.381 8.243 0.138 RESID 171 (A): N 123.570 123.570 122.474 1.096 RESID 171 (A): C 177.569 177.569 176.399 1.170 RESID 171 (A): CA 49.893 49.893 50.920 -1.028 RESID 171 (A): CB 18.330 18.330 19.975 -1.645 RESID 171 (A): H 7.650 7.650 7.929 -0.279 RESID 172 (Q): N 124.057 124.057 123.939 0.118 RESID 172 (Q): C 174.869 174.869 175.245 -0.376 RESID 172 (Q): CA 56.018 56.018 56.099 -0.081 RESID 172 (Q): CB 28.173 28.173 27.586 0.587 RESID 172 (Q): H 8.840 8.840 8.604 0.236 RESID 173 (Q): N 124.328 124.328 124.084 0.244 RESID 173 (Q): C 174.953 174.953 173.984 0.969 RESID 173 (Q): CA 52.155 52.155 54.309 -2.154 RESID 173 (Q): CB 29.415 29.415 32.297 -2.882 RESID 173 (Q): H 9.023 9.023 7.833 1.190 RESID 174 (H): N 115.629 115.629 121.141 -5.512 RESID 174 (H): C 173.103 173.103 174.468 -1.365 RESID 174 (H): CA 53.446 53.446 53.826 -0.380 RESID 174 (H): CB 29.681 29.681 30.806 -1.125 RESID 174 (H): H 8.227 8.227 8.268 -0.041 RESID 175 (D): N 120.615 120.615 123.770 -3.155 RESID 175 (D): C 175.013 175.013 175.539 -0.526 RESID 175 (D): CA 52.731 52.731 53.410 -0.679 RESID 175 (D): CB 45.111 45.111 44.462 0.649 RESID 175 (D): H 8.964 8.964 8.611 0.353 RESID 176 (S): N 118.175 118.175 119.588 -1.413 RESID 176 (S): C 173.496 173.496 174.722 -1.226 RESID 176 (S): CA 57.697 57.697 59.450 -1.753 RESID 176 (S): CB 62.757 62.757 63.902 -1.145 RESID 176 (S): H 9.137 9.137 8.774 0.363 RESID 177 (V): N 123.737 123.737 128.647 -4.910 RESID 177 (V): C 173.398 173.398 174.339 -0.941 RESID 177 (V): CA 60.277 60.277 61.822 -1.545 RESID 177 (V): CB 32.518 32.518 31.338 1.180 RESID 177 (V): H 8.492 8.492 8.590 -0.098 RESID 178 (R): N 127.628 127.628 126.828 0.800 RESID 178 (R): C 175.097 175.097 174.883 0.214 RESID 178 (R): CA 54.017 54.017 55.093 -1.076 RESID 178 (R): CB 29.149 29.149 31.021 -1.872 RESID 178 (R): H 8.513 8.513 8.059 0.454 RESID 182 (W): N 115.616 115.616 116.466 -0.850 RESID 182 (W): C 176.613 176.613 176.149 0.464 RESID 182 (W): CA 55.228 55.228 57.376 -2.148 RESID 182 (W): CB 31.809 31.809 31.152 0.657 RESID 182 (W): H 7.491 7.491 8.311 -0.820 RESID 183 (V): N 121.618 121.618 117.198 4.420 RESID 183 (V): CA 58.628 58.628 61.864 -3.236 RESID 183 (V): CB 32.696 32.696 35.160 -2.463 RESID 183 (V): H 9.372 9.372 8.521 0.851 RESID 185 (M): N 129.032 129.032 124.956 4.076 RESID 185 (M): C 172.186 172.186 174.328 -2.142 RESID 185 (M): CA 53.091 53.091 54.768 -1.677 RESID 185 (M): CB 33.405 33.405 34.684 -1.278 RESID 185 (M): H 9.615 9.615 8.832 0.783 RESID 186 (F): N 124.085 124.085 122.066 2.019 RESID 186 (F): C 174.816 174.816 173.999 0.817 RESID 186 (F): CA 55.131 55.131 55.810 -0.679 RESID 186 (F): CB 40.588 40.588 40.882 -0.294 RESID 186 (F): H 7.976 7.976 7.907 0.069 RESID 187 (S): N 116.369 116.369 118.759 -2.390 RESID 187 (S): C 171.305 171.305 172.866 -1.561 RESID 187 (S): CA 57.348 57.348 57.303 0.045 RESID 187 (S): CB 66.127 66.127 66.755 -0.628 RESID 187 (S): H 9.355 9.355 8.986 0.369 RESID 188 (A): N 119.248 119.248 123.899 -4.651 RESID 188 (A): C 175.996 175.996 176.582 -0.586 RESID 188 (A): CA 49.085 49.085 50.630 -1.545 RESID 188 (A): CB 21.079 21.079 20.876 0.203 RESID 188 (A): H 8.300 8.300 8.589 -0.289 RESID 189 (G): N 104.914 104.914 106.834 -1.920 RESID 189 (G): C 170.650 170.650 172.757 -2.107 RESID 189 (G): CA 44.046 44.046 45.301 -1.255 RESID 189 (G): H 9.235 9.235 8.266 0.969 RESID 190 (Y): N 121.149 121.149 126.261 -5.112 RESID 190 (Y): C 173.608 173.608 174.987 -1.379 RESID 190 (Y): CA 55.131 55.131 56.789 -1.658 RESID 190 (Y): CB 42.362 42.362 42.427 -0.065 RESID 190 (Y): H 8.865 8.865 8.899 -0.034 RESID 191 (R): N 125.697 125.697 128.680 -2.983 RESID 191 (R): CA 53.529 53.529 56.757 -3.228 RESID 191 (R): CB 29.947 29.947 30.752 -0.805 RESID 191 (R): H 7.469 7.469 8.942 -1.473 N HA C CA CB H RESID 3 (E): -4.540 ----- -0.511 -1.081 -3.471 -0.977 RESID 4 (A): -2.838 ----- 0.672 -0.374 -0.641 0.207 RESID 5 (G): 4.013 ----- -0.109 -1.153 ----- 0.955 RESID 6 (E): 0.455 ----- -1.108 0.170 1.271 -0.056 RESID 7 (F): 0.178 ----- -0.814 -0.309 1.633 0.324 RESID 8 (F): -0.325 ----- -1.359 -1.130 -2.135 -0.414 RESID 9 (M): 2.212 ----- -0.130 -1.948 0.669 -0.863 RESID 10 (R): -0.961 ----- 1.606 -0.852 -3.174 -0.366 RESID 11 (A): -4.551 ----- -1.119 -2.270 1.633 0.772 RESID 12 (G): -2.820 ----- -1.807 0.060 ----- 0.288 RESID 13 (S): -5.595 ----- 1.558 -1.738 0.691 0.073 RESID 14 (A): -0.754 ----- ----- -0.531 -3.239 1.150 RESID 15 (T): 4.650 ----- 0.755 0.206 0.427 0.554 RESID 16 (V): 3.899 ----- -1.273 -1.363 -1.203 0.545 RESID 17 (R): 4.248 ----- -0.444 -3.739 0.507 0.934 RESID 19 (T): 4.287 ----- ----- -1.706 0.081 0.418 RESID 20 (E): 3.694 ----- 0.893 0.009 -2.552 0.150 RESID 21 (G): 2.064 ----- 0.842 -0.928 ----- 0.129 RESID 22 (A): 0.105 ----- 1.424 -0.281 -1.636 -0.033 RESID 23 (G): -1.487 ----- 0.525 -1.165 ----- 0.271 RESID 24 (G): -1.669 ----- 0.495 -0.930 ----- 0.345 RESID 25 (T): 0.072 ----- 0.731 -0.532 -0.641 -0.104 RESID 26 (L): 2.159 ----- 1.975 -1.353 -0.702 -0.034 RESID 27 (G): -2.086 ----- 1.603 -0.393 ----- 0.052 RESID 28 (S): -0.751 ----- ----- -0.431 -0.351 0.127 RESID 29 (L): 0.104 ----- 2.093 -0.402 -2.694 0.070 RESID 30 (G): 0.875 ----- -0.381 0.023 ----- -0.666 RESID 31 (G): 0.748 ----- 1.062 -0.410 ----- 0.205 RESID 32 (F): -2.843 ----- 1.914 -1.258 -2.690 -0.032 RESID 33 (S): -1.637 ----- 1.222 -2.047 -1.577 0.623 RESID 34 (V): 1.994 ----- ----- -1.231 -2.305 0.053 RESID 35 (T): -2.894 ----- ----- -0.527 1.881 -0.314 RESID 36 (N): -0.836 ----- ----- -1.551 -2.805 0.689 RESID 37 (N): -0.116 ----- ----- 1.804 2.996 -0.045 RESID 38 (T): 10.575 ----- ----- -0.603 1.093 -0.432 RESID 40 (L): 8.034 ----- ----- 0.842 -3.939 -1.094 RESID 41 (G): 5.052 ----- -1.485 -2.708 ----- 0.830 RESID 42 (L): 1.744 ----- 0.382 -2.459 -1.797 -0.051 RESID 43 (T): -7.190 ----- -0.016 -3.090 -1.198 -0.080 RESID 44 (F): -6.347 ----- -0.530 -1.093 -2.611 -0.700 RESID 45 (T): 0.684 ----- -1.712 -1.363 -2.537 -0.871 RESID 46 (Y): 3.491 ----- 1.018 -1.413 1.291 0.253 RESID 47 (M): 1.607 ----- -1.332 -4.363 -8.986 -1.094 RESID 48 (A): 1.921 ----- 1.284 -0.867 -2.107 -0.169 RESID 49 (T): -5.127 ----- -0.693 -4.836 1.985 -0.184 RESID 50 (D): -10.015 ----- -0.050 0.326 -1.152 -0.290 RESID 51 (N): -4.056 ----- -1.597 -0.097 2.195 -0.638 RESID 52 (I): 3.019 ----- 1.823 0.538 -3.755 0.133 RESID 53 (G): 1.136 ----- -0.092 -1.784 ----- 0.003 RESID 54 (V): -0.327 ----- -0.530 -0.650 -2.463 0.449 RESID 55 (E): 2.549 ----- -0.805 -0.593 1.147 -0.197 RESID 56 (L): 3.617 ----- -0.365 -2.165 -0.899 0.120 RESID 57 (L): 1.386 ----- 0.131 -0.551 -2.643 0.371 RESID 58 (A): -1.796 ----- -2.387 -2.132 -1.553 0.794 RESID 59 (A): -8.084 ----- -0.216 -1.029 -1.535 -1.287 RESID 60 (T): -8.687 ----- -2.814 -1.899 -4.929 -0.544 RESID 62 (F): 7.785 ----- -0.141 -1.050 0.661 0.035 RESID 63 (R): -8.319 ----- 0.403 -3.208 -1.857 -0.805 RESID 64 (H): -2.456 ----- ----- -3.240 ----- 0.129 RESID 66 (I): -1.861 ----- -0.802 -3.695 -0.745 0.298 RESID 67 (G): 0.825 ----- -0.548 -0.997 ----- 0.177 RESID 68 (T): -7.789 ----- 0.217 -2.078 0.432 -0.203 RESID 69 (R): -3.576 ----- 1.334 0.070 -1.946 -0.005 RESID 70 (A): -3.675 ----- 0.609 -1.335 -0.816 0.607 RESID 71 (T): -3.090 ----- 1.059 -0.966 -0.345 -0.300 RESID 72 (G): 0.074 ----- 2.887 -0.985 ----- -0.205 RESID 73 (D): 2.393 ----- 3.045 1.524 -3.066 0.714 RESID 74 (I): -2.013 ----- 0.273 -2.159 5.674 0.681 RESID 75 (A): -8.927 ----- ----- -0.909 -0.674 0.022 RESID 76 (T): 0.486 ----- -0.373 -1.223 0.299 0.281 RESID 77 (V): -6.166 ----- 1.208 -4.084 -0.702 0.348 RESID 78 (H): -8.232 ----- 0.796 -1.869 -2.415 -0.468 RESID 79 (H): -3.848 ----- 1.585 0.490 2.120 0.219 RESID 80 (L): -3.809 ----- 1.403 -1.619 3.080 -0.465 RESID 83 (T): -0.142 ----- -1.577 0.748 -0.134 -0.970 RESID 84 (L): 5.685 ----- -0.692 -2.115 -0.997 0.245 RESID 85 (M): -0.390 ----- 1.259 -1.949 -2.271 0.779 RESID 86 (A): -2.179 ----- 0.457 -0.825 -1.736 0.216 RESID 87 (Q): -8.210 ----- 1.109 -1.284 2.207 0.256 RESID 88 (W): -8.882 ----- 1.387 -1.028 -3.120 1.165 RESID 89 (Y): 4.016 ----- 3.667 -0.233 ----- 1.620 RESID 90 (F): -3.792 ----- 0.799 0.279 -1.884 0.701 RESID 91 (G): -4.625 ----- -0.186 -1.063 ----- 1.163 RESID 92 (D): -2.289 ----- 0.698 -2.914 -0.769 0.262 RESID 93 (A): -5.070 ----- 3.322 0.827 -3.653 0.397 RESID 94 (S): -2.678 ----- 0.954 0.415 0.137 0.426 RESID 95 (S): -2.261 ----- ----- 0.788 -0.438 0.377 RESID 96 (K): 1.679 ----- ----- -0.760 -0.275 0.442 RESID 97 (F): 4.013 ----- ----- -0.148 -0.110 0.984 RESID 98 (R): -1.440 ----- -2.003 -1.119 1.238 0.386 RESID 100 (Y): -0.365 ----- -1.933 -1.177 2.246 0.866 RESID 101 (V): -10.845 ----- -1.808 -3.723 4.868 0.979 RESID 102 (G): -4.894 ----- -0.643 0.847 ----- -0.234 RESID 103 (A): -0.395 ----- -0.247 -0.759 -0.332 0.535 RESID 104 (G): -3.486 ----- -0.900 2.614 ----- 0.210 RESID 105 (I): -6.883 ----- -1.564 -1.980 0.543 -0.110 RESID 106 (N): -5.077 ----- -2.634 -0.223 1.177 1.304 RESID 107 (Y): 1.516 ----- -2.147 -1.245 1.684 0.099 RESID 108 (T): -4.066 ----- -1.127 -1.327 -1.919 -1.003 RESID 109 (T): -0.831 ----- -2.378 -4.681 ----- -1.018 RESID 112 (D): 0.091 ----- 1.467 0.447 -5.309 0.716 RESID 113 (N): -0.943 ----- 0.122 -0.341 -1.791 0.659 RESID 114 (G): 0.503 ----- -2.860 -1.024 ----- 0.721 RESID 115 (F): -3.154 ----- 1.835 -1.042 0.277 0.600 RESID 116 (N): -0.643 ----- -0.148 -2.559 -4.128 -0.078 RESID 117 (D): -2.935 ----- 0.301 -0.821 -2.080 -0.394 RESID 118 (H): -0.031 ----- 0.204 -2.036 -3.109 -0.255 RESID 119 (G): 0.658 ----- -1.298 -0.364 ----- 0.136 RESID 120 (K): -0.048 ----- 2.141 -0.580 -1.770 0.385 RESID 121 (E): 2.148 ----- 0.563 -0.767 -1.807 0.391 RESID 122 (A): 0.269 ----- -0.787 -0.326 -3.150 -0.094 RESID 123 (G): -3.606 ----- 1.508 -1.112 ----- 0.019 RESID 124 (L): 1.997 ----- 0.194 0.939 -5.000 -0.604 RESID 125 (S): -2.816 ----- -0.330 -2.339 2.649 -0.068 RESID 126 (D): -3.731 ----- -0.748 1.033 -2.122 0.319 RESID 127 (L): 1.146 ----- 1.306 -1.155 -2.989 0.485 RESID 128 (S): 8.154 ----- -2.319 -2.078 1.008 1.633 RESID 129 (L): -1.914 ----- 0.112 -2.139 -0.097 -0.363 RESID 130 (K): -4.242 ----- 1.379 0.752 -2.521 -1.134 RESID 131 (D): 3.499 ----- 0.308 -0.626 -0.821 0.462 RESID 132 (S): -1.029 ----- -0.387 -2.439 -1.594 0.308 RESID 133 (W): 3.394 ----- 1.903 0.159 -0.948 -0.192 RESID 134 (G): -1.934 ----- -1.592 0.249 ----- 0.216 RESID 135 (A): -6.289 ----- -1.231 -0.102 -0.997 0.356 RESID 136 (A): -6.832 ----- -0.343 -2.023 1.572 -0.124 RESID 137 (G): -1.900 ----- -2.245 -1.890 ----- 0.500 RESID 138 (Q): -8.801 ----- ----- -1.353 ----- -0.170 RESID 140 (G): -1.652 ----- -1.441 -0.395 ----- -0.357 RESID 141 (V): -13.858 ----- -1.800 0.383 -1.449 0.013 RESID 142 (D): -7.156 ----- 0.757 -1.372 -1.009 -0.910 RESID 143 (Y): 0.775 ----- -0.402 -2.910 -0.994 0.428 RESID 144 (L): 7.840 ----- -1.329 1.025 -1.430 -0.557 RESID 145 (I): 2.737 ----- 3.856 -1.568 -1.893 0.507 RESID 146 (N): -3.482 ----- ----- -0.570 0.430 0.231 RESID 147 (R): -7.584 ----- 0.445 -0.468 -0.045 0.084 RESID 148 (D): -5.523 ----- -0.819 0.162 -0.168 -0.449 RESID 149 (W): 0.036 ----- 2.407 0.771 1.010 0.417 RESID 150 (L): 1.579 ----- -0.549 -0.919 0.117 0.697 RESID 151 (V): -3.496 ----- -0.008 -0.988 -0.935 0.320 RESID 152 (N): -3.332 ----- ----- -1.211 1.387 -0.003 RESID 153 (M): -5.132 ----- -0.063 -0.865 -0.452 -1.309 RESID 154 (S): -4.123 ----- 0.018 -1.774 -0.804 -0.061 RESID 155 (V): 5.223 ----- 0.130 -2.757 ----- 1.209 RESID 156 (W): -0.806 ----- 0.428 -4.136 0.610 1.751 RESID 160 (I): 0.614 ----- -0.189 -2.494 ----- -0.096 RESID 161 (D): 0.143 ----- ----- -0.587 -0.477 -0.327 RESID 162 (T): 0.928 ----- ----- -3.339 -3.588 0.848 RESID 163 (T): 5.117 ----- ----- -0.951 -1.042 -0.303 RESID 164 (A): 0.557 ----- -1.485 -1.243 -1.043 0.872 RESID 165 (N): -5.030 ----- -1.187 -2.616 1.030 0.955 RESID 166 (Y): -6.507 ----- -1.461 -0.021 -2.847 -1.341 RESID 167 (K): -7.194 ----- -0.235 -0.913 -1.321 0.211 RESID 168 (L): -6.733 ----- 0.790 -1.255 1.248 -0.425 RESID 169 (G): 4.792 ----- 0.778 1.262 ----- 0.971 RESID 170 (G): -2.046 ----- -0.715 -1.088 ----- 0.138 RESID 171 (A): 1.096 ----- 1.170 -1.028 -1.645 -0.279 RESID 172 (Q): 0.118 ----- -0.376 -0.081 0.587 0.236 RESID 173 (Q): 0.244 ----- 0.969 -2.154 -2.882 1.190 RESID 174 (H): -5.512 ----- -1.365 -0.380 -1.125 -0.041 RESID 175 (D): -3.155 ----- -0.526 -0.679 0.649 0.353 RESID 176 (S): -1.413 ----- -1.226 -1.753 -1.145 0.363 RESID 177 (V): -4.910 ----- -0.941 -1.545 1.180 -0.098 RESID 178 (R): 0.800 ----- 0.214 -1.076 -1.872 0.454 RESID 182 (W): -0.850 ----- 0.464 -2.148 0.657 -0.820 RESID 183 (V): 4.420 ----- ----- -3.236 -2.463 0.851 RESID 185 (M): 4.076 ----- -2.142 -1.677 -1.278 0.783 RESID 186 (F): 2.019 ----- 0.817 -0.679 -0.294 0.069 RESID 187 (S): -2.390 ----- -1.561 0.045 -0.628 0.369 RESID 188 (A): -4.651 ----- -0.586 -1.545 0.203 -0.289 RESID 189 (G): -1.920 ----- -2.107 -1.255 ----- 0.969 RESID 190 (Y): -5.112 ----- -1.379 -1.658 -0.065 -0.034 RESID 191 (R): -2.983 ----- ----- -3.228 -0.805 -1.473 DATA CS_STAT_INFO N RMS: 4.262 ppm Count: 173 Average Difference: 1.298 +/- 4.071 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: 1.363 ppm Count: 151 Average Difference: 0.050 +/- 1.366 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 173 Average Difference: 1.115 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 2.212 ppm Count: 143 Average Difference: 0.870 +/- 2.040 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 173 Average Difference: -0.126 +/- 0.600 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 116.555 2.659 RESID 2 (H): C 171.081 171.081 173.162 -2.081 RESID 2 (H): CA 52.288 52.288 56.894 -4.606 RESID 2 (H): CB 23.296 23.296 28.497 -5.201 RESID 2 (H): H 8.422 8.422 8.439 -0.017 RESID 3 (E): N 113.500 113.500 116.768 -3.268 RESID 3 (E): C 174.619 174.619 175.073 -0.454 RESID 3 (E): CA 53.662 53.662 55.805 -2.143 RESID 3 (E): CB 29.415 29.415 31.515 -2.100 RESID 3 (E): H 6.642 6.642 7.835 -1.193 RESID 4 (A): N 120.680 120.680 125.119 -4.439 RESID 4 (A): C 178.439 178.439 177.591 0.848 RESID 4 (A): CA 52.376 52.376 52.627 -0.251 RESID 4 (A): CB 17.443 17.443 17.632 -0.189 RESID 4 (A): H 8.701 8.701 8.542 0.159 RESID 5 (G): N 112.786 112.786 110.772 2.014 RESID 5 (G): C 173.309 173.309 173.901 -0.592 RESID 5 (G): CA 43.553 43.553 45.779 -2.226 RESID 5 (G): H 9.294 9.294 8.433 0.861 RESID 6 (E): N 121.755 121.755 120.716 1.039 RESID 6 (E): C 173.693 173.693 174.239 -0.546 RESID 6 (E): CA 56.018 56.018 55.931 0.087 RESID 6 (E): CB 31.188 31.188 31.366 -0.178 RESID 6 (E): H 7.955 7.955 7.736 0.219 RESID 7 (F): N 124.802 124.802 120.651 4.151 RESID 7 (F): C 174.039 174.039 172.727 1.312 RESID 7 (F): CA 54.333 54.333 57.178 -2.845 RESID 7 (F): CB 41.741 41.741 42.119 -0.378 RESID 7 (F): H 8.648 8.648 7.722 0.926 RESID 8 (F): N 121.132 121.132 116.112 5.020 RESID 8 (F): C 171.861 171.861 174.769 -2.908 RESID 8 (F): CA 54.549 54.549 56.048 -1.499 RESID 8 (F): CB 40.677 40.677 42.949 -2.272 RESID 8 (F): H 8.574 8.574 8.042 0.532 RESID 9 (M): N 120.391 120.391 118.118 2.273 RESID 9 (M): C 174.166 174.166 174.784 -0.618 RESID 9 (M): CA 52.199 52.199 54.594 -2.395 RESID 9 (M): CB 37.307 37.307 36.449 0.858 RESID 9 (M): H 8.541 8.541 9.515 -0.974 RESID 10 (R): N 117.892 117.892 115.585 2.307 RESID 10 (R): C 175.289 175.289 174.009 1.280 RESID 10 (R): CA 53.446 53.446 54.170 -0.724 RESID 10 (R): CB 31.366 31.366 33.741 -2.375 RESID 10 (R): H 8.357 8.357 8.921 -0.564 RESID 11 (A): N 119.664 119.664 121.972 -2.308 RESID 11 (A): C 176.057 176.057 176.534 -0.477 RESID 11 (A): CA 49.632 49.632 51.130 -1.498 RESID 11 (A): CB 21.518 21.518 20.174 1.344 RESID 11 (A): H 9.154 9.154 7.993 1.161 RESID 12 (G): N 106.262 106.262 107.261 -0.999 RESID 12 (G): C 172.068 172.068 172.998 -0.930 RESID 12 (G): CA 45.149 45.149 44.734 0.415 RESID 12 (G): H 8.655 8.655 8.201 0.454 RESID 13 (S): N 116.893 116.893 120.452 -3.559 RESID 13 (S): C 173.604 173.604 173.525 0.079 RESID 13 (S): CA 56.367 56.367 56.353 0.014 RESID 13 (S): CB 64.087 64.087 63.950 0.137 RESID 13 (S): H 8.644 8.644 8.387 0.257 RESID 14 (A): N 125.234 125.234 129.165 -3.931 RESID 14 (A): CA 49.627 49.627 51.592 -1.965 RESID 14 (A): CB 18.330 18.330 18.391 -0.061 RESID 14 (A): H 9.120 9.120 8.500 0.620 RESID 15 (T): N 121.303 121.303 121.339 -0.036 RESID 15 (T): C 175.230 175.230 173.435 1.795 RESID 15 (T): CA 60.895 60.895 61.786 -0.891 RESID 15 (T): CB 70.029 70.029 68.106 1.923 RESID 15 (T): H 9.351 9.351 8.119 1.232 RESID 16 (V): N 126.781 126.781 127.861 -1.080 RESID 16 (V): C 174.432 174.432 175.280 -0.848 RESID 16 (V): CA 60.806 60.806 62.130 -1.324 RESID 16 (V): CB 30.922 30.922 32.974 -2.052 RESID 16 (V): H 9.110 9.110 8.287 0.823 RESID 17 (R): N 129.806 129.806 128.872 0.934 RESID 17 (R): C 173.440 173.440 173.861 -0.421 RESID 17 (R): CA 51.407 51.407 52.554 -1.147 RESID 17 (R): CB 30.302 30.302 34.111 -3.808 RESID 17 (R): H 9.325 9.325 8.953 0.372 RESID 19 (T): N 114.402 114.402 114.195 0.207 RESID 19 (T): CA 61.022 61.022 60.832 0.190 RESID 19 (T): CB 69.142 69.142 69.786 -0.644 RESID 19 (T): H 8.021 8.021 7.725 0.296 RESID 20 (E): N 123.598 123.598 123.508 0.090 RESID 20 (E): C 177.007 177.007 175.482 1.525 RESID 20 (E): CA 55.480 55.480 56.233 -0.753 RESID 20 (E): CB 28.794 28.794 31.274 -2.480 RESID 20 (E): H 8.601 8.601 8.306 0.295 RESID 21 (G): N 110.237 110.237 110.119 0.118 RESID 21 (G): C 174.077 174.077 173.944 0.133 RESID 21 (G): CA 44.661 44.661 45.755 -1.095 RESID 21 (G): H 8.530 8.530 8.642 -0.112 RESID 22 (A): N 123.476 123.476 124.660 -1.184 RESID 22 (A): C 178.158 178.158 177.161 0.997 RESID 22 (A): CA 51.755 51.755 52.755 -1.000 RESID 22 (A): CB 17.778 17.778 17.011 0.767 RESID 22 (A): H 8.279 8.279 7.878 0.401 RESID 23 (G): N 107.265 107.265 105.554 1.711 RESID 23 (G): C 174.727 174.727 173.810 0.917 RESID 23 (G): CA 44.440 44.440 45.637 -1.197 RESID 23 (G): H 8.452 8.452 7.766 0.686 RESID 24 (G): N 108.306 108.306 111.674 -3.368 RESID 24 (G): C 174.786 174.786 174.807 -0.021 RESID 24 (G): CA 44.440 44.440 47.045 -2.605 RESID 24 (G): H 8.221 8.221 8.623 -0.402 RESID 25 (T): N 114.381 114.381 117.488 -3.107 RESID 25 (T): C 175.170 175.170 173.961 1.209 RESID 25 (T): CA 61.599 61.599 61.771 -0.172 RESID 25 (T): CB 68.521 68.521 69.190 -0.669 RESID 25 (T): H 8.213 8.213 8.087 0.126 RESID 26 (L): N 123.038 123.038 121.278 1.760 RESID 26 (L): C 177.918 177.918 176.330 1.588 RESID 26 (L): CA 54.682 54.682 55.542 -0.860 RESID 26 (L): CB 40.145 40.145 40.310 -0.165 RESID 26 (L): H 8.425 8.425 8.421 0.004 RESID 27 (G): N 108.786 108.786 106.426 2.360 RESID 27 (G): C 175.023 175.023 173.279 1.744 RESID 27 (G): CA 44.839 44.839 44.333 0.506 RESID 27 (G): H 8.260 8.260 7.776 0.484 RESID 28 (S): N 116.175 116.175 119.109 -2.934 RESID 28 (S): CA 58.140 58.140 58.389 -0.249 RESID 28 (S): CB 62.846 62.846 62.883 -0.037 RESID 28 (S): H 8.330 8.330 8.457 -0.127 RESID 29 (L): N 122.260 122.260 124.054 -1.794 RESID 29 (L): C 177.512 177.512 176.988 0.524 RESID 29 (L): CA 54.416 54.416 55.051 -0.635 RESID 29 (L): CB 40.322 40.322 43.995 -3.673 RESID 29 (L): H 8.157 8.157 7.683 0.474 RESID 30 (G): N 107.575 107.575 112.042 -4.467 RESID 30 (G): C 174.225 174.225 174.155 0.070 RESID 30 (G): CA 44.528 44.528 44.640 -0.112 RESID 30 (G): H 8.144 8.144 8.575 -0.431 RESID 31 (G): N 107.996 107.996 108.343 -0.347 RESID 31 (G): C 173.664 173.664 172.744 0.920 RESID 31 (G): CA 44.218 44.218 44.799 -0.581 RESID 31 (G): H 8.044 8.044 7.797 0.247 RESID 32 (F): N 119.248 119.248 118.876 0.372 RESID 32 (F): C 175.495 175.495 173.937 1.558 RESID 32 (F): CA 56.373 56.373 57.475 -1.102 RESID 32 (F): CB 39.258 39.258 41.465 -2.207 RESID 32 (F): H 8.181 8.181 8.510 -0.329 RESID 33 (S): N 117.720 117.720 117.460 0.260 RESID 33 (S): C 173.368 173.368 172.598 0.770 RESID 33 (S): CA 55.746 55.746 57.503 -1.757 RESID 33 (S): CB 64.265 64.265 65.704 -1.440 RESID 33 (S): H 8.771 8.771 8.431 0.340 RESID 34 (V): N 123.007 123.007 113.947 9.060 RESID 34 (V): CA 59.426 59.426 59.738 -0.312 RESID 34 (V): CB 32.785 32.785 35.181 -2.396 RESID 34 (V): H 8.525 8.525 8.123 0.402 RESID 35 (T): N 115.459 115.459 111.915 3.544 RESID 35 (T): CA 61.200 61.200 61.848 -0.648 RESID 35 (T): CB 69.851 69.851 69.000 0.851 RESID 35 (T): H 8.147 8.147 8.186 -0.039 RESID 36 (N): N 118.274 118.274 123.784 -5.510 RESID 36 (N): CA 51.407 51.407 52.277 -0.870 RESID 36 (N): CB 38.105 38.105 42.097 -3.992 RESID 36 (N): H 8.719 8.719 8.298 0.421 RESID 37 (N): N 115.657 115.657 116.356 -0.699 RESID 37 (N): CA 54.865 54.865 53.358 1.507 RESID 37 (N): CB 44.312 44.312 41.403 2.909 RESID 37 (N): H 8.432 8.432 8.446 -0.014 RESID 38 (T): N 122.444 122.444 116.668 5.776 RESID 38 (T): CA 61.288 61.288 63.004 -1.716 RESID 38 (T): CB 69.142 69.142 67.826 1.316 RESID 38 (T): H 8.095 8.095 8.506 -0.411 RESID 40 (L): N 120.457 120.457 119.051 1.406 RESID 40 (L): CA 54.327 54.327 54.211 0.116 RESID 40 (L): CB 41.218 41.218 42.878 -1.660 RESID 40 (L): H 6.902 6.902 8.204 -1.302 RESID 41 (G): N 111.223 111.223 110.743 0.480 RESID 41 (G): C 171.034 171.034 172.758 -1.724 RESID 41 (G): CA 42.843 42.843 43.572 -0.729 RESID 41 (G): H 8.978 8.978 8.582 0.396 RESID 42 (L): N 122.123 122.123 121.114 1.009 RESID 42 (L): C 175.350 175.350 174.410 0.940 RESID 42 (L): CA 52.155 52.155 54.545 -2.390 RESID 42 (L): CB 45.377 45.377 46.403 -1.026 RESID 42 (L): H 8.679 8.679 8.801 -0.122 RESID 43 (T): N 109.917 109.917 117.632 -7.715 RESID 43 (T): C 173.516 173.516 173.113 0.403 RESID 43 (T): CA 58.057 58.057 60.603 -2.546 RESID 43 (T): CB 70.029 70.029 71.604 -1.575 RESID 43 (T): H 8.792 8.792 8.367 0.425 RESID 44 (F): N 118.699 118.699 121.041 -2.342 RESID 44 (F): C 173.917 173.917 173.746 0.171 RESID 44 (F): CA 55.480 55.480 57.222 -1.742 RESID 44 (F): CB 40.765 40.765 42.818 -2.053 RESID 44 (F): H 8.566 8.566 8.888 -0.322 RESID 45 (T): N 118.229 118.229 114.807 3.422 RESID 45 (T): C 170.886 170.886 173.246 -2.360 RESID 45 (T): CA 60.097 60.097 59.487 0.610 RESID 45 (T): CB 68.433 68.433 71.170 -2.737 RESID 45 (T): H 7.903 7.903 8.656 -0.753 RESID 46 (Y): N 124.450 124.450 120.596 3.854 RESID 46 (Y): C 174.254 174.254 174.695 -0.441 RESID 46 (Y): CA 54.150 54.150 55.440 -1.290 RESID 46 (Y): CB 42.273 42.273 40.471 1.802 RESID 46 (Y): H 8.941 8.941 8.325 0.616 RESID 47 (M): N 123.598 123.598 124.879 -1.281 RESID 47 (M): C 175.082 175.082 175.495 -0.413 RESID 47 (M): CA 50.425 50.425 55.948 -5.523 RESID 47 (M): CB 26.222 26.222 33.407 -7.185 RESID 47 (M): H 7.798 7.798 8.884 -1.086 RESID 48 (A): N 129.975 129.975 127.240 2.735 RESID 48 (A): C 178.568 178.568 177.051 1.517 RESID 48 (A): CA 53.305 53.305 54.036 -0.731 RESID 48 (A): CB 17.712 17.712 20.891 -3.179 RESID 48 (A): H 8.717 8.717 8.644 0.073 RESID 49 (T): N 106.011 106.011 110.277 -4.266 RESID 49 (T): C 171.950 171.950 172.830 -0.880 RESID 49 (T): CA 57.786 57.786 62.770 -4.984 RESID 49 (T): CB 70.535 70.535 68.057 2.478 RESID 49 (T): H 8.072 8.072 8.121 -0.049 RESID 50 (D): N 114.062 114.062 121.781 -7.719 RESID 50 (D): C 175.318 175.318 175.489 -0.171 RESID 50 (D): CA 54.776 54.776 55.102 -0.326 RESID 50 (D): CB 39.790 39.790 41.119 -1.329 RESID 50 (D): H 8.390 8.390 8.097 0.293 RESID 51 (N): N 111.850 111.850 114.997 -3.147 RESID 51 (N): C 171.684 171.684 173.550 -1.866 RESID 51 (N): CA 54.416 54.416 54.739 -0.323 RESID 51 (N): CB 40.233 40.233 38.006 2.227 RESID 51 (N): H 7.887 7.887 8.596 -0.709 RESID 52 (I): N 118.929 118.929 111.649 7.280 RESID 52 (I): C 175.495 175.495 174.837 0.658 RESID 52 (I): CA 59.648 59.648 59.136 0.512 RESID 52 (I): CB 37.484 37.484 39.222 -1.738 RESID 52 (I): H 7.707 7.707 7.188 0.519 RESID 53 (G): N 114.998 114.998 114.765 0.233 RESID 53 (G): C 171.536 171.536 172.764 -1.228 RESID 53 (G): CA 42.932 42.932 43.373 -0.441 RESID 53 (G): H 8.678 8.678 9.164 -0.486 RESID 54 (V): N 118.327 118.327 121.436 -3.109 RESID 54 (V): C 173.309 173.309 174.570 -1.261 RESID 54 (V): CA 59.648 59.648 61.001 -1.353 RESID 54 (V): CB 32.873 32.873 33.021 -0.148 RESID 54 (V): H 8.734 8.734 8.374 0.360 RESID 55 (E): N 126.907 126.907 128.648 -1.741 RESID 55 (E): C 173.575 173.575 174.957 -1.382 RESID 55 (E): CA 53.269 53.269 54.233 -0.964 RESID 55 (E): CB 34.727 34.727 31.957 2.770 RESID 55 (E): H 9.084 9.084 8.592 0.492 RESID 56 (L): N 126.739 126.739 128.532 -1.793 RESID 56 (L): C 174.786 174.786 175.511 -0.725 RESID 56 (L): CA 51.933 51.933 53.909 -1.976 RESID 56 (L): CB 45.022 45.022 43.793 1.229 RESID 56 (L): H 9.168 9.168 9.207 -0.039 RESID 57 (L): N 127.189 127.189 125.461 1.728 RESID 57 (L): C 174.579 174.579 175.037 -0.458 RESID 57 (L): CA 53.091 53.091 53.648 -0.557 RESID 57 (L): CB 43.160 43.160 45.597 -2.437 RESID 57 (L): H 9.174 9.174 8.387 0.787 RESID 58 (A): N 125.061 125.061 124.477 0.584 RESID 58 (A): C 172.925 172.925 175.208 -2.283 RESID 58 (A): CA 48.924 48.924 51.035 -2.111 RESID 58 (A): CB 21.079 21.079 22.686 -1.607 RESID 58 (A): H 9.435 9.435 8.622 0.813 RESID 59 (A): N 116.911 116.911 123.388 -6.477 RESID 59 (A): C 176.248 176.248 176.259 -0.011 RESID 59 (A): CA 50.071 50.071 51.674 -1.603 RESID 59 (A): CB 19.659 19.659 20.287 -0.628 RESID 59 (A): H 6.833 6.833 8.186 -1.353 RESID 60 (T): N 105.771 105.771 113.609 -7.838 RESID 60 (T): C 170.975 170.975 174.066 -3.091 RESID 60 (T): CA 59.515 59.515 60.761 -1.246 RESID 60 (T): CB 63.487 63.487 68.442 -4.955 RESID 60 (T): H 7.718 7.718 8.373 -0.655 RESID 62 (F): N 122.473 122.473 116.764 5.709 RESID 62 (F): C 174.934 174.934 174.840 0.094 RESID 62 (F): CA 56.721 56.721 57.273 -0.552 RESID 62 (F): CB 39.613 39.613 39.560 0.052 RESID 62 (F): H 8.251 8.251 7.556 0.695 RESID 63 (R): N 118.016 118.016 124.581 -6.565 RESID 63 (R): C 174.423 174.423 173.753 0.670 RESID 63 (R): CA 52.648 52.648 56.005 -3.357 RESID 63 (R): CB 31.898 31.898 33.482 -1.584 RESID 63 (R): H 7.378 7.378 8.151 -0.773 RESID 64 (H): N 120.040 120.040 119.168 0.872 RESID 64 (H): CA 52.953 52.953 55.389 -2.436 RESID 64 (H): H 8.588 8.588 8.066 0.522 RESID 66 (I): N 122.668 122.668 123.402 -0.734 RESID 66 (I): C 175.141 175.141 175.748 -0.607 RESID 66 (I): CA 57.963 57.963 61.035 -3.072 RESID 66 (I): CB 38.637 38.637 39.391 -0.754 RESID 66 (I): H 8.726 8.726 8.024 0.702 RESID 67 (G): N 114.948 114.948 112.513 2.435 RESID 67 (G): C 172.570 172.570 173.380 -0.810 RESID 67 (G): CA 44.129 44.129 44.946 -0.817 RESID 67 (G): H 8.780 8.780 8.375 0.405 RESID 68 (T): N 106.079 106.079 113.091 -7.012 RESID 68 (T): C 175.574 175.574 174.566 1.008 RESID 68 (T): CA 58.672 58.672 60.507 -1.835 RESID 68 (T): CB 71.270 71.270 70.451 0.819 RESID 68 (T): H 7.431 7.431 7.503 -0.072 RESID 69 (R): N 122.303 122.303 122.793 -0.490 RESID 69 (R): C 178.298 178.298 177.550 0.748 RESID 69 (R): CA 58.229 58.229 59.128 -0.899 RESID 69 (R): CB 28.173 28.173 30.105 -1.932 RESID 69 (R): H 8.783 8.783 8.793 -0.010 RESID 70 (A): N 117.681 117.681 117.780 -0.099 RESID 70 (A): C 179.281 179.281 177.243 2.038 RESID 70 (A): CA 53.269 53.269 53.396 -0.127 RESID 70 (A): CB 17.975 17.975 18.556 -0.581 RESID 70 (A): H 8.262 8.262 8.359 -0.097 RESID 71 (T): N 105.486 105.486 109.100 -3.614 RESID 71 (T): C 176.136 176.136 175.399 0.737 RESID 71 (T): CA 60.895 60.895 62.720 -1.825 RESID 71 (T): CB 70.383 70.383 69.349 1.034 RESID 71 (T): H 7.473 7.473 7.775 -0.302 RESID 72 (G): N 111.099 111.099 109.754 1.345 RESID 72 (G): C 175.052 175.052 174.196 0.856 RESID 72 (G): CA 44.046 44.046 45.271 -1.225 RESID 72 (G): H 8.194 8.194 7.539 0.655 RESID 73 (D): N 121.919 121.919 123.742 -1.823 RESID 73 (D): C 177.889 177.889 176.676 1.213 RESID 73 (D): CA 55.042 55.042 52.817 2.225 RESID 73 (D): CB 39.524 39.524 41.944 -2.420 RESID 73 (D): H 8.668 8.668 8.082 0.586 RESID 74 (I): N 117.113 117.113 120.111 -2.998 RESID 74 (I): C 175.013 175.013 174.998 0.015 RESID 74 (I): CA 59.914 59.914 62.441 -2.527 RESID 74 (I): CB 41.297 41.297 36.500 4.797 RESID 74 (I): H 9.327 9.327 7.836 1.491 RESID 75 (A): N 121.329 121.329 129.099 -7.770 RESID 75 (A): CA 50.425 50.425 50.969 -0.544 RESID 75 (A): CB 21.523 21.523 21.972 -0.449 RESID 75 (A): H 8.086 8.086 7.900 0.186 RESID 76 (T): N 116.168 116.168 113.885 2.283 RESID 76 (T): C 173.043 173.043 173.509 -0.466 RESID 76 (T): CA 60.540 60.540 60.824 -0.284 RESID 76 (T): CB 69.674 69.674 68.399 1.275 RESID 76 (T): H 8.539 8.539 7.938 0.601 RESID 77 (V): N 117.996 117.996 120.818 -2.822 RESID 77 (V): C 174.964 174.964 174.349 0.615 RESID 77 (V): CA 57.348 57.348 59.157 -1.809 RESID 77 (V): CB 34.026 34.026 34.690 -0.664 RESID 77 (V): H 8.578 8.578 7.538 1.040 RESID 78 (H): N 116.541 116.541 126.151 -9.610 RESID 78 (H): C 173.634 173.634 175.021 -1.387 RESID 78 (H): CA 52.825 52.825 57.246 -4.421 RESID 78 (H): CB 29.947 29.947 30.661 -0.714 RESID 78 (H): H 7.822 7.822 9.101 -1.279 RESID 79 (H): N 113.176 113.176 122.772 -9.596 RESID 79 (H): C 173.841 173.841 174.309 -0.468 RESID 79 (H): CA 54.416 54.416 54.545 -0.129 RESID 79 (H): CB 34.026 34.026 33.206 0.820 RESID 79 (H): H 7.912 7.912 8.246 -0.334 RESID 80 (L): N 118.153 118.153 122.728 -4.575 RESID 80 (L): C 177.821 177.821 175.707 2.114 RESID 80 (L): CA 50.159 50.159 50.842 -0.683 RESID 80 (L): CB 46.263 46.263 43.963 2.300 RESID 80 (L): H 8.205 8.205 8.441 -0.236 RESID 83 (T): N 115.326 115.326 118.912 -3.586 RESID 83 (T): C 171.362 171.362 173.648 -2.286 RESID 83 (T): CA 60.540 60.540 61.257 -0.717 RESID 83 (T): CB 72.068 72.068 72.331 -0.263 RESID 83 (T): H 7.688 7.688 8.625 -0.937 RESID 84 (L): N 129.848 129.848 125.603 4.245 RESID 84 (L): C 174.373 174.373 175.142 -0.769 RESID 84 (L): CA 52.421 52.421 54.590 -2.169 RESID 84 (L): CB 44.756 44.756 45.037 -0.281 RESID 84 (L): H 9.013 9.013 8.488 0.525 RESID 85 (M): N 121.374 121.374 120.263 1.111 RESID 85 (M): C 175.407 175.407 174.218 1.189 RESID 85 (M): CA 52.421 52.421 54.134 -1.713 RESID 85 (M): CB 34.558 34.558 37.707 -3.149 RESID 85 (M): H 9.823 9.823 8.847 0.976 RESID 86 (A): N 123.689 123.689 122.330 1.359 RESID 86 (A): C 176.205 176.205 175.369 0.836 RESID 86 (A): CA 49.805 49.805 51.214 -1.409 RESID 86 (A): CB 18.951 18.951 21.939 -2.989 RESID 86 (A): H 9.080 9.080 8.798 0.282 RESID 87 (Q): N 116.548 116.548 122.524 -5.976 RESID 87 (Q): C 175.495 175.495 173.421 2.074 RESID 87 (Q): CA 53.358 53.358 54.449 -1.091 RESID 87 (Q): CB 34.292 34.292 32.345 1.947 RESID 87 (Q): H 9.061 9.061 9.052 0.009 RESID 88 (W): N 119.609 119.609 117.030 2.579 RESID 88 (W): C 174.727 174.727 173.366 1.361 RESID 88 (W): CA 54.954 54.954 56.725 -1.771 RESID 88 (W): CB 30.479 30.479 31.713 -1.234 RESID 88 (W): H 8.893 8.893 8.628 0.265 RESID 89 (Y): N 124.849 124.849 118.288 6.561 RESID 89 (Y): C 176.382 176.382 174.539 1.843 RESID 89 (Y): CA 55.042 55.042 55.791 -0.749 RESID 89 (Y): H 8.815 8.815 8.515 0.300 RESID 90 (F): N 122.137 122.137 125.608 -3.471 RESID 90 (F): C 176.304 176.304 174.743 1.561 RESID 90 (F): CA 57.821 57.821 58.892 -1.071 RESID 90 (F): CB 38.460 38.460 41.076 -2.616 RESID 90 (F): H 9.171 9.171 8.434 0.737 RESID 91 (G): N 108.961 108.961 111.749 -2.788 RESID 91 (G): C 172.748 172.748 174.423 -1.675 RESID 91 (G): CA 44.331 44.331 45.454 -1.123 RESID 91 (G): H 9.342 9.342 8.794 0.548 RESID 92 (D): N 119.869 119.869 117.904 1.965 RESID 92 (D): C 175.968 175.968 176.813 -0.845 RESID 92 (D): CA 51.622 51.622 55.990 -4.368 RESID 92 (D): CB 41.563 41.563 39.968 1.595 RESID 92 (D): H 8.612 8.612 8.831 -0.219 RESID 93 (A): N 117.665 117.665 122.186 -4.521 RESID 93 (A): C 178.748 178.748 176.953 1.795 RESID 93 (A): CA 53.180 53.180 52.197 0.983 RESID 93 (A): CB 16.911 16.911 19.831 -2.920 RESID 93 (A): H 8.673 8.673 7.930 0.743 RESID 94 (S): N 115.062 115.062 115.567 -0.505 RESID 94 (S): C 175.348 175.348 173.660 1.688 RESID 94 (S): CA 58.185 58.185 58.440 -0.254 RESID 94 (S): CB 62.757 62.757 62.594 0.163 RESID 94 (S): H 8.902 8.902 8.497 0.405 RESID 95 (S): N 120.754 120.754 116.002 4.752 RESID 95 (S): CA 58.451 58.451 57.361 1.090 RESID 95 (S): CB 62.580 62.580 63.780 -1.200 RESID 95 (S): H 7.922 7.922 7.752 0.170 RESID 96 (K): N 120.924 120.924 119.437 1.487 RESID 96 (K): CA 54.599 54.599 58.249 -3.650 RESID 96 (K): CB 31.366 31.366 32.072 -0.706 RESID 96 (K): H 8.555 8.555 8.217 0.338 RESID 97 (F): N 117.773 117.773 114.941 2.832 RESID 97 (F): CA 54.688 54.688 56.175 -1.487 RESID 97 (F): CB 40.322 40.322 39.796 0.526 RESID 97 (F): H 7.596 7.596 6.875 0.721 RESID 98 (R): N 120.982 120.982 120.771 0.211 RESID 98 (R): C 173.047 173.047 174.200 -1.153 RESID 98 (R): CA 52.471 52.471 53.677 -1.206 RESID 98 (R): CB 31.632 31.632 31.996 -0.364 RESID 98 (R): H 8.823 8.823 8.905 -0.082 RESID 100 (Y): N 117.775 117.775 117.023 0.752 RESID 100 (Y): C 173.047 173.047 174.700 -1.653 RESID 100 (Y): CA 54.954 54.954 57.498 -2.544 RESID 100 (Y): CB 39.524 39.524 40.096 -0.572 RESID 100 (Y): H 8.885 8.885 8.610 0.275 RESID 101 (V): N 111.744 111.744 122.697 -10.953 RESID 101 (V): C 173.457 173.457 175.138 -1.681 RESID 101 (V): CA 57.105 57.105 59.930 -2.825 RESID 101 (V): CB 34.381 34.381 33.664 0.716 RESID 101 (V): H 8.365 8.365 8.423 -0.058 RESID 102 (G): N 108.300 108.300 113.566 -5.266 RESID 102 (G): C 171.241 171.241 171.725 -0.484 RESID 102 (G): CA 44.972 44.972 45.691 -0.719 RESID 102 (G): H 8.271 8.271 8.624 -0.353 RESID 103 (A): N 120.836 120.836 121.990 -1.154 RESID 103 (A): C 175.614 175.614 175.887 -0.273 RESID 103 (A): CA 49.833 49.833 50.718 -0.885 RESID 103 (A): CB 21.718 21.718 22.596 -0.878 RESID 103 (A): H 9.048 9.048 8.289 0.759 RESID 104 (G): N 107.477 107.477 108.492 -1.015 RESID 104 (G): C 171.832 171.832 173.007 -1.175 RESID 104 (G): CA 46.479 46.479 43.060 3.419 RESID 104 (G): H 8.661 8.661 8.266 0.395 RESID 105 (I): N 118.575 118.575 117.648 0.927 RESID 105 (I): C 172.275 172.275 173.940 -1.665 RESID 105 (I): CA 57.348 57.348 60.880 -3.533 RESID 105 (I): CB 41.652 41.652 41.426 0.226 RESID 105 (I): H 9.020 9.020 8.328 0.692 RESID 106 (N): N 123.879 123.879 124.628 -0.749 RESID 106 (N): C 171.418 171.418 173.441 -2.023 RESID 106 (N): CA 51.584 51.584 51.564 0.020 RESID 106 (N): CB 40.854 40.854 41.286 -0.432 RESID 106 (N): H 9.659 9.659 8.839 0.820 RESID 107 (Y): N 125.744 125.744 128.279 -2.535 RESID 107 (Y): C 173.073 173.073 174.948 -1.875 RESID 107 (Y): CA 54.504 54.504 57.040 -2.536 RESID 107 (Y): CB 40.854 40.854 40.203 0.651 RESID 107 (Y): H 8.273 8.273 8.689 -0.416 RESID 108 (T): N 119.337 119.337 119.280 0.057 RESID 108 (T): C 172.457 172.457 173.876 -1.419 RESID 108 (T): CA 60.452 60.452 59.808 0.644 RESID 108 (T): CB 69.319 69.319 71.613 -2.294 RESID 108 (T): H 8.446 8.446 8.791 -0.345 RESID 109 (T): N 118.655 118.655 116.990 1.665 RESID 109 (T): C 171.625 171.625 173.454 -1.829 RESID 109 (T): CA 56.810 56.810 60.616 -3.806 RESID 109 (T): H 7.548 7.548 8.524 -0.976 RESID 112 (D): N 116.796 116.796 122.147 -5.351 RESID 112 (D): C 175.490 175.490 174.513 0.977 RESID 112 (D): CA 53.884 53.884 54.681 -0.797 RESID 112 (D): CB 37.662 37.662 43.039 -5.377 RESID 112 (D): H 8.995 8.995 8.737 0.258 RESID 113 (N): N 117.801 117.801 120.113 -2.312 RESID 113 (N): C 175.702 175.702 174.799 0.903 RESID 113 (N): CA 50.736 50.736 52.539 -1.803 RESID 113 (N): CB 39.348 39.348 41.605 -2.257 RESID 113 (N): H 8.410 8.410 8.468 -0.058 RESID 114 (G): N 107.744 107.744 108.749 -1.005 RESID 114 (G): C 171.979 171.979 173.890 -1.911 RESID 114 (G): CA 44.794 44.794 44.645 0.149 RESID 114 (G): H 8.557 8.557 7.792 0.765 RESID 115 (F): N 119.554 119.554 117.661 1.893 RESID 115 (F): C 176.192 176.192 174.567 1.625 RESID 115 (F): CA 57.490 57.490 58.636 -1.146 RESID 115 (F): CB 39.081 39.081 38.284 0.797 RESID 115 (F): H 8.607 8.607 8.000 0.607 RESID 116 (N): N 120.356 120.356 119.374 0.982 RESID 116 (N): C 175.407 175.407 175.324 0.083 RESID 116 (N): CA 50.071 50.071 52.567 -2.496 RESID 116 (N): CB 37.041 37.041 41.471 -4.431 RESID 116 (N): H 8.240 8.240 8.554 -0.314 RESID 117 (D): N 117.610 117.610 120.561 -2.951 RESID 117 (D): C 178.298 178.298 177.951 0.347 RESID 117 (D): CA 57.348 57.348 57.787 -0.439 RESID 117 (D): CB 38.548 38.548 40.868 -2.320 RESID 117 (D): H 8.460 8.460 8.907 -0.447 RESID 118 (H): N 118.493 118.493 117.864 0.629 RESID 118 (H): C 177.821 177.821 177.495 0.326 RESID 118 (H): CA 56.766 56.766 59.171 -2.405 RESID 118 (H): CB 26.727 26.727 29.894 -3.167 RESID 118 (H): H 8.185 8.185 8.510 -0.325 RESID 119 (G): N 107.937 107.937 106.819 1.118 RESID 119 (G): C 175.082 175.082 176.096 -1.014 RESID 119 (G): CA 46.612 46.612 46.917 -0.305 RESID 119 (G): H 8.788 8.788 8.561 0.227 RESID 120 (K): N 122.898 122.898 122.201 0.697 RESID 120 (K): C 181.612 181.612 179.332 2.280 RESID 120 (K): CA 58.717 58.717 59.780 -1.063 RESID 120 (K): CB 30.656 30.656 32.509 -1.853 RESID 120 (K): H 8.890 8.890 8.331 0.559 RESID 121 (E): N 120.995 120.995 119.154 1.841 RESID 121 (E): C 177.327 177.327 176.595 0.732 RESID 121 (E): CA 57.653 57.653 58.408 -0.755 RESID 121 (E): CB 27.730 27.730 29.531 -1.801 RESID 121 (E): H 8.234 8.234 7.892 0.342 RESID 122 (A): N 119.811 119.811 119.289 0.522 RESID 122 (A): C 176.500 176.500 177.505 -1.005 RESID 122 (A): CA 51.042 51.042 51.361 -0.319 RESID 122 (A): CB 16.710 16.710 19.840 -3.130 RESID 122 (A): H 7.259 7.259 7.289 -0.030 RESID 123 (G): N 103.863 103.863 107.446 -3.583 RESID 123 (G): C 175.082 175.082 174.425 0.657 RESID 123 (G): CA 44.264 44.264 45.770 -1.506 RESID 123 (G): H 7.745 7.745 7.700 0.045 RESID 124 (L): N 123.722 123.722 119.304 4.418 RESID 124 (L): C 176.293 176.293 175.162 1.131 RESID 124 (L): CA 53.269 53.269 54.091 -0.822 RESID 124 (L): CB 38.016 38.016 43.954 -5.938 RESID 124 (L): H 7.461 7.461 8.194 -0.733 RESID 125 (S): N 114.112 114.112 115.691 -1.579 RESID 125 (S): C 173.250 173.250 173.543 -0.293 RESID 125 (S): CA 57.259 57.259 58.092 -0.833 RESID 125 (S): CB 65.684 65.684 65.578 0.106 RESID 125 (S): H 8.809 8.809 8.320 0.489 RESID 126 (D): N 117.817 117.817 122.341 -4.524 RESID 126 (D): C 174.107 174.107 178.240 -4.133 RESID 126 (D): CA 54.593 54.593 57.623 -3.030 RESID 126 (D): CB 38.726 38.726 40.689 -1.963 RESID 126 (D): H 9.035 9.035 8.533 0.502 RESID 127 (L): N 120.160 120.160 115.070 5.090 RESID 127 (L): C 176.726 176.726 175.556 1.170 RESID 127 (L): CA 54.371 54.371 57.210 -2.839 RESID 127 (L): CB 40.322 40.322 41.935 -1.613 RESID 127 (L): H 8.109 8.109 8.219 -0.110 RESID 128 (S): N 120.909 120.909 117.074 3.835 RESID 128 (S): C 172.038 172.038 173.405 -1.367 RESID 128 (S): CA 57.120 57.120 58.571 -1.451 RESID 128 (S): CB 64.353 64.353 63.492 0.861 RESID 128 (S): H 9.499 9.499 8.171 1.328 RESID 129 (L): N 122.260 122.260 127.105 -4.845 RESID 129 (L): C 176.411 176.411 174.857 1.554 RESID 129 (L): CA 53.839 53.839 55.415 -1.576 RESID 129 (L): CB 42.539 42.539 45.462 -2.923 RESID 129 (L): H 8.182 8.182 8.418 -0.236 RESID 130 (K): N 122.490 122.490 124.261 -1.771 RESID 130 (K): C 176.754 176.754 174.747 2.007 RESID 130 (K): CA 55.042 55.042 53.595 1.447 RESID 130 (K): CB 32.518 32.518 34.775 -2.257 RESID 130 (K): H 7.536 7.536 8.265 -0.729 RESID 131 (D): N 123.217 123.217 119.123 4.094 RESID 131 (D): C 175.998 175.998 176.348 -0.350 RESID 131 (D): CA 54.460 54.460 54.870 -0.410 RESID 131 (D): CB 40.233 40.233 40.989 -0.756 RESID 131 (D): H 8.782 8.782 8.454 0.328 RESID 132 (S): N 115.445 115.445 116.872 -1.427 RESID 132 (S): C 171.920 171.920 173.705 -1.785 RESID 132 (S): CA 55.790 55.790 57.458 -1.668 RESID 132 (S): CB 64.087 64.087 63.107 0.980 RESID 132 (S): H 9.016 9.016 8.376 0.640 RESID 133 (W): N 124.389 124.389 125.411 -1.022 RESID 133 (W): C 178.243 178.243 174.981 3.262 RESID 133 (W): CA 55.309 55.309 53.306 2.002 RESID 133 (W): CB 31.401 31.401 29.852 1.549 RESID 133 (W): H 7.896 7.896 7.489 0.407 RESID 134 (G): N 107.658 107.658 110.096 -2.438 RESID 134 (G): C 171.123 171.123 171.891 -0.768 RESID 134 (G): CA 44.750 44.750 45.420 -0.670 RESID 134 (G): H 8.896 8.896 8.225 0.671 RESID 135 (A): N 122.244 122.244 120.411 1.833 RESID 135 (A): C 174.875 174.875 175.477 -0.602 RESID 135 (A): CA 51.141 51.141 50.571 0.570 RESID 135 (A): CB 19.306 19.306 21.759 -2.453 RESID 135 (A): H 8.946 8.946 8.320 0.626 RESID 136 (A): N 118.579 118.579 119.474 -0.895 RESID 136 (A): C 175.434 175.434 176.260 -0.826 RESID 136 (A): CA 49.494 49.494 50.729 -1.235 RESID 136 (A): CB 23.207 23.207 21.781 1.426 RESID 136 (A): H 8.111 8.111 8.270 -0.159 RESID 137 (G): N 105.005 105.005 107.285 -2.280 RESID 137 (G): C 171.300 171.300 174.088 -2.788 RESID 137 (G): CA 43.182 43.182 44.333 -1.151 RESID 137 (G): H 8.933 8.933 8.447 0.486 RESID 138 (Q): N 115.695 115.695 125.417 -9.722 RESID 138 (Q): CA 53.263 53.263 55.099 -1.836 RESID 138 (Q): H 8.559 8.559 8.161 0.398 RESID 140 (G): N 110.307 110.307 111.178 -0.871 RESID 140 (G): C 171.329 171.329 172.216 -0.887 RESID 140 (G): CA 44.617 44.617 43.191 1.426 RESID 140 (G): H 7.936 7.936 8.351 -0.415 RESID 141 (V): N 112.233 112.233 117.604 -5.371 RESID 141 (V): C 171.979 171.979 173.876 -1.897 RESID 141 (V): CA 59.914 59.914 61.367 -1.453 RESID 141 (V): CB 33.937 33.937 35.642 -1.705 RESID 141 (V): H 8.646 8.646 8.200 0.446 RESID 142 (D): N 122.520 122.520 126.936 -4.416 RESID 142 (D): C 175.259 175.259 174.358 0.901 RESID 142 (D): CA 51.711 51.711 52.576 -0.865 RESID 142 (D): CB 43.780 43.780 43.925 -0.145 RESID 142 (D): H 7.402 7.402 8.605 -1.203 RESID 143 (Y): N 122.331 122.331 127.093 -4.762 RESID 143 (Y): C 173.870 173.870 173.369 0.501 RESID 143 (Y): CA 54.948 54.948 56.273 -1.325 RESID 143 (Y): CB 40.765 40.765 42.434 -1.669 RESID 143 (Y): H 9.396 9.396 9.114 0.282 RESID 144 (L): N 130.341 130.341 127.402 2.939 RESID 144 (L): C 174.786 174.786 175.058 -0.272 RESID 144 (L): CA 55.524 55.524 54.864 0.660 RESID 144 (L): CB 40.677 40.677 42.758 -2.081 RESID 144 (L): H 8.313 8.313 8.502 -0.189 RESID 145 (I): N 124.602 124.602 126.570 -1.968 RESID 145 (I): C 177.593 177.593 175.048 2.545 RESID 145 (I): CA 60.097 60.097 60.722 -0.625 RESID 145 (I): CB 36.864 36.864 39.938 -3.074 RESID 145 (I): H 8.809 8.809 8.102 0.707 RESID 146 (N): N 118.348 118.348 117.007 1.341 RESID 146 (N): CA 51.318 51.318 52.146 -0.828 RESID 146 (N): CB 36.952 36.952 40.643 -3.691 RESID 146 (N): H 8.362 8.362 8.213 0.149 RESID 147 (R): N 113.940 113.940 119.615 -5.675 RESID 147 (R): C 176.470 176.470 176.199 0.271 RESID 147 (R): CA 58.584 58.584 58.217 0.367 RESID 147 (R): CB 28.705 28.705 30.596 -1.891 RESID 147 (R): H 8.072 8.072 8.657 -0.585 RESID 148 (D): N 112.938 112.938 117.116 -4.178 RESID 148 (D): C 174.373 174.373 174.147 0.226 RESID 148 (D): CA 54.327 54.327 53.783 0.544 RESID 148 (D): CB 42.628 42.628 42.026 0.602 RESID 148 (D): H 7.668 7.668 8.600 -0.932 RESID 149 (W): N 116.148 116.148 118.751 -2.603 RESID 149 (W): C 175.574 175.574 174.381 1.193 RESID 149 (W): CA 55.486 55.486 55.939 -0.453 RESID 149 (W): CB 31.720 31.720 31.292 0.428 RESID 149 (W): H 7.788 7.788 7.536 0.252 RESID 150 (L): N 118.106 118.106 120.047 -1.941 RESID 150 (L): C 175.141 175.141 175.987 -0.846 RESID 150 (L): CA 52.155 52.155 53.024 -0.869 RESID 150 (L): CB 44.401 44.401 45.207 -0.806 RESID 150 (L): H 9.306 9.306 8.609 0.697 RESID 151 (V): N 115.211 115.211 117.871 -2.660 RESID 151 (V): C 173.524 173.524 173.692 -0.168 RESID 151 (V): CA 59.299 59.299 61.663 -2.364 RESID 151 (V): CB 33.849 33.849 34.517 -0.668 RESID 151 (V): H 9.293 9.293 8.513 0.780 RESID 152 (N): N 124.526 124.526 125.826 -1.300 RESID 152 (N): CA 51.755 51.755 51.122 0.633 RESID 152 (N): CB 42.628 42.628 42.142 0.485 RESID 152 (N): H 8.893 8.893 8.874 0.019 RESID 153 (M): N 118.533 118.533 121.764 -3.231 RESID 153 (M): C 173.987 173.987 174.449 -0.462 RESID 153 (M): CA 54.017 54.017 53.906 0.111 RESID 153 (M): CB 36.243 36.243 36.385 -0.142 RESID 153 (M): H 8.003 8.003 8.690 -0.687 RESID 154 (S): N 113.225 113.225 119.519 -6.294 RESID 154 (S): C 172.120 172.120 174.003 -1.883 RESID 154 (S): CA 56.550 56.550 57.287 -0.737 RESID 154 (S): CB 64.619 64.619 64.433 0.186 RESID 154 (S): H 9.191 9.191 8.557 0.634 RESID 155 (V): N 119.543 119.543 114.844 4.699 RESID 155 (V): C 173.973 173.973 174.704 -0.731 RESID 155 (V): CA 59.382 59.382 60.582 -1.200 RESID 155 (V): H 9.190 9.190 8.014 1.176 RESID 156 (W): N 124.596 124.596 118.420 6.176 RESID 156 (W): C 175.237 175.237 174.679 0.558 RESID 156 (W): CA 53.263 53.263 55.192 -1.929 RESID 156 (W): CB 33.228 33.228 30.958 2.270 RESID 156 (W): H 9.883 9.883 7.243 2.640 RESID 160 (I): N 123.211 123.211 114.807 8.404 RESID 160 (I): C 173.545 173.545 175.389 -1.844 RESID 160 (I): CA 60.269 60.269 59.430 0.839 RESID 160 (I): H 7.948 7.948 8.263 -0.315 RESID 161 (D): N 128.357 128.357 123.258 5.099 RESID 161 (D): CA 52.421 52.421 53.690 -1.269 RESID 161 (D): CB 41.830 41.830 42.130 -0.300 RESID 161 (D): H 8.302 8.302 8.412 -0.110 RESID 162 (T): N 117.472 117.472 117.012 0.460 RESID 162 (T): CA 57.259 57.259 61.128 -3.869 RESID 162 (T): CB 68.167 68.167 72.573 -4.405 RESID 162 (T): H 8.788 8.788 8.338 0.450 RESID 163 (T): N 120.189 120.189 122.403 -2.214 RESID 163 (T): CA 60.629 60.629 64.002 -3.373 RESID 163 (T): CB 68.278 68.278 68.365 -0.087 RESID 163 (T): H 8.429 8.429 8.853 -0.424 RESID 164 (A): N 127.991 127.991 130.047 -2.056 RESID 164 (A): C 174.993 174.993 175.469 -0.476 RESID 164 (A): CA 49.190 49.190 50.473 -1.283 RESID 164 (A): CB 18.951 18.951 22.750 -3.799 RESID 164 (A): H 9.428 9.428 9.040 0.388 RESID 165 (N): N 122.214 122.214 119.388 2.826 RESID 165 (N): C 173.047 173.047 172.802 0.245 RESID 165 (N): CA 51.141 51.141 53.464 -2.323 RESID 165 (N): CB 40.056 40.056 42.679 -2.623 RESID 165 (N): H 9.216 9.216 8.862 0.354 RESID 166 (Y): N 116.330 116.330 116.900 -0.570 RESID 166 (Y): C 172.260 172.260 174.072 -1.812 RESID 166 (Y): CA 55.397 55.397 54.803 0.594 RESID 166 (Y): CB 37.662 37.662 40.973 -3.311 RESID 166 (Y): H 7.816 7.816 8.186 -0.370 RESID 167 (K): N 117.734 117.734 121.709 -3.975 RESID 167 (K): C 174.760 174.760 174.809 -0.049 RESID 167 (K): CA 53.751 53.751 55.077 -1.326 RESID 167 (K): CB 34.381 34.381 35.592 -1.211 RESID 167 (K): H 9.100 9.100 8.932 0.168 RESID 168 (L): N 121.623 121.623 129.419 -7.796 RESID 168 (L): C 177.877 177.877 176.863 1.014 RESID 168 (L): CA 52.509 52.509 54.559 -2.050 RESID 168 (L): CB 42.894 42.894 41.698 1.196 RESID 168 (L): H 8.372 8.372 8.885 -0.513 RESID 169 (G): N 119.264 119.264 112.418 6.846 RESID 169 (G): C 175.602 175.602 174.803 0.799 RESID 169 (G): CA 46.257 46.257 44.986 1.271 RESID 169 (G): H 9.603 9.603 8.707 0.896 RESID 170 (G): N 104.659 104.659 106.250 -1.591 RESID 170 (G): C 172.570 172.570 173.503 -0.933 RESID 170 (G): CA 44.040 44.040 45.201 -1.161 RESID 170 (G): H 8.381 8.381 8.382 -0.001 RESID 171 (A): N 123.570 123.570 121.951 1.619 RESID 171 (A): C 177.569 177.569 176.251 1.318 RESID 171 (A): CA 49.893 49.893 50.757 -0.863 RESID 171 (A): CB 18.330 18.330 19.949 -1.619 RESID 171 (A): H 7.650 7.650 7.893 -0.243 RESID 172 (Q): N 124.057 124.057 124.410 -0.353 RESID 172 (Q): C 174.869 174.869 176.109 -1.240 RESID 172 (Q): CA 56.018 56.018 54.947 1.071 RESID 172 (Q): CB 28.173 28.173 27.782 0.391 RESID 172 (Q): H 8.840 8.840 8.570 0.270 RESID 173 (Q): N 124.328 124.328 124.563 -0.235 RESID 173 (Q): C 174.953 174.953 175.179 -0.226 RESID 173 (Q): CA 52.155 52.155 56.161 -4.006 RESID 173 (Q): CB 29.415 29.415 30.143 -0.728 RESID 173 (Q): H 9.023 9.023 7.895 1.128 RESID 174 (H): N 115.629 115.629 113.655 1.974 RESID 174 (H): C 173.103 173.103 173.242 -0.139 RESID 174 (H): CA 53.446 53.446 54.852 -1.406 RESID 174 (H): CB 29.681 29.681 30.838 -1.157 RESID 174 (H): H 8.227 8.227 7.761 0.466 RESID 175 (D): N 120.615 120.615 122.707 -2.092 RESID 175 (D): C 175.013 175.013 174.645 0.368 RESID 175 (D): CA 52.731 52.731 52.940 -0.208 RESID 175 (D): CB 45.111 45.111 44.708 0.403 RESID 175 (D): H 8.964 8.964 8.302 0.662 RESID 176 (S): N 118.175 118.175 115.491 2.684 RESID 176 (S): C 173.496 173.496 175.290 -1.794 RESID 176 (S): CA 57.697 57.697 58.059 -0.362 RESID 176 (S): CB 62.757 62.757 63.785 -1.028 RESID 176 (S): H 9.137 9.137 8.398 0.739 RESID 177 (V): N 123.737 123.737 121.172 2.565 RESID 177 (V): C 173.398 173.398 174.922 -1.524 RESID 177 (V): CA 60.277 60.277 62.996 -2.719 RESID 177 (V): CB 32.518 32.518 30.936 1.582 RESID 177 (V): H 8.492 8.492 8.139 0.353 RESID 178 (R): N 127.628 127.628 124.413 3.215 RESID 178 (R): C 175.097 175.097 173.915 1.182 RESID 178 (R): CA 54.017 54.017 53.579 0.438 RESID 178 (R): CB 29.149 29.149 32.346 -3.197 RESID 178 (R): H 8.513 8.513 7.543 0.970 RESID 182 (W): N 115.616 115.616 116.508 -0.892 RESID 182 (W): C 176.613 176.613 175.123 1.490 RESID 182 (W): CA 55.228 55.228 54.122 1.106 RESID 182 (W): CB 31.809 31.809 30.156 1.653 RESID 182 (W): H 7.491 7.491 7.538 -0.047 RESID 183 (V): N 121.618 121.618 121.348 0.270 RESID 183 (V): CA 58.628 58.628 60.839 -2.211 RESID 183 (V): CB 32.696 32.696 33.950 -1.254 RESID 183 (V): H 9.372 9.372 8.645 0.727 RESID 185 (M): N 129.032 129.032 122.970 6.062 RESID 185 (M): C 172.186 172.186 174.305 -2.119 RESID 185 (M): CA 53.091 53.091 54.340 -1.249 RESID 185 (M): CB 33.405 33.405 35.619 -2.214 RESID 185 (M): H 9.615 9.615 8.635 0.980 RESID 186 (F): N 124.085 124.085 128.079 -3.994 RESID 186 (F): C 174.816 174.816 173.446 1.370 RESID 186 (F): CA 55.131 55.131 57.248 -2.117 RESID 186 (F): CB 40.588 40.588 42.120 -1.532 RESID 186 (F): H 7.976 7.976 8.621 -0.645 RESID 187 (S): N 116.369 116.369 120.762 -4.393 RESID 187 (S): C 171.305 171.305 172.704 -1.399 RESID 187 (S): CA 57.348 57.348 56.640 0.708 RESID 187 (S): CB 66.127 66.127 66.811 -0.684 RESID 187 (S): H 9.355 9.355 8.529 0.826 RESID 188 (A): N 119.248 119.248 123.219 -3.971 RESID 188 (A): C 175.996 175.996 176.997 -1.001 RESID 188 (A): CA 49.085 49.085 51.275 -2.190 RESID 188 (A): CB 21.079 21.079 20.717 0.362 RESID 188 (A): H 8.300 8.300 8.471 -0.171 RESID 189 (G): N 104.914 104.914 104.038 0.876 RESID 189 (G): C 170.650 170.650 172.039 -1.389 RESID 189 (G): CA 44.046 44.046 43.911 0.135 RESID 189 (G): H 9.235 9.235 7.617 1.618 RESID 190 (Y): N 121.149 121.149 118.408 2.741 RESID 190 (Y): C 173.608 173.608 174.993 -1.385 RESID 190 (Y): CA 55.131 55.131 56.337 -1.206 RESID 190 (Y): CB 42.362 42.362 43.201 -0.839 RESID 190 (Y): H 8.865 8.865 8.659 0.206 RESID 191 (R): N 125.697 125.697 121.752 3.945 RESID 191 (R): CA 53.529 53.529 57.095 -3.566 RESID 191 (R): CB 29.947 29.947 30.156 -0.209 RESID 191 (R): H 7.469 7.469 8.676 -1.207 N HA C CA CB H RESID 3 (E): -3.268 ----- -0.454 -2.143 -2.100 -1.193 RESID 4 (A): -4.439 ----- 0.848 -0.251 -0.189 0.159 RESID 5 (G): 2.014 ----- -0.592 -2.226 ----- 0.861 RESID 6 (E): 1.039 ----- -0.546 0.087 -0.178 0.219 RESID 7 (F): 4.151 ----- 1.312 -2.845 -0.378 0.926 RESID 8 (F): 5.020 ----- -2.908 -1.499 -2.272 0.532 RESID 9 (M): 2.273 ----- -0.618 -2.395 0.858 -0.974 RESID 10 (R): 2.307 ----- 1.280 -0.724 -2.375 -0.564 RESID 11 (A): -2.308 ----- -0.477 -1.498 1.344 1.161 RESID 12 (G): -0.999 ----- -0.930 0.415 ----- 0.454 RESID 13 (S): -3.559 ----- 0.079 0.014 0.137 0.257 RESID 14 (A): -3.931 ----- ----- -1.965 -0.061 0.620 RESID 15 (T): -0.036 ----- 1.795 -0.891 1.923 1.232 RESID 16 (V): -1.080 ----- -0.848 -1.324 -2.052 0.823 RESID 17 (R): 0.934 ----- -0.421 -1.147 -3.808 0.372 RESID 19 (T): 0.207 ----- ----- 0.190 -0.644 0.296 RESID 20 (E): 0.090 ----- 1.525 -0.753 -2.480 0.295 RESID 21 (G): 0.118 ----- 0.133 -1.095 ----- -0.112 RESID 22 (A): -1.184 ----- 0.997 -1.000 0.767 0.401 RESID 23 (G): 1.711 ----- 0.917 -1.197 ----- 0.686 RESID 24 (G): -3.368 ----- -0.021 -2.605 ----- -0.402 RESID 25 (T): -3.107 ----- 1.209 -0.172 -0.669 0.126 RESID 26 (L): 1.760 ----- 1.588 -0.860 -0.165 0.004 RESID 27 (G): 2.360 ----- 1.744 0.506 ----- 0.484 RESID 28 (S): -2.934 ----- ----- -0.249 -0.037 -0.127 RESID 29 (L): -1.794 ----- 0.524 -0.635 -3.673 0.474 RESID 30 (G): -4.467 ----- 0.070 -0.112 ----- -0.431 RESID 31 (G): -0.347 ----- 0.920 -0.581 ----- 0.247 RESID 32 (F): 0.372 ----- 1.558 -1.102 -2.207 -0.329 RESID 33 (S): 0.260 ----- 0.770 -1.757 -1.440 0.340 RESID 34 (V): 9.060 ----- ----- -0.312 -2.396 0.402 RESID 35 (T): 3.544 ----- ----- -0.648 0.851 -0.039 RESID 36 (N): -5.510 ----- ----- -0.870 -3.992 0.421 RESID 37 (N): -0.699 ----- ----- 1.507 2.909 -0.014 RESID 38 (T): 5.776 ----- ----- -1.716 1.316 -0.411 RESID 40 (L): 1.406 ----- ----- 0.116 -1.660 -1.302 RESID 41 (G): 0.480 ----- -1.724 -0.729 ----- 0.396 RESID 42 (L): 1.009 ----- 0.940 -2.390 -1.026 -0.122 RESID 43 (T): -7.715 ----- 0.403 -2.546 -1.575 0.425 RESID 44 (F): -2.342 ----- 0.171 -1.742 -2.053 -0.322 RESID 45 (T): 3.422 ----- -2.360 0.610 -2.737 -0.753 RESID 46 (Y): 3.854 ----- -0.441 -1.290 1.802 0.616 RESID 47 (M): -1.281 ----- -0.413 -5.523 -7.185 -1.086 RESID 48 (A): 2.735 ----- 1.517 -0.731 -3.179 0.073 RESID 49 (T): -4.266 ----- -0.880 -4.984 2.478 -0.049 RESID 50 (D): -7.719 ----- -0.171 -0.326 -1.329 0.293 RESID 51 (N): -3.147 ----- -1.866 -0.323 2.227 -0.709 RESID 52 (I): 7.280 ----- 0.658 0.512 -1.738 0.519 RESID 53 (G): 0.233 ----- -1.228 -0.441 ----- -0.486 RESID 54 (V): -3.109 ----- -1.261 -1.353 -0.148 0.360 RESID 55 (E): -1.741 ----- -1.382 -0.964 2.770 0.492 RESID 56 (L): -1.793 ----- -0.725 -1.976 1.229 -0.039 RESID 57 (L): 1.728 ----- -0.458 -0.557 -2.437 0.787 RESID 58 (A): 0.584 ----- -2.283 -2.111 -1.607 0.813 RESID 59 (A): -6.477 ----- -0.011 -1.603 -0.628 -1.353 RESID 60 (T): -7.838 ----- -3.091 -1.246 -4.955 -0.655 RESID 62 (F): 5.709 ----- 0.094 -0.552 0.052 0.695 RESID 63 (R): -6.565 ----- 0.670 -3.357 -1.584 -0.773 RESID 64 (H): 0.872 ----- ----- -2.436 ----- 0.522 RESID 66 (I): -0.734 ----- -0.607 -3.072 -0.754 0.702 RESID 67 (G): 2.435 ----- -0.810 -0.817 ----- 0.405 RESID 68 (T): -7.012 ----- 1.008 -1.835 0.819 -0.072 RESID 69 (R): -0.490 ----- 0.748 -0.899 -1.932 -0.010 RESID 70 (A): -0.099 ----- 2.038 -0.127 -0.581 -0.097 RESID 71 (T): -3.614 ----- 0.737 -1.825 1.034 -0.302 RESID 72 (G): 1.345 ----- 0.856 -1.225 ----- 0.655 RESID 73 (D): -1.823 ----- 1.213 2.225 -2.420 0.586 RESID 74 (I): -2.998 ----- 0.015 -2.527 4.797 1.491 RESID 75 (A): -7.770 ----- ----- -0.544 -0.449 0.186 RESID 76 (T): 2.283 ----- -0.466 -0.284 1.275 0.601 RESID 77 (V): -2.822 ----- 0.615 -1.809 -0.664 1.040 RESID 78 (H): -9.610 ----- -1.387 -4.421 -0.714 -1.279 RESID 79 (H): -9.596 ----- -0.468 -0.129 0.820 -0.334 RESID 80 (L): -4.575 ----- 2.114 -0.683 2.300 -0.236 RESID 83 (T): -3.586 ----- -2.286 -0.717 -0.263 -0.937 RESID 84 (L): 4.245 ----- -0.769 -2.169 -0.281 0.525 RESID 85 (M): 1.111 ----- 1.189 -1.713 -3.149 0.976 RESID 86 (A): 1.359 ----- 0.836 -1.409 -2.989 0.282 RESID 87 (Q): -5.976 ----- 2.074 -1.091 1.947 0.009 RESID 88 (W): 2.579 ----- 1.361 -1.771 -1.234 0.265 RESID 89 (Y): 6.561 ----- 1.843 -0.749 ----- 0.300 RESID 90 (F): -3.471 ----- 1.561 -1.071 -2.616 0.737 RESID 91 (G): -2.788 ----- -1.675 -1.123 ----- 0.548 RESID 92 (D): 1.965 ----- -0.845 -4.368 1.595 -0.219 RESID 93 (A): -4.521 ----- 1.795 0.983 -2.920 0.743 RESID 94 (S): -0.505 ----- 1.688 -0.254 0.163 0.405 RESID 95 (S): 4.752 ----- ----- 1.090 -1.200 0.170 RESID 96 (K): 1.487 ----- ----- -3.650 -0.706 0.338 RESID 97 (F): 2.832 ----- ----- -1.487 0.526 0.721 RESID 98 (R): 0.211 ----- -1.153 -1.206 -0.364 -0.082 RESID 100 (Y): 0.752 ----- -1.653 -2.544 -0.572 0.275 RESID 101 (V): -10.953 ----- -1.681 -2.825 0.716 -0.058 RESID 102 (G): -5.266 ----- -0.484 -0.719 ----- -0.353 RESID 103 (A): -1.154 ----- -0.273 -0.885 -0.878 0.759 RESID 104 (G): -1.015 ----- -1.175 3.419 ----- 0.395 RESID 105 (I): 0.927 ----- -1.665 -3.533 0.226 0.692 RESID 106 (N): -0.749 ----- -2.023 0.020 -0.432 0.820 RESID 107 (Y): -2.535 ----- -1.875 -2.536 0.651 -0.416 RESID 108 (T): 0.057 ----- -1.419 0.644 -2.294 -0.345 RESID 109 (T): 1.665 ----- -1.829 -3.806 ----- -0.976 RESID 112 (D): -5.351 ----- 0.977 -0.797 -5.377 0.258 RESID 113 (N): -2.312 ----- 0.903 -1.803 -2.257 -0.058 RESID 114 (G): -1.005 ----- -1.911 0.149 ----- 0.765 RESID 115 (F): 1.893 ----- 1.625 -1.146 0.797 0.607 RESID 116 (N): 0.982 ----- 0.083 -2.496 -4.431 -0.314 RESID 117 (D): -2.951 ----- 0.347 -0.439 -2.320 -0.447 RESID 118 (H): 0.629 ----- 0.326 -2.405 -3.167 -0.325 RESID 119 (G): 1.118 ----- -1.014 -0.305 ----- 0.227 RESID 120 (K): 0.697 ----- 2.280 -1.063 -1.853 0.559 RESID 121 (E): 1.841 ----- 0.732 -0.755 -1.801 0.342 RESID 122 (A): 0.522 ----- -1.005 -0.319 -3.130 -0.030 RESID 123 (G): -3.583 ----- 0.657 -1.506 ----- 0.045 RESID 124 (L): 4.418 ----- 1.131 -0.822 -5.938 -0.733 RESID 125 (S): -1.579 ----- -0.293 -0.833 0.106 0.489 RESID 126 (D): -4.524 ----- -4.133 -3.030 -1.963 0.502 RESID 127 (L): 5.090 ----- 1.170 -2.839 -1.613 -0.110 RESID 128 (S): 3.835 ----- -1.367 -1.451 0.861 1.328 RESID 129 (L): -4.845 ----- 1.554 -1.576 -2.923 -0.236 RESID 130 (K): -1.771 ----- 2.007 1.447 -2.257 -0.729 RESID 131 (D): 4.094 ----- -0.350 -0.410 -0.756 0.328 RESID 132 (S): -1.427 ----- -1.785 -1.668 0.980 0.640 RESID 133 (W): -1.022 ----- 3.262 2.002 1.549 0.407 RESID 134 (G): -2.438 ----- -0.768 -0.670 ----- 0.671 RESID 135 (A): 1.833 ----- -0.602 0.570 -2.453 0.626 RESID 136 (A): -0.895 ----- -0.826 -1.235 1.426 -0.159 RESID 137 (G): -2.280 ----- -2.788 -1.151 ----- 0.486 RESID 138 (Q): -9.722 ----- ----- -1.836 ----- 0.398 RESID 140 (G): -0.871 ----- -0.887 1.426 ----- -0.415 RESID 141 (V): -5.371 ----- -1.897 -1.453 -1.705 0.446 RESID 142 (D): -4.416 ----- 0.901 -0.865 -0.145 -1.203 RESID 143 (Y): -4.762 ----- 0.501 -1.325 -1.669 0.282 RESID 144 (L): 2.939 ----- -0.272 0.660 -2.081 -0.189 RESID 145 (I): -1.968 ----- 2.545 -0.625 -3.074 0.707 RESID 146 (N): 1.341 ----- ----- -0.828 -3.691 0.149 RESID 147 (R): -5.675 ----- 0.271 0.367 -1.891 -0.585 RESID 148 (D): -4.178 ----- 0.226 0.544 0.602 -0.932 RESID 149 (W): -2.603 ----- 1.193 -0.453 0.428 0.252 RESID 150 (L): -1.941 ----- -0.846 -0.869 -0.806 0.697 RESID 151 (V): -2.660 ----- -0.168 -2.364 -0.668 0.780 RESID 152 (N): -1.300 ----- ----- 0.633 0.485 0.019 RESID 153 (M): -3.231 ----- -0.462 0.111 -0.142 -0.687 RESID 154 (S): -6.294 ----- -1.883 -0.737 0.186 0.634 RESID 155 (V): 4.699 ----- -0.731 -1.200 ----- 1.176 RESID 156 (W): 6.176 ----- 0.558 -1.929 2.270 2.640 RESID 160 (I): 8.404 ----- -1.844 0.839 ----- -0.315 RESID 161 (D): 5.099 ----- ----- -1.269 -0.300 -0.110 RESID 162 (T): 0.460 ----- ----- -3.869 -4.405 0.450 RESID 163 (T): -2.214 ----- ----- -3.373 -0.087 -0.424 RESID 164 (A): -2.056 ----- -0.476 -1.283 -3.799 0.388 RESID 165 (N): 2.826 ----- 0.245 -2.323 -2.623 0.354 RESID 166 (Y): -0.570 ----- -1.812 0.594 -3.311 -0.370 RESID 167 (K): -3.975 ----- -0.049 -1.326 -1.211 0.168 RESID 168 (L): -7.796 ----- 1.014 -2.050 1.196 -0.513 RESID 169 (G): 6.846 ----- 0.799 1.271 ----- 0.896 RESID 170 (G): -1.591 ----- -0.933 -1.161 ----- -0.001 RESID 171 (A): 1.619 ----- 1.318 -0.863 -1.619 -0.243 RESID 172 (Q): -0.353 ----- -1.240 1.071 0.391 0.270 RESID 173 (Q): -0.235 ----- -0.226 -4.006 -0.728 1.128 RESID 174 (H): 1.974 ----- -0.139 -1.406 -1.157 0.466 RESID 175 (D): -2.092 ----- 0.368 -0.208 0.403 0.662 RESID 176 (S): 2.684 ----- -1.794 -0.362 -1.028 0.739 RESID 177 (V): 2.565 ----- -1.524 -2.719 1.582 0.353 RESID 178 (R): 3.215 ----- 1.182 0.438 -3.197 0.970 RESID 182 (W): -0.892 ----- 1.490 1.106 1.653 -0.047 RESID 183 (V): 0.270 ----- ----- -2.211 -1.254 0.727 RESID 185 (M): 6.062 ----- -2.119 -1.249 -2.214 0.980 RESID 186 (F): -3.994 ----- 1.370 -2.117 -1.532 -0.645 RESID 187 (S): -4.393 ----- -1.399 0.708 -0.684 0.826 RESID 188 (A): -3.971 ----- -1.001 -2.190 0.362 -0.171 RESID 189 (G): 0.876 ----- -1.389 0.135 ----- 1.618 RESID 190 (Y): 2.741 ----- -1.385 -1.206 -0.839 0.206 RESID 191 (R): 3.945 ----- ----- -3.566 -0.209 -1.207 DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 173 Average Difference: 0.651 +/- 3.741 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: 1.336 ppm Count: 151 Average Difference: 0.130 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.777 ppm Count: 173 Average Difference: 1.108 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 2.136 ppm Count: 143 Average Difference: 0.931 +/- 1.929 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 173 Average Difference: -0.179 +/- 0.616 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 116.373 2.841 RESID 2 (H): C 171.081 171.081 172.802 -1.721 RESID 2 (H): CA 52.288 52.288 55.899 -3.611 RESID 2 (H): CB 23.296 23.296 30.786 -7.490 RESID 2 (H): H 8.422 8.422 7.781 0.641 RESID 3 (E): N 113.500 113.500 121.108 -7.608 RESID 3 (E): C 174.619 174.619 174.017 0.602 RESID 3 (E): CA 53.662 53.662 55.165 -1.503 RESID 3 (E): CB 29.415 29.415 31.275 -1.860 RESID 3 (E): H 6.642 6.642 8.144 -1.502 RESID 4 (A): N 120.680 120.680 121.653 -0.973 RESID 4 (A): C 178.439 178.439 179.024 -0.585 RESID 4 (A): CA 52.376 52.376 53.564 -1.188 RESID 4 (A): CB 17.443 17.443 18.835 -1.392 RESID 4 (A): H 8.701 8.701 8.180 0.521 RESID 5 (G): N 112.786 112.786 108.317 4.469 RESID 5 (G): C 173.309 173.309 173.581 -0.272 RESID 5 (G): CA 43.553 43.553 45.629 -2.075 RESID 5 (G): H 9.294 9.294 8.637 0.657 RESID 6 (E): N 121.755 121.755 118.819 2.936 RESID 6 (E): C 173.693 173.693 174.230 -0.537 RESID 6 (E): CA 56.018 56.018 55.379 0.639 RESID 6 (E): CB 31.188 31.188 31.281 -0.093 RESID 6 (E): H 7.955 7.955 7.892 0.063 RESID 7 (F): N 124.802 124.802 120.951 3.851 RESID 7 (F): C 174.039 174.039 172.664 1.375 RESID 7 (F): CA 54.333 54.333 56.485 -2.152 RESID 7 (F): CB 41.741 41.741 41.577 0.164 RESID 7 (F): H 8.648 8.648 7.679 0.969 RESID 8 (F): N 121.132 121.132 115.476 5.656 RESID 8 (F): C 171.861 171.861 174.233 -2.372 RESID 8 (F): CA 54.549 54.549 56.643 -2.094 RESID 8 (F): CB 40.677 40.677 41.972 -1.295 RESID 8 (F): H 8.574 8.574 8.085 0.489 RESID 9 (M): N 120.391 120.391 117.538 2.853 RESID 9 (M): C 174.166 174.166 174.465 -0.299 RESID 9 (M): CA 52.199 52.199 54.932 -2.733 RESID 9 (M): CB 37.307 37.307 35.805 1.502 RESID 9 (M): H 8.541 8.541 9.101 -0.560 RESID 10 (R): N 117.892 117.892 118.749 -0.857 RESID 10 (R): C 175.289 175.289 174.824 0.465 RESID 10 (R): CA 53.446 53.446 53.803 -0.357 RESID 10 (R): CB 31.366 31.366 33.163 -1.797 RESID 10 (R): H 8.357 8.357 8.659 -0.302 RESID 11 (A): N 119.664 119.664 120.992 -1.328 RESID 11 (A): C 176.057 176.057 177.594 -1.537 RESID 11 (A): CA 49.632 49.632 50.793 -1.161 RESID 11 (A): CB 21.518 21.518 19.982 1.536 RESID 11 (A): H 9.154 9.154 8.128 1.026 RESID 12 (G): N 106.262 106.262 107.340 -1.078 RESID 12 (G): C 172.068 172.068 173.588 -1.520 RESID 12 (G): CA 45.149 45.149 44.969 0.180 RESID 12 (G): H 8.655 8.655 8.136 0.519 RESID 13 (S): N 116.893 116.893 121.498 -4.605 RESID 13 (S): C 173.604 173.604 172.916 0.688 RESID 13 (S): CA 56.367 56.367 56.545 -0.178 RESID 13 (S): CB 64.087 64.087 62.751 1.336 RESID 13 (S): H 8.644 8.644 7.823 0.821 RESID 14 (A): N 125.234 125.234 128.954 -3.720 RESID 14 (A): CA 49.627 49.627 50.159 -0.532 RESID 14 (A): CB 18.330 18.330 20.311 -1.981 RESID 14 (A): H 9.120 9.120 7.705 1.415 RESID 15 (T): N 121.303 121.303 121.504 -0.201 RESID 15 (T): C 175.230 175.230 174.361 0.869 RESID 15 (T): CA 60.895 60.895 61.990 -1.095 RESID 15 (T): CB 70.029 70.029 69.775 0.254 RESID 15 (T): H 9.351 9.351 8.527 0.824 RESID 16 (V): N 126.781 126.781 126.883 -0.102 RESID 16 (V): C 174.432 174.432 176.133 -1.701 RESID 16 (V): CA 60.806 60.806 62.649 -1.843 RESID 16 (V): CB 30.922 30.922 32.374 -1.452 RESID 16 (V): H 9.110 9.110 8.606 0.504 RESID 17 (R): N 129.806 129.806 128.775 1.031 RESID 17 (R): C 173.440 173.440 174.706 -1.266 RESID 17 (R): CA 51.407 51.407 54.420 -3.013 RESID 17 (R): CB 30.302 30.302 30.050 0.252 RESID 17 (R): H 9.325 9.325 8.585 0.740 RESID 19 (T): N 114.402 114.402 110.607 3.795 RESID 19 (T): CA 61.022 61.022 60.040 0.982 RESID 19 (T): CB 69.142 69.142 70.931 -1.789 RESID 19 (T): H 8.021 8.021 8.034 -0.013 RESID 20 (E): N 123.598 123.598 120.671 2.927 RESID 20 (E): C 177.007 177.007 176.453 0.554 RESID 20 (E): CA 55.480 55.480 57.250 -1.770 RESID 20 (E): CB 28.794 28.794 29.504 -0.710 RESID 20 (E): H 8.601 8.601 8.478 0.123 RESID 21 (G): N 110.237 110.237 111.452 -1.215 RESID 21 (G): C 174.077 174.077 172.868 1.209 RESID 21 (G): CA 44.661 44.661 44.651 0.010 RESID 21 (G): H 8.530 8.530 8.374 0.156 RESID 22 (A): N 123.476 123.476 125.123 -1.647 RESID 22 (A): C 178.158 178.158 176.088 2.070 RESID 22 (A): CA 51.755 51.755 52.725 -0.970 RESID 22 (A): CB 17.778 17.778 19.916 -2.138 RESID 22 (A): H 8.279 8.279 8.175 0.104 RESID 23 (G): N 107.265 107.265 110.940 -3.675 RESID 23 (G): C 174.727 174.727 174.981 -0.254 RESID 23 (G): CA 44.440 44.440 45.717 -1.276 RESID 23 (G): H 8.452 8.452 8.338 0.114 RESID 24 (G): N 108.306 108.306 112.221 -3.915 RESID 24 (G): C 174.786 174.786 173.648 1.138 RESID 24 (G): CA 44.440 44.440 44.845 -0.405 RESID 24 (G): H 8.221 8.221 8.158 0.063 RESID 25 (T): N 114.381 114.381 113.765 0.616 RESID 25 (T): C 175.170 175.170 173.889 1.281 RESID 25 (T): CA 61.599 61.599 62.194 -0.595 RESID 25 (T): CB 68.521 68.521 70.144 -1.623 RESID 25 (T): H 8.213 8.213 8.141 0.072 RESID 26 (L): N 123.038 123.038 121.868 1.170 RESID 26 (L): C 177.918 177.918 175.672 2.246 RESID 26 (L): CA 54.682 54.682 55.241 -0.559 RESID 26 (L): CB 40.145 40.145 41.126 -0.981 RESID 26 (L): H 8.425 8.425 7.967 0.458 RESID 27 (G): N 108.786 108.786 105.032 3.754 RESID 27 (G): C 175.023 175.023 173.287 1.736 RESID 27 (G): CA 44.839 44.839 44.188 0.652 RESID 27 (G): H 8.260 8.260 7.691 0.569 RESID 28 (S): N 116.175 116.175 116.774 -0.599 RESID 28 (S): CA 58.140 58.140 57.833 0.307 RESID 28 (S): CB 62.846 62.846 63.847 -1.001 RESID 28 (S): H 8.330 8.330 8.210 0.120 RESID 29 (L): N 122.260 122.260 120.548 1.712 RESID 29 (L): C 177.512 177.512 176.592 0.920 RESID 29 (L): CA 54.416 54.416 55.037 -0.621 RESID 29 (L): CB 40.322 40.322 42.053 -1.730 RESID 29 (L): H 8.157 8.157 7.897 0.260 RESID 30 (G): N 107.575 107.575 106.093 1.482 RESID 30 (G): C 174.225 174.225 175.194 -0.969 RESID 30 (G): CA 44.528 44.528 44.607 -0.079 RESID 30 (G): H 8.144 8.144 8.505 -0.361 RESID 31 (G): N 107.996 107.996 106.766 1.230 RESID 31 (G): C 173.664 173.664 173.694 -0.030 RESID 31 (G): CA 44.218 44.218 44.740 -0.522 RESID 31 (G): H 8.044 8.044 8.193 -0.149 RESID 32 (F): N 119.248 119.248 123.064 -3.816 RESID 32 (F): C 175.495 175.495 175.080 0.415 RESID 32 (F): CA 56.373 56.373 57.983 -1.610 RESID 32 (F): CB 39.258 39.258 39.779 -0.521 RESID 32 (F): H 8.181 8.181 8.282 -0.101 RESID 33 (S): N 117.720 117.720 122.494 -4.774 RESID 33 (S): C 173.368 173.368 172.725 0.643 RESID 33 (S): CA 55.746 55.746 58.638 -2.892 RESID 33 (S): CB 64.265 64.265 63.921 0.344 RESID 33 (S): H 8.771 8.771 8.425 0.346 RESID 34 (V): N 123.007 123.007 124.975 -1.968 RESID 34 (V): CA 59.426 59.426 61.362 -1.936 RESID 34 (V): CB 32.785 32.785 32.852 -0.067 RESID 34 (V): H 8.525 8.525 8.079 0.446 RESID 35 (T): N 115.459 115.459 122.626 -7.167 RESID 35 (T): CA 61.200 61.200 62.564 -1.364 RESID 35 (T): CB 69.851 69.851 69.739 0.112 RESID 35 (T): H 8.147 8.147 8.475 -0.328 RESID 36 (N): N 118.274 118.274 121.605 -3.331 RESID 36 (N): CA 51.407 51.407 52.683 -1.276 RESID 36 (N): CB 38.105 38.105 39.047 -0.942 RESID 36 (N): H 8.719 8.719 8.417 0.302 RESID 37 (N): N 115.657 115.657 117.020 -1.363 RESID 37 (N): CA 54.865 54.865 52.329 2.536 RESID 37 (N): CB 44.312 44.312 40.067 4.245 RESID 37 (N): H 8.432 8.432 8.165 0.267 RESID 38 (T): N 122.444 122.444 118.021 4.423 RESID 38 (T): CA 61.288 61.288 62.299 -1.011 RESID 38 (T): CB 69.142 69.142 68.141 1.001 RESID 38 (T): H 8.095 8.095 8.480 -0.386 RESID 40 (L): N 120.457 120.457 120.530 -0.073 RESID 40 (L): CA 54.327 54.327 54.115 0.212 RESID 40 (L): CB 41.218 41.218 42.172 -0.954 RESID 40 (L): H 6.902 6.902 7.496 -0.594 RESID 41 (G): N 111.223 111.223 108.445 2.778 RESID 41 (G): C 171.034 171.034 173.048 -2.014 RESID 41 (G): CA 42.843 42.843 44.287 -1.444 RESID 41 (G): H 8.978 8.978 8.197 0.781 RESID 42 (L): N 122.123 122.123 119.451 2.672 RESID 42 (L): C 175.350 175.350 174.686 0.664 RESID 42 (L): CA 52.155 52.155 54.443 -2.288 RESID 42 (L): CB 45.377 45.377 46.462 -1.085 RESID 42 (L): H 8.679 8.679 8.519 0.160 RESID 43 (T): N 109.917 109.917 116.861 -6.944 RESID 43 (T): C 173.516 173.516 173.324 0.192 RESID 43 (T): CA 58.057 58.057 61.348 -3.291 RESID 43 (T): CB 70.029 70.029 71.484 -1.455 RESID 43 (T): H 8.792 8.792 8.905 -0.113 RESID 44 (F): N 118.699 118.699 120.707 -2.008 RESID 44 (F): C 173.917 173.917 172.934 0.983 RESID 44 (F): CA 55.480 55.480 56.905 -1.425 RESID 44 (F): CB 40.765 40.765 41.089 -0.324 RESID 44 (F): H 8.566 8.566 8.691 -0.125 RESID 45 (T): N 118.229 118.229 118.161 0.068 RESID 45 (T): C 170.886 170.886 173.172 -2.286 RESID 45 (T): CA 60.097 60.097 59.326 0.771 RESID 45 (T): CB 68.433 68.433 70.521 -2.088 RESID 45 (T): H 7.903 7.903 8.315 -0.412 RESID 46 (Y): N 124.450 124.450 122.627 1.823 RESID 46 (Y): C 174.254 174.254 174.319 -0.065 RESID 46 (Y): CA 54.150 54.150 55.499 -1.349 RESID 46 (Y): CB 42.273 42.273 40.497 1.776 RESID 46 (Y): H 8.941 8.941 8.968 -0.027 RESID 47 (M): N 123.598 123.598 123.152 0.446 RESID 47 (M): C 175.082 175.082 175.958 -0.876 RESID 47 (M): CA 50.425 50.425 56.539 -6.114 RESID 47 (M): CB 26.222 26.222 32.279 -6.056 RESID 47 (M): H 7.798 7.798 8.952 -1.154 RESID 48 (A): N 129.975 129.975 127.400 2.575 RESID 48 (A): C 178.568 178.568 176.887 1.681 RESID 48 (A): CA 53.305 53.305 52.531 0.775 RESID 48 (A): CB 17.712 17.712 20.043 -2.331 RESID 48 (A): H 8.717 8.717 8.745 -0.028 RESID 49 (T): N 106.011 106.011 112.527 -6.516 RESID 49 (T): C 171.950 171.950 172.625 -0.675 RESID 49 (T): CA 57.786 57.786 60.900 -3.114 RESID 49 (T): CB 70.535 70.535 69.335 1.200 RESID 49 (T): H 8.072 8.072 7.581 0.491 RESID 50 (D): N 114.062 114.062 118.638 -4.576 RESID 50 (D): C 175.318 175.318 175.222 0.096 RESID 50 (D): CA 54.776 54.776 53.481 1.295 RESID 50 (D): CB 39.790 39.790 39.044 0.747 RESID 50 (D): H 8.390 8.390 8.412 -0.022 RESID 51 (N): N 111.850 111.850 114.898 -3.048 RESID 51 (N): C 171.684 171.684 173.461 -1.777 RESID 51 (N): CA 54.416 54.416 53.980 0.436 RESID 51 (N): CB 40.233 40.233 39.861 0.372 RESID 51 (N): H 7.887 7.887 7.370 0.517 RESID 52 (I): N 118.929 118.929 120.672 -1.743 RESID 52 (I): C 175.495 175.495 175.455 0.040 RESID 52 (I): CA 59.648 59.648 59.571 0.077 RESID 52 (I): CB 37.484 37.484 37.134 0.350 RESID 52 (I): H 7.707 7.707 7.772 -0.065 RESID 53 (G): N 114.998 114.998 114.193 0.805 RESID 53 (G): C 171.536 171.536 172.054 -0.518 RESID 53 (G): CA 42.932 42.932 44.074 -1.142 RESID 53 (G): H 8.678 8.678 8.786 -0.108 RESID 54 (V): N 118.327 118.327 123.481 -5.154 RESID 54 (V): C 173.309 173.309 174.239 -0.930 RESID 54 (V): CA 59.648 59.648 60.971 -1.323 RESID 54 (V): CB 32.873 32.873 33.082 -0.209 RESID 54 (V): H 8.734 8.734 8.200 0.534 RESID 55 (E): N 126.907 126.907 127.044 -0.137 RESID 55 (E): C 173.575 173.575 174.226 -0.651 RESID 55 (E): CA 53.269 53.269 54.068 -0.799 RESID 55 (E): CB 34.727 34.727 32.003 2.724 RESID 55 (E): H 9.084 9.084 8.965 0.119 RESID 56 (L): N 126.739 126.739 124.648 2.091 RESID 56 (L): C 174.786 174.786 174.584 0.202 RESID 56 (L): CA 51.933 51.933 53.421 -1.488 RESID 56 (L): CB 45.022 45.022 45.327 -0.305 RESID 56 (L): H 9.168 9.168 8.309 0.859 RESID 57 (L): N 127.189 127.189 125.287 1.902 RESID 57 (L): C 174.579 174.579 174.822 -0.243 RESID 57 (L): CA 53.091 53.091 53.716 -0.625 RESID 57 (L): CB 43.160 43.160 46.008 -2.848 RESID 57 (L): H 9.174 9.174 8.230 0.944 RESID 58 (A): N 125.061 125.061 125.134 -0.073 RESID 58 (A): C 172.925 172.925 175.267 -2.342 RESID 58 (A): CA 48.924 48.924 50.903 -1.979 RESID 58 (A): CB 21.079 21.079 22.410 -1.331 RESID 58 (A): H 9.435 9.435 8.548 0.887 RESID 59 (A): N 116.911 116.911 124.774 -7.863 RESID 59 (A): C 176.248 176.248 175.603 0.645 RESID 59 (A): CA 50.071 50.071 52.388 -2.317 RESID 59 (A): CB 19.659 19.659 21.315 -1.656 RESID 59 (A): H 6.833 6.833 8.261 -1.428 RESID 60 (T): N 105.771 105.771 112.598 -6.827 RESID 60 (T): C 170.975 170.975 173.605 -2.630 RESID 60 (T): CA 59.515 59.515 59.917 -0.402 RESID 60 (T): CB 63.487 63.487 68.303 -4.816 RESID 60 (T): H 7.718 7.718 8.434 -0.716 RESID 62 (F): N 122.473 122.473 117.859 4.614 RESID 62 (F): C 174.934 174.934 174.764 0.170 RESID 62 (F): CA 56.721 56.721 57.287 -0.566 RESID 62 (F): CB 39.613 39.613 39.333 0.280 RESID 62 (F): H 8.251 8.251 7.479 0.772 RESID 63 (R): N 118.016 118.016 124.447 -6.431 RESID 63 (R): C 174.423 174.423 176.727 -2.304 RESID 63 (R): CA 52.648 52.648 54.779 -2.131 RESID 63 (R): CB 31.898 31.898 32.496 -0.598 RESID 63 (R): H 7.378 7.378 8.627 -1.249 RESID 64 (H): N 120.040 120.040 120.027 0.013 RESID 64 (H): CA 52.953 52.953 56.124 -3.171 RESID 64 (H): H 8.588 8.588 8.762 -0.174 RESID 66 (I): N 122.668 122.668 119.018 3.650 RESID 66 (I): C 175.141 175.141 173.955 1.186 RESID 66 (I): CA 57.963 57.963 60.117 -2.155 RESID 66 (I): CB 38.637 38.637 40.373 -1.736 RESID 66 (I): H 8.726 8.726 8.127 0.599 RESID 67 (G): N 114.948 114.948 114.427 0.521 RESID 67 (G): C 172.570 172.570 173.611 -1.041 RESID 67 (G): CA 44.129 44.129 44.816 -0.687 RESID 67 (G): H 8.780 8.780 8.521 0.259 RESID 68 (T): N 106.079 106.079 114.230 -8.151 RESID 68 (T): C 175.574 175.574 175.260 0.314 RESID 68 (T): CA 58.672 58.672 59.453 -0.781 RESID 68 (T): CB 71.270 71.270 71.429 -0.159 RESID 68 (T): H 7.431 7.431 7.798 -0.367 RESID 69 (R): N 122.303 122.303 124.424 -2.121 RESID 69 (R): C 178.298 178.298 176.353 1.945 RESID 69 (R): CA 58.229 58.229 58.229 -0.000 RESID 69 (R): CB 28.173 28.173 30.034 -1.861 RESID 69 (R): H 8.783 8.783 8.767 0.016 RESID 70 (A): N 117.681 117.681 121.597 -3.916 RESID 70 (A): C 179.281 179.281 178.009 1.272 RESID 70 (A): CA 53.269 53.269 53.967 -0.698 RESID 70 (A): CB 17.975 17.975 19.050 -1.075 RESID 70 (A): H 8.262 8.262 8.330 -0.068 RESID 71 (T): N 105.486 105.486 109.223 -3.737 RESID 71 (T): C 176.136 176.136 175.193 0.943 RESID 71 (T): CA 60.895 60.895 61.252 -0.357 RESID 71 (T): CB 70.383 70.383 70.315 0.068 RESID 71 (T): H 7.473 7.473 7.991 -0.518 RESID 72 (G): N 111.099 111.099 110.713 0.386 RESID 72 (G): C 175.052 175.052 172.819 2.233 RESID 72 (G): CA 44.046 44.046 45.066 -1.020 RESID 72 (G): H 8.194 8.194 8.176 0.018 RESID 73 (D): N 121.919 121.919 120.469 1.450 RESID 73 (D): C 177.889 177.889 175.111 2.778 RESID 73 (D): CA 55.042 55.042 55.520 -0.478 RESID 73 (D): CB 39.524 39.524 40.572 -1.048 RESID 73 (D): H 8.668 8.668 8.042 0.626 RESID 74 (I): N 117.113 117.113 111.724 5.389 RESID 74 (I): C 175.013 175.013 173.957 1.056 RESID 74 (I): CA 59.914 59.914 60.512 -0.598 RESID 74 (I): CB 41.297 41.297 38.641 2.656 RESID 74 (I): H 9.327 9.327 8.585 0.742 RESID 75 (A): N 121.329 121.329 122.696 -1.367 RESID 75 (A): CA 50.425 50.425 51.386 -0.961 RESID 75 (A): CB 21.523 21.523 21.600 -0.077 RESID 75 (A): H 8.086 8.086 7.597 0.489 RESID 76 (T): N 116.168 116.168 111.854 4.314 RESID 76 (T): C 173.043 173.043 172.910 0.133 RESID 76 (T): CA 60.540 60.540 61.103 -0.563 RESID 76 (T): CB 69.674 69.674 71.493 -1.819 RESID 76 (T): H 8.539 8.539 7.973 0.566 RESID 77 (V): N 117.996 117.996 121.698 -3.702 RESID 77 (V): C 174.964 174.964 175.336 -0.372 RESID 77 (V): CA 57.348 57.348 61.797 -4.449 RESID 77 (V): CB 34.026 34.026 33.136 0.890 RESID 77 (V): H 8.578 8.578 8.582 -0.004 RESID 78 (H): N 116.541 116.541 124.639 -8.098 RESID 78 (H): C 173.634 173.634 174.332 -0.698 RESID 78 (H): CA 52.825 52.825 54.712 -1.887 RESID 78 (H): CB 29.947 29.947 31.308 -1.361 RESID 78 (H): H 7.822 7.822 8.611 -0.789 RESID 79 (H): N 113.176 113.176 122.929 -9.753 RESID 79 (H): C 173.841 173.841 174.711 -0.870 RESID 79 (H): CA 54.416 54.416 55.253 -0.837 RESID 79 (H): CB 34.026 34.026 31.230 2.796 RESID 79 (H): H 7.912 7.912 8.705 -0.793 RESID 80 (L): N 118.153 118.153 121.747 -3.594 RESID 80 (L): C 177.821 177.821 176.200 1.621 RESID 80 (L): CA 50.159 50.159 51.703 -1.544 RESID 80 (L): CB 46.263 46.263 43.407 2.856 RESID 80 (L): H 8.205 8.205 8.529 -0.324 RESID 83 (T): N 115.326 115.326 119.261 -3.935 RESID 83 (T): C 171.362 171.362 173.730 -2.368 RESID 83 (T): CA 60.540 60.540 61.026 -0.486 RESID 83 (T): CB 72.068 72.068 71.653 0.415 RESID 83 (T): H 7.688 7.688 8.426 -0.738 RESID 84 (L): N 129.848 129.848 122.543 7.305 RESID 84 (L): C 174.373 174.373 175.018 -0.645 RESID 84 (L): CA 52.421 52.421 53.693 -1.272 RESID 84 (L): CB 44.756 44.756 44.144 0.612 RESID 84 (L): H 9.013 9.013 8.618 0.395 RESID 85 (M): N 121.374 121.374 120.666 0.708 RESID 85 (M): C 175.407 175.407 174.171 1.236 RESID 85 (M): CA 52.421 52.421 54.738 -2.317 RESID 85 (M): CB 34.558 34.558 38.094 -3.536 RESID 85 (M): H 9.823 9.823 9.063 0.760 RESID 86 (A): N 123.689 123.689 124.989 -1.300 RESID 86 (A): C 176.205 176.205 175.894 0.311 RESID 86 (A): CA 49.805 49.805 50.179 -0.374 RESID 86 (A): CB 18.951 18.951 20.652 -1.701 RESID 86 (A): H 9.080 9.080 8.929 0.151 RESID 87 (Q): N 116.548 116.548 122.424 -5.876 RESID 87 (Q): C 175.495 175.495 173.933 1.562 RESID 87 (Q): CA 53.358 53.358 54.617 -1.259 RESID 87 (Q): CB 34.292 34.292 33.364 0.928 RESID 87 (Q): H 9.061 9.061 8.815 0.246 RESID 88 (W): N 119.609 119.609 125.861 -6.252 RESID 88 (W): C 174.727 174.727 174.102 0.625 RESID 88 (W): CA 54.954 54.954 57.331 -2.377 RESID 88 (W): CB 30.479 30.479 32.152 -1.673 RESID 88 (W): H 8.893 8.893 9.043 -0.150 RESID 89 (Y): N 124.849 124.849 125.196 -0.347 RESID 89 (Y): C 176.382 176.382 173.948 2.434 RESID 89 (Y): CA 55.042 55.042 58.380 -3.338 RESID 89 (Y): H 8.815 8.815 8.888 -0.073 RESID 90 (F): N 122.137 122.137 121.013 1.124 RESID 90 (F): C 176.304 176.304 176.895 -0.591 RESID 90 (F): CA 57.821 57.821 61.586 -3.765 RESID 90 (F): CB 38.460 38.460 39.547 -1.087 RESID 90 (F): H 9.171 9.171 8.905 0.266 RESID 91 (G): N 108.961 108.961 105.439 3.522 RESID 91 (G): C 172.748 172.748 173.613 -0.865 RESID 91 (G): CA 44.331 44.331 45.579 -1.248 RESID 91 (G): H 9.342 9.342 8.581 0.761 RESID 92 (D): N 119.869 119.869 120.919 -1.050 RESID 92 (D): C 175.968 175.968 175.187 0.781 RESID 92 (D): CA 51.622 51.622 53.677 -2.055 RESID 92 (D): CB 41.563 41.563 40.409 1.154 RESID 92 (D): H 8.612 8.612 8.455 0.157 RESID 93 (A): N 117.665 117.665 123.777 -6.112 RESID 93 (A): C 178.748 178.748 177.360 1.388 RESID 93 (A): CA 53.180 53.180 52.425 0.755 RESID 93 (A): CB 16.911 16.911 20.308 -3.397 RESID 93 (A): H 8.673 8.673 7.870 0.803 RESID 94 (S): N 115.062 115.062 113.508 1.554 RESID 94 (S): C 175.348 175.348 175.420 -0.072 RESID 94 (S): CA 58.185 58.185 58.253 -0.068 RESID 94 (S): CB 62.757 62.757 61.964 0.793 RESID 94 (S): H 8.902 8.902 8.398 0.504 RESID 95 (S): N 120.754 120.754 116.489 4.265 RESID 95 (S): CA 58.451 58.451 60.247 -1.796 RESID 95 (S): CB 62.580 62.580 63.250 -0.670 RESID 95 (S): H 7.922 7.922 8.085 -0.163 RESID 96 (K): N 120.924 120.924 118.808 2.116 RESID 96 (K): CA 54.599 54.599 55.832 -1.233 RESID 96 (K): CB 31.366 31.366 33.170 -1.804 RESID 96 (K): H 8.555 8.555 7.568 0.987 RESID 97 (F): N 117.773 117.773 113.574 4.199 RESID 97 (F): CA 54.688 54.688 56.130 -1.442 RESID 97 (F): CB 40.322 40.322 39.996 0.326 RESID 97 (F): H 7.596 7.596 7.169 0.427 RESID 98 (R): N 120.982 120.982 122.221 -1.239 RESID 98 (R): C 173.047 173.047 174.379 -1.332 RESID 98 (R): CA 52.471 52.471 52.781 -0.310 RESID 98 (R): CB 31.632 31.632 30.286 1.346 RESID 98 (R): H 8.823 8.823 8.848 -0.025 RESID 100 (Y): N 117.775 117.775 113.149 4.626 RESID 100 (Y): C 173.047 173.047 173.069 -0.022 RESID 100 (Y): CA 54.954 54.954 57.818 -2.864 RESID 100 (Y): CB 39.524 39.524 38.983 0.541 RESID 100 (Y): H 8.885 8.885 8.473 0.412 RESID 101 (V): N 111.744 111.744 117.858 -6.114 RESID 101 (V): C 173.457 173.457 173.880 -0.423 RESID 101 (V): CA 57.105 57.105 59.628 -2.523 RESID 101 (V): CB 34.381 34.381 34.870 -0.489 RESID 101 (V): H 8.365 8.365 8.315 0.050 RESID 102 (G): N 108.300 108.300 113.048 -4.748 RESID 102 (G): C 171.241 171.241 172.207 -0.966 RESID 102 (G): CA 44.972 44.972 45.807 -0.835 RESID 102 (G): H 8.271 8.271 8.588 -0.317 RESID 103 (A): N 120.836 120.836 122.677 -1.841 RESID 103 (A): C 175.614 175.614 176.099 -0.485 RESID 103 (A): CA 49.833 49.833 50.385 -0.551 RESID 103 (A): CB 21.718 21.718 22.326 -0.608 RESID 103 (A): H 9.048 9.048 8.114 0.934 RESID 104 (G): N 107.477 107.477 108.547 -1.070 RESID 104 (G): C 171.832 171.832 173.306 -1.474 RESID 104 (G): CA 46.479 46.479 43.452 3.027 RESID 104 (G): H 8.661 8.661 8.449 0.212 RESID 105 (I): N 118.575 118.575 118.732 -0.157 RESID 105 (I): C 172.275 172.275 174.043 -1.768 RESID 105 (I): CA 57.348 57.348 60.904 -3.556 RESID 105 (I): CB 41.652 41.652 41.647 0.005 RESID 105 (I): H 9.020 9.020 8.435 0.585 RESID 106 (N): N 123.879 123.879 125.545 -1.666 RESID 106 (N): C 171.418 171.418 173.933 -2.515 RESID 106 (N): CA 51.584 51.584 51.972 -0.388 RESID 106 (N): CB 40.854 40.854 39.707 1.147 RESID 106 (N): H 9.659 9.659 9.002 0.657 RESID 107 (Y): N 125.744 125.744 126.479 -0.735 RESID 107 (Y): C 173.073 173.073 175.317 -2.244 RESID 107 (Y): CA 54.504 54.504 58.229 -3.725 RESID 107 (Y): CB 40.854 40.854 39.526 1.328 RESID 107 (Y): H 8.273 8.273 8.858 -0.585 RESID 108 (T): N 119.337 119.337 125.609 -6.272 RESID 108 (T): C 172.457 172.457 173.129 -0.672 RESID 108 (T): CA 60.452 60.452 61.354 -0.902 RESID 108 (T): CB 69.319 69.319 68.272 1.047 RESID 108 (T): H 8.446 8.446 8.892 -0.446 RESID 109 (T): N 118.655 118.655 119.499 -0.844 RESID 109 (T): C 171.625 171.625 172.800 -1.175 RESID 109 (T): CA 56.810 56.810 61.939 -5.129 RESID 109 (T): H 7.548 7.548 8.575 -1.027 RESID 112 (D): N 116.796 116.796 119.881 -3.085 RESID 112 (D): C 175.490 175.490 174.859 0.631 RESID 112 (D): CA 53.884 53.884 54.865 -0.981 RESID 112 (D): CB 37.662 37.662 40.721 -3.059 RESID 112 (D): H 8.995 8.995 8.342 0.653 RESID 113 (N): N 117.801 117.801 123.005 -5.204 RESID 113 (N): C 175.702 175.702 176.576 -0.874 RESID 113 (N): CA 50.736 50.736 55.045 -4.309 RESID 113 (N): CB 39.348 39.348 38.963 0.385 RESID 113 (N): H 8.410 8.410 8.822 -0.412 RESID 114 (G): N 107.744 107.744 108.138 -0.394 RESID 114 (G): C 171.979 171.979 175.331 -3.352 RESID 114 (G): CA 44.794 44.794 45.937 -1.143 RESID 114 (G): H 8.557 8.557 7.868 0.689 RESID 115 (F): N 119.554 119.554 121.701 -2.147 RESID 115 (F): C 176.192 176.192 174.536 1.656 RESID 115 (F): CA 57.490 57.490 58.457 -0.967 RESID 115 (F): CB 39.081 39.081 38.983 0.098 RESID 115 (F): H 8.607 8.607 7.692 0.915 RESID 116 (N): N 120.356 120.356 117.729 2.627 RESID 116 (N): C 175.407 175.407 175.131 0.276 RESID 116 (N): CA 50.071 50.071 52.746 -2.675 RESID 116 (N): CB 37.041 37.041 41.185 -4.144 RESID 116 (N): H 8.240 8.240 8.610 -0.370 RESID 117 (D): N 117.610 117.610 120.475 -2.865 RESID 117 (D): C 178.298 178.298 178.129 0.169 RESID 117 (D): CA 57.348 57.348 58.528 -1.180 RESID 117 (D): CB 38.548 38.548 40.537 -1.989 RESID 117 (D): H 8.460 8.460 8.779 -0.319 RESID 118 (H): N 118.493 118.493 118.370 0.123 RESID 118 (H): C 177.821 177.821 177.100 0.721 RESID 118 (H): CA 56.766 56.766 58.929 -2.163 RESID 118 (H): CB 26.727 26.727 29.864 -3.137 RESID 118 (H): H 8.185 8.185 8.462 -0.277 RESID 119 (G): N 107.937 107.937 106.346 1.591 RESID 119 (G): C 175.082 175.082 176.112 -1.030 RESID 119 (G): CA 46.612 46.612 46.933 -0.321 RESID 119 (G): H 8.788 8.788 8.490 0.298 RESID 120 (K): N 122.898 122.898 122.621 0.277 RESID 120 (K): C 181.612 181.612 179.403 2.209 RESID 120 (K): CA 58.717 58.717 59.379 -0.662 RESID 120 (K): CB 30.656 30.656 32.443 -1.787 RESID 120 (K): H 8.890 8.890 8.576 0.314 RESID 121 (E): N 120.995 120.995 119.426 1.569 RESID 121 (E): C 177.327 177.327 176.590 0.737 RESID 121 (E): CA 57.653 57.653 57.949 -0.296 RESID 121 (E): CB 27.730 27.730 29.277 -1.547 RESID 121 (E): H 8.234 8.234 7.880 0.354 RESID 122 (A): N 119.811 119.811 118.949 0.862 RESID 122 (A): C 176.500 176.500 177.261 -0.761 RESID 122 (A): CA 51.042 51.042 51.081 -0.039 RESID 122 (A): CB 16.710 16.710 19.122 -2.412 RESID 122 (A): H 7.259 7.259 7.275 -0.016 RESID 123 (G): N 103.863 103.863 107.256 -3.393 RESID 123 (G): C 175.082 175.082 173.651 1.431 RESID 123 (G): CA 44.264 44.264 46.309 -2.045 RESID 123 (G): H 7.745 7.745 7.940 -0.195 RESID 124 (L): N 123.722 123.722 113.125 10.597 RESID 124 (L): C 176.293 176.293 173.932 2.361 RESID 124 (L): CA 53.269 53.269 53.212 0.057 RESID 124 (L): CB 38.016 38.016 45.091 -7.075 RESID 124 (L): H 7.461 7.461 7.830 -0.369 RESID 125 (S): N 114.112 114.112 113.817 0.295 RESID 125 (S): C 173.250 173.250 173.923 -0.673 RESID 125 (S): CA 57.259 57.259 56.868 0.390 RESID 125 (S): CB 65.684 65.684 65.617 0.067 RESID 125 (S): H 8.809 8.809 8.186 0.623 RESID 126 (D): N 117.817 117.817 123.282 -5.465 RESID 126 (D): C 174.107 174.107 175.681 -1.574 RESID 126 (D): CA 54.593 54.593 56.354 -1.761 RESID 126 (D): CB 38.726 38.726 41.138 -2.412 RESID 126 (D): H 9.035 9.035 8.644 0.391 RESID 127 (L): N 120.160 120.160 118.103 2.057 RESID 127 (L): C 176.726 176.726 174.165 2.561 RESID 127 (L): CA 54.371 54.371 55.173 -0.802 RESID 127 (L): CB 40.322 40.322 45.118 -4.796 RESID 127 (L): H 8.109 8.109 7.358 0.751 RESID 128 (S): N 120.909 120.909 116.265 4.644 RESID 128 (S): C 172.038 172.038 172.312 -0.274 RESID 128 (S): CA 57.120 57.120 56.578 0.542 RESID 128 (S): CB 64.353 64.353 66.232 -1.879 RESID 128 (S): H 9.499 9.499 8.284 1.215 RESID 129 (L): N 122.260 122.260 122.306 -0.046 RESID 129 (L): C 176.411 176.411 176.126 0.285 RESID 129 (L): CA 53.839 53.839 53.434 0.405 RESID 129 (L): CB 42.539 42.539 44.730 -2.191 RESID 129 (L): H 8.182 8.182 8.380 -0.198 RESID 130 (K): N 122.490 122.490 124.327 -1.837 RESID 130 (K): C 176.754 176.754 175.764 0.990 RESID 130 (K): CA 55.042 55.042 55.684 -0.642 RESID 130 (K): CB 32.518 32.518 33.783 -1.265 RESID 130 (K): H 7.536 7.536 8.665 -1.129 RESID 131 (D): N 123.217 123.217 119.188 4.029 RESID 131 (D): C 175.998 175.998 176.438 -0.440 RESID 131 (D): CA 54.460 54.460 55.215 -0.756 RESID 131 (D): CB 40.233 40.233 40.149 0.084 RESID 131 (D): H 8.782 8.782 8.380 0.402 RESID 132 (S): N 115.445 115.445 119.758 -4.313 RESID 132 (S): C 171.920 171.920 173.843 -1.923 RESID 132 (S): CA 55.790 55.790 57.123 -1.333 RESID 132 (S): CB 64.087 64.087 63.674 0.413 RESID 132 (S): H 9.016 9.016 8.794 0.222 RESID 133 (W): N 124.389 124.389 124.339 0.050 RESID 133 (W): C 178.243 178.243 175.027 3.216 RESID 133 (W): CA 55.309 55.309 53.789 1.520 RESID 133 (W): CB 31.401 31.401 30.171 1.230 RESID 133 (W): H 7.896 7.896 7.514 0.382 RESID 134 (G): N 107.658 107.658 109.197 -1.539 RESID 134 (G): C 171.123 171.123 171.954 -0.831 RESID 134 (G): CA 44.750 44.750 44.417 0.333 RESID 134 (G): H 8.896 8.896 8.456 0.440 RESID 135 (A): N 122.244 122.244 120.477 1.767 RESID 135 (A): C 174.875 174.875 175.195 -0.320 RESID 135 (A): CA 51.141 51.141 50.094 1.047 RESID 135 (A): CB 19.306 19.306 22.030 -2.724 RESID 135 (A): H 8.946 8.946 8.491 0.455 RESID 136 (A): N 118.579 118.579 119.519 -0.940 RESID 136 (A): C 175.434 175.434 175.654 -0.220 RESID 136 (A): CA 49.494 49.494 50.842 -1.348 RESID 136 (A): CB 23.207 23.207 21.467 1.740 RESID 136 (A): H 8.111 8.111 8.215 -0.104 RESID 137 (G): N 105.005 105.005 106.772 -1.767 RESID 137 (G): C 171.300 171.300 173.417 -2.117 RESID 137 (G): CA 43.182 43.182 44.444 -1.262 RESID 137 (G): H 8.933 8.933 8.101 0.832 RESID 138 (Q): N 115.695 115.695 125.048 -9.353 RESID 138 (Q): CA 53.263 53.263 55.093 -1.830 RESID 138 (Q): H 8.559 8.559 8.091 0.468 RESID 140 (G): N 110.307 110.307 115.357 -5.050 RESID 140 (G): C 171.329 171.329 170.820 0.509 RESID 140 (G): CA 44.617 44.617 44.983 -0.367 RESID 140 (G): H 7.936 7.936 8.685 -0.749 RESID 141 (V): N 112.233 112.233 112.710 -0.477 RESID 141 (V): C 171.979 171.979 173.469 -1.490 RESID 141 (V): CA 59.914 59.914 58.680 1.234 RESID 141 (V): CB 33.937 33.937 35.608 -1.671 RESID 141 (V): H 8.646 8.646 8.449 0.197 RESID 142 (D): N 122.520 122.520 122.400 0.120 RESID 142 (D): C 175.259 175.259 175.000 0.259 RESID 142 (D): CA 51.711 51.711 52.746 -1.035 RESID 142 (D): CB 43.780 43.780 43.771 0.009 RESID 142 (D): H 7.402 7.402 8.272 -0.870 RESID 143 (Y): N 122.331 122.331 125.150 -2.819 RESID 143 (Y): C 173.870 173.870 174.681 -0.811 RESID 143 (Y): CA 54.948 54.948 58.512 -3.564 RESID 143 (Y): CB 40.765 40.765 41.183 -0.418 RESID 143 (Y): H 9.396 9.396 8.966 0.430 RESID 144 (L): N 130.341 130.341 120.392 9.949 RESID 144 (L): C 174.786 174.786 175.570 -0.784 RESID 144 (L): CA 55.524 55.524 54.227 1.298 RESID 144 (L): CB 40.677 40.677 41.922 -1.245 RESID 144 (L): H 8.313 8.313 8.279 0.034 RESID 145 (I): N 124.602 124.602 113.915 10.687 RESID 145 (I): C 177.593 177.593 175.322 2.271 RESID 145 (I): CA 60.097 60.097 60.446 -0.349 RESID 145 (I): CB 36.864 36.864 38.543 -1.679 RESID 145 (I): H 8.809 8.809 7.745 1.064 RESID 146 (N): N 118.348 118.348 121.852 -3.504 RESID 146 (N): CA 51.318 51.318 51.978 -0.660 RESID 146 (N): CB 36.952 36.952 37.389 -0.437 RESID 146 (N): H 8.362 8.362 8.469 -0.107 RESID 147 (R): N 113.940 113.940 117.922 -3.982 RESID 147 (R): C 176.470 176.470 175.120 1.350 RESID 147 (R): CA 58.584 58.584 59.489 -0.905 RESID 147 (R): CB 28.705 28.705 28.600 0.105 RESID 147 (R): H 8.072 8.072 7.682 0.390 RESID 148 (D): N 112.938 112.938 117.203 -4.265 RESID 148 (D): C 174.373 174.373 175.668 -1.295 RESID 148 (D): CA 54.327 54.327 54.095 0.232 RESID 148 (D): CB 42.628 42.628 42.590 0.038 RESID 148 (D): H 7.668 7.668 7.277 0.391 RESID 149 (W): N 116.148 116.148 118.311 -2.163 RESID 149 (W): C 175.574 175.574 174.480 1.094 RESID 149 (W): CA 55.486 55.486 55.986 -0.500 RESID 149 (W): CB 31.720 31.720 31.372 0.348 RESID 149 (W): H 7.788 7.788 7.349 0.439 RESID 150 (L): N 118.106 118.106 117.101 1.005 RESID 150 (L): C 175.141 175.141 176.269 -1.128 RESID 150 (L): CA 52.155 52.155 53.179 -1.024 RESID 150 (L): CB 44.401 44.401 43.711 0.690 RESID 150 (L): H 9.306 9.306 8.953 0.353 RESID 151 (V): N 115.211 115.211 117.776 -2.565 RESID 151 (V): C 173.524 173.524 173.301 0.223 RESID 151 (V): CA 59.299 59.299 61.740 -2.441 RESID 151 (V): CB 33.849 33.849 36.497 -2.648 RESID 151 (V): H 9.293 9.293 8.866 0.427 RESID 152 (N): N 124.526 124.526 126.697 -2.171 RESID 152 (N): CA 51.755 51.755 53.063 -1.308 RESID 152 (N): CB 42.628 42.628 41.563 1.065 RESID 152 (N): H 8.893 8.893 8.947 -0.054 RESID 153 (M): N 118.533 118.533 124.489 -5.956 RESID 153 (M): C 173.987 173.987 174.053 -0.066 RESID 153 (M): CA 54.017 54.017 55.259 -1.242 RESID 153 (M): CB 36.243 36.243 36.100 0.143 RESID 153 (M): H 8.003 8.003 9.063 -1.060 RESID 154 (S): N 113.225 113.225 119.968 -6.743 RESID 154 (S): C 172.120 172.120 172.807 -0.687 RESID 154 (S): CA 56.550 56.550 57.237 -0.687 RESID 154 (S): CB 64.619 64.619 66.474 -1.855 RESID 154 (S): H 9.191 9.191 8.876 0.315 RESID 155 (V): N 119.543 119.543 115.066 4.477 RESID 155 (V): C 173.973 173.973 173.806 0.167 RESID 155 (V): CA 59.382 59.382 60.677 -1.295 RESID 155 (V): H 9.190 9.190 7.833 1.357 RESID 156 (W): N 124.596 124.596 119.631 4.965 RESID 156 (W): C 175.237 175.237 174.289 0.948 RESID 156 (W): CA 53.263 53.263 57.464 -4.201 RESID 156 (W): CB 33.228 33.228 33.141 0.087 RESID 156 (W): H 9.883 9.883 8.045 1.838 RESID 160 (I): N 123.211 123.211 118.643 4.568 RESID 160 (I): C 173.545 173.545 173.525 0.020 RESID 160 (I): CA 60.269 60.269 60.347 -0.078 RESID 160 (I): H 7.948 7.948 8.292 -0.344 RESID 161 (D): N 128.357 128.357 125.859 2.498 RESID 161 (D): CA 52.421 52.421 52.971 -0.550 RESID 161 (D): CB 41.830 41.830 40.583 1.247 RESID 161 (D): H 8.302 8.302 8.357 -0.055 RESID 162 (T): N 117.472 117.472 119.020 -1.548 RESID 162 (T): CA 57.259 57.259 61.186 -3.927 RESID 162 (T): CB 68.167 68.167 70.437 -2.270 RESID 162 (T): H 8.788 8.788 7.897 0.891 RESID 163 (T): N 120.189 120.189 123.928 -3.739 RESID 163 (T): CA 60.629 60.629 62.716 -2.087 RESID 163 (T): CB 68.278 68.278 69.307 -1.029 RESID 163 (T): H 8.429 8.429 8.926 -0.497 RESID 164 (A): N 127.991 127.991 130.769 -2.778 RESID 164 (A): C 174.993 174.993 176.312 -1.319 RESID 164 (A): CA 49.190 49.190 49.792 -0.602 RESID 164 (A): CB 18.951 18.951 21.075 -2.124 RESID 164 (A): H 9.428 9.428 9.124 0.304 RESID 165 (N): N 122.214 122.214 123.647 -1.433 RESID 165 (N): C 173.047 173.047 173.727 -0.680 RESID 165 (N): CA 51.141 51.141 51.700 -0.559 RESID 165 (N): CB 40.056 40.056 39.489 0.567 RESID 165 (N): H 9.216 9.216 8.449 0.767 RESID 166 (Y): N 116.330 116.330 125.359 -9.029 RESID 166 (Y): C 172.260 172.260 174.974 -2.714 RESID 166 (Y): CA 55.397 55.397 57.962 -2.565 RESID 166 (Y): CB 37.662 37.662 38.752 -1.090 RESID 166 (Y): H 7.816 7.816 8.688 -0.872 RESID 167 (K): N 117.734 117.734 127.648 -9.914 RESID 167 (K): C 174.760 174.760 175.283 -0.523 RESID 167 (K): CA 53.751 53.751 56.124 -2.373 RESID 167 (K): CB 34.381 34.381 33.120 1.261 RESID 167 (K): H 9.100 9.100 8.379 0.721 RESID 168 (L): N 121.623 121.623 126.725 -5.102 RESID 168 (L): C 177.877 177.877 176.458 1.419 RESID 168 (L): CA 52.509 52.509 55.259 -2.750 RESID 168 (L): CB 42.894 42.894 43.018 -0.124 RESID 168 (L): H 8.372 8.372 8.404 -0.032 RESID 169 (G): N 119.264 119.264 114.330 4.934 RESID 169 (G): C 175.602 175.602 175.158 0.444 RESID 169 (G): CA 46.257 46.257 45.159 1.098 RESID 169 (G): H 9.603 9.603 8.813 0.790 RESID 170 (G): N 104.659 104.659 106.215 -1.556 RESID 170 (G): C 172.570 172.570 174.033 -1.463 RESID 170 (G): CA 44.040 44.040 44.633 -0.593 RESID 170 (G): H 8.381 8.381 8.264 0.117 RESID 171 (A): N 123.570 123.570 122.062 1.508 RESID 171 (A): C 177.569 177.569 176.256 1.313 RESID 171 (A): CA 49.893 49.893 51.078 -1.185 RESID 171 (A): CB 18.330 18.330 19.451 -1.121 RESID 171 (A): H 7.650 7.650 7.969 -0.319 RESID 172 (Q): N 124.057 124.057 122.008 2.049 RESID 172 (Q): C 174.869 174.869 175.632 -0.763 RESID 172 (Q): CA 56.018 56.018 56.197 -0.179 RESID 172 (Q): CB 28.173 28.173 27.915 0.258 RESID 172 (Q): H 8.840 8.840 8.764 0.076 RESID 173 (Q): N 124.328 124.328 123.747 0.581 RESID 173 (Q): C 174.953 174.953 174.276 0.677 RESID 173 (Q): CA 52.155 52.155 55.626 -3.471 RESID 173 (Q): CB 29.415 29.415 31.285 -1.870 RESID 173 (Q): H 9.023 9.023 8.503 0.520 RESID 174 (H): N 115.629 115.629 111.514 4.115 RESID 174 (H): C 173.103 173.103 173.016 0.087 RESID 174 (H): CA 53.446 53.446 55.355 -1.909 RESID 174 (H): CB 29.681 29.681 31.091 -1.410 RESID 174 (H): H 8.227 8.227 8.197 0.030 RESID 175 (D): N 120.615 120.615 123.228 -2.613 RESID 175 (D): C 175.013 175.013 175.245 -0.232 RESID 175 (D): CA 52.731 52.731 52.925 -0.194 RESID 175 (D): CB 45.111 45.111 43.956 1.155 RESID 175 (D): H 8.964 8.964 8.514 0.450 RESID 176 (S): N 118.175 118.175 120.889 -2.714 RESID 176 (S): C 173.496 173.496 174.423 -0.927 RESID 176 (S): CA 57.697 57.697 57.552 0.145 RESID 176 (S): CB 62.757 62.757 63.595 -0.838 RESID 176 (S): H 9.137 9.137 8.654 0.483 RESID 177 (V): N 123.737 123.737 124.261 -0.524 RESID 177 (V): C 173.398 173.398 174.435 -1.037 RESID 177 (V): CA 60.277 60.277 59.802 0.475 RESID 177 (V): CB 32.518 32.518 33.301 -0.783 RESID 177 (V): H 8.492 8.492 8.693 -0.201 RESID 178 (R): N 127.628 127.628 124.685 2.943 RESID 178 (R): C 175.097 175.097 176.146 -1.049 RESID 178 (R): CA 54.017 54.017 54.398 -0.381 RESID 178 (R): CB 29.149 29.149 32.357 -3.208 RESID 178 (R): H 8.513 8.513 8.345 0.168 RESID 182 (W): N 115.616 115.616 123.643 -8.027 RESID 182 (W): C 176.613 176.613 175.442 1.171 RESID 182 (W): CA 55.228 55.228 56.449 -1.221 RESID 182 (W): CB 31.809 31.809 31.140 0.669 RESID 182 (W): H 7.491 7.491 7.962 -0.471 RESID 183 (V): N 121.618 121.618 117.353 4.265 RESID 183 (V): CA 58.628 58.628 61.418 -2.790 RESID 183 (V): CB 32.696 32.696 35.660 -2.964 RESID 183 (V): H 9.372 9.372 8.754 0.618 RESID 185 (M): N 129.032 129.032 124.514 4.518 RESID 185 (M): C 172.186 172.186 174.464 -2.278 RESID 185 (M): CA 53.091 53.091 54.618 -1.527 RESID 185 (M): CB 33.405 33.405 34.861 -1.456 RESID 185 (M): H 9.615 9.615 8.703 0.912 RESID 186 (F): N 124.085 124.085 121.726 2.359 RESID 186 (F): C 174.816 174.816 173.418 1.398 RESID 186 (F): CA 55.131 55.131 56.246 -1.115 RESID 186 (F): CB 40.588 40.588 41.941 -1.353 RESID 186 (F): H 7.976 7.976 8.024 -0.048 RESID 187 (S): N 116.369 116.369 115.543 0.826 RESID 187 (S): C 171.305 171.305 172.536 -1.231 RESID 187 (S): CA 57.348 57.348 57.597 -0.249 RESID 187 (S): CB 66.127 66.127 65.938 0.189 RESID 187 (S): H 9.355 9.355 9.070 0.285 RESID 188 (A): N 119.248 119.248 121.928 -2.680 RESID 188 (A): C 175.996 175.996 176.190 -0.194 RESID 188 (A): CA 49.085 49.085 51.327 -2.242 RESID 188 (A): CB 21.079 21.079 20.685 0.394 RESID 188 (A): H 8.300 8.300 8.364 -0.064 RESID 189 (G): N 104.914 104.914 105.713 -0.799 RESID 189 (G): C 170.650 170.650 171.731 -1.081 RESID 189 (G): CA 44.046 44.046 45.524 -1.478 RESID 189 (G): H 9.235 9.235 8.279 0.956 RESID 190 (Y): N 121.149 121.149 119.880 1.269 RESID 190 (Y): C 173.608 173.608 174.398 -0.790 RESID 190 (Y): CA 55.131 55.131 56.083 -0.952 RESID 190 (Y): CB 42.362 42.362 42.762 -0.400 RESID 190 (Y): H 8.865 8.865 9.141 -0.276 RESID 191 (R): N 125.697 125.697 122.867 2.830 RESID 191 (R): CA 53.529 53.529 57.932 -4.403 RESID 191 (R): CB 29.947 29.947 30.531 -0.584 RESID 191 (R): H 7.469 7.469 8.306 -0.837 N HA C CA CB H RESID 3 (E): -7.608 ----- 0.602 -1.503 -1.860 -1.502 RESID 4 (A): -0.973 ----- -0.585 -1.188 -1.392 0.521 RESID 5 (G): 4.469 ----- -0.272 -2.075 ----- 0.657 RESID 6 (E): 2.936 ----- -0.537 0.639 -0.093 0.063 RESID 7 (F): 3.851 ----- 1.375 -2.152 0.164 0.969 RESID 8 (F): 5.656 ----- -2.372 -2.094 -1.295 0.489 RESID 9 (M): 2.853 ----- -0.299 -2.733 1.502 -0.560 RESID 10 (R): -0.857 ----- 0.465 -0.357 -1.797 -0.302 RESID 11 (A): -1.328 ----- -1.537 -1.161 1.536 1.026 RESID 12 (G): -1.078 ----- -1.520 0.180 ----- 0.519 RESID 13 (S): -4.605 ----- 0.688 -0.178 1.336 0.821 RESID 14 (A): -3.720 ----- ----- -0.532 -1.981 1.415 RESID 15 (T): -0.201 ----- 0.869 -1.095 0.254 0.824 RESID 16 (V): -0.102 ----- -1.701 -1.843 -1.452 0.504 RESID 17 (R): 1.031 ----- -1.266 -3.013 0.252 0.740 RESID 19 (T): 3.795 ----- ----- 0.982 -1.789 -0.013 RESID 20 (E): 2.927 ----- 0.554 -1.770 -0.710 0.123 RESID 21 (G): -1.215 ----- 1.209 0.010 ----- 0.156 RESID 22 (A): -1.647 ----- 2.070 -0.970 -2.138 0.104 RESID 23 (G): -3.675 ----- -0.254 -1.276 ----- 0.114 RESID 24 (G): -3.915 ----- 1.138 -0.405 ----- 0.063 RESID 25 (T): 0.616 ----- 1.281 -0.595 -1.623 0.072 RESID 26 (L): 1.170 ----- 2.246 -0.559 -0.981 0.458 RESID 27 (G): 3.754 ----- 1.736 0.652 ----- 0.569 RESID 28 (S): -0.599 ----- ----- 0.307 -1.001 0.120 RESID 29 (L): 1.712 ----- 0.920 -0.621 -1.730 0.260 RESID 30 (G): 1.482 ----- -0.969 -0.079 ----- -0.361 RESID 31 (G): 1.230 ----- -0.030 -0.522 ----- -0.149 RESID 32 (F): -3.816 ----- 0.415 -1.610 -0.521 -0.101 RESID 33 (S): -4.774 ----- 0.643 -2.892 0.344 0.346 RESID 34 (V): -1.968 ----- ----- -1.936 -0.067 0.446 RESID 35 (T): -7.167 ----- ----- -1.364 0.112 -0.328 RESID 36 (N): -3.331 ----- ----- -1.276 -0.942 0.302 RESID 37 (N): -1.363 ----- ----- 2.536 4.245 0.267 RESID 38 (T): 4.423 ----- ----- -1.011 1.001 -0.386 RESID 40 (L): -0.073 ----- ----- 0.212 -0.954 -0.594 RESID 41 (G): 2.778 ----- -2.014 -1.444 ----- 0.781 RESID 42 (L): 2.672 ----- 0.664 -2.288 -1.085 0.160 RESID 43 (T): -6.944 ----- 0.192 -3.291 -1.455 -0.113 RESID 44 (F): -2.008 ----- 0.983 -1.425 -0.324 -0.125 RESID 45 (T): 0.068 ----- -2.286 0.771 -2.088 -0.412 RESID 46 (Y): 1.823 ----- -0.065 -1.349 1.776 -0.027 RESID 47 (M): 0.446 ----- -0.876 -6.114 -6.056 -1.154 RESID 48 (A): 2.575 ----- 1.681 0.775 -2.331 -0.028 RESID 49 (T): -6.516 ----- -0.675 -3.114 1.200 0.491 RESID 50 (D): -4.576 ----- 0.096 1.295 0.747 -0.022 RESID 51 (N): -3.048 ----- -1.777 0.436 0.372 0.517 RESID 52 (I): -1.743 ----- 0.040 0.077 0.350 -0.065 RESID 53 (G): 0.805 ----- -0.518 -1.142 ----- -0.108 RESID 54 (V): -5.154 ----- -0.930 -1.323 -0.209 0.534 RESID 55 (E): -0.137 ----- -0.651 -0.799 2.724 0.119 RESID 56 (L): 2.091 ----- 0.202 -1.488 -0.305 0.859 RESID 57 (L): 1.902 ----- -0.243 -0.625 -2.848 0.944 RESID 58 (A): -0.073 ----- -2.342 -1.979 -1.331 0.887 RESID 59 (A): -7.863 ----- 0.645 -2.317 -1.656 -1.428 RESID 60 (T): -6.827 ----- -2.630 -0.402 -4.816 -0.716 RESID 62 (F): 4.614 ----- 0.170 -0.566 0.280 0.772 RESID 63 (R): -6.431 ----- -2.304 -2.131 -0.598 -1.249 RESID 64 (H): 0.013 ----- ----- -3.171 ----- -0.174 RESID 66 (I): 3.650 ----- 1.186 -2.155 -1.736 0.599 RESID 67 (G): 0.521 ----- -1.041 -0.687 ----- 0.259 RESID 68 (T): -8.151 ----- 0.314 -0.781 -0.159 -0.367 RESID 69 (R): -2.121 ----- 1.945 -0.000 -1.861 0.016 RESID 70 (A): -3.916 ----- 1.272 -0.698 -1.075 -0.068 RESID 71 (T): -3.737 ----- 0.943 -0.357 0.068 -0.518 RESID 72 (G): 0.386 ----- 2.233 -1.020 ----- 0.018 RESID 73 (D): 1.450 ----- 2.778 -0.478 -1.048 0.626 RESID 74 (I): 5.389 ----- 1.056 -0.598 2.656 0.742 RESID 75 (A): -1.367 ----- ----- -0.961 -0.077 0.489 RESID 76 (T): 4.314 ----- 0.133 -0.563 -1.819 0.566 RESID 77 (V): -3.702 ----- -0.372 -4.449 0.890 -0.004 RESID 78 (H): -8.098 ----- -0.698 -1.887 -1.361 -0.789 RESID 79 (H): -9.753 ----- -0.870 -0.837 2.796 -0.793 RESID 80 (L): -3.594 ----- 1.621 -1.544 2.856 -0.324 RESID 83 (T): -3.935 ----- -2.368 -0.486 0.415 -0.738 RESID 84 (L): 7.305 ----- -0.645 -1.272 0.612 0.395 RESID 85 (M): 0.708 ----- 1.236 -2.317 -3.536 0.760 RESID 86 (A): -1.300 ----- 0.311 -0.374 -1.701 0.151 RESID 87 (Q): -5.876 ----- 1.562 -1.259 0.928 0.246 RESID 88 (W): -6.252 ----- 0.625 -2.377 -1.673 -0.150 RESID 89 (Y): -0.347 ----- 2.434 -3.338 ----- -0.073 RESID 90 (F): 1.124 ----- -0.591 -3.765 -1.087 0.266 RESID 91 (G): 3.522 ----- -0.865 -1.248 ----- 0.761 RESID 92 (D): -1.050 ----- 0.781 -2.055 1.154 0.157 RESID 93 (A): -6.112 ----- 1.388 0.755 -3.397 0.803 RESID 94 (S): 1.554 ----- -0.072 -0.068 0.793 0.504 RESID 95 (S): 4.265 ----- ----- -1.796 -0.670 -0.163 RESID 96 (K): 2.116 ----- ----- -1.233 -1.804 0.987 RESID 97 (F): 4.199 ----- ----- -1.442 0.326 0.427 RESID 98 (R): -1.239 ----- -1.332 -0.310 1.346 -0.025 RESID 100 (Y): 4.626 ----- -0.022 -2.864 0.541 0.412 RESID 101 (V): -6.114 ----- -0.423 -2.523 -0.489 0.050 RESID 102 (G): -4.748 ----- -0.966 -0.835 ----- -0.317 RESID 103 (A): -1.841 ----- -0.485 -0.551 -0.608 0.934 RESID 104 (G): -1.070 ----- -1.474 3.027 ----- 0.212 RESID 105 (I): -0.157 ----- -1.768 -3.556 0.005 0.585 RESID 106 (N): -1.666 ----- -2.515 -0.388 1.147 0.657 RESID 107 (Y): -0.735 ----- -2.244 -3.725 1.328 -0.585 RESID 108 (T): -6.272 ----- -0.672 -0.902 1.047 -0.446 RESID 109 (T): -0.844 ----- -1.175 -5.129 ----- -1.027 RESID 112 (D): -3.085 ----- 0.631 -0.981 -3.059 0.653 RESID 113 (N): -5.204 ----- -0.874 -4.309 0.385 -0.412 RESID 114 (G): -0.394 ----- -3.352 -1.143 ----- 0.689 RESID 115 (F): -2.147 ----- 1.656 -0.967 0.098 0.915 RESID 116 (N): 2.627 ----- 0.276 -2.675 -4.144 -0.370 RESID 117 (D): -2.865 ----- 0.169 -1.180 -1.989 -0.319 RESID 118 (H): 0.123 ----- 0.721 -2.163 -3.137 -0.277 RESID 119 (G): 1.591 ----- -1.030 -0.321 ----- 0.298 RESID 120 (K): 0.277 ----- 2.209 -0.662 -1.787 0.314 RESID 121 (E): 1.569 ----- 0.737 -0.296 -1.547 0.354 RESID 122 (A): 0.862 ----- -0.761 -0.039 -2.412 -0.016 RESID 123 (G): -3.393 ----- 1.431 -2.045 ----- -0.195 RESID 124 (L): 10.597 ----- 2.361 0.057 -7.075 -0.369 RESID 125 (S): 0.295 ----- -0.673 0.390 0.067 0.623 RESID 126 (D): -5.465 ----- -1.574 -1.761 -2.412 0.391 RESID 127 (L): 2.057 ----- 2.561 -0.802 -4.796 0.751 RESID 128 (S): 4.644 ----- -0.274 0.542 -1.879 1.215 RESID 129 (L): -0.046 ----- 0.285 0.405 -2.191 -0.198 RESID 130 (K): -1.837 ----- 0.990 -0.642 -1.265 -1.129 RESID 131 (D): 4.029 ----- -0.440 -0.756 0.084 0.402 RESID 132 (S): -4.313 ----- -1.923 -1.333 0.413 0.222 RESID 133 (W): 0.050 ----- 3.216 1.520 1.230 0.382 RESID 134 (G): -1.539 ----- -0.831 0.333 ----- 0.440 RESID 135 (A): 1.767 ----- -0.320 1.047 -2.724 0.455 RESID 136 (A): -0.940 ----- -0.220 -1.348 1.740 -0.104 RESID 137 (G): -1.767 ----- -2.117 -1.262 ----- 0.832 RESID 138 (Q): -9.353 ----- ----- -1.830 ----- 0.468 RESID 140 (G): -5.050 ----- 0.509 -0.367 ----- -0.749 RESID 141 (V): -0.477 ----- -1.490 1.234 -1.671 0.197 RESID 142 (D): 0.120 ----- 0.259 -1.035 0.009 -0.870 RESID 143 (Y): -2.819 ----- -0.811 -3.564 -0.418 0.430 RESID 144 (L): 9.949 ----- -0.784 1.298 -1.245 0.034 RESID 145 (I): 10.687 ----- 2.271 -0.349 -1.679 1.064 RESID 146 (N): -3.504 ----- ----- -0.660 -0.437 -0.107 RESID 147 (R): -3.982 ----- 1.350 -0.905 0.105 0.390 RESID 148 (D): -4.265 ----- -1.295 0.232 0.038 0.391 RESID 149 (W): -2.163 ----- 1.094 -0.500 0.348 0.439 RESID 150 (L): 1.005 ----- -1.128 -1.024 0.690 0.353 RESID 151 (V): -2.565 ----- 0.223 -2.441 -2.648 0.427 RESID 152 (N): -2.171 ----- ----- -1.308 1.065 -0.054 RESID 153 (M): -5.956 ----- -0.066 -1.242 0.143 -1.060 RESID 154 (S): -6.743 ----- -0.687 -0.687 -1.855 0.315 RESID 155 (V): 4.477 ----- 0.167 -1.295 ----- 1.357 RESID 156 (W): 4.965 ----- 0.948 -4.201 0.087 1.838 RESID 160 (I): 4.568 ----- 0.020 -0.078 ----- -0.344 RESID 161 (D): 2.498 ----- ----- -0.550 1.247 -0.055 RESID 162 (T): -1.548 ----- ----- -3.927 -2.270 0.891 RESID 163 (T): -3.739 ----- ----- -2.087 -1.029 -0.497 RESID 164 (A): -2.778 ----- -1.319 -0.602 -2.124 0.304 RESID 165 (N): -1.433 ----- -0.680 -0.559 0.567 0.767 RESID 166 (Y): -9.029 ----- -2.714 -2.565 -1.090 -0.872 RESID 167 (K): -9.914 ----- -0.523 -2.373 1.261 0.721 RESID 168 (L): -5.102 ----- 1.419 -2.750 -0.124 -0.032 RESID 169 (G): 4.934 ----- 0.444 1.098 ----- 0.790 RESID 170 (G): -1.556 ----- -1.463 -0.593 ----- 0.117 RESID 171 (A): 1.508 ----- 1.313 -1.185 -1.121 -0.319 RESID 172 (Q): 2.049 ----- -0.763 -0.179 0.258 0.076 RESID 173 (Q): 0.581 ----- 0.677 -3.471 -1.870 0.520 RESID 174 (H): 4.115 ----- 0.087 -1.909 -1.410 0.030 RESID 175 (D): -2.613 ----- -0.232 -0.194 1.155 0.450 RESID 176 (S): -2.714 ----- -0.927 0.145 -0.838 0.483 RESID 177 (V): -0.524 ----- -1.037 0.475 -0.783 -0.201 RESID 178 (R): 2.943 ----- -1.049 -0.381 -3.208 0.168 RESID 182 (W): -8.027 ----- 1.171 -1.221 0.669 -0.471 RESID 183 (V): 4.265 ----- ----- -2.790 -2.964 0.618 RESID 185 (M): 4.518 ----- -2.278 -1.527 -1.456 0.912 RESID 186 (F): 2.359 ----- 1.398 -1.115 -1.353 -0.048 RESID 187 (S): 0.826 ----- -1.231 -0.249 0.189 0.285 RESID 188 (A): -2.680 ----- -0.194 -2.242 0.394 -0.064 RESID 189 (G): -0.799 ----- -1.081 -1.478 ----- 0.956 RESID 190 (Y): 1.269 ----- -0.790 -0.952 -0.400 -0.276 RESID 191 (R): 2.830 ----- ----- -4.403 -0.584 -0.837 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 173 Average Difference: 0.712 +/- 3.934 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: 1.304 ppm Count: 151 Average Difference: 0.097 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.806 ppm Count: 173 Average Difference: 1.158 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.906 ppm Count: 143 Average Difference: 0.718 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 173 Average Difference: -0.164 +/- 0.567 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 115.397 3.817 RESID 2 (H): C 171.081 171.081 173.407 -2.326 RESID 2 (H): CA 52.288 52.288 55.703 -3.415 RESID 2 (H): CB 23.296 23.296 29.358 -6.062 RESID 2 (H): H 8.422 8.422 7.859 0.563 RESID 3 (E): N 113.500 113.500 119.363 -5.863 RESID 3 (E): C 174.619 174.619 175.745 -1.126 RESID 3 (E): CA 53.662 53.662 54.850 -1.188 RESID 3 (E): CB 29.415 29.415 31.014 -1.599 RESID 3 (E): H 6.642 6.642 7.855 -1.213 RESID 4 (A): N 120.680 120.680 122.923 -2.243 RESID 4 (A): C 178.439 178.439 178.182 0.257 RESID 4 (A): CA 52.376 52.376 53.427 -1.051 RESID 4 (A): CB 17.443 17.443 18.786 -1.343 RESID 4 (A): H 8.701 8.701 8.430 0.271 RESID 5 (G): N 112.786 112.786 110.403 2.383 RESID 5 (G): C 173.309 173.309 174.625 -1.316 RESID 5 (G): CA 43.553 43.553 45.020 -1.467 RESID 5 (G): H 9.294 9.294 8.623 0.671 RESID 6 (E): N 121.755 121.755 123.074 -1.319 RESID 6 (E): C 173.693 173.693 175.033 -1.340 RESID 6 (E): CA 56.018 56.018 55.773 0.245 RESID 6 (E): CB 31.188 31.188 29.618 1.570 RESID 6 (E): H 7.955 7.955 7.815 0.140 RESID 7 (F): N 124.802 124.802 126.509 -1.707 RESID 7 (F): C 174.039 174.039 173.881 0.158 RESID 7 (F): CA 54.333 54.333 56.670 -2.337 RESID 7 (F): CB 41.741 41.741 41.999 -0.258 RESID 7 (F): H 8.648 8.648 8.388 0.260 RESID 8 (F): N 121.132 121.132 126.859 -5.727 RESID 8 (F): C 171.861 171.861 174.690 -2.829 RESID 8 (F): CA 54.549 54.549 56.513 -1.964 RESID 8 (F): CB 40.677 40.677 43.371 -2.694 RESID 8 (F): H 8.574 8.574 8.401 0.173 RESID 9 (M): N 120.391 120.391 120.038 0.353 RESID 9 (M): C 174.166 174.166 174.491 -0.325 RESID 9 (M): CA 52.199 52.199 54.982 -2.783 RESID 9 (M): CB 37.307 37.307 37.065 0.242 RESID 9 (M): H 8.541 8.541 9.755 -1.214 RESID 10 (R): N 117.892 117.892 121.678 -3.786 RESID 10 (R): C 175.289 175.289 173.775 1.514 RESID 10 (R): CA 53.446 53.446 54.447 -1.001 RESID 10 (R): CB 31.366 31.366 34.595 -3.229 RESID 10 (R): H 8.357 8.357 8.819 -0.462 RESID 11 (A): N 119.664 119.664 122.633 -2.969 RESID 11 (A): C 176.057 176.057 175.954 0.103 RESID 11 (A): CA 49.632 49.632 51.828 -2.196 RESID 11 (A): CB 21.518 21.518 20.485 1.033 RESID 11 (A): H 9.154 9.154 8.262 0.892 RESID 12 (G): N 106.262 106.262 104.954 1.308 RESID 12 (G): C 172.068 172.068 172.874 -0.806 RESID 12 (G): CA 45.149 45.149 44.487 0.662 RESID 12 (G): H 8.655 8.655 7.954 0.701 RESID 13 (S): N 116.893 116.893 119.975 -3.082 RESID 13 (S): C 173.604 173.604 172.762 0.842 RESID 13 (S): CA 56.367 56.367 57.113 -0.746 RESID 13 (S): CB 64.087 64.087 63.271 0.816 RESID 13 (S): H 8.644 8.644 8.452 0.192 RESID 14 (A): N 125.234 125.234 127.954 -2.720 RESID 14 (A): CA 49.627 49.627 50.272 -0.645 RESID 14 (A): CB 18.330 18.330 20.581 -2.251 RESID 14 (A): H 9.120 9.120 7.837 1.283 RESID 15 (T): N 121.303 121.303 120.974 0.329 RESID 15 (T): C 175.230 175.230 174.036 1.194 RESID 15 (T): CA 60.895 60.895 60.572 0.323 RESID 15 (T): CB 70.029 70.029 69.114 0.915 RESID 15 (T): H 9.351 9.351 8.256 1.095 RESID 16 (V): N 126.781 126.781 121.771 5.010 RESID 16 (V): C 174.432 174.432 175.279 -0.847 RESID 16 (V): CA 60.806 60.806 62.151 -1.345 RESID 16 (V): CB 30.922 30.922 32.299 -1.377 RESID 16 (V): H 9.110 9.110 8.547 0.563 RESID 17 (R): N 129.806 129.806 126.963 2.843 RESID 17 (R): C 173.440 173.440 174.428 -0.988 RESID 17 (R): CA 51.407 51.407 52.501 -1.094 RESID 17 (R): CB 30.302 30.302 30.299 0.003 RESID 17 (R): H 9.325 9.325 7.865 1.460 RESID 19 (T): N 114.402 114.402 109.915 4.487 RESID 19 (T): CA 61.022 61.022 61.930 -0.908 RESID 19 (T): CB 69.142 69.142 69.893 -0.751 RESID 19 (T): H 8.021 8.021 7.408 0.613 RESID 20 (E): N 123.598 123.598 122.820 0.778 RESID 20 (E): C 177.007 177.007 175.279 1.728 RESID 20 (E): CA 55.480 55.480 55.326 0.154 RESID 20 (E): CB 28.794 28.794 28.837 -0.043 RESID 20 (E): H 8.601 8.601 8.482 0.119 RESID 21 (G): N 110.237 110.237 107.005 3.232 RESID 21 (G): C 174.077 174.077 172.811 1.266 RESID 21 (G): CA 44.661 44.661 45.370 -0.709 RESID 21 (G): H 8.530 8.530 7.522 1.008 RESID 22 (A): N 123.476 123.476 123.990 -0.514 RESID 22 (A): C 178.158 178.158 175.837 2.321 RESID 22 (A): CA 51.755 51.755 51.389 0.366 RESID 22 (A): CB 17.778 17.778 20.055 -2.277 RESID 22 (A): H 8.279 8.279 8.197 0.082 RESID 23 (G): N 107.265 107.265 110.158 -2.893 RESID 23 (G): C 174.727 174.727 173.174 1.553 RESID 23 (G): CA 44.440 44.440 45.632 -1.192 RESID 23 (G): H 8.452 8.452 7.858 0.594 RESID 24 (G): N 108.306 108.306 111.004 -2.698 RESID 24 (G): C 174.786 174.786 173.128 1.658 RESID 24 (G): CA 44.440 44.440 43.953 0.487 RESID 24 (G): H 8.221 8.221 7.850 0.371 RESID 25 (T): N 114.381 114.381 119.693 -5.312 RESID 25 (T): C 175.170 175.170 172.645 2.525 RESID 25 (T): CA 61.599 61.599 62.086 -0.487 RESID 25 (T): CB 68.521 68.521 67.461 1.060 RESID 25 (T): H 8.213 8.213 8.310 -0.097 RESID 26 (L): N 123.038 123.038 121.471 1.567 RESID 26 (L): C 177.918 177.918 176.467 1.451 RESID 26 (L): CA 54.682 54.682 53.932 0.750 RESID 26 (L): CB 40.145 40.145 42.047 -1.902 RESID 26 (L): H 8.425 8.425 7.529 0.896 RESID 27 (G): N 108.786 108.786 108.258 0.528 RESID 27 (G): C 175.023 175.023 174.348 0.675 RESID 27 (G): CA 44.839 44.839 44.119 0.720 RESID 27 (G): H 8.260 8.260 7.361 0.899 RESID 28 (S): N 116.175 116.175 115.681 0.494 RESID 28 (S): CA 58.140 58.140 59.509 -1.369 RESID 28 (S): CB 62.846 62.846 63.757 -0.911 RESID 28 (S): H 8.330 8.330 8.505 -0.175 RESID 29 (L): N 122.260 122.260 120.479 1.781 RESID 29 (L): C 177.512 177.512 175.820 1.692 RESID 29 (L): CA 54.416 54.416 55.269 -0.853 RESID 29 (L): CB 40.322 40.322 42.817 -2.495 RESID 29 (L): H 8.157 8.157 7.625 0.532 RESID 30 (G): N 107.575 107.575 106.009 1.566 RESID 30 (G): C 174.225 174.225 173.808 0.417 RESID 30 (G): CA 44.528 44.528 44.813 -0.285 RESID 30 (G): H 8.144 8.144 8.042 0.102 RESID 31 (G): N 107.996 107.996 107.568 0.428 RESID 31 (G): C 173.664 173.664 173.044 0.620 RESID 31 (G): CA 44.218 44.218 44.228 -0.010 RESID 31 (G): H 8.044 8.044 7.809 0.235 RESID 32 (F): N 119.248 119.248 120.223 -0.975 RESID 32 (F): C 175.495 175.495 174.496 0.999 RESID 32 (F): CA 56.373 56.373 57.567 -1.194 RESID 32 (F): CB 39.258 39.258 41.215 -1.957 RESID 32 (F): H 8.181 8.181 8.289 -0.108 RESID 33 (S): N 117.720 117.720 118.432 -0.712 RESID 33 (S): C 173.368 173.368 171.843 1.525 RESID 33 (S): CA 55.746 55.746 57.839 -2.093 RESID 33 (S): CB 64.265 64.265 65.289 -1.024 RESID 33 (S): H 8.771 8.771 8.729 0.042 RESID 34 (V): N 123.007 123.007 115.411 7.596 RESID 34 (V): CA 59.426 59.426 59.851 -0.425 RESID 34 (V): CB 32.785 32.785 36.057 -3.272 RESID 34 (V): H 8.525 8.525 8.270 0.255 RESID 35 (T): N 115.459 115.459 114.943 0.516 RESID 35 (T): CA 61.200 61.200 59.233 1.967 RESID 35 (T): CB 69.851 69.851 70.228 -0.377 RESID 35 (T): H 8.147 8.147 8.597 -0.450 RESID 36 (N): N 118.274 118.274 124.024 -5.750 RESID 36 (N): CA 51.407 51.407 52.574 -1.167 RESID 36 (N): CB 38.105 38.105 39.565 -1.460 RESID 36 (N): H 8.719 8.719 8.300 0.419 RESID 37 (N): N 115.657 115.657 115.286 0.371 RESID 37 (N): CA 54.865 54.865 52.977 1.888 RESID 37 (N): CB 44.312 44.312 41.869 2.443 RESID 37 (N): H 8.432 8.432 8.448 -0.016 RESID 38 (T): N 122.444 122.444 113.674 8.770 RESID 38 (T): CA 61.288 61.288 61.644 -0.356 RESID 38 (T): CB 69.142 69.142 69.548 -0.406 RESID 38 (T): H 8.095 8.095 8.448 -0.353 RESID 40 (L): N 120.457 120.457 121.509 -1.052 RESID 40 (L): CA 54.327 54.327 54.007 0.320 RESID 40 (L): CB 41.218 41.218 42.125 -0.907 RESID 40 (L): H 6.902 6.902 8.430 -1.528 RESID 41 (G): N 111.223 111.223 110.623 0.600 RESID 41 (G): C 171.034 171.034 172.586 -1.552 RESID 41 (G): CA 42.843 42.843 43.427 -0.584 RESID 41 (G): H 8.978 8.978 8.392 0.586 RESID 42 (L): N 122.123 122.123 117.034 5.089 RESID 42 (L): C 175.350 175.350 173.948 1.402 RESID 42 (L): CA 52.155 52.155 55.221 -3.066 RESID 42 (L): CB 45.377 45.377 47.211 -1.834 RESID 42 (L): H 8.679 8.679 8.736 -0.057 RESID 43 (T): N 109.917 109.917 115.789 -5.872 RESID 43 (T): C 173.516 173.516 172.894 0.622 RESID 43 (T): CA 58.057 58.057 59.236 -1.179 RESID 43 (T): CB 70.029 70.029 70.787 -0.758 RESID 43 (T): H 8.792 8.792 8.718 0.074 RESID 44 (F): N 118.699 118.699 127.436 -8.737 RESID 44 (F): C 173.917 173.917 175.162 -1.245 RESID 44 (F): CA 55.480 55.480 55.614 -0.133 RESID 44 (F): CB 40.765 40.765 41.562 -0.797 RESID 44 (F): H 8.566 8.566 8.483 0.083 RESID 45 (T): N 118.229 118.229 118.763 -0.534 RESID 45 (T): C 170.886 170.886 172.913 -2.027 RESID 45 (T): CA 60.097 60.097 60.884 -0.787 RESID 45 (T): CB 68.433 68.433 70.650 -2.217 RESID 45 (T): H 7.903 7.903 9.222 -1.319 RESID 46 (Y): N 124.450 124.450 127.931 -3.481 RESID 46 (Y): C 174.254 174.254 173.975 0.279 RESID 46 (Y): CA 54.150 54.150 56.237 -2.087 RESID 46 (Y): CB 42.273 42.273 40.884 1.389 RESID 46 (Y): H 8.941 8.941 8.646 0.295 RESID 47 (M): N 123.598 123.598 128.481 -4.883 RESID 47 (M): C 175.082 175.082 175.246 -0.164 RESID 47 (M): CA 50.425 50.425 53.275 -2.850 RESID 47 (M): CB 26.222 26.222 30.102 -3.880 RESID 47 (M): H 7.798 7.798 7.675 0.123 RESID 48 (A): N 129.975 129.975 130.834 -0.859 RESID 48 (A): C 178.568 178.568 177.885 0.683 RESID 48 (A): CA 53.305 53.305 54.930 -1.625 RESID 48 (A): CB 17.712 17.712 18.990 -1.278 RESID 48 (A): H 8.717 8.717 8.594 0.123 RESID 49 (T): N 106.011 106.011 110.188 -4.177 RESID 49 (T): C 171.950 171.950 172.677 -0.727 RESID 49 (T): CA 57.786 57.786 62.913 -5.128 RESID 49 (T): CB 70.535 70.535 68.020 2.515 RESID 49 (T): H 8.072 8.072 8.167 -0.095 RESID 50 (D): N 114.062 114.062 123.041 -8.979 RESID 50 (D): C 175.318 175.318 175.117 0.201 RESID 50 (D): CA 54.776 54.776 54.808 -0.032 RESID 50 (D): CB 39.790 39.790 40.774 -0.984 RESID 50 (D): H 8.390 8.390 8.237 0.153 RESID 51 (N): N 111.850 111.850 113.523 -1.673 RESID 51 (N): C 171.684 171.684 173.435 -1.751 RESID 51 (N): CA 54.416 54.416 54.239 0.177 RESID 51 (N): CB 40.233 40.233 38.007 2.226 RESID 51 (N): H 7.887 7.887 8.486 -0.599 RESID 52 (I): N 118.929 118.929 111.865 7.064 RESID 52 (I): C 175.495 175.495 174.868 0.627 RESID 52 (I): CA 59.648 59.648 59.130 0.517 RESID 52 (I): CB 37.484 37.484 40.627 -3.143 RESID 52 (I): H 7.707 7.707 7.449 0.258 RESID 53 (G): N 114.998 114.998 112.180 2.818 RESID 53 (G): C 171.536 171.536 171.758 -0.222 RESID 53 (G): CA 42.932 42.932 43.410 -0.478 RESID 53 (G): H 8.678 8.678 8.834 -0.156 RESID 54 (V): N 118.327 118.327 120.546 -2.219 RESID 54 (V): C 173.309 173.309 174.178 -0.869 RESID 54 (V): CA 59.648 59.648 61.257 -1.609 RESID 54 (V): CB 32.873 32.873 34.180 -1.307 RESID 54 (V): H 8.734 8.734 8.487 0.247 RESID 55 (E): N 126.907 126.907 130.505 -3.598 RESID 55 (E): C 173.575 173.575 174.747 -1.172 RESID 55 (E): CA 53.269 53.269 54.674 -1.405 RESID 55 (E): CB 34.727 34.727 32.197 2.530 RESID 55 (E): H 9.084 9.084 8.746 0.338 RESID 56 (L): N 126.739 126.739 127.906 -1.167 RESID 56 (L): C 174.786 174.786 174.837 -0.051 RESID 56 (L): CA 51.933 51.933 54.395 -2.462 RESID 56 (L): CB 45.022 45.022 43.987 1.035 RESID 56 (L): H 9.168 9.168 9.140 0.028 RESID 57 (L): N 127.189 127.189 128.506 -1.317 RESID 57 (L): C 174.579 174.579 175.071 -0.492 RESID 57 (L): CA 53.091 53.091 54.235 -1.144 RESID 57 (L): CB 43.160 43.160 42.178 0.981 RESID 57 (L): H 9.174 9.174 8.789 0.385 RESID 58 (A): N 125.061 125.061 125.651 -0.590 RESID 58 (A): C 172.925 172.925 175.116 -2.191 RESID 58 (A): CA 48.924 48.924 50.469 -1.545 RESID 58 (A): CB 21.079 21.079 22.899 -1.820 RESID 58 (A): H 9.435 9.435 8.281 1.154 RESID 59 (A): N 116.911 116.911 120.182 -3.271 RESID 59 (A): C 176.248 176.248 176.791 -0.543 RESID 59 (A): CA 50.071 50.071 51.740 -1.669 RESID 59 (A): CB 19.659 19.659 21.479 -1.820 RESID 59 (A): H 6.833 6.833 7.945 -1.112 RESID 60 (T): N 105.771 105.771 113.272 -7.501 RESID 60 (T): C 170.975 170.975 173.626 -2.651 RESID 60 (T): CA 59.515 59.515 63.844 -4.329 RESID 60 (T): CB 63.487 63.487 67.118 -3.631 RESID 60 (T): H 7.718 7.718 8.550 -0.832 RESID 62 (F): N 122.473 122.473 120.708 1.765 RESID 62 (F): C 174.934 174.934 173.814 1.120 RESID 62 (F): CA 56.721 56.721 55.528 1.193 RESID 62 (F): CB 39.613 39.613 41.076 -1.463 RESID 62 (F): H 8.251 8.251 8.194 0.057 RESID 63 (R): N 118.016 118.016 124.419 -6.403 RESID 63 (R): C 174.423 174.423 173.704 0.719 RESID 63 (R): CA 52.648 52.648 55.020 -2.372 RESID 63 (R): CB 31.898 31.898 34.731 -2.833 RESID 63 (R): H 7.378 7.378 8.385 -1.007 RESID 64 (H): N 120.040 120.040 115.234 4.806 RESID 64 (H): CA 52.953 52.953 55.116 -2.163 RESID 64 (H): H 8.588 8.588 8.409 0.179 RESID 66 (I): N 122.668 122.668 117.580 5.088 RESID 66 (I): C 175.141 175.141 175.168 -0.027 RESID 66 (I): CA 57.963 57.963 59.333 -1.369 RESID 66 (I): CB 38.637 38.637 43.201 -4.564 RESID 66 (I): H 8.726 8.726 8.301 0.425 RESID 67 (G): N 114.948 114.948 108.575 6.373 RESID 67 (G): C 172.570 172.570 172.707 -0.137 RESID 67 (G): CA 44.129 44.129 43.930 0.199 RESID 67 (G): H 8.780 8.780 8.405 0.375 RESID 68 (T): N 106.079 106.079 114.120 -8.041 RESID 68 (T): C 175.574 175.574 173.861 1.713 RESID 68 (T): CA 58.672 58.672 60.368 -1.696 RESID 68 (T): CB 71.270 71.270 71.660 -0.390 RESID 68 (T): H 7.431 7.431 8.269 -0.838 RESID 69 (R): N 122.303 122.303 120.634 1.669 RESID 69 (R): C 178.298 178.298 176.895 1.403 RESID 69 (R): CA 58.229 58.229 57.327 0.902 RESID 69 (R): CB 28.173 28.173 30.538 -2.365 RESID 69 (R): H 8.783 8.783 8.570 0.213 RESID 70 (A): N 117.681 117.681 122.459 -4.778 RESID 70 (A): C 179.281 179.281 178.070 1.211 RESID 70 (A): CA 53.269 53.269 54.791 -1.522 RESID 70 (A): CB 17.975 17.975 18.752 -0.777 RESID 70 (A): H 8.262 8.262 8.720 -0.458 RESID 71 (T): N 105.486 105.486 111.408 -5.922 RESID 71 (T): C 176.136 176.136 175.216 0.920 RESID 71 (T): CA 60.895 60.895 63.425 -2.530 RESID 71 (T): CB 70.383 70.383 69.134 1.249 RESID 71 (T): H 7.473 7.473 7.722 -0.249 RESID 72 (G): N 111.099 111.099 110.312 0.787 RESID 72 (G): C 175.052 175.052 174.011 1.041 RESID 72 (G): CA 44.046 44.046 45.033 -0.987 RESID 72 (G): H 8.194 8.194 7.504 0.690 RESID 73 (D): N 121.919 121.919 124.037 -2.118 RESID 73 (D): C 177.889 177.889 176.905 0.984 RESID 73 (D): CA 55.042 55.042 56.645 -1.603 RESID 73 (D): CB 39.524 39.524 41.285 -1.760 RESID 73 (D): H 8.668 8.668 8.188 0.480 RESID 74 (I): N 117.113 117.113 116.696 0.417 RESID 74 (I): C 175.013 175.013 174.522 0.491 RESID 74 (I): CA 59.914 59.914 58.611 1.302 RESID 74 (I): CB 41.297 41.297 39.153 2.144 RESID 74 (I): H 9.327 9.327 7.577 1.750 RESID 75 (A): N 121.329 121.329 120.924 0.405 RESID 75 (A): CA 50.425 50.425 50.823 -0.398 RESID 75 (A): CB 21.523 21.523 21.430 0.093 RESID 75 (A): H 8.086 8.086 7.896 0.190 RESID 76 (T): N 116.168 116.168 115.497 0.671 RESID 76 (T): C 173.043 173.043 174.104 -1.061 RESID 76 (T): CA 60.540 60.540 64.047 -3.507 RESID 76 (T): CB 69.674 69.674 68.974 0.700 RESID 76 (T): H 8.539 8.539 8.348 0.191 RESID 77 (V): N 117.996 117.996 125.878 -7.882 RESID 77 (V): C 174.964 174.964 175.480 -0.516 RESID 77 (V): CA 57.348 57.348 59.926 -2.578 RESID 77 (V): CB 34.026 34.026 33.971 0.055 RESID 77 (V): H 8.578 8.578 8.271 0.307 RESID 78 (H): N 116.541 116.541 118.064 -1.523 RESID 78 (H): C 173.634 173.634 174.582 -0.948 RESID 78 (H): CA 52.825 52.825 56.865 -4.040 RESID 78 (H): CB 29.947 29.947 30.838 -0.891 RESID 78 (H): H 7.822 7.822 8.276 -0.454 RESID 79 (H): N 113.176 113.176 116.003 -2.827 RESID 79 (H): C 173.841 173.841 172.959 0.882 RESID 79 (H): CA 54.416 54.416 55.592 -1.176 RESID 79 (H): CB 34.026 34.026 32.818 1.208 RESID 79 (H): H 7.912 7.912 8.286 -0.374 RESID 80 (L): N 118.153 118.153 125.834 -7.681 RESID 80 (L): C 177.821 177.821 173.759 4.062 RESID 80 (L): CA 50.159 50.159 52.434 -2.275 RESID 80 (L): CB 46.263 46.263 45.033 1.230 RESID 80 (L): H 8.205 8.205 8.506 -0.301 RESID 83 (T): N 115.326 115.326 119.407 -4.081 RESID 83 (T): C 171.362 171.362 172.700 -1.338 RESID 83 (T): CA 60.540 60.540 60.155 0.385 RESID 83 (T): CB 72.068 72.068 71.940 0.128 RESID 83 (T): H 7.688 7.688 8.375 -0.687 RESID 84 (L): N 129.848 129.848 124.196 5.652 RESID 84 (L): C 174.373 174.373 174.775 -0.402 RESID 84 (L): CA 52.421 52.421 54.173 -1.752 RESID 84 (L): CB 44.756 44.756 44.602 0.154 RESID 84 (L): H 9.013 9.013 8.829 0.184 RESID 85 (M): N 121.374 121.374 119.002 2.372 RESID 85 (M): C 175.407 175.407 174.331 1.076 RESID 85 (M): CA 52.421 52.421 53.712 -1.292 RESID 85 (M): CB 34.558 34.558 36.897 -2.339 RESID 85 (M): H 9.823 9.823 9.053 0.770 RESID 86 (A): N 123.689 123.689 122.152 1.537 RESID 86 (A): C 176.205 176.205 175.657 0.548 RESID 86 (A): CA 49.805 49.805 50.765 -0.960 RESID 86 (A): CB 18.951 18.951 21.802 -2.851 RESID 86 (A): H 9.080 9.080 9.051 0.029 RESID 87 (Q): N 116.548 116.548 120.114 -3.566 RESID 87 (Q): C 175.495 175.495 174.077 1.418 RESID 87 (Q): CA 53.358 53.358 54.184 -0.826 RESID 87 (Q): CB 34.292 34.292 33.228 1.064 RESID 87 (Q): H 9.061 9.061 9.010 0.051 RESID 88 (W): N 119.609 119.609 122.796 -3.187 RESID 88 (W): C 174.727 174.727 174.058 0.669 RESID 88 (W): CA 54.954 54.954 55.822 -0.868 RESID 88 (W): CB 30.479 30.479 31.509 -1.030 RESID 88 (W): H 8.893 8.893 8.761 0.132 RESID 89 (Y): N 124.849 124.849 117.198 7.651 RESID 89 (Y): C 176.382 176.382 175.285 1.097 RESID 89 (Y): CA 55.042 55.042 56.883 -1.841 RESID 89 (Y): H 8.815 8.815 8.831 -0.016 RESID 90 (F): N 122.137 122.137 125.852 -3.715 RESID 90 (F): C 176.304 176.304 175.990 0.314 RESID 90 (F): CA 57.821 57.821 59.060 -1.239 RESID 90 (F): CB 38.460 38.460 39.605 -1.145 RESID 90 (F): H 9.171 9.171 8.586 0.585 RESID 91 (G): N 108.961 108.961 107.116 1.845 RESID 91 (G): C 172.748 172.748 173.285 -0.537 RESID 91 (G): CA 44.331 44.331 44.945 -0.614 RESID 91 (G): H 9.342 9.342 8.087 1.255 RESID 92 (D): N 119.869 119.869 122.833 -2.964 RESID 92 (D): C 175.968 175.968 176.144 -0.176 RESID 92 (D): CA 51.622 51.622 54.108 -2.486 RESID 92 (D): CB 41.563 41.563 41.807 -0.244 RESID 92 (D): H 8.612 8.612 8.351 0.261 RESID 93 (A): N 117.665 117.665 121.690 -4.025 RESID 93 (A): C 178.748 178.748 176.536 2.212 RESID 93 (A): CA 53.180 53.180 52.755 0.425 RESID 93 (A): CB 16.911 16.911 17.869 -0.958 RESID 93 (A): H 8.673 8.673 8.410 0.263 RESID 94 (S): N 115.062 115.062 114.971 0.091 RESID 94 (S): C 175.348 175.348 174.378 0.970 RESID 94 (S): CA 58.185 58.185 58.207 -0.022 RESID 94 (S): CB 62.757 62.757 63.536 -0.779 RESID 94 (S): H 8.902 8.902 8.177 0.725 RESID 95 (S): N 120.754 120.754 115.834 4.920 RESID 95 (S): CA 58.451 58.451 58.538 -0.087 RESID 95 (S): CB 62.580 62.580 63.331 -0.751 RESID 95 (S): H 7.922 7.922 7.698 0.224 RESID 96 (K): N 120.924 120.924 117.707 3.217 RESID 96 (K): CA 54.599 54.599 58.825 -4.226 RESID 96 (K): CB 31.366 31.366 32.629 -1.263 RESID 96 (K): H 8.555 8.555 8.719 -0.164 RESID 97 (F): N 117.773 117.773 116.844 0.929 RESID 97 (F): CA 54.688 54.688 56.552 -1.864 RESID 97 (F): CB 40.322 40.322 40.834 -0.513 RESID 97 (F): H 7.596 7.596 7.752 -0.156 RESID 98 (R): N 120.982 120.982 120.678 0.304 RESID 98 (R): C 173.047 173.047 173.340 -0.293 RESID 98 (R): CA 52.471 52.471 52.739 -0.268 RESID 98 (R): CB 31.632 31.632 31.141 0.491 RESID 98 (R): H 8.823 8.823 8.939 -0.116 RESID 100 (Y): N 117.775 117.775 112.252 5.523 RESID 100 (Y): C 173.047 173.047 173.118 -0.071 RESID 100 (Y): CA 54.954 54.954 56.734 -1.780 RESID 100 (Y): CB 39.524 39.524 39.180 0.344 RESID 100 (Y): H 8.885 8.885 7.962 0.923 RESID 101 (V): N 111.744 111.744 123.782 -12.038 RESID 101 (V): C 173.457 173.457 175.315 -1.858 RESID 101 (V): CA 57.105 57.105 62.043 -4.938 RESID 101 (V): CB 34.381 34.381 31.634 2.747 RESID 101 (V): H 8.365 8.365 8.329 0.036 RESID 102 (G): N 108.300 108.300 111.681 -3.381 RESID 102 (G): C 171.241 171.241 171.487 -0.246 RESID 102 (G): CA 44.972 44.972 43.791 1.181 RESID 102 (G): H 8.271 8.271 8.692 -0.421 RESID 103 (A): N 120.836 120.836 121.748 -0.912 RESID 103 (A): C 175.614 175.614 175.235 0.379 RESID 103 (A): CA 49.833 49.833 52.078 -2.245 RESID 103 (A): CB 21.718 21.718 21.738 -0.019 RESID 103 (A): H 9.048 9.048 8.558 0.490 RESID 104 (G): N 107.477 107.477 107.250 0.227 RESID 104 (G): C 171.832 171.832 172.510 -0.678 RESID 104 (G): CA 46.479 46.479 45.975 0.504 RESID 104 (G): H 8.661 8.661 8.147 0.514 RESID 105 (I): N 118.575 118.575 118.227 0.348 RESID 105 (I): C 172.275 172.275 173.210 -0.935 RESID 105 (I): CA 57.348 57.348 59.109 -1.761 RESID 105 (I): CB 41.652 41.652 39.050 2.602 RESID 105 (I): H 9.020 9.020 8.326 0.694 RESID 106 (N): N 123.879 123.879 125.153 -1.274 RESID 106 (N): C 171.418 171.418 173.269 -1.851 RESID 106 (N): CA 51.584 51.584 51.813 -0.229 RESID 106 (N): CB 40.854 40.854 40.701 0.153 RESID 106 (N): H 9.659 9.659 8.177 1.482 RESID 107 (Y): N 125.744 125.744 125.724 0.020 RESID 107 (Y): C 173.073 173.073 176.108 -3.035 RESID 107 (Y): CA 54.504 54.504 55.445 -0.941 RESID 107 (Y): CB 40.854 40.854 41.362 -0.508 RESID 107 (Y): H 8.273 8.273 7.963 0.310 RESID 108 (T): N 119.337 119.337 119.734 -0.397 RESID 108 (T): C 172.457 172.457 174.017 -1.560 RESID 108 (T): CA 60.452 60.452 61.143 -0.691 RESID 108 (T): CB 69.319 69.319 71.173 -1.854 RESID 108 (T): H 8.446 8.446 9.144 -0.698 RESID 109 (T): N 118.655 118.655 117.968 0.687 RESID 109 (T): C 171.625 171.625 173.454 -1.829 RESID 109 (T): CA 56.810 56.810 60.104 -3.294 RESID 109 (T): H 7.548 7.548 8.447 -0.899 RESID 112 (D): N 116.796 116.796 118.534 -1.738 RESID 112 (D): C 175.490 175.490 177.798 -2.308 RESID 112 (D): CA 53.884 53.884 54.947 -1.063 RESID 112 (D): CB 37.662 37.662 40.991 -3.329 RESID 112 (D): H 8.995 8.995 8.458 0.537 RESID 113 (N): N 117.801 117.801 119.108 -1.307 RESID 113 (N): C 175.702 175.702 175.990 -0.288 RESID 113 (N): CA 50.736 50.736 54.515 -3.779 RESID 113 (N): CB 39.348 39.348 40.275 -0.927 RESID 113 (N): H 8.410 8.410 8.761 -0.351 RESID 114 (G): N 107.744 107.744 105.439 2.305 RESID 114 (G): C 171.979 171.979 172.398 -0.419 RESID 114 (G): CA 44.794 44.794 44.451 0.343 RESID 114 (G): H 8.557 8.557 7.333 1.224 RESID 115 (F): N 119.554 119.554 116.827 2.727 RESID 115 (F): C 176.192 176.192 174.237 1.955 RESID 115 (F): CA 57.490 57.490 59.132 -1.642 RESID 115 (F): CB 39.081 39.081 38.776 0.305 RESID 115 (F): H 8.607 8.607 8.428 0.179 RESID 116 (N): N 120.356 120.356 117.646 2.710 RESID 116 (N): C 175.407 175.407 175.302 0.105 RESID 116 (N): CA 50.071 50.071 52.730 -2.659 RESID 116 (N): CB 37.041 37.041 41.075 -4.034 RESID 116 (N): H 8.240 8.240 8.619 -0.379 RESID 117 (D): N 117.610 117.610 120.788 -3.178 RESID 117 (D): C 178.298 178.298 177.480 0.818 RESID 117 (D): CA 57.348 57.348 58.035 -0.687 RESID 117 (D): CB 38.548 38.548 40.836 -2.288 RESID 117 (D): H 8.460 8.460 8.792 -0.332 RESID 118 (H): N 118.493 118.493 119.282 -0.789 RESID 118 (H): C 177.821 177.821 177.136 0.685 RESID 118 (H): CA 56.766 56.766 58.950 -2.184 RESID 118 (H): CB 26.727 26.727 29.907 -3.180 RESID 118 (H): H 8.185 8.185 8.486 -0.301 RESID 119 (G): N 107.937 107.937 107.955 -0.018 RESID 119 (G): C 175.082 175.082 176.387 -1.305 RESID 119 (G): CA 46.612 46.612 46.999 -0.387 RESID 119 (G): H 8.788 8.788 8.852 -0.064 RESID 120 (K): N 122.898 122.898 122.103 0.795 RESID 120 (K): C 181.612 181.612 179.482 2.130 RESID 120 (K): CA 58.717 58.717 59.023 -0.306 RESID 120 (K): CB 30.656 30.656 32.098 -1.442 RESID 120 (K): H 8.890 8.890 8.495 0.395 RESID 121 (E): N 120.995 120.995 119.245 1.750 RESID 121 (E): C 177.327 177.327 177.303 0.024 RESID 121 (E): CA 57.653 57.653 58.318 -0.665 RESID 121 (E): CB 27.730 27.730 29.209 -1.479 RESID 121 (E): H 8.234 8.234 7.794 0.440 RESID 122 (A): N 119.811 119.811 118.313 1.498 RESID 122 (A): C 176.500 176.500 177.337 -0.837 RESID 122 (A): CA 51.042 51.042 51.025 0.017 RESID 122 (A): CB 16.710 16.710 18.807 -2.097 RESID 122 (A): H 7.259 7.259 7.250 0.009 RESID 123 (G): N 103.863 103.863 107.852 -3.989 RESID 123 (G): C 175.082 175.082 174.032 1.050 RESID 123 (G): CA 44.264 44.264 46.112 -1.848 RESID 123 (G): H 7.745 7.745 7.673 0.072 RESID 124 (L): N 123.722 123.722 119.351 4.371 RESID 124 (L): C 176.293 176.293 175.447 0.846 RESID 124 (L): CA 53.269 53.269 53.720 -0.451 RESID 124 (L): CB 38.016 38.016 45.713 -7.697 RESID 124 (L): H 7.461 7.461 8.008 -0.547 RESID 125 (S): N 114.112 114.112 116.493 -2.381 RESID 125 (S): C 173.250 173.250 173.873 -0.623 RESID 125 (S): CA 57.259 57.259 56.889 0.370 RESID 125 (S): CB 65.684 65.684 64.072 1.612 RESID 125 (S): H 8.809 8.809 8.679 0.130 RESID 126 (D): N 117.817 117.817 125.780 -7.963 RESID 126 (D): C 174.107 174.107 176.166 -2.059 RESID 126 (D): CA 54.593 54.593 57.847 -3.254 RESID 126 (D): CB 38.726 38.726 41.319 -2.594 RESID 126 (D): H 9.035 9.035 8.959 0.076 RESID 127 (L): N 120.160 120.160 114.786 5.374 RESID 127 (L): C 176.726 176.726 174.151 2.575 RESID 127 (L): CA 54.371 54.371 55.002 -0.631 RESID 127 (L): CB 40.322 40.322 46.141 -5.819 RESID 127 (L): H 8.109 8.109 7.705 0.404 RESID 128 (S): N 120.909 120.909 115.674 5.235 RESID 128 (S): C 172.038 172.038 172.721 -0.683 RESID 128 (S): CA 57.120 57.120 57.019 0.101 RESID 128 (S): CB 64.353 64.353 66.661 -2.308 RESID 128 (S): H 9.499 9.499 8.923 0.576 RESID 129 (L): N 122.260 122.260 124.145 -1.885 RESID 129 (L): C 176.411 176.411 175.556 0.855 RESID 129 (L): CA 53.839 53.839 55.105 -1.266 RESID 129 (L): CB 42.539 42.539 46.809 -4.270 RESID 129 (L): H 8.182 8.182 8.104 0.078 RESID 130 (K): N 122.490 122.490 124.345 -1.855 RESID 130 (K): C 176.754 176.754 175.827 0.927 RESID 130 (K): CA 55.042 55.042 57.284 -2.242 RESID 130 (K): CB 32.518 32.518 33.347 -0.829 RESID 130 (K): H 7.536 7.536 8.335 -0.799 RESID 131 (D): N 123.217 123.217 117.912 5.305 RESID 131 (D): C 175.998 175.998 174.799 1.199 RESID 131 (D): CA 54.460 54.460 53.984 0.476 RESID 131 (D): CB 40.233 40.233 40.557 -0.324 RESID 131 (D): H 8.782 8.782 8.132 0.650 RESID 132 (S): N 115.445 115.445 112.911 2.534 RESID 132 (S): C 171.920 171.920 172.575 -0.655 RESID 132 (S): CA 55.790 55.790 56.932 -1.142 RESID 132 (S): CB 64.087 64.087 65.432 -1.345 RESID 132 (S): H 9.016 9.016 7.594 1.422 RESID 133 (W): N 124.389 124.389 125.115 -0.726 RESID 133 (W): C 178.243 178.243 174.840 3.403 RESID 133 (W): CA 55.309 55.309 55.879 -0.570 RESID 133 (W): CB 31.401 31.401 32.365 -0.964 RESID 133 (W): H 7.896 7.896 8.936 -1.040 RESID 134 (G): N 107.658 107.658 107.893 -0.235 RESID 134 (G): C 171.123 171.123 171.661 -0.538 RESID 134 (G): CA 44.750 44.750 44.681 0.069 RESID 134 (G): H 8.896 8.896 9.025 -0.129 RESID 135 (A): N 122.244 122.244 120.777 1.467 RESID 135 (A): C 174.875 174.875 175.288 -0.413 RESID 135 (A): CA 51.141 51.141 50.698 0.443 RESID 135 (A): CB 19.306 19.306 22.625 -3.319 RESID 135 (A): H 8.946 8.946 8.207 0.739 RESID 136 (A): N 118.579 118.579 121.996 -3.417 RESID 136 (A): C 175.434 175.434 175.982 -0.548 RESID 136 (A): CA 49.494 49.494 51.160 -1.666 RESID 136 (A): CB 23.207 23.207 20.446 2.761 RESID 136 (A): H 8.111 8.111 8.090 0.021 RESID 137 (G): N 105.005 105.005 109.577 -4.572 RESID 137 (G): C 171.300 171.300 172.649 -1.349 RESID 137 (G): CA 43.182 43.182 45.345 -2.163 RESID 137 (G): H 8.933 8.933 8.140 0.793 RESID 138 (Q): N 115.695 115.695 119.638 -3.943 RESID 138 (Q): CA 53.263 53.263 55.012 -1.749 RESID 138 (Q): H 8.559 8.559 8.207 0.352 RESID 140 (G): N 110.307 110.307 116.126 -5.819 RESID 140 (G): C 171.329 171.329 172.363 -1.034 RESID 140 (G): CA 44.617 44.617 43.661 0.956 RESID 140 (G): H 7.936 7.936 8.179 -0.243 RESID 141 (V): N 112.233 112.233 114.184 -1.951 RESID 141 (V): C 171.979 171.979 174.146 -2.167 RESID 141 (V): CA 59.914 59.914 59.008 0.906 RESID 141 (V): CB 33.937 33.937 33.658 0.279 RESID 141 (V): H 8.646 8.646 8.351 0.295 RESID 142 (D): N 122.520 122.520 126.545 -4.025 RESID 142 (D): C 175.259 175.259 174.520 0.739 RESID 142 (D): CA 51.711 51.711 53.370 -1.659 RESID 142 (D): CB 43.780 43.780 45.410 -1.630 RESID 142 (D): H 7.402 7.402 8.572 -1.170 RESID 143 (Y): N 122.331 122.331 124.082 -1.751 RESID 143 (Y): C 173.870 173.870 174.452 -0.582 RESID 143 (Y): CA 54.948 54.948 56.987 -2.039 RESID 143 (Y): CB 40.765 40.765 40.510 0.255 RESID 143 (Y): H 9.396 9.396 8.939 0.457 RESID 144 (L): N 130.341 130.341 129.766 0.575 RESID 144 (L): C 174.786 174.786 176.389 -1.603 RESID 144 (L): CA 55.524 55.524 54.951 0.573 RESID 144 (L): CB 40.677 40.677 41.601 -0.924 RESID 144 (L): H 8.313 8.313 8.913 -0.600 RESID 145 (I): N 124.602 124.602 126.039 -1.437 RESID 145 (I): C 177.593 177.593 177.079 0.514 RESID 145 (I): CA 60.097 60.097 63.994 -3.897 RESID 145 (I): CB 36.864 36.864 38.229 -1.365 RESID 145 (I): H 8.809 8.809 8.285 0.524 RESID 146 (N): N 118.348 118.348 116.966 1.382 RESID 146 (N): CA 51.318 51.318 52.498 -1.180 RESID 146 (N): CB 36.952 36.952 41.086 -4.134 RESID 146 (N): H 8.362 8.362 8.468 -0.106 RESID 147 (R): N 113.940 113.940 118.662 -4.722 RESID 147 (R): C 176.470 176.470 175.439 1.031 RESID 147 (R): CA 58.584 58.584 56.948 1.636 RESID 147 (R): CB 28.705 28.705 30.627 -1.922 RESID 147 (R): H 8.072 8.072 8.469 -0.397 RESID 148 (D): N 112.938 112.938 116.055 -3.117 RESID 148 (D): C 174.373 174.373 173.876 0.497 RESID 148 (D): CA 54.327 54.327 53.876 0.451 RESID 148 (D): CB 42.628 42.628 41.101 1.527 RESID 148 (D): H 7.668 7.668 7.834 -0.166 RESID 149 (W): N 116.148 116.148 115.993 0.155 RESID 149 (W): C 175.574 175.574 173.738 1.836 RESID 149 (W): CA 55.486 55.486 55.142 0.344 RESID 149 (W): CB 31.720 31.720 29.928 1.792 RESID 149 (W): H 7.788 7.788 7.291 0.497 RESID 150 (L): N 118.106 118.106 116.280 1.826 RESID 150 (L): C 175.141 175.141 175.178 -0.037 RESID 150 (L): CA 52.155 52.155 53.545 -1.390 RESID 150 (L): CB 44.401 44.401 45.193 -0.792 RESID 150 (L): H 9.306 9.306 8.829 0.477 RESID 151 (V): N 115.211 115.211 116.734 -1.523 RESID 151 (V): C 173.524 173.524 174.739 -1.215 RESID 151 (V): CA 59.299 59.299 60.663 -1.364 RESID 151 (V): CB 33.849 33.849 35.112 -1.263 RESID 151 (V): H 9.293 9.293 8.427 0.866 RESID 152 (N): N 124.526 124.526 120.155 4.371 RESID 152 (N): CA 51.755 51.755 53.027 -1.272 RESID 152 (N): CB 42.628 42.628 42.310 0.317 RESID 152 (N): H 8.893 8.893 9.142 -0.249 RESID 153 (M): N 118.533 118.533 123.369 -4.836 RESID 153 (M): C 173.987 173.987 174.058 -0.071 RESID 153 (M): CA 54.017 54.017 55.434 -1.417 RESID 153 (M): CB 36.243 36.243 37.593 -1.350 RESID 153 (M): H 8.003 8.003 9.402 -1.399 RESID 154 (S): N 113.225 113.225 117.745 -4.520 RESID 154 (S): C 172.120 172.120 172.287 -0.167 RESID 154 (S): CA 56.550 56.550 57.157 -0.607 RESID 154 (S): CB 64.619 64.619 66.234 -1.615 RESID 154 (S): H 9.191 9.191 8.836 0.355 RESID 155 (V): N 119.543 119.543 116.751 2.792 RESID 155 (V): C 173.973 173.973 174.849 -0.876 RESID 155 (V): CA 59.382 59.382 60.211 -0.829 RESID 155 (V): H 9.190 9.190 8.328 0.862 RESID 156 (W): N 124.596 124.596 120.637 3.959 RESID 156 (W): C 175.237 175.237 175.948 -0.711 RESID 156 (W): CA 53.263 53.263 56.345 -3.082 RESID 156 (W): CB 33.228 33.228 32.326 0.902 RESID 156 (W): H 9.883 9.883 8.552 1.331 RESID 160 (I): N 123.211 123.211 116.499 6.712 RESID 160 (I): C 173.545 173.545 174.302 -0.757 RESID 160 (I): CA 60.269 60.269 60.178 0.090 RESID 160 (I): H 7.948 7.948 7.860 0.088 RESID 161 (D): N 128.357 128.357 126.598 1.759 RESID 161 (D): CA 52.421 52.421 54.065 -1.644 RESID 161 (D): CB 41.830 41.830 41.403 0.427 RESID 161 (D): H 8.302 8.302 8.552 -0.250 RESID 162 (T): N 117.472 117.472 119.072 -1.600 RESID 162 (T): CA 57.259 57.259 61.057 -3.798 RESID 162 (T): CB 68.167 68.167 72.197 -4.030 RESID 162 (T): H 8.788 8.788 8.128 0.660 RESID 163 (T): N 120.189 120.189 119.494 0.695 RESID 163 (T): CA 60.629 60.629 62.646 -2.017 RESID 163 (T): CB 68.278 68.278 69.488 -1.210 RESID 163 (T): H 8.429 8.429 8.666 -0.237 RESID 164 (A): N 127.991 127.991 127.793 0.198 RESID 164 (A): C 174.993 174.993 175.476 -0.483 RESID 164 (A): CA 49.190 49.190 50.559 -1.369 RESID 164 (A): CB 18.951 18.951 22.415 -3.464 RESID 164 (A): H 9.428 9.428 8.830 0.598 RESID 165 (N): N 122.214 122.214 122.045 0.169 RESID 165 (N): C 173.047 173.047 173.048 -0.001 RESID 165 (N): CA 51.141 51.141 52.593 -1.452 RESID 165 (N): CB 40.056 40.056 42.945 -2.889 RESID 165 (N): H 9.216 9.216 8.784 0.432 RESID 166 (Y): N 116.330 116.330 113.142 3.188 RESID 166 (Y): C 172.260 172.260 173.581 -1.321 RESID 166 (Y): CA 55.397 55.397 57.228 -1.831 RESID 166 (Y): CB 37.662 37.662 39.748 -2.086 RESID 166 (Y): H 7.816 7.816 7.974 -0.158 RESID 167 (K): N 117.734 117.734 125.364 -7.630 RESID 167 (K): C 174.760 174.760 174.635 0.125 RESID 167 (K): CA 53.751 53.751 55.440 -1.689 RESID 167 (K): CB 34.381 34.381 33.703 0.679 RESID 167 (K): H 9.100 9.100 8.792 0.308 RESID 168 (L): N 121.623 121.623 128.284 -6.661 RESID 168 (L): C 177.877 177.877 176.507 1.370 RESID 168 (L): CA 52.509 52.509 54.295 -1.786 RESID 168 (L): CB 42.894 42.894 42.505 0.389 RESID 168 (L): H 8.372 8.372 8.239 0.133 RESID 169 (G): N 119.264 119.264 112.627 6.637 RESID 169 (G): C 175.602 175.602 174.589 1.013 RESID 169 (G): CA 46.257 46.257 45.184 1.073 RESID 169 (G): H 9.603 9.603 8.683 0.920 RESID 170 (G): N 104.659 104.659 105.465 -0.806 RESID 170 (G): C 172.570 172.570 173.314 -0.744 RESID 170 (G): CA 44.040 44.040 45.092 -1.052 RESID 170 (G): H 8.381 8.381 8.177 0.204 RESID 171 (A): N 123.570 123.570 123.016 0.554 RESID 171 (A): C 177.569 177.569 176.633 0.936 RESID 171 (A): CA 49.893 49.893 50.426 -0.533 RESID 171 (A): CB 18.330 18.330 20.062 -1.732 RESID 171 (A): H 7.650 7.650 7.750 -0.100 RESID 172 (Q): N 124.057 124.057 121.491 2.566 RESID 172 (Q): C 174.869 174.869 174.933 -0.064 RESID 172 (Q): CA 56.018 56.018 55.521 0.497 RESID 172 (Q): CB 28.173 28.173 27.585 0.588 RESID 172 (Q): H 8.840 8.840 8.638 0.202 RESID 173 (Q): N 124.328 124.328 124.770 -0.442 RESID 173 (Q): C 174.953 174.953 174.110 0.843 RESID 173 (Q): CA 52.155 52.155 54.877 -2.722 RESID 173 (Q): CB 29.415 29.415 30.404 -0.989 RESID 173 (Q): H 9.023 9.023 8.040 0.983 RESID 174 (H): N 115.629 115.629 113.840 1.789 RESID 174 (H): C 173.103 173.103 173.320 -0.217 RESID 174 (H): CA 53.446 53.446 55.288 -1.842 RESID 174 (H): CB 29.681 29.681 31.788 -2.107 RESID 174 (H): H 8.227 8.227 7.969 0.258 RESID 175 (D): N 120.615 120.615 122.869 -2.254 RESID 175 (D): C 175.013 175.013 174.550 0.463 RESID 175 (D): CA 52.731 52.731 53.346 -0.615 RESID 175 (D): CB 45.111 45.111 43.942 1.169 RESID 175 (D): H 8.964 8.964 8.742 0.222 RESID 176 (S): N 118.175 118.175 116.785 1.390 RESID 176 (S): C 173.496 173.496 174.853 -1.357 RESID 176 (S): CA 57.697 57.697 58.121 -0.424 RESID 176 (S): CB 62.757 62.757 64.285 -1.528 RESID 176 (S): H 9.137 9.137 8.515 0.622 RESID 177 (V): N 123.737 123.737 124.602 -0.865 RESID 177 (V): C 173.398 173.398 175.140 -1.742 RESID 177 (V): CA 60.277 60.277 62.709 -2.432 RESID 177 (V): CB 32.518 32.518 32.424 0.094 RESID 177 (V): H 8.492 8.492 8.452 0.040 RESID 178 (R): N 127.628 127.628 128.823 -1.195 RESID 178 (R): C 175.097 175.097 175.845 -0.748 RESID 178 (R): CA 54.017 54.017 54.850 -0.834 RESID 178 (R): CB 29.149 29.149 30.916 -1.766 RESID 178 (R): H 8.513 8.513 8.415 0.098 RESID 182 (W): N 115.616 115.616 115.041 0.575 RESID 182 (W): C 176.613 176.613 174.019 2.594 RESID 182 (W): CA 55.228 55.228 55.054 0.174 RESID 182 (W): CB 31.809 31.809 30.710 1.099 RESID 182 (W): H 7.491 7.491 8.323 -0.832 RESID 183 (V): N 121.618 121.618 112.971 8.647 RESID 183 (V): CA 58.628 58.628 59.116 -0.488 RESID 183 (V): CB 32.696 32.696 34.682 -1.986 RESID 183 (V): H 9.372 9.372 8.268 1.104 RESID 185 (M): N 129.032 129.032 127.516 1.516 RESID 185 (M): C 172.186 172.186 174.223 -2.037 RESID 185 (M): CA 53.091 53.091 53.689 -0.598 RESID 185 (M): CB 33.405 33.405 34.429 -1.024 RESID 185 (M): H 9.615 9.615 8.882 0.733 RESID 186 (F): N 124.085 124.085 122.100 1.985 RESID 186 (F): C 174.816 174.816 173.252 1.564 RESID 186 (F): CA 55.131 55.131 56.350 -1.219 RESID 186 (F): CB 40.588 40.588 41.683 -1.095 RESID 186 (F): H 7.976 7.976 7.859 0.117 RESID 187 (S): N 116.369 116.369 115.609 0.760 RESID 187 (S): C 171.305 171.305 172.405 -1.100 RESID 187 (S): CA 57.348 57.348 57.155 0.193 RESID 187 (S): CB 66.127 66.127 66.352 -0.225 RESID 187 (S): H 9.355 9.355 9.041 0.314 RESID 188 (A): N 119.248 119.248 123.283 -4.035 RESID 188 (A): C 175.996 175.996 176.984 -0.988 RESID 188 (A): CA 49.085 49.085 50.634 -1.549 RESID 188 (A): CB 21.079 21.079 20.207 0.872 RESID 188 (A): H 8.300 8.300 8.223 0.077 RESID 189 (G): N 104.914 104.914 106.685 -1.771 RESID 189 (G): C 170.650 170.650 173.007 -2.357 RESID 189 (G): CA 44.046 44.046 45.467 -1.421 RESID 189 (G): H 9.235 9.235 8.381 0.854 RESID 190 (Y): N 121.149 121.149 125.997 -4.848 RESID 190 (Y): C 173.608 173.608 175.238 -1.630 RESID 190 (Y): CA 55.131 55.131 56.359 -1.228 RESID 190 (Y): CB 42.362 42.362 42.064 0.298 RESID 190 (Y): H 8.865 8.865 8.941 -0.076 RESID 191 (R): N 125.697 125.697 126.383 -0.686 RESID 191 (R): CA 53.529 53.529 57.120 -3.591 RESID 191 (R): CB 29.947 29.947 30.856 -0.909 RESID 191 (R): H 7.469 7.469 8.919 -1.450 N HA C CA CB H RESID 3 (E): -5.863 ----- -1.126 -1.188 -1.599 -1.213 RESID 4 (A): -2.243 ----- 0.257 -1.051 -1.343 0.271 RESID 5 (G): 2.383 ----- -1.316 -1.467 ----- 0.671 RESID 6 (E): -1.319 ----- -1.340 0.245 1.570 0.140 RESID 7 (F): -1.707 ----- 0.158 -2.337 -0.258 0.260 RESID 8 (F): -5.727 ----- -2.829 -1.964 -2.694 0.173 RESID 9 (M): 0.353 ----- -0.325 -2.783 0.242 -1.214 RESID 10 (R): -3.786 ----- 1.514 -1.001 -3.229 -0.462 RESID 11 (A): -2.969 ----- 0.103 -2.196 1.033 0.892 RESID 12 (G): 1.308 ----- -0.806 0.662 ----- 0.701 RESID 13 (S): -3.082 ----- 0.842 -0.746 0.816 0.192 RESID 14 (A): -2.720 ----- ----- -0.645 -2.251 1.283 RESID 15 (T): 0.329 ----- 1.194 0.323 0.915 1.095 RESID 16 (V): 5.010 ----- -0.847 -1.345 -1.377 0.563 RESID 17 (R): 2.843 ----- -0.988 -1.094 0.003 1.460 RESID 19 (T): 4.487 ----- ----- -0.908 -0.751 0.613 RESID 20 (E): 0.778 ----- 1.728 0.154 -0.043 0.119 RESID 21 (G): 3.232 ----- 1.266 -0.709 ----- 1.008 RESID 22 (A): -0.514 ----- 2.321 0.366 -2.277 0.082 RESID 23 (G): -2.893 ----- 1.553 -1.192 ----- 0.594 RESID 24 (G): -2.698 ----- 1.658 0.487 ----- 0.371 RESID 25 (T): -5.312 ----- 2.525 -0.487 1.060 -0.097 RESID 26 (L): 1.567 ----- 1.451 0.750 -1.902 0.896 RESID 27 (G): 0.528 ----- 0.675 0.720 ----- 0.899 RESID 28 (S): 0.494 ----- ----- -1.369 -0.911 -0.175 RESID 29 (L): 1.781 ----- 1.692 -0.853 -2.495 0.532 RESID 30 (G): 1.566 ----- 0.417 -0.285 ----- 0.102 RESID 31 (G): 0.428 ----- 0.620 -0.010 ----- 0.235 RESID 32 (F): -0.975 ----- 0.999 -1.194 -1.957 -0.108 RESID 33 (S): -0.712 ----- 1.525 -2.093 -1.024 0.042 RESID 34 (V): 7.596 ----- ----- -0.425 -3.272 0.255 RESID 35 (T): 0.516 ----- ----- 1.967 -0.377 -0.450 RESID 36 (N): -5.750 ----- ----- -1.167 -1.460 0.419 RESID 37 (N): 0.371 ----- ----- 1.888 2.443 -0.016 RESID 38 (T): 8.770 ----- ----- -0.356 -0.406 -0.353 RESID 40 (L): -1.052 ----- ----- 0.320 -0.907 -1.528 RESID 41 (G): 0.600 ----- -1.552 -0.584 ----- 0.586 RESID 42 (L): 5.089 ----- 1.402 -3.066 -1.834 -0.057 RESID 43 (T): -5.872 ----- 0.622 -1.179 -0.758 0.074 RESID 44 (F): -8.737 ----- -1.245 -0.133 -0.797 0.083 RESID 45 (T): -0.534 ----- -2.027 -0.787 -2.217 -1.319 RESID 46 (Y): -3.481 ----- 0.279 -2.087 1.389 0.295 RESID 47 (M): -4.883 ----- -0.164 -2.850 -3.880 0.123 RESID 48 (A): -0.859 ----- 0.683 -1.625 -1.278 0.123 RESID 49 (T): -4.177 ----- -0.727 -5.128 2.515 -0.095 RESID 50 (D): -8.979 ----- 0.201 -0.032 -0.984 0.153 RESID 51 (N): -1.673 ----- -1.751 0.177 2.226 -0.599 RESID 52 (I): 7.064 ----- 0.627 0.517 -3.143 0.258 RESID 53 (G): 2.818 ----- -0.222 -0.478 ----- -0.156 RESID 54 (V): -2.219 ----- -0.869 -1.609 -1.307 0.247 RESID 55 (E): -3.598 ----- -1.172 -1.405 2.530 0.338 RESID 56 (L): -1.167 ----- -0.051 -2.462 1.035 0.028 RESID 57 (L): -1.317 ----- -0.492 -1.144 0.981 0.385 RESID 58 (A): -0.590 ----- -2.191 -1.545 -1.820 1.154 RESID 59 (A): -3.271 ----- -0.543 -1.669 -1.820 -1.112 RESID 60 (T): -7.501 ----- -2.651 -4.329 -3.631 -0.832 RESID 62 (F): 1.765 ----- 1.120 1.193 -1.463 0.057 RESID 63 (R): -6.403 ----- 0.719 -2.372 -2.833 -1.007 RESID 64 (H): 4.806 ----- ----- -2.163 ----- 0.179 RESID 66 (I): 5.088 ----- -0.027 -1.369 -4.564 0.425 RESID 67 (G): 6.373 ----- -0.137 0.199 ----- 0.375 RESID 68 (T): -8.041 ----- 1.713 -1.696 -0.390 -0.838 RESID 69 (R): 1.669 ----- 1.403 0.902 -2.365 0.213 RESID 70 (A): -4.778 ----- 1.211 -1.522 -0.777 -0.458 RESID 71 (T): -5.922 ----- 0.920 -2.530 1.249 -0.249 RESID 72 (G): 0.787 ----- 1.041 -0.987 ----- 0.690 RESID 73 (D): -2.118 ----- 0.984 -1.603 -1.760 0.480 RESID 74 (I): 0.417 ----- 0.491 1.302 2.144 1.750 RESID 75 (A): 0.405 ----- ----- -0.398 0.093 0.190 RESID 76 (T): 0.671 ----- -1.061 -3.507 0.700 0.191 RESID 77 (V): -7.882 ----- -0.516 -2.578 0.055 0.307 RESID 78 (H): -1.523 ----- -0.948 -4.040 -0.891 -0.454 RESID 79 (H): -2.827 ----- 0.882 -1.176 1.208 -0.374 RESID 80 (L): -7.681 ----- 4.062 -2.275 1.230 -0.301 RESID 83 (T): -4.081 ----- -1.338 0.385 0.128 -0.687 RESID 84 (L): 5.652 ----- -0.402 -1.752 0.154 0.184 RESID 85 (M): 2.372 ----- 1.076 -1.292 -2.339 0.770 RESID 86 (A): 1.537 ----- 0.548 -0.960 -2.851 0.029 RESID 87 (Q): -3.566 ----- 1.418 -0.826 1.064 0.051 RESID 88 (W): -3.187 ----- 0.669 -0.868 -1.030 0.132 RESID 89 (Y): 7.651 ----- 1.097 -1.841 ----- -0.016 RESID 90 (F): -3.715 ----- 0.314 -1.239 -1.145 0.585 RESID 91 (G): 1.845 ----- -0.537 -0.614 ----- 1.255 RESID 92 (D): -2.964 ----- -0.176 -2.486 -0.244 0.261 RESID 93 (A): -4.025 ----- 2.212 0.425 -0.958 0.263 RESID 94 (S): 0.091 ----- 0.970 -0.022 -0.779 0.725 RESID 95 (S): 4.920 ----- ----- -0.087 -0.751 0.224 RESID 96 (K): 3.217 ----- ----- -4.226 -1.263 -0.164 RESID 97 (F): 0.929 ----- ----- -1.864 -0.513 -0.156 RESID 98 (R): 0.304 ----- -0.293 -0.268 0.491 -0.116 RESID 100 (Y): 5.523 ----- -0.071 -1.780 0.344 0.923 RESID 101 (V): -12.038 ----- -1.858 -4.938 2.747 0.036 RESID 102 (G): -3.381 ----- -0.246 1.181 ----- -0.421 RESID 103 (A): -0.912 ----- 0.379 -2.245 -0.019 0.490 RESID 104 (G): 0.227 ----- -0.678 0.504 ----- 0.514 RESID 105 (I): 0.348 ----- -0.935 -1.761 2.602 0.694 RESID 106 (N): -1.274 ----- -1.851 -0.229 0.153 1.482 RESID 107 (Y): 0.020 ----- -3.035 -0.941 -0.508 0.310 RESID 108 (T): -0.397 ----- -1.560 -0.691 -1.854 -0.698 RESID 109 (T): 0.687 ----- -1.829 -3.294 ----- -0.899 RESID 112 (D): -1.738 ----- -2.308 -1.063 -3.329 0.537 RESID 113 (N): -1.307 ----- -0.288 -3.779 -0.927 -0.351 RESID 114 (G): 2.305 ----- -0.419 0.343 ----- 1.224 RESID 115 (F): 2.727 ----- 1.955 -1.642 0.305 0.179 RESID 116 (N): 2.710 ----- 0.105 -2.659 -4.034 -0.379 RESID 117 (D): -3.178 ----- 0.818 -0.687 -2.288 -0.332 RESID 118 (H): -0.789 ----- 0.685 -2.184 -3.180 -0.301 RESID 119 (G): -0.018 ----- -1.305 -0.387 ----- -0.064 RESID 120 (K): 0.795 ----- 2.130 -0.306 -1.442 0.395 RESID 121 (E): 1.750 ----- 0.024 -0.665 -1.479 0.440 RESID 122 (A): 1.498 ----- -0.837 0.017 -2.097 0.009 RESID 123 (G): -3.989 ----- 1.050 -1.848 ----- 0.072 RESID 124 (L): 4.371 ----- 0.846 -0.451 -7.697 -0.547 RESID 125 (S): -2.381 ----- -0.623 0.370 1.612 0.130 RESID 126 (D): -7.963 ----- -2.059 -3.254 -2.594 0.076 RESID 127 (L): 5.374 ----- 2.575 -0.631 -5.819 0.404 RESID 128 (S): 5.235 ----- -0.683 0.101 -2.308 0.576 RESID 129 (L): -1.885 ----- 0.855 -1.266 -4.270 0.078 RESID 130 (K): -1.855 ----- 0.927 -2.242 -0.829 -0.799 RESID 131 (D): 5.305 ----- 1.199 0.476 -0.324 0.650 RESID 132 (S): 2.534 ----- -0.655 -1.142 -1.345 1.422 RESID 133 (W): -0.726 ----- 3.403 -0.570 -0.964 -1.040 RESID 134 (G): -0.235 ----- -0.538 0.069 ----- -0.129 RESID 135 (A): 1.467 ----- -0.413 0.443 -3.319 0.739 RESID 136 (A): -3.417 ----- -0.548 -1.666 2.761 0.021 RESID 137 (G): -4.572 ----- -1.349 -2.163 ----- 0.793 RESID 138 (Q): -3.943 ----- ----- -1.749 ----- 0.352 RESID 140 (G): -5.819 ----- -1.034 0.956 ----- -0.243 RESID 141 (V): -1.951 ----- -2.167 0.906 0.279 0.295 RESID 142 (D): -4.025 ----- 0.739 -1.659 -1.630 -1.170 RESID 143 (Y): -1.751 ----- -0.582 -2.039 0.255 0.457 RESID 144 (L): 0.575 ----- -1.603 0.573 -0.924 -0.600 RESID 145 (I): -1.437 ----- 0.514 -3.897 -1.365 0.524 RESID 146 (N): 1.382 ----- ----- -1.180 -4.134 -0.106 RESID 147 (R): -4.722 ----- 1.031 1.636 -1.922 -0.397 RESID 148 (D): -3.117 ----- 0.497 0.451 1.527 -0.166 RESID 149 (W): 0.155 ----- 1.836 0.344 1.792 0.497 RESID 150 (L): 1.826 ----- -0.037 -1.390 -0.792 0.477 RESID 151 (V): -1.523 ----- -1.215 -1.364 -1.263 0.866 RESID 152 (N): 4.371 ----- ----- -1.272 0.317 -0.249 RESID 153 (M): -4.836 ----- -0.071 -1.417 -1.350 -1.399 RESID 154 (S): -4.520 ----- -0.167 -0.607 -1.615 0.355 RESID 155 (V): 2.792 ----- -0.876 -0.829 ----- 0.862 RESID 156 (W): 3.959 ----- -0.711 -3.082 0.902 1.331 RESID 160 (I): 6.712 ----- -0.757 0.090 ----- 0.088 RESID 161 (D): 1.759 ----- ----- -1.644 0.427 -0.250 RESID 162 (T): -1.600 ----- ----- -3.798 -4.030 0.660 RESID 163 (T): 0.695 ----- ----- -2.017 -1.210 -0.237 RESID 164 (A): 0.198 ----- -0.483 -1.369 -3.464 0.598 RESID 165 (N): 0.169 ----- -0.001 -1.452 -2.889 0.432 RESID 166 (Y): 3.188 ----- -1.321 -1.831 -2.086 -0.158 RESID 167 (K): -7.630 ----- 0.125 -1.689 0.679 0.308 RESID 168 (L): -6.661 ----- 1.370 -1.786 0.389 0.133 RESID 169 (G): 6.637 ----- 1.013 1.073 ----- 0.920 RESID 170 (G): -0.806 ----- -0.744 -1.052 ----- 0.204 RESID 171 (A): 0.554 ----- 0.936 -0.533 -1.732 -0.100 RESID 172 (Q): 2.566 ----- -0.064 0.497 0.588 0.202 RESID 173 (Q): -0.442 ----- 0.843 -2.722 -0.989 0.983 RESID 174 (H): 1.789 ----- -0.217 -1.842 -2.107 0.258 RESID 175 (D): -2.254 ----- 0.463 -0.615 1.169 0.222 RESID 176 (S): 1.390 ----- -1.357 -0.424 -1.528 0.622 RESID 177 (V): -0.865 ----- -1.742 -2.432 0.094 0.040 RESID 178 (R): -1.195 ----- -0.748 -0.834 -1.766 0.098 RESID 182 (W): 0.575 ----- 2.594 0.174 1.099 -0.832 RESID 183 (V): 8.647 ----- ----- -0.488 -1.986 1.104 RESID 185 (M): 1.516 ----- -2.037 -0.598 -1.024 0.733 RESID 186 (F): 1.985 ----- 1.564 -1.219 -1.095 0.117 RESID 187 (S): 0.760 ----- -1.100 0.193 -0.225 0.314 RESID 188 (A): -4.035 ----- -0.988 -1.549 0.872 0.077 RESID 189 (G): -1.771 ----- -2.357 -1.421 ----- 0.854 RESID 190 (Y): -4.848 ----- -1.630 -1.228 0.298 -0.076 RESID 191 (R): -0.686 ----- ----- -3.591 -0.909 -1.450 DATA CS_STAT_INFO N RMS: 3.789 ppm Count: 173 Average Difference: 0.509 +/- 3.765 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: 1.302 ppm Count: 151 Average Difference: 0.010 +/- 1.306 ppm DATA CS_STAT_INFO CA RMS: 1.711 ppm Count: 173 Average Difference: 1.091 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 2.034 ppm Count: 143 Average Difference: 0.917 +/- 1.822 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 173 Average Difference: -0.155 +/- 0.602 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 121.911 -2.697 RESID 2 (H): C 171.081 171.081 174.727 -3.646 RESID 2 (H): CA 52.288 52.288 56.580 -4.292 RESID 2 (H): CB 23.296 23.296 28.524 -5.228 RESID 2 (H): H 8.422 8.422 8.534 -0.112 RESID 3 (E): N 113.500 113.500 120.183 -6.683 RESID 3 (E): C 174.619 174.619 174.473 0.146 RESID 3 (E): CA 53.662 53.662 55.021 -1.359 RESID 3 (E): CB 29.415 29.415 31.256 -1.841 RESID 3 (E): H 6.642 6.642 7.714 -1.072 RESID 4 (A): N 120.680 120.680 123.479 -2.799 RESID 4 (A): C 178.439 178.439 177.359 1.080 RESID 4 (A): CA 52.376 52.376 53.999 -1.623 RESID 4 (A): CB 17.443 17.443 17.848 -0.404 RESID 4 (A): H 8.701 8.701 8.389 0.312 RESID 5 (G): N 112.786 112.786 112.565 0.221 RESID 5 (G): C 173.309 173.309 173.973 -0.664 RESID 5 (G): CA 43.553 43.553 45.220 -1.667 RESID 5 (G): H 9.294 9.294 8.283 1.011 RESID 6 (E): N 121.755 121.755 122.398 -0.643 RESID 6 (E): C 173.693 173.693 175.422 -1.729 RESID 6 (E): CA 56.018 56.018 55.485 0.533 RESID 6 (E): CB 31.188 31.188 29.993 1.195 RESID 6 (E): H 7.955 7.955 7.693 0.262 RESID 7 (F): N 124.802 124.802 118.227 6.575 RESID 7 (F): C 174.039 174.039 173.246 0.793 RESID 7 (F): CA 54.333 54.333 55.869 -1.536 RESID 7 (F): CB 41.741 41.741 40.648 1.093 RESID 7 (F): H 8.648 8.648 7.296 1.352 RESID 8 (F): N 121.132 121.132 124.743 -3.611 RESID 8 (F): C 171.861 171.861 173.462 -1.601 RESID 8 (F): CA 54.549 54.549 56.178 -1.629 RESID 8 (F): CB 40.677 40.677 41.040 -0.363 RESID 8 (F): H 8.574 8.574 8.700 -0.126 RESID 9 (M): N 120.391 120.391 128.556 -8.165 RESID 9 (M): C 174.166 174.166 173.551 0.615 RESID 9 (M): CA 52.199 52.199 54.313 -2.114 RESID 9 (M): CB 37.307 37.307 36.217 1.090 RESID 9 (M): H 8.541 8.541 8.451 0.090 RESID 10 (R): N 117.892 117.892 121.597 -3.705 RESID 10 (R): C 175.289 175.289 173.604 1.685 RESID 10 (R): CA 53.446 53.446 54.408 -0.962 RESID 10 (R): CB 31.366 31.366 33.913 -2.546 RESID 10 (R): H 8.357 8.357 8.831 -0.474 RESID 11 (A): N 119.664 119.664 123.831 -4.167 RESID 11 (A): C 176.057 176.057 175.753 0.304 RESID 11 (A): CA 49.632 49.632 49.640 -0.008 RESID 11 (A): CB 21.518 21.518 22.435 -0.917 RESID 11 (A): H 9.154 9.154 8.243 0.911 RESID 12 (G): N 106.262 106.262 109.024 -2.762 RESID 12 (G): C 172.068 172.068 172.133 -0.065 RESID 12 (G): CA 45.149 45.149 45.283 -0.134 RESID 12 (G): H 8.655 8.655 8.769 -0.114 RESID 13 (S): N 116.893 116.893 116.333 0.560 RESID 13 (S): C 173.604 173.604 173.117 0.487 RESID 13 (S): CA 56.367 56.367 57.532 -1.165 RESID 13 (S): CB 64.087 64.087 65.083 -0.996 RESID 13 (S): H 8.644 8.644 8.468 0.176 RESID 14 (A): N 125.234 125.234 128.622 -3.388 RESID 14 (A): CA 49.627 49.627 51.613 -1.986 RESID 14 (A): CB 18.330 18.330 18.976 -0.646 RESID 14 (A): H 9.120 9.120 8.329 0.791 RESID 15 (T): N 121.303 121.303 122.221 -0.918 RESID 15 (T): C 175.230 175.230 173.787 1.443 RESID 15 (T): CA 60.895 60.895 62.871 -1.976 RESID 15 (T): CB 70.029 70.029 69.235 0.794 RESID 15 (T): H 9.351 9.351 8.297 1.054 RESID 16 (V): N 126.781 126.781 126.394 0.387 RESID 16 (V): C 174.432 174.432 175.070 -0.638 RESID 16 (V): CA 60.806 60.806 61.926 -1.120 RESID 16 (V): CB 30.922 30.922 32.029 -1.107 RESID 16 (V): H 9.110 9.110 8.459 0.651 RESID 17 (R): N 129.806 129.806 128.423 1.383 RESID 17 (R): C 173.440 173.440 175.127 -1.687 RESID 17 (R): CA 51.407 51.407 52.543 -1.136 RESID 17 (R): CB 30.302 30.302 29.803 0.499 RESID 17 (R): H 9.325 9.325 8.073 1.252 RESID 19 (T): N 114.402 114.402 114.479 -0.077 RESID 19 (T): CA 61.022 61.022 61.132 -0.110 RESID 19 (T): CB 69.142 69.142 69.259 -0.117 RESID 19 (T): H 8.021 8.021 7.805 0.216 RESID 20 (E): N 123.598 123.598 128.673 -5.075 RESID 20 (E): C 177.007 177.007 176.623 0.384 RESID 20 (E): CA 55.480 55.480 54.991 0.489 RESID 20 (E): CB 28.794 28.794 30.312 -1.518 RESID 20 (E): H 8.601 8.601 8.697 -0.096 RESID 21 (G): N 110.237 110.237 110.192 0.045 RESID 21 (G): C 174.077 174.077 175.071 -0.994 RESID 21 (G): CA 44.661 44.661 45.198 -0.537 RESID 21 (G): H 8.530 8.530 7.778 0.752 RESID 22 (A): N 123.476 123.476 124.944 -1.468 RESID 22 (A): C 178.158 178.158 177.234 0.924 RESID 22 (A): CA 51.755 51.755 54.267 -2.512 RESID 22 (A): CB 17.778 17.778 19.245 -1.467 RESID 22 (A): H 8.279 8.279 8.386 -0.107 RESID 23 (G): N 107.265 107.265 106.490 0.775 RESID 23 (G): C 174.727 174.727 174.960 -0.233 RESID 23 (G): CA 44.440 44.440 44.824 -0.384 RESID 23 (G): H 8.452 8.452 8.266 0.186 RESID 24 (G): N 108.306 108.306 109.683 -1.377 RESID 24 (G): C 174.786 174.786 174.733 0.053 RESID 24 (G): CA 44.440 44.440 46.056 -1.617 RESID 24 (G): H 8.221 8.221 8.480 -0.259 RESID 25 (T): N 114.381 114.381 113.961 0.420 RESID 25 (T): C 175.170 175.170 174.228 0.942 RESID 25 (T): CA 61.599 61.599 61.875 -0.276 RESID 25 (T): CB 68.521 68.521 70.177 -1.656 RESID 25 (T): H 8.213 8.213 8.187 0.026 RESID 26 (L): N 123.038 123.038 123.685 -0.647 RESID 26 (L): C 177.918 177.918 177.115 0.803 RESID 26 (L): CA 54.682 54.682 55.110 -0.428 RESID 26 (L): CB 40.145 40.145 42.844 -2.699 RESID 26 (L): H 8.425 8.425 7.833 0.592 RESID 27 (G): N 108.786 108.786 109.110 -0.324 RESID 27 (G): C 175.023 175.023 174.279 0.744 RESID 27 (G): CA 44.839 44.839 45.296 -0.457 RESID 27 (G): H 8.260 8.260 8.258 0.002 RESID 28 (S): N 116.175 116.175 113.336 2.839 RESID 28 (S): CA 58.140 58.140 58.095 0.045 RESID 28 (S): CB 62.846 62.846 63.986 -1.139 RESID 28 (S): H 8.330 8.330 8.233 0.097 RESID 29 (L): N 122.260 122.260 123.317 -1.057 RESID 29 (L): C 177.512 177.512 177.509 0.003 RESID 29 (L): CA 54.416 54.416 55.866 -1.450 RESID 29 (L): CB 40.322 40.322 42.502 -2.180 RESID 29 (L): H 8.157 8.157 7.768 0.389 RESID 30 (G): N 107.575 107.575 107.699 -0.124 RESID 30 (G): C 174.225 174.225 174.281 -0.056 RESID 30 (G): CA 44.528 44.528 44.652 -0.124 RESID 30 (G): H 8.144 8.144 8.800 -0.656 RESID 31 (G): N 107.996 107.996 108.194 -0.198 RESID 31 (G): C 173.664 173.664 173.104 0.560 RESID 31 (G): CA 44.218 44.218 44.856 -0.638 RESID 31 (G): H 8.044 8.044 7.841 0.203 RESID 32 (F): N 119.248 119.248 123.292 -4.044 RESID 32 (F): C 175.495 175.495 173.843 1.652 RESID 32 (F): CA 56.373 56.373 57.723 -1.350 RESID 32 (F): CB 39.258 39.258 40.059 -0.801 RESID 32 (F): H 8.181 8.181 8.604 -0.423 RESID 33 (S): N 117.720 117.720 120.301 -2.581 RESID 33 (S): C 173.368 173.368 172.066 1.302 RESID 33 (S): CA 55.746 55.746 57.410 -1.664 RESID 33 (S): CB 64.265 64.265 65.619 -1.354 RESID 33 (S): H 8.771 8.771 8.174 0.597 RESID 34 (V): N 123.007 123.007 121.737 1.270 RESID 34 (V): CA 59.426 59.426 61.546 -2.120 RESID 34 (V): CB 32.785 32.785 31.582 1.203 RESID 34 (V): H 8.525 8.525 8.562 -0.037 RESID 35 (T): N 115.459 115.459 121.685 -6.226 RESID 35 (T): CA 61.200 61.200 62.450 -1.250 RESID 35 (T): CB 69.851 69.851 70.926 -1.075 RESID 35 (T): H 8.147 8.147 8.094 0.053 RESID 36 (N): N 118.274 118.274 123.543 -5.269 RESID 36 (N): CA 51.407 51.407 53.417 -2.010 RESID 36 (N): CB 38.105 38.105 39.781 -1.676 RESID 36 (N): H 8.719 8.719 8.323 0.396 RESID 37 (N): N 115.657 115.657 121.702 -6.045 RESID 37 (N): CA 54.865 54.865 53.638 1.227 RESID 37 (N): CB 44.312 44.312 41.581 2.731 RESID 37 (N): H 8.432 8.432 8.503 -0.071 RESID 38 (T): N 122.444 122.444 115.563 6.881 RESID 38 (T): CA 61.288 61.288 63.040 -1.752 RESID 38 (T): CB 69.142 69.142 68.255 0.887 RESID 38 (T): H 8.095 8.095 8.492 -0.397 RESID 40 (L): N 120.457 120.457 119.876 0.581 RESID 40 (L): CA 54.327 54.327 55.126 -0.799 RESID 40 (L): CB 41.218 41.218 43.126 -1.908 RESID 40 (L): H 6.902 6.902 7.765 -0.863 RESID 41 (G): N 111.223 111.223 107.756 3.467 RESID 41 (G): C 171.034 171.034 172.331 -1.297 RESID 41 (G): CA 42.843 42.843 44.730 -1.887 RESID 41 (G): H 8.978 8.978 8.164 0.814 RESID 42 (L): N 122.123 122.123 124.183 -2.060 RESID 42 (L): C 175.350 175.350 175.402 -0.052 RESID 42 (L): CA 52.155 52.155 54.356 -2.201 RESID 42 (L): CB 45.377 45.377 46.881 -1.504 RESID 42 (L): H 8.679 8.679 8.369 0.310 RESID 43 (T): N 109.917 109.917 113.207 -3.290 RESID 43 (T): C 173.516 173.516 172.988 0.528 RESID 43 (T): CA 58.057 58.057 60.190 -2.133 RESID 43 (T): CB 70.029 70.029 72.097 -2.068 RESID 43 (T): H 8.792 8.792 8.716 0.076 RESID 44 (F): N 118.699 118.699 121.432 -2.733 RESID 44 (F): C 173.917 173.917 175.443 -1.526 RESID 44 (F): CA 55.480 55.480 55.154 0.326 RESID 44 (F): CB 40.765 40.765 41.327 -0.562 RESID 44 (F): H 8.566 8.566 8.427 0.139 RESID 45 (T): N 118.229 118.229 120.818 -2.589 RESID 45 (T): C 170.886 170.886 173.929 -3.043 RESID 45 (T): CA 60.097 60.097 61.566 -1.469 RESID 45 (T): CB 68.433 68.433 71.635 -3.202 RESID 45 (T): H 7.903 7.903 9.148 -1.245 RESID 46 (Y): N 124.450 124.450 124.967 -0.517 RESID 46 (Y): C 174.254 174.254 174.069 0.185 RESID 46 (Y): CA 54.150 54.150 57.347 -3.197 RESID 46 (Y): CB 42.273 42.273 41.958 0.315 RESID 46 (Y): H 8.941 8.941 9.189 -0.248 RESID 47 (M): N 123.598 123.598 120.014 3.584 RESID 47 (M): C 175.082 175.082 176.347 -1.265 RESID 47 (M): CA 50.425 50.425 57.206 -6.781 RESID 47 (M): CB 26.222 26.222 31.447 -5.225 RESID 47 (M): H 7.798 7.798 8.529 -0.731 RESID 48 (A): N 129.975 129.975 127.667 2.308 RESID 48 (A): C 178.568 178.568 177.148 1.420 RESID 48 (A): CA 53.305 53.305 51.865 1.440 RESID 48 (A): CB 17.712 17.712 21.325 -3.613 RESID 48 (A): H 8.717 8.717 8.641 0.076 RESID 49 (T): N 106.011 106.011 113.251 -7.240 RESID 49 (T): C 171.950 171.950 172.878 -0.928 RESID 49 (T): CA 57.786 57.786 60.811 -3.025 RESID 49 (T): CB 70.535 70.535 70.705 -0.170 RESID 49 (T): H 8.072 8.072 7.814 0.258 RESID 50 (D): N 114.062 114.062 120.438 -6.376 RESID 50 (D): C 175.318 175.318 175.740 -0.422 RESID 50 (D): CA 54.776 54.776 54.542 0.234 RESID 50 (D): CB 39.790 39.790 40.255 -0.465 RESID 50 (D): H 8.390 8.390 8.488 -0.098 RESID 51 (N): N 111.850 111.850 114.444 -2.594 RESID 51 (N): C 171.684 171.684 173.471 -1.787 RESID 51 (N): CA 54.416 54.416 53.710 0.706 RESID 51 (N): CB 40.233 40.233 39.790 0.443 RESID 51 (N): H 7.887 7.887 7.931 -0.044 RESID 52 (I): N 118.929 118.929 118.755 0.174 RESID 52 (I): C 175.495 175.495 174.542 0.953 RESID 52 (I): CA 59.648 59.648 60.542 -0.894 RESID 52 (I): CB 37.484 37.484 40.323 -2.839 RESID 52 (I): H 7.707 7.707 7.811 -0.104 RESID 53 (G): N 114.998 114.998 110.912 4.086 RESID 53 (G): C 171.536 171.536 172.572 -1.036 RESID 53 (G): CA 42.932 42.932 43.424 -0.492 RESID 53 (G): H 8.678 8.678 8.713 -0.035 RESID 54 (V): N 118.327 118.327 120.302 -1.975 RESID 54 (V): C 173.309 173.309 173.737 -0.428 RESID 54 (V): CA 59.648 59.648 59.338 0.310 RESID 54 (V): CB 32.873 32.873 35.541 -2.668 RESID 54 (V): H 8.734 8.734 8.558 0.176 RESID 55 (E): N 126.907 126.907 126.887 0.020 RESID 55 (E): C 173.575 173.575 174.552 -0.977 RESID 55 (E): CA 53.269 53.269 54.213 -0.944 RESID 55 (E): CB 34.727 34.727 32.308 2.419 RESID 55 (E): H 9.084 9.084 9.134 -0.050 RESID 56 (L): N 126.739 126.739 126.071 0.668 RESID 56 (L): C 174.786 174.786 174.588 0.198 RESID 56 (L): CA 51.933 51.933 53.984 -2.051 RESID 56 (L): CB 45.022 45.022 45.532 -0.510 RESID 56 (L): H 9.168 9.168 9.208 -0.040 RESID 57 (L): N 127.189 127.189 127.255 -0.066 RESID 57 (L): C 174.579 174.579 174.203 0.376 RESID 57 (L): CA 53.091 53.091 54.079 -0.988 RESID 57 (L): CB 43.160 43.160 44.426 -1.266 RESID 57 (L): H 9.174 9.174 8.368 0.806 RESID 58 (A): N 125.061 125.061 127.531 -2.470 RESID 58 (A): C 172.925 172.925 174.697 -1.772 RESID 58 (A): CA 48.924 48.924 50.999 -2.075 RESID 58 (A): CB 21.079 21.079 22.839 -1.760 RESID 58 (A): H 9.435 9.435 8.668 0.767 RESID 59 (A): N 116.911 116.911 119.659 -2.748 RESID 59 (A): C 176.248 176.248 176.516 -0.268 RESID 59 (A): CA 50.071 50.071 51.780 -1.709 RESID 59 (A): CB 19.659 19.659 20.970 -1.311 RESID 59 (A): H 6.833 6.833 8.070 -1.237 RESID 60 (T): N 105.771 105.771 114.469 -8.698 RESID 60 (T): C 170.975 170.975 173.435 -2.460 RESID 60 (T): CA 59.515 59.515 61.734 -2.219 RESID 60 (T): CB 63.487 63.487 68.549 -5.062 RESID 60 (T): H 7.718 7.718 7.990 -0.272 RESID 62 (F): N 122.473 122.473 119.610 2.863 RESID 62 (F): C 174.934 174.934 175.165 -0.231 RESID 62 (F): CA 56.721 56.721 56.541 0.180 RESID 62 (F): CB 39.613 39.613 41.581 -1.968 RESID 62 (F): H 8.251 8.251 8.458 -0.207 RESID 63 (R): N 118.016 118.016 117.504 0.512 RESID 63 (R): C 174.423 174.423 174.891 -0.468 RESID 63 (R): CA 52.648 52.648 54.587 -1.939 RESID 63 (R): CB 31.898 31.898 31.835 0.063 RESID 63 (R): H 7.378 7.378 8.189 -0.811 RESID 64 (H): N 120.040 120.040 118.670 1.370 RESID 64 (H): CA 52.953 52.953 56.636 -3.683 RESID 64 (H): H 8.588 8.588 8.183 0.405 RESID 66 (I): N 122.668 122.668 121.574 1.094 RESID 66 (I): C 175.141 175.141 176.145 -1.004 RESID 66 (I): CA 57.963 57.963 60.091 -2.128 RESID 66 (I): CB 38.637 38.637 39.072 -0.435 RESID 66 (I): H 8.726 8.726 7.630 1.096 RESID 67 (G): N 114.948 114.948 114.885 0.063 RESID 67 (G): C 172.570 172.570 172.952 -0.382 RESID 67 (G): CA 44.129 44.129 44.461 -0.332 RESID 67 (G): H 8.780 8.780 8.541 0.239 RESID 68 (T): N 106.079 106.079 116.694 -10.615 RESID 68 (T): C 175.574 175.574 172.822 2.752 RESID 68 (T): CA 58.672 58.672 61.243 -2.571 RESID 68 (T): CB 71.270 71.270 70.831 0.439 RESID 68 (T): H 7.431 7.431 8.237 -0.806 RESID 69 (R): N 122.303 122.303 122.393 -0.090 RESID 69 (R): C 178.298 178.298 176.839 1.459 RESID 69 (R): CA 58.229 58.229 57.090 1.139 RESID 69 (R): CB 28.173 28.173 30.130 -1.957 RESID 69 (R): H 8.783 8.783 8.812 -0.029 RESID 70 (A): N 117.681 117.681 124.732 -7.051 RESID 70 (A): C 179.281 179.281 178.320 0.961 RESID 70 (A): CA 53.269 53.269 54.310 -1.041 RESID 70 (A): CB 17.975 17.975 18.096 -0.121 RESID 70 (A): H 8.262 8.262 8.683 -0.421 RESID 71 (T): N 105.486 105.486 106.309 -0.823 RESID 71 (T): C 176.136 176.136 176.153 -0.017 RESID 71 (T): CA 60.895 60.895 62.102 -1.207 RESID 71 (T): CB 70.383 70.383 69.384 0.999 RESID 71 (T): H 7.473 7.473 7.821 -0.348 RESID 72 (G): N 111.099 111.099 110.579 0.520 RESID 72 (G): C 175.052 175.052 173.300 1.752 RESID 72 (G): CA 44.046 44.046 46.011 -1.965 RESID 72 (G): H 8.194 8.194 8.131 0.063 RESID 73 (D): N 121.919 121.919 120.851 1.068 RESID 73 (D): C 177.889 177.889 175.336 2.553 RESID 73 (D): CA 55.042 55.042 54.435 0.607 RESID 73 (D): CB 39.524 39.524 42.212 -2.688 RESID 73 (D): H 8.668 8.668 7.885 0.783 RESID 74 (I): N 117.113 117.113 119.599 -2.486 RESID 74 (I): C 175.013 175.013 174.870 0.143 RESID 74 (I): CA 59.914 59.914 62.146 -2.232 RESID 74 (I): CB 41.297 41.297 36.084 5.213 RESID 74 (I): H 9.327 9.327 8.240 1.087 RESID 75 (A): N 121.329 121.329 123.540 -2.211 RESID 75 (A): CA 50.425 50.425 50.898 -0.473 RESID 75 (A): CB 21.523 21.523 21.905 -0.382 RESID 75 (A): H 8.086 8.086 7.917 0.169 RESID 76 (T): N 116.168 116.168 116.208 -0.040 RESID 76 (T): C 173.043 173.043 173.299 -0.256 RESID 76 (T): CA 60.540 60.540 61.897 -1.357 RESID 76 (T): CB 69.674 69.674 69.444 0.230 RESID 76 (T): H 8.539 8.539 8.440 0.099 RESID 77 (V): N 117.996 117.996 125.791 -7.795 RESID 77 (V): C 174.964 174.964 173.720 1.244 RESID 77 (V): CA 57.348 57.348 60.557 -3.209 RESID 77 (V): CB 34.026 34.026 36.194 -2.168 RESID 77 (V): H 8.578 8.578 8.301 0.277 RESID 78 (H): N 116.541 116.541 122.896 -6.355 RESID 78 (H): C 173.634 173.634 173.896 -0.262 RESID 78 (H): CA 52.825 52.825 54.176 -1.351 RESID 78 (H): CB 29.947 29.947 31.293 -1.346 RESID 78 (H): H 7.822 7.822 8.483 -0.661 RESID 79 (H): N 113.176 113.176 119.086 -5.910 RESID 79 (H): C 173.841 173.841 175.237 -1.396 RESID 79 (H): CA 54.416 54.416 55.776 -1.361 RESID 79 (H): CB 34.026 34.026 31.106 2.920 RESID 79 (H): H 7.912 7.912 8.648 -0.736 RESID 80 (L): N 118.153 118.153 121.537 -3.384 RESID 80 (L): C 177.821 177.821 175.580 2.241 RESID 80 (L): CA 50.159 50.159 52.354 -2.195 RESID 80 (L): CB 46.263 46.263 42.736 3.527 RESID 80 (L): H 8.205 8.205 7.983 0.222 RESID 83 (T): N 115.326 115.326 112.119 3.207 RESID 83 (T): C 171.362 171.362 173.674 -2.312 RESID 83 (T): CA 60.540 60.540 60.235 0.305 RESID 83 (T): CB 72.068 72.068 72.143 -0.075 RESID 83 (T): H 7.688 7.688 8.383 -0.695 RESID 84 (L): N 129.848 129.848 119.249 10.599 RESID 84 (L): C 174.373 174.373 174.999 -0.626 RESID 84 (L): CA 52.421 52.421 54.158 -1.737 RESID 84 (L): CB 44.756 44.756 43.906 0.850 RESID 84 (L): H 9.013 9.013 8.120 0.893 RESID 85 (M): N 121.374 121.374 120.475 0.899 RESID 85 (M): C 175.407 175.407 174.343 1.064 RESID 85 (M): CA 52.421 52.421 54.066 -1.645 RESID 85 (M): CB 34.558 34.558 37.666 -3.108 RESID 85 (M): H 9.823 9.823 9.220 0.603 RESID 86 (A): N 123.689 123.689 121.413 2.276 RESID 86 (A): C 176.205 176.205 175.328 0.877 RESID 86 (A): CA 49.805 49.805 50.253 -0.448 RESID 86 (A): CB 18.951 18.951 21.543 -2.592 RESID 86 (A): H 9.080 9.080 8.954 0.126 RESID 87 (Q): N 116.548 116.548 124.546 -7.998 RESID 87 (Q): C 175.495 175.495 174.311 1.184 RESID 87 (Q): CA 53.358 53.358 54.780 -1.422 RESID 87 (Q): CB 34.292 34.292 32.109 2.183 RESID 87 (Q): H 9.061 9.061 8.606 0.455 RESID 88 (W): N 119.609 119.609 128.435 -8.826 RESID 88 (W): C 174.727 174.727 173.940 0.787 RESID 88 (W): CA 54.954 54.954 56.261 -1.307 RESID 88 (W): CB 30.479 30.479 33.400 -2.921 RESID 88 (W): H 8.893 8.893 8.882 0.011 RESID 89 (Y): N 124.849 124.849 121.671 3.178 RESID 89 (Y): C 176.382 176.382 173.291 3.091 RESID 89 (Y): CA 55.042 55.042 56.376 -1.334 RESID 89 (Y): H 8.815 8.815 7.943 0.872 RESID 90 (F): N 122.137 122.137 125.762 -3.625 RESID 90 (F): C 176.304 176.304 174.360 1.944 RESID 90 (F): CA 57.821 57.821 58.171 -0.350 RESID 90 (F): CB 38.460 38.460 39.308 -0.848 RESID 90 (F): H 9.171 9.171 8.664 0.507 RESID 91 (G): N 108.961 108.961 108.740 0.221 RESID 91 (G): C 172.748 172.748 171.659 1.089 RESID 91 (G): CA 44.331 44.331 44.627 -0.296 RESID 91 (G): H 9.342 9.342 7.709 1.633 RESID 92 (D): N 119.869 119.869 118.893 0.976 RESID 92 (D): C 175.968 175.968 174.971 0.997 RESID 92 (D): CA 51.622 51.622 53.450 -1.828 RESID 92 (D): CB 41.563 41.563 43.518 -1.955 RESID 92 (D): H 8.612 8.612 8.349 0.263 RESID 93 (A): N 117.665 117.665 122.915 -5.250 RESID 93 (A): C 178.748 178.748 176.739 2.009 RESID 93 (A): CA 53.180 53.180 53.107 0.073 RESID 93 (A): CB 16.911 16.911 20.678 -3.767 RESID 93 (A): H 8.673 8.673 8.627 0.046 RESID 94 (S): N 115.062 115.062 114.101 0.961 RESID 94 (S): C 175.348 175.348 174.470 0.878 RESID 94 (S): CA 58.185 58.185 58.667 -0.482 RESID 94 (S): CB 62.757 62.757 63.308 -0.551 RESID 94 (S): H 8.902 8.902 7.896 1.006 RESID 95 (S): N 120.754 120.754 115.563 5.191 RESID 95 (S): CA 58.451 58.451 60.394 -1.943 RESID 95 (S): CB 62.580 62.580 62.766 -0.186 RESID 95 (S): H 7.922 7.922 8.848 -0.926 RESID 96 (K): N 120.924 120.924 117.701 3.223 RESID 96 (K): CA 54.599 54.599 56.595 -1.996 RESID 96 (K): CB 31.366 31.366 33.690 -2.324 RESID 96 (K): H 8.555 8.555 8.187 0.368 RESID 97 (F): N 117.773 117.773 116.853 0.920 RESID 97 (F): CA 54.688 54.688 55.855 -1.167 RESID 97 (F): CB 40.322 40.322 40.924 -0.602 RESID 97 (F): H 7.596 7.596 7.535 0.061 RESID 98 (R): N 120.982 120.982 122.503 -1.521 RESID 98 (R): C 173.047 173.047 174.277 -1.230 RESID 98 (R): CA 52.471 52.471 53.296 -0.825 RESID 98 (R): CB 31.632 31.632 32.585 -0.953 RESID 98 (R): H 8.823 8.823 9.058 -0.235 RESID 100 (Y): N 117.775 117.775 112.285 5.490 RESID 100 (Y): C 173.047 173.047 173.076 -0.029 RESID 100 (Y): CA 54.954 54.954 57.197 -2.243 RESID 100 (Y): CB 39.524 39.524 38.697 0.827 RESID 100 (Y): H 8.885 8.885 8.183 0.702 RESID 101 (V): N 111.744 111.744 122.488 -10.744 RESID 101 (V): C 173.457 173.457 175.885 -2.428 RESID 101 (V): CA 57.105 57.105 60.363 -3.258 RESID 101 (V): CB 34.381 34.381 35.003 -0.622 RESID 101 (V): H 8.365 8.365 8.677 -0.312 RESID 102 (G): N 108.300 108.300 111.501 -3.201 RESID 102 (G): C 171.241 171.241 172.208 -0.967 RESID 102 (G): CA 44.972 44.972 45.821 -0.849 RESID 102 (G): H 8.271 8.271 8.418 -0.147 RESID 103 (A): N 120.836 120.836 120.334 0.502 RESID 103 (A): C 175.614 175.614 175.159 0.455 RESID 103 (A): CA 49.833 49.833 52.099 -2.266 RESID 103 (A): CB 21.718 21.718 21.576 0.142 RESID 103 (A): H 9.048 9.048 8.067 0.981 RESID 104 (G): N 107.477 107.477 106.508 0.969 RESID 104 (G): C 171.832 171.832 172.156 -0.324 RESID 104 (G): CA 46.479 46.479 45.100 1.379 RESID 104 (G): H 8.661 8.661 8.631 0.030 RESID 105 (I): N 118.575 118.575 116.197 2.378 RESID 105 (I): C 172.275 172.275 173.829 -1.554 RESID 105 (I): CA 57.348 57.348 60.222 -2.874 RESID 105 (I): CB 41.652 41.652 41.393 0.259 RESID 105 (I): H 9.020 9.020 8.808 0.212 RESID 106 (N): N 123.879 123.879 122.559 1.320 RESID 106 (N): C 171.418 171.418 173.844 -2.426 RESID 106 (N): CA 51.584 51.584 51.692 -0.108 RESID 106 (N): CB 40.854 40.854 40.835 0.019 RESID 106 (N): H 9.659 9.659 9.057 0.602 RESID 107 (Y): N 125.744 125.744 124.823 0.921 RESID 107 (Y): C 173.073 173.073 175.068 -1.995 RESID 107 (Y): CA 54.504 54.504 58.660 -4.156 RESID 107 (Y): CB 40.854 40.854 39.225 1.629 RESID 107 (Y): H 8.273 8.273 8.852 -0.579 RESID 108 (T): N 119.337 119.337 125.087 -5.750 RESID 108 (T): C 172.457 172.457 173.086 -0.629 RESID 108 (T): CA 60.452 60.452 61.191 -0.739 RESID 108 (T): CB 69.319 69.319 70.497 -1.178 RESID 108 (T): H 8.446 8.446 8.669 -0.223 RESID 109 (T): N 118.655 118.655 118.411 0.244 RESID 109 (T): C 171.625 171.625 172.543 -0.918 RESID 109 (T): CA 56.810 56.810 60.947 -4.136 RESID 109 (T): H 7.548 7.548 8.328 -0.780 RESID 112 (D): N 116.796 116.796 116.763 0.033 RESID 112 (D): C 175.490 175.490 174.644 0.846 RESID 112 (D): CA 53.884 53.884 53.466 0.418 RESID 112 (D): CB 37.662 37.662 40.733 -3.071 RESID 112 (D): H 8.995 8.995 8.208 0.787 RESID 113 (N): N 117.801 117.801 118.897 -1.096 RESID 113 (N): C 175.702 175.702 176.044 -0.342 RESID 113 (N): CA 50.736 50.736 54.469 -3.733 RESID 113 (N): CB 39.348 39.348 38.728 0.619 RESID 113 (N): H 8.410 8.410 8.116 0.294 RESID 114 (G): N 107.744 107.744 110.866 -3.122 RESID 114 (G): C 171.979 171.979 174.186 -2.207 RESID 114 (G): CA 44.794 44.794 44.743 0.051 RESID 114 (G): H 8.557 8.557 8.570 -0.013 RESID 115 (F): N 119.554 119.554 121.509 -1.955 RESID 115 (F): C 176.192 176.192 174.030 2.162 RESID 115 (F): CA 57.490 57.490 58.688 -1.198 RESID 115 (F): CB 39.081 39.081 38.692 0.389 RESID 115 (F): H 8.607 8.607 8.518 0.089 RESID 116 (N): N 120.356 120.356 122.123 -1.767 RESID 116 (N): C 175.407 175.407 174.938 0.469 RESID 116 (N): CA 50.071 50.071 52.518 -2.447 RESID 116 (N): CB 37.041 37.041 41.479 -4.438 RESID 116 (N): H 8.240 8.240 8.006 0.234 RESID 117 (D): N 117.610 117.610 121.345 -3.735 RESID 117 (D): C 178.298 178.298 178.286 0.012 RESID 117 (D): CA 57.348 57.348 57.929 -0.581 RESID 117 (D): CB 38.548 38.548 40.454 -1.906 RESID 117 (D): H 8.460 8.460 8.782 -0.322 RESID 118 (H): N 118.493 118.493 118.038 0.455 RESID 118 (H): C 177.821 177.821 177.587 0.234 RESID 118 (H): CA 56.766 56.766 58.881 -2.115 RESID 118 (H): CB 26.727 26.727 29.856 -3.129 RESID 118 (H): H 8.185 8.185 8.267 -0.082 RESID 119 (G): N 107.937 107.937 107.442 0.495 RESID 119 (G): C 175.082 175.082 176.083 -1.001 RESID 119 (G): CA 46.612 46.612 46.870 -0.258 RESID 119 (G): H 8.788 8.788 8.728 0.060 RESID 120 (K): N 122.898 122.898 122.856 0.042 RESID 120 (K): C 181.612 181.612 179.555 2.057 RESID 120 (K): CA 58.717 58.717 59.392 -0.674 RESID 120 (K): CB 30.656 30.656 32.627 -1.971 RESID 120 (K): H 8.890 8.890 8.493 0.397 RESID 121 (E): N 120.995 120.995 118.882 2.113 RESID 121 (E): C 177.327 177.327 176.938 0.389 RESID 121 (E): CA 57.653 57.653 58.373 -0.720 RESID 121 (E): CB 27.730 27.730 29.540 -1.810 RESID 121 (E): H 8.234 8.234 7.869 0.365 RESID 122 (A): N 119.811 119.811 120.052 -0.241 RESID 122 (A): C 176.500 176.500 177.663 -1.163 RESID 122 (A): CA 51.042 51.042 52.197 -1.155 RESID 122 (A): CB 16.710 16.710 19.900 -3.190 RESID 122 (A): H 7.259 7.259 7.523 -0.264 RESID 123 (G): N 103.863 103.863 105.363 -1.500 RESID 123 (G): C 175.082 175.082 173.107 1.975 RESID 123 (G): CA 44.264 44.264 44.825 -0.561 RESID 123 (G): H 7.745 7.745 7.890 -0.145 RESID 124 (L): N 123.722 123.722 120.848 2.874 RESID 124 (L): C 176.293 176.293 175.451 0.842 RESID 124 (L): CA 53.269 53.269 55.177 -1.908 RESID 124 (L): CB 38.016 38.016 42.495 -4.479 RESID 124 (L): H 7.461 7.461 7.915 -0.454 RESID 125 (S): N 114.112 114.112 122.486 -8.374 RESID 125 (S): C 173.250 173.250 174.173 -0.923 RESID 125 (S): CA 57.259 57.259 58.282 -1.023 RESID 125 (S): CB 65.684 65.684 64.636 1.048 RESID 125 (S): H 8.809 8.809 8.674 0.135 RESID 126 (D): N 117.817 117.817 121.443 -3.626 RESID 126 (D): C 174.107 174.107 176.823 -2.716 RESID 126 (D): CA 54.593 54.593 55.927 -1.334 RESID 126 (D): CB 38.726 38.726 39.469 -0.743 RESID 126 (D): H 9.035 9.035 8.083 0.952 RESID 127 (L): N 120.160 120.160 121.667 -1.507 RESID 127 (L): C 176.726 176.726 174.768 1.958 RESID 127 (L): CA 54.371 54.371 55.464 -1.093 RESID 127 (L): CB 40.322 40.322 41.058 -0.736 RESID 127 (L): H 8.109 8.109 8.625 -0.516 RESID 128 (S): N 120.909 120.909 115.273 5.636 RESID 128 (S): C 172.038 172.038 172.206 -0.168 RESID 128 (S): CA 57.120 57.120 57.617 -0.497 RESID 128 (S): CB 64.353 64.353 65.890 -1.537 RESID 128 (S): H 9.499 9.499 7.673 1.826 RESID 129 (L): N 122.260 122.260 124.141 -1.881 RESID 129 (L): C 176.411 176.411 174.920 1.491 RESID 129 (L): CA 53.839 53.839 54.832 -0.993 RESID 129 (L): CB 42.539 42.539 44.557 -2.018 RESID 129 (L): H 8.182 8.182 8.559 -0.377 RESID 130 (K): N 122.490 122.490 125.841 -3.351 RESID 130 (K): C 176.754 176.754 176.415 0.339 RESID 130 (K): CA 55.042 55.042 56.267 -1.225 RESID 130 (K): CB 32.518 32.518 33.366 -0.848 RESID 130 (K): H 7.536 7.536 8.197 -0.661 RESID 131 (D): N 123.217 123.217 123.410 -0.193 RESID 131 (D): C 175.998 175.998 175.824 0.174 RESID 131 (D): CA 54.460 54.460 54.120 0.340 RESID 131 (D): CB 40.233 40.233 41.504 -1.271 RESID 131 (D): H 8.782 8.782 8.523 0.259 RESID 132 (S): N 115.445 115.445 116.521 -1.076 RESID 132 (S): C 171.920 171.920 173.451 -1.531 RESID 132 (S): CA 55.790 55.790 56.316 -0.526 RESID 132 (S): CB 64.087 64.087 63.033 1.054 RESID 132 (S): H 9.016 9.016 8.486 0.530 RESID 133 (W): N 124.389 124.389 123.480 0.909 RESID 133 (W): C 178.243 178.243 174.627 3.616 RESID 133 (W): CA 55.309 55.309 54.505 0.804 RESID 133 (W): CB 31.401 31.401 31.921 -0.520 RESID 133 (W): H 7.896 7.896 7.492 0.404 RESID 134 (G): N 107.658 107.658 107.662 -0.004 RESID 134 (G): C 171.123 171.123 172.038 -0.915 RESID 134 (G): CA 44.750 44.750 44.765 -0.015 RESID 134 (G): H 8.896 8.896 8.390 0.506 RESID 135 (A): N 122.244 122.244 122.742 -0.498 RESID 135 (A): C 174.875 174.875 176.678 -1.803 RESID 135 (A): CA 51.141 51.141 51.433 -0.292 RESID 135 (A): CB 19.306 19.306 20.423 -1.117 RESID 135 (A): H 8.946 8.946 8.300 0.646 RESID 136 (A): N 118.579 118.579 121.980 -3.401 RESID 136 (A): C 175.434 175.434 175.663 -0.229 RESID 136 (A): CA 49.494 49.494 51.517 -2.023 RESID 136 (A): CB 23.207 23.207 21.529 1.678 RESID 136 (A): H 8.111 8.111 7.904 0.207 RESID 137 (G): N 105.005 105.005 108.547 -3.542 RESID 137 (G): C 171.300 171.300 173.826 -2.526 RESID 137 (G): CA 43.182 43.182 44.741 -1.559 RESID 137 (G): H 8.933 8.933 8.060 0.873 RESID 138 (Q): N 115.695 115.695 123.798 -8.103 RESID 138 (Q): CA 53.263 53.263 54.303 -1.040 RESID 138 (Q): H 8.559 8.559 8.052 0.507 RESID 140 (G): N 110.307 110.307 115.474 -5.167 RESID 140 (G): C 171.329 171.329 170.505 0.824 RESID 140 (G): CA 44.617 44.617 44.432 0.185 RESID 140 (G): H 7.936 7.936 7.950 -0.014 RESID 141 (V): N 112.233 112.233 117.777 -5.544 RESID 141 (V): C 171.979 171.979 173.467 -1.488 RESID 141 (V): CA 59.914 59.914 60.005 -0.091 RESID 141 (V): CB 33.937 33.937 36.346 -2.409 RESID 141 (V): H 8.646 8.646 8.371 0.275 RESID 142 (D): N 122.520 122.520 125.347 -2.827 RESID 142 (D): C 175.259 175.259 174.832 0.427 RESID 142 (D): CA 51.711 51.711 52.073 -0.362 RESID 142 (D): CB 43.780 43.780 44.050 -0.270 RESID 142 (D): H 7.402 7.402 8.715 -1.313 RESID 143 (Y): N 122.331 122.331 118.553 3.778 RESID 143 (Y): C 173.870 173.870 175.278 -1.408 RESID 143 (Y): CA 54.948 54.948 55.834 -0.886 RESID 143 (Y): CB 40.765 40.765 40.805 -0.040 RESID 143 (Y): H 9.396 9.396 8.787 0.609 RESID 144 (L): N 130.341 130.341 125.468 4.873 RESID 144 (L): C 174.786 174.786 175.752 -0.966 RESID 144 (L): CA 55.524 55.524 54.830 0.694 RESID 144 (L): CB 40.677 40.677 41.307 -0.630 RESID 144 (L): H 8.313 8.313 8.995 -0.682 RESID 145 (I): N 124.602 124.602 123.354 1.248 RESID 145 (I): C 177.593 177.593 174.559 3.034 RESID 145 (I): CA 60.097 60.097 62.078 -1.981 RESID 145 (I): CB 36.864 36.864 39.871 -3.007 RESID 145 (I): H 8.809 8.809 7.946 0.863 RESID 146 (N): N 118.348 118.348 121.714 -3.366 RESID 146 (N): CA 51.318 51.318 53.458 -2.140 RESID 146 (N): CB 36.952 36.952 37.877 -0.925 RESID 146 (N): H 8.362 8.362 8.642 -0.280 RESID 147 (R): N 113.940 113.940 119.690 -5.750 RESID 147 (R): C 176.470 176.470 175.688 0.782 RESID 147 (R): CA 58.584 58.584 59.575 -0.991 RESID 147 (R): CB 28.705 28.705 29.072 -0.367 RESID 147 (R): H 8.072 8.072 8.436 -0.364 RESID 148 (D): N 112.938 112.938 119.704 -6.766 RESID 148 (D): C 174.373 174.373 174.164 0.209 RESID 148 (D): CA 54.327 54.327 53.257 1.070 RESID 148 (D): CB 42.628 42.628 42.706 -0.078 RESID 148 (D): H 7.668 7.668 8.339 -0.671 RESID 149 (W): N 116.148 116.148 117.124 -0.976 RESID 149 (W): C 175.574 175.574 174.878 0.696 RESID 149 (W): CA 55.486 55.486 56.073 -0.587 RESID 149 (W): CB 31.720 31.720 30.804 0.916 RESID 149 (W): H 7.788 7.788 7.470 0.318 RESID 150 (L): N 118.106 118.106 118.316 -0.210 RESID 150 (L): C 175.141 175.141 175.723 -0.582 RESID 150 (L): CA 52.155 52.155 54.189 -2.034 RESID 150 (L): CB 44.401 44.401 45.396 -0.995 RESID 150 (L): H 9.306 9.306 9.186 0.120 RESID 151 (V): N 115.211 115.211 119.141 -3.930 RESID 151 (V): C 173.524 173.524 173.524 0.000 RESID 151 (V): CA 59.299 59.299 60.149 -0.850 RESID 151 (V): CB 33.849 33.849 35.661 -1.812 RESID 151 (V): H 9.293 9.293 8.754 0.539 RESID 152 (N): N 124.526 124.526 126.777 -2.251 RESID 152 (N): CA 51.755 51.755 52.805 -1.050 RESID 152 (N): CB 42.628 42.628 43.208 -0.580 RESID 152 (N): H 8.893 8.893 9.177 -0.284 RESID 153 (M): N 118.533 118.533 124.287 -5.754 RESID 153 (M): C 173.987 173.987 173.793 0.194 RESID 153 (M): CA 54.017 54.017 54.286 -0.269 RESID 153 (M): CB 36.243 36.243 36.522 -0.279 RESID 153 (M): H 8.003 8.003 9.056 -1.053 RESID 154 (S): N 113.225 113.225 119.444 -6.219 RESID 154 (S): C 172.120 172.120 172.306 -0.186 RESID 154 (S): CA 56.550 56.550 57.660 -1.110 RESID 154 (S): CB 64.619 64.619 66.090 -1.471 RESID 154 (S): H 9.191 9.191 9.188 0.003 RESID 155 (V): N 119.543 119.543 114.768 4.775 RESID 155 (V): C 173.973 173.973 174.057 -0.084 RESID 155 (V): CA 59.382 59.382 61.027 -1.645 RESID 155 (V): H 9.190 9.190 7.917 1.273 RESID 156 (W): N 124.596 124.596 118.917 5.679 RESID 156 (W): C 175.237 175.237 175.817 -0.580 RESID 156 (W): CA 53.263 53.263 57.271 -4.008 RESID 156 (W): CB 33.228 33.228 32.264 0.964 RESID 156 (W): H 9.883 9.883 8.714 1.169 RESID 160 (I): N 123.211 123.211 119.440 3.771 RESID 160 (I): C 173.545 173.545 173.927 -0.382 RESID 160 (I): CA 60.269 60.269 60.716 -0.447 RESID 160 (I): H 7.948 7.948 8.366 -0.417 RESID 161 (D): N 128.357 128.357 127.701 0.656 RESID 161 (D): CA 52.421 52.421 54.175 -1.754 RESID 161 (D): CB 41.830 41.830 41.629 0.201 RESID 161 (D): H 8.302 8.302 8.548 -0.246 RESID 162 (T): N 117.472 117.472 119.055 -1.583 RESID 162 (T): CA 57.259 57.259 61.526 -4.268 RESID 162 (T): CB 68.167 68.167 72.739 -4.572 RESID 162 (T): H 8.788 8.788 8.324 0.464 RESID 163 (T): N 120.189 120.189 119.244 0.945 RESID 163 (T): CA 60.629 60.629 60.902 -0.273 RESID 163 (T): CB 68.278 68.278 72.514 -4.237 RESID 163 (T): H 8.429 8.429 8.180 0.249 RESID 164 (A): N 127.991 127.991 124.599 3.392 RESID 164 (A): C 174.993 174.993 174.842 0.151 RESID 164 (A): CA 49.190 49.190 50.919 -1.729 RESID 164 (A): CB 18.951 18.951 22.254 -3.303 RESID 164 (A): H 9.428 9.428 8.834 0.594 RESID 165 (N): N 122.214 122.214 122.841 -0.627 RESID 165 (N): C 173.047 173.047 172.968 0.079 RESID 165 (N): CA 51.141 51.141 52.422 -1.282 RESID 165 (N): CB 40.056 40.056 41.642 -1.586 RESID 165 (N): H 9.216 9.216 8.761 0.455 RESID 166 (Y): N 116.330 116.330 119.943 -3.613 RESID 166 (Y): C 172.260 172.260 173.809 -1.549 RESID 166 (Y): CA 55.397 55.397 55.492 -0.095 RESID 166 (Y): CB 37.662 37.662 39.959 -2.297 RESID 166 (Y): H 7.816 7.816 7.715 0.101 RESID 167 (K): N 117.734 117.734 121.022 -3.288 RESID 167 (K): C 174.760 174.760 174.576 0.184 RESID 167 (K): CA 53.751 53.751 54.836 -1.085 RESID 167 (K): CB 34.381 34.381 36.987 -2.606 RESID 167 (K): H 9.100 9.100 8.796 0.304 RESID 168 (L): N 121.623 121.623 117.693 3.930 RESID 168 (L): C 177.877 177.877 178.597 -0.720 RESID 168 (L): CA 52.509 52.509 55.102 -2.593 RESID 168 (L): CB 42.894 42.894 42.266 0.628 RESID 168 (L): H 8.372 8.372 8.390 -0.018 RESID 169 (G): N 119.264 119.264 108.683 10.581 RESID 169 (G): C 175.602 175.602 175.208 0.394 RESID 169 (G): CA 46.257 46.257 46.810 -0.553 RESID 169 (G): H 9.603 9.603 9.263 0.340 RESID 170 (G): N 104.659 104.659 107.438 -2.779 RESID 170 (G): C 172.570 172.570 173.553 -0.983 RESID 170 (G): CA 44.040 44.040 44.581 -0.541 RESID 170 (G): H 8.381 8.381 8.412 -0.031 RESID 171 (A): N 123.570 123.570 122.832 0.738 RESID 171 (A): C 177.569 177.569 176.263 1.306 RESID 171 (A): CA 49.893 49.893 50.864 -0.971 RESID 171 (A): CB 18.330 18.330 20.735 -2.405 RESID 171 (A): H 7.650 7.650 7.681 -0.031 RESID 172 (Q): N 124.057 124.057 121.344 2.713 RESID 172 (Q): C 174.869 174.869 175.079 -0.210 RESID 172 (Q): CA 56.018 56.018 54.602 1.416 RESID 172 (Q): CB 28.173 28.173 29.195 -1.022 RESID 172 (Q): H 8.840 8.840 8.570 0.270 RESID 173 (Q): N 124.328 124.328 123.530 0.798 RESID 173 (Q): C 174.953 174.953 173.952 1.001 RESID 173 (Q): CA 52.155 52.155 55.686 -3.531 RESID 173 (Q): CB 29.415 29.415 29.671 -0.256 RESID 173 (Q): H 9.023 9.023 8.376 0.647 RESID 174 (H): N 115.629 115.629 113.017 2.612 RESID 174 (H): C 173.103 173.103 173.046 0.057 RESID 174 (H): CA 53.446 53.446 54.840 -1.394 RESID 174 (H): CB 29.681 29.681 31.324 -1.643 RESID 174 (H): H 8.227 8.227 7.901 0.326 RESID 175 (D): N 120.615 120.615 123.998 -3.383 RESID 175 (D): C 175.013 175.013 175.456 -0.443 RESID 175 (D): CA 52.731 52.731 53.237 -0.506 RESID 175 (D): CB 45.111 45.111 43.929 1.182 RESID 175 (D): H 8.964 8.964 8.516 0.448 RESID 176 (S): N 118.175 118.175 120.743 -2.568 RESID 176 (S): C 173.496 173.496 174.167 -0.671 RESID 176 (S): CA 57.697 57.697 57.220 0.477 RESID 176 (S): CB 62.757 62.757 63.643 -0.886 RESID 176 (S): H 9.137 9.137 8.709 0.428 RESID 177 (V): N 123.737 123.737 127.108 -3.371 RESID 177 (V): C 173.398 173.398 175.021 -1.623 RESID 177 (V): CA 60.277 60.277 63.282 -3.005 RESID 177 (V): CB 32.518 32.518 29.715 2.803 RESID 177 (V): H 8.492 8.492 8.360 0.132 RESID 178 (R): N 127.628 127.628 125.670 1.958 RESID 178 (R): C 175.097 175.097 174.657 0.440 RESID 178 (R): CA 54.017 54.017 55.419 -1.402 RESID 178 (R): CB 29.149 29.149 31.709 -2.561 RESID 178 (R): H 8.513 8.513 7.953 0.560 RESID 182 (W): N 115.616 115.616 115.441 0.175 RESID 182 (W): C 176.613 176.613 173.907 2.706 RESID 182 (W): CA 55.228 55.228 55.403 -0.175 RESID 182 (W): CB 31.809 31.809 31.142 0.667 RESID 182 (W): H 7.491 7.491 7.932 -0.441 RESID 183 (V): N 121.618 121.618 112.689 8.929 RESID 183 (V): CA 58.628 58.628 60.399 -1.771 RESID 183 (V): CB 32.696 32.696 35.499 -2.803 RESID 183 (V): H 9.372 9.372 8.187 1.185 RESID 185 (M): N 129.032 129.032 128.523 0.509 RESID 185 (M): C 172.186 172.186 173.869 -1.683 RESID 185 (M): CA 53.091 53.091 54.419 -1.328 RESID 185 (M): CB 33.405 33.405 35.183 -1.778 RESID 185 (M): H 9.615 9.615 8.628 0.987 RESID 186 (F): N 124.085 124.085 126.795 -2.710 RESID 186 (F): C 174.816 174.816 173.370 1.446 RESID 186 (F): CA 55.131 55.131 56.971 -1.839 RESID 186 (F): CB 40.588 40.588 42.464 -1.875 RESID 186 (F): H 7.976 7.976 8.963 -0.987 RESID 187 (S): N 116.369 116.369 120.722 -4.353 RESID 187 (S): C 171.305 171.305 171.888 -0.583 RESID 187 (S): CA 57.348 57.348 57.389 -0.041 RESID 187 (S): CB 66.127 66.127 65.612 0.515 RESID 187 (S): H 9.355 9.355 9.089 0.266 RESID 188 (A): N 119.248 119.248 121.287 -2.039 RESID 188 (A): C 175.996 175.996 175.854 0.142 RESID 188 (A): CA 49.085 49.085 49.969 -0.885 RESID 188 (A): CB 21.079 21.079 21.589 -0.510 RESID 188 (A): H 8.300 8.300 8.245 0.055 RESID 189 (G): N 104.914 104.914 105.190 -0.276 RESID 189 (G): C 170.650 170.650 171.613 -0.963 RESID 189 (G): CA 44.046 44.046 45.994 -1.948 RESID 189 (G): H 9.235 9.235 8.657 0.578 RESID 190 (Y): N 121.149 121.149 120.312 0.837 RESID 190 (Y): C 173.608 173.608 173.695 -0.087 RESID 190 (Y): CA 55.131 55.131 57.075 -1.944 RESID 190 (Y): CB 42.362 42.362 43.261 -0.899 RESID 190 (Y): H 8.865 8.865 8.438 0.427 RESID 191 (R): N 125.697 125.697 122.352 3.345 RESID 191 (R): CA 53.529 53.529 54.944 -1.415 RESID 191 (R): CB 29.947 29.947 31.611 -1.664 RESID 191 (R): H 7.469 7.469 7.789 -0.320 N HA C CA CB H RESID 3 (E): -6.683 ----- 0.146 -1.359 -1.841 -1.072 RESID 4 (A): -2.799 ----- 1.080 -1.623 -0.404 0.312 RESID 5 (G): 0.221 ----- -0.664 -1.667 ----- 1.011 RESID 6 (E): -0.643 ----- -1.729 0.533 1.195 0.262 RESID 7 (F): 6.575 ----- 0.793 -1.536 1.093 1.352 RESID 8 (F): -3.611 ----- -1.601 -1.629 -0.363 -0.126 RESID 9 (M): -8.165 ----- 0.615 -2.114 1.090 0.090 RESID 10 (R): -3.705 ----- 1.685 -0.962 -2.546 -0.474 RESID 11 (A): -4.167 ----- 0.304 -0.008 -0.917 0.911 RESID 12 (G): -2.762 ----- -0.065 -0.134 ----- -0.114 RESID 13 (S): 0.560 ----- 0.487 -1.165 -0.996 0.176 RESID 14 (A): -3.388 ----- ----- -1.986 -0.646 0.791 RESID 15 (T): -0.918 ----- 1.443 -1.976 0.794 1.054 RESID 16 (V): 0.387 ----- -0.638 -1.120 -1.107 0.651 RESID 17 (R): 1.383 ----- -1.687 -1.136 0.499 1.252 RESID 19 (T): -0.077 ----- ----- -0.110 -0.117 0.216 RESID 20 (E): -5.075 ----- 0.384 0.489 -1.518 -0.096 RESID 21 (G): 0.045 ----- -0.994 -0.537 ----- 0.752 RESID 22 (A): -1.468 ----- 0.924 -2.512 -1.467 -0.107 RESID 23 (G): 0.775 ----- -0.233 -0.384 ----- 0.186 RESID 24 (G): -1.377 ----- 0.053 -1.617 ----- -0.259 RESID 25 (T): 0.420 ----- 0.942 -0.276 -1.656 0.026 RESID 26 (L): -0.647 ----- 0.803 -0.428 -2.699 0.592 RESID 27 (G): -0.324 ----- 0.744 -0.457 ----- 0.002 RESID 28 (S): 2.839 ----- ----- 0.045 -1.139 0.097 RESID 29 (L): -1.057 ----- 0.003 -1.450 -2.180 0.389 RESID 30 (G): -0.124 ----- -0.056 -0.124 ----- -0.656 RESID 31 (G): -0.198 ----- 0.560 -0.638 ----- 0.203 RESID 32 (F): -4.044 ----- 1.652 -1.350 -0.801 -0.423 RESID 33 (S): -2.581 ----- 1.302 -1.664 -1.354 0.597 RESID 34 (V): 1.270 ----- ----- -2.120 1.203 -0.037 RESID 35 (T): -6.226 ----- ----- -1.250 -1.075 0.053 RESID 36 (N): -5.269 ----- ----- -2.010 -1.676 0.396 RESID 37 (N): -6.045 ----- ----- 1.227 2.731 -0.071 RESID 38 (T): 6.881 ----- ----- -1.752 0.887 -0.397 RESID 40 (L): 0.581 ----- ----- -0.799 -1.908 -0.863 RESID 41 (G): 3.467 ----- -1.297 -1.887 ----- 0.814 RESID 42 (L): -2.060 ----- -0.052 -2.201 -1.504 0.310 RESID 43 (T): -3.290 ----- 0.528 -2.133 -2.068 0.076 RESID 44 (F): -2.733 ----- -1.526 0.326 -0.562 0.139 RESID 45 (T): -2.589 ----- -3.043 -1.469 -3.202 -1.245 RESID 46 (Y): -0.517 ----- 0.185 -3.197 0.315 -0.248 RESID 47 (M): 3.584 ----- -1.265 -6.781 -5.225 -0.731 RESID 48 (A): 2.308 ----- 1.420 1.440 -3.613 0.076 RESID 49 (T): -7.240 ----- -0.928 -3.025 -0.170 0.258 RESID 50 (D): -6.376 ----- -0.422 0.234 -0.465 -0.098 RESID 51 (N): -2.594 ----- -1.787 0.706 0.443 -0.044 RESID 52 (I): 0.174 ----- 0.953 -0.894 -2.839 -0.104 RESID 53 (G): 4.086 ----- -1.036 -0.492 ----- -0.035 RESID 54 (V): -1.975 ----- -0.428 0.310 -2.668 0.176 RESID 55 (E): 0.020 ----- -0.977 -0.944 2.419 -0.050 RESID 56 (L): 0.668 ----- 0.198 -2.051 -0.510 -0.040 RESID 57 (L): -0.066 ----- 0.376 -0.988 -1.266 0.806 RESID 58 (A): -2.470 ----- -1.772 -2.075 -1.760 0.767 RESID 59 (A): -2.748 ----- -0.268 -1.709 -1.311 -1.237 RESID 60 (T): -8.698 ----- -2.460 -2.219 -5.062 -0.272 RESID 62 (F): 2.863 ----- -0.231 0.180 -1.968 -0.207 RESID 63 (R): 0.512 ----- -0.468 -1.939 0.063 -0.811 RESID 64 (H): 1.370 ----- ----- -3.683 ----- 0.405 RESID 66 (I): 1.094 ----- -1.004 -2.128 -0.435 1.096 RESID 67 (G): 0.063 ----- -0.382 -0.332 ----- 0.239 RESID 68 (T): -10.615 ----- 2.752 -2.571 0.439 -0.806 RESID 69 (R): -0.090 ----- 1.459 1.139 -1.957 -0.029 RESID 70 (A): -7.051 ----- 0.961 -1.041 -0.121 -0.421 RESID 71 (T): -0.823 ----- -0.017 -1.207 0.999 -0.348 RESID 72 (G): 0.520 ----- 1.752 -1.965 ----- 0.063 RESID 73 (D): 1.068 ----- 2.553 0.607 -2.688 0.783 RESID 74 (I): -2.486 ----- 0.143 -2.232 5.213 1.087 RESID 75 (A): -2.211 ----- ----- -0.473 -0.382 0.169 RESID 76 (T): -0.040 ----- -0.256 -1.357 0.230 0.099 RESID 77 (V): -7.795 ----- 1.244 -3.209 -2.168 0.277 RESID 78 (H): -6.355 ----- -0.262 -1.351 -1.346 -0.661 RESID 79 (H): -5.910 ----- -1.396 -1.361 2.920 -0.736 RESID 80 (L): -3.384 ----- 2.241 -2.195 3.527 0.222 RESID 83 (T): 3.207 ----- -2.312 0.305 -0.075 -0.695 RESID 84 (L): 10.599 ----- -0.626 -1.737 0.850 0.893 RESID 85 (M): 0.899 ----- 1.064 -1.645 -3.108 0.603 RESID 86 (A): 2.276 ----- 0.877 -0.448 -2.592 0.126 RESID 87 (Q): -7.998 ----- 1.184 -1.422 2.183 0.455 RESID 88 (W): -8.826 ----- 0.787 -1.307 -2.921 0.011 RESID 89 (Y): 3.178 ----- 3.091 -1.334 ----- 0.872 RESID 90 (F): -3.625 ----- 1.944 -0.350 -0.848 0.507 RESID 91 (G): 0.221 ----- 1.089 -0.296 ----- 1.633 RESID 92 (D): 0.976 ----- 0.997 -1.828 -1.955 0.263 RESID 93 (A): -5.250 ----- 2.009 0.073 -3.767 0.046 RESID 94 (S): 0.961 ----- 0.878 -0.482 -0.551 1.006 RESID 95 (S): 5.191 ----- ----- -1.943 -0.186 -0.926 RESID 96 (K): 3.223 ----- ----- -1.996 -2.324 0.368 RESID 97 (F): 0.920 ----- ----- -1.167 -0.602 0.061 RESID 98 (R): -1.521 ----- -1.230 -0.825 -0.953 -0.235 RESID 100 (Y): 5.490 ----- -0.029 -2.243 0.827 0.702 RESID 101 (V): -10.744 ----- -2.428 -3.258 -0.622 -0.312 RESID 102 (G): -3.201 ----- -0.967 -0.849 ----- -0.147 RESID 103 (A): 0.502 ----- 0.455 -2.266 0.142 0.981 RESID 104 (G): 0.969 ----- -0.324 1.379 ----- 0.030 RESID 105 (I): 2.378 ----- -1.554 -2.874 0.259 0.212 RESID 106 (N): 1.320 ----- -2.426 -0.108 0.019 0.602 RESID 107 (Y): 0.921 ----- -1.995 -4.156 1.629 -0.579 RESID 108 (T): -5.750 ----- -0.629 -0.739 -1.178 -0.223 RESID 109 (T): 0.244 ----- -0.918 -4.136 ----- -0.780 RESID 112 (D): 0.033 ----- 0.846 0.418 -3.071 0.787 RESID 113 (N): -1.096 ----- -0.342 -3.733 0.619 0.294 RESID 114 (G): -3.122 ----- -2.207 0.051 ----- -0.013 RESID 115 (F): -1.955 ----- 2.162 -1.198 0.389 0.089 RESID 116 (N): -1.767 ----- 0.469 -2.447 -4.438 0.234 RESID 117 (D): -3.735 ----- 0.012 -0.581 -1.906 -0.322 RESID 118 (H): 0.455 ----- 0.234 -2.115 -3.129 -0.082 RESID 119 (G): 0.495 ----- -1.001 -0.258 ----- 0.060 RESID 120 (K): 0.042 ----- 2.057 -0.674 -1.971 0.397 RESID 121 (E): 2.113 ----- 0.389 -0.720 -1.810 0.365 RESID 122 (A): -0.241 ----- -1.163 -1.155 -3.190 -0.264 RESID 123 (G): -1.500 ----- 1.975 -0.561 ----- -0.145 RESID 124 (L): 2.874 ----- 0.842 -1.908 -4.479 -0.454 RESID 125 (S): -8.374 ----- -0.923 -1.023 1.048 0.135 RESID 126 (D): -3.626 ----- -2.716 -1.334 -0.743 0.952 RESID 127 (L): -1.507 ----- 1.958 -1.093 -0.736 -0.516 RESID 128 (S): 5.636 ----- -0.168 -0.497 -1.537 1.826 RESID 129 (L): -1.881 ----- 1.491 -0.993 -2.018 -0.377 RESID 130 (K): -3.351 ----- 0.339 -1.225 -0.848 -0.661 RESID 131 (D): -0.193 ----- 0.174 0.340 -1.271 0.259 RESID 132 (S): -1.076 ----- -1.531 -0.526 1.054 0.530 RESID 133 (W): 0.909 ----- 3.616 0.804 -0.520 0.404 RESID 134 (G): -0.004 ----- -0.915 -0.015 ----- 0.506 RESID 135 (A): -0.498 ----- -1.803 -0.292 -1.117 0.646 RESID 136 (A): -3.401 ----- -0.229 -2.023 1.678 0.207 RESID 137 (G): -3.542 ----- -2.526 -1.559 ----- 0.873 RESID 138 (Q): -8.103 ----- ----- -1.040 ----- 0.507 RESID 140 (G): -5.167 ----- 0.824 0.185 ----- -0.014 RESID 141 (V): -5.544 ----- -1.488 -0.091 -2.409 0.275 RESID 142 (D): -2.827 ----- 0.427 -0.362 -0.270 -1.313 RESID 143 (Y): 3.778 ----- -1.408 -0.886 -0.040 0.609 RESID 144 (L): 4.873 ----- -0.966 0.694 -0.630 -0.682 RESID 145 (I): 1.248 ----- 3.034 -1.981 -3.007 0.863 RESID 146 (N): -3.366 ----- ----- -2.140 -0.925 -0.280 RESID 147 (R): -5.750 ----- 0.782 -0.991 -0.367 -0.364 RESID 148 (D): -6.766 ----- 0.209 1.070 -0.078 -0.671 RESID 149 (W): -0.976 ----- 0.696 -0.587 0.916 0.318 RESID 150 (L): -0.210 ----- -0.582 -2.034 -0.995 0.120 RESID 151 (V): -3.930 ----- 0.000 -0.850 -1.812 0.539 RESID 152 (N): -2.251 ----- ----- -1.050 -0.580 -0.284 RESID 153 (M): -5.754 ----- 0.194 -0.269 -0.279 -1.053 RESID 154 (S): -6.219 ----- -0.186 -1.110 -1.471 0.003 RESID 155 (V): 4.775 ----- -0.084 -1.645 ----- 1.273 RESID 156 (W): 5.679 ----- -0.580 -4.008 0.964 1.169 RESID 160 (I): 3.771 ----- -0.382 -0.447 ----- -0.417 RESID 161 (D): 0.656 ----- ----- -1.754 0.201 -0.246 RESID 162 (T): -1.583 ----- ----- -4.268 -4.572 0.464 RESID 163 (T): 0.945 ----- ----- -0.273 -4.237 0.249 RESID 164 (A): 3.392 ----- 0.151 -1.729 -3.303 0.594 RESID 165 (N): -0.627 ----- 0.079 -1.282 -1.586 0.455 RESID 166 (Y): -3.613 ----- -1.549 -0.095 -2.297 0.101 RESID 167 (K): -3.288 ----- 0.184 -1.085 -2.606 0.304 RESID 168 (L): 3.930 ----- -0.720 -2.593 0.628 -0.018 RESID 169 (G): 10.581 ----- 0.394 -0.553 ----- 0.340 RESID 170 (G): -2.779 ----- -0.983 -0.541 ----- -0.031 RESID 171 (A): 0.738 ----- 1.306 -0.971 -2.405 -0.031 RESID 172 (Q): 2.713 ----- -0.210 1.416 -1.022 0.270 RESID 173 (Q): 0.798 ----- 1.001 -3.531 -0.256 0.647 RESID 174 (H): 2.612 ----- 0.057 -1.394 -1.643 0.326 RESID 175 (D): -3.383 ----- -0.443 -0.506 1.182 0.448 RESID 176 (S): -2.568 ----- -0.671 0.477 -0.886 0.428 RESID 177 (V): -3.371 ----- -1.623 -3.005 2.803 0.132 RESID 178 (R): 1.958 ----- 0.440 -1.402 -2.561 0.560 RESID 182 (W): 0.175 ----- 2.706 -0.175 0.667 -0.441 RESID 183 (V): 8.929 ----- ----- -1.771 -2.803 1.185 RESID 185 (M): 0.509 ----- -1.683 -1.328 -1.778 0.987 RESID 186 (F): -2.710 ----- 1.446 -1.839 -1.875 -0.987 RESID 187 (S): -4.353 ----- -0.583 -0.041 0.515 0.266 RESID 188 (A): -2.039 ----- 0.142 -0.885 -0.510 0.055 RESID 189 (G): -0.276 ----- -0.963 -1.948 ----- 0.578 RESID 190 (Y): 0.837 ----- -0.087 -1.944 -0.899 0.427 RESID 191 (R): 3.345 ----- ----- -1.415 -1.664 -0.320 DATA CS_STAT_INFO N RMS: 3.872 ppm Count: 173 Average Difference: 1.002 +/- 3.751 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: 1.309 ppm Count: 151 Average Difference: 0.020 +/- 1.313 ppm DATA CS_STAT_INFO CA RMS: 1.711 ppm Count: 173 Average Difference: 1.191 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.982 ppm Count: 143 Average Difference: 0.941 +/- 1.751 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 173 Average Difference: -0.144 +/- 0.569 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 115.655 3.559 RESID 2 (H): C 171.081 171.081 173.309 -2.228 RESID 2 (H): CA 52.288 52.288 56.052 -3.764 RESID 2 (H): CB 23.296 23.296 29.327 -6.031 RESID 2 (H): H 8.422 8.422 7.710 0.712 RESID 3 (E): N 113.500 113.500 118.685 -5.185 RESID 3 (E): C 174.619 174.619 174.583 0.036 RESID 3 (E): CA 53.662 53.662 54.874 -1.212 RESID 3 (E): CB 29.415 29.415 31.473 -2.058 RESID 3 (E): H 6.642 6.642 8.045 -1.403 RESID 4 (A): N 120.680 120.680 122.708 -2.028 RESID 4 (A): C 178.439 178.439 178.110 0.329 RESID 4 (A): CA 52.376 52.376 54.101 -1.725 RESID 4 (A): CB 17.443 17.443 17.806 -0.363 RESID 4 (A): H 8.701 8.701 8.489 0.212 RESID 5 (G): N 112.786 112.786 112.096 0.690 RESID 5 (G): C 173.309 173.309 174.657 -1.348 RESID 5 (G): CA 43.553 43.553 44.870 -1.317 RESID 5 (G): H 9.294 9.294 8.636 0.658 RESID 6 (E): N 121.755 121.755 121.777 -0.022 RESID 6 (E): C 173.693 173.693 175.476 -1.783 RESID 6 (E): CA 56.018 56.018 56.839 -0.821 RESID 6 (E): CB 31.188 31.188 31.282 -0.094 RESID 6 (E): H 7.955 7.955 7.845 0.110 RESID 7 (F): N 124.802 124.802 121.759 3.043 RESID 7 (F): C 174.039 174.039 175.802 -1.763 RESID 7 (F): CA 54.333 54.333 56.974 -2.640 RESID 7 (F): CB 41.741 41.741 43.790 -2.049 RESID 7 (F): H 8.648 8.648 8.713 -0.065 RESID 8 (F): N 121.132 121.132 120.974 0.158 RESID 8 (F): C 171.861 171.861 173.672 -1.811 RESID 8 (F): CA 54.549 54.549 57.837 -3.288 RESID 8 (F): CB 40.677 40.677 44.151 -3.474 RESID 8 (F): H 8.574 8.574 9.250 -0.676 RESID 9 (M): N 120.391 120.391 125.340 -4.949 RESID 9 (M): C 174.166 174.166 174.171 -0.005 RESID 9 (M): CA 52.199 52.199 55.012 -2.813 RESID 9 (M): CB 37.307 37.307 36.065 1.242 RESID 9 (M): H 8.541 8.541 9.017 -0.476 RESID 10 (R): N 117.892 117.892 124.352 -6.460 RESID 10 (R): C 175.289 175.289 173.764 1.525 RESID 10 (R): CA 53.446 53.446 55.262 -1.816 RESID 10 (R): CB 31.366 31.366 35.211 -3.845 RESID 10 (R): H 8.357 8.357 9.101 -0.744 RESID 11 (A): N 119.664 119.664 125.988 -6.324 RESID 11 (A): C 176.057 176.057 175.769 0.288 RESID 11 (A): CA 49.632 49.632 50.661 -1.029 RESID 11 (A): CB 21.518 21.518 22.272 -0.754 RESID 11 (A): H 9.154 9.154 8.955 0.199 RESID 12 (G): N 106.262 106.262 110.502 -4.240 RESID 12 (G): C 172.068 172.068 172.375 -0.307 RESID 12 (G): CA 45.149 45.149 44.930 0.219 RESID 12 (G): H 8.655 8.655 8.892 -0.237 RESID 13 (S): N 116.893 116.893 115.477 1.416 RESID 13 (S): C 173.604 173.604 172.567 1.037 RESID 13 (S): CA 56.367 56.367 57.664 -1.297 RESID 13 (S): CB 64.087 64.087 65.216 -1.129 RESID 13 (S): H 8.644 8.644 7.516 1.128 RESID 14 (A): N 125.234 125.234 127.262 -2.028 RESID 14 (A): CA 49.627 49.627 51.582 -1.955 RESID 14 (A): CB 18.330 18.330 20.001 -1.671 RESID 14 (A): H 9.120 9.120 8.140 0.980 RESID 15 (T): N 121.303 121.303 120.911 0.392 RESID 15 (T): C 175.230 175.230 173.821 1.409 RESID 15 (T): CA 60.895 60.895 62.051 -1.156 RESID 15 (T): CB 70.029 70.029 68.751 1.278 RESID 15 (T): H 9.351 9.351 8.586 0.765 RESID 16 (V): N 126.781 126.781 123.268 3.513 RESID 16 (V): C 174.432 174.432 175.038 -0.606 RESID 16 (V): CA 60.806 60.806 61.516 -0.710 RESID 16 (V): CB 30.922 30.922 32.587 -1.665 RESID 16 (V): H 9.110 9.110 8.468 0.642 RESID 17 (R): N 129.806 129.806 127.410 2.396 RESID 17 (R): C 173.440 173.440 174.477 -1.037 RESID 17 (R): CA 51.407 51.407 52.868 -1.462 RESID 17 (R): CB 30.302 30.302 32.689 -2.387 RESID 17 (R): H 9.325 9.325 8.483 0.842 RESID 19 (T): N 114.402 114.402 114.371 0.031 RESID 19 (T): CA 61.022 61.022 64.620 -3.598 RESID 19 (T): CB 69.142 69.142 69.037 0.105 RESID 19 (T): H 8.021 8.021 8.403 -0.382 RESID 20 (E): N 123.598 123.598 119.050 4.548 RESID 20 (E): C 177.007 177.007 175.957 1.050 RESID 20 (E): CA 55.480 55.480 56.225 -0.745 RESID 20 (E): CB 28.794 28.794 31.592 -2.798 RESID 20 (E): H 8.601 8.601 8.041 0.560 RESID 21 (G): N 110.237 110.237 108.778 1.459 RESID 21 (G): C 174.077 174.077 174.155 -0.078 RESID 21 (G): CA 44.661 44.661 45.055 -0.394 RESID 21 (G): H 8.530 8.530 8.500 0.030 RESID 22 (A): N 123.476 123.476 124.315 -0.839 RESID 22 (A): C 178.158 178.158 178.937 -0.779 RESID 22 (A): CA 51.755 51.755 54.435 -2.680 RESID 22 (A): CB 17.778 17.778 19.476 -1.698 RESID 22 (A): H 8.279 8.279 10.319 -2.040 RESID 23 (G): N 107.265 107.265 105.778 1.487 RESID 23 (G): C 174.727 174.727 174.899 -0.172 RESID 23 (G): CA 44.440 44.440 45.880 -1.440 RESID 23 (G): H 8.452 8.452 9.682 -1.230 RESID 24 (G): N 108.306 108.306 108.773 -0.467 RESID 24 (G): C 174.786 174.786 173.360 1.426 RESID 24 (G): CA 44.440 44.440 45.843 -1.403 RESID 24 (G): H 8.221 8.221 8.141 0.080 RESID 25 (T): N 114.381 114.381 112.640 1.741 RESID 25 (T): C 175.170 175.170 175.380 -0.210 RESID 25 (T): CA 61.599 61.599 61.513 0.086 RESID 25 (T): CB 68.521 68.521 69.239 -0.718 RESID 25 (T): H 8.213 8.213 8.403 -0.190 RESID 26 (L): N 123.038 123.038 121.418 1.620 RESID 26 (L): C 177.918 177.918 176.600 1.318 RESID 26 (L): CA 54.682 54.682 55.204 -0.522 RESID 26 (L): CB 40.145 40.145 41.152 -1.007 RESID 26 (L): H 8.425 8.425 8.073 0.352 RESID 27 (G): N 108.786 108.786 106.917 1.869 RESID 27 (G): C 175.023 175.023 173.979 1.044 RESID 27 (G): CA 44.839 44.839 45.435 -0.596 RESID 27 (G): H 8.260 8.260 8.123 0.137 RESID 28 (S): N 116.175 116.175 118.961 -2.786 RESID 28 (S): CA 58.140 58.140 58.842 -0.702 RESID 28 (S): CB 62.846 62.846 63.873 -1.027 RESID 28 (S): H 8.330 8.330 8.544 -0.214 RESID 29 (L): N 122.260 122.260 121.751 0.509 RESID 29 (L): C 177.512 177.512 176.108 1.404 RESID 29 (L): CA 54.416 54.416 55.194 -0.778 RESID 29 (L): CB 40.322 40.322 43.827 -3.505 RESID 29 (L): H 8.157 8.157 8.139 0.018 RESID 30 (G): N 107.575 107.575 108.545 -0.970 RESID 30 (G): C 174.225 174.225 175.566 -1.341 RESID 30 (G): CA 44.528 44.528 44.863 -0.335 RESID 30 (G): H 8.144 8.144 8.370 -0.226 RESID 31 (G): N 107.996 107.996 107.451 0.545 RESID 31 (G): C 173.664 173.664 174.349 -0.685 RESID 31 (G): CA 44.218 44.218 45.021 -0.803 RESID 31 (G): H 8.044 8.044 8.176 -0.132 RESID 32 (F): N 119.248 119.248 120.488 -1.240 RESID 32 (F): C 175.495 175.495 174.726 0.769 RESID 32 (F): CA 56.373 56.373 55.954 0.419 RESID 32 (F): CB 39.258 39.258 40.573 -1.315 RESID 32 (F): H 8.181 8.181 7.724 0.457 RESID 33 (S): N 117.720 117.720 116.793 0.927 RESID 33 (S): C 173.368 173.368 171.813 1.555 RESID 33 (S): CA 55.746 55.746 58.630 -2.884 RESID 33 (S): CB 64.265 64.265 64.012 0.253 RESID 33 (S): H 8.771 8.771 8.717 0.054 RESID 34 (V): N 123.007 123.007 124.467 -1.460 RESID 34 (V): CA 59.426 59.426 60.061 -0.635 RESID 34 (V): CB 32.785 32.785 35.489 -2.704 RESID 34 (V): H 8.525 8.525 8.214 0.311 RESID 35 (T): N 115.459 115.459 120.004 -4.545 RESID 35 (T): CA 61.200 61.200 62.500 -1.300 RESID 35 (T): CB 69.851 69.851 68.800 1.051 RESID 35 (T): H 8.147 8.147 8.293 -0.146 RESID 36 (N): N 118.274 118.274 122.798 -4.524 RESID 36 (N): CA 51.407 51.407 53.291 -1.884 RESID 36 (N): CB 38.105 38.105 40.639 -2.534 RESID 36 (N): H 8.719 8.719 8.809 -0.090 RESID 37 (N): N 115.657 115.657 119.985 -4.328 RESID 37 (N): CA 54.865 54.865 52.767 2.098 RESID 37 (N): CB 44.312 44.312 39.612 4.699 RESID 37 (N): H 8.432 8.432 8.166 0.266 RESID 38 (T): N 122.444 122.444 115.143 7.301 RESID 38 (T): CA 61.288 61.288 62.239 -0.951 RESID 38 (T): CB 69.142 69.142 67.397 1.745 RESID 38 (T): H 8.095 8.095 8.524 -0.429 RESID 40 (L): N 120.457 120.457 119.064 1.393 RESID 40 (L): CA 54.327 54.327 55.425 -1.098 RESID 40 (L): CB 41.218 41.218 43.019 -1.801 RESID 40 (L): H 6.902 6.902 8.210 -1.308 RESID 41 (G): N 111.223 111.223 109.775 1.448 RESID 41 (G): C 171.034 171.034 171.881 -0.847 RESID 41 (G): CA 42.843 42.843 44.010 -1.167 RESID 41 (G): H 8.978 8.978 8.691 0.287 RESID 42 (L): N 122.123 122.123 117.916 4.207 RESID 42 (L): C 175.350 175.350 174.743 0.607 RESID 42 (L): CA 52.155 52.155 54.193 -2.038 RESID 42 (L): CB 45.377 45.377 45.977 -0.600 RESID 42 (L): H 8.679 8.679 8.422 0.257 RESID 43 (T): N 109.917 109.917 116.396 -6.479 RESID 43 (T): C 173.516 173.516 172.665 0.851 RESID 43 (T): CA 58.057 58.057 60.909 -2.852 RESID 43 (T): CB 70.029 70.029 71.537 -1.508 RESID 43 (T): H 8.792 8.792 8.952 -0.160 RESID 44 (F): N 118.699 118.699 121.457 -2.758 RESID 44 (F): C 173.917 173.917 173.085 0.832 RESID 44 (F): CA 55.480 55.480 55.774 -0.294 RESID 44 (F): CB 40.765 40.765 42.382 -1.617 RESID 44 (F): H 8.566 8.566 8.774 -0.208 RESID 45 (T): N 118.229 118.229 113.629 4.600 RESID 45 (T): C 170.886 170.886 172.321 -1.435 RESID 45 (T): CA 60.097 60.097 61.276 -1.179 RESID 45 (T): CB 68.433 68.433 72.011 -3.578 RESID 45 (T): H 7.903 7.903 9.135 -1.232 RESID 46 (Y): N 124.450 124.450 125.434 -0.984 RESID 46 (Y): C 174.254 174.254 174.027 0.227 RESID 46 (Y): CA 54.150 54.150 56.099 -1.949 RESID 46 (Y): CB 42.273 42.273 40.270 2.003 RESID 46 (Y): H 8.941 8.941 9.103 -0.162 RESID 47 (M): N 123.598 123.598 126.866 -3.268 RESID 47 (M): C 175.082 175.082 175.209 -0.127 RESID 47 (M): CA 50.425 50.425 55.936 -5.511 RESID 47 (M): CB 26.222 26.222 32.888 -6.665 RESID 47 (M): H 7.798 7.798 8.979 -1.181 RESID 48 (A): N 129.975 129.975 128.031 1.944 RESID 48 (A): C 178.568 178.568 176.825 1.743 RESID 48 (A): CA 53.305 53.305 51.869 1.436 RESID 48 (A): CB 17.712 17.712 19.829 -2.118 RESID 48 (A): H 8.717 8.717 8.675 0.042 RESID 49 (T): N 106.011 106.011 111.988 -5.977 RESID 49 (T): C 171.950 171.950 172.398 -0.448 RESID 49 (T): CA 57.786 57.786 60.579 -2.793 RESID 49 (T): CB 70.535 70.535 70.312 0.223 RESID 49 (T): H 8.072 8.072 7.617 0.455 RESID 50 (D): N 114.062 114.062 119.367 -5.305 RESID 50 (D): C 175.318 175.318 175.347 -0.029 RESID 50 (D): CA 54.776 54.776 54.228 0.548 RESID 50 (D): CB 39.790 39.790 40.190 -0.400 RESID 50 (D): H 8.390 8.390 8.570 -0.180 RESID 51 (N): N 111.850 111.850 113.506 -1.656 RESID 51 (N): C 171.684 171.684 173.267 -1.583 RESID 51 (N): CA 54.416 54.416 53.602 0.814 RESID 51 (N): CB 40.233 40.233 38.799 1.434 RESID 51 (N): H 7.887 7.887 7.908 -0.021 RESID 52 (I): N 118.929 118.929 120.761 -1.832 RESID 52 (I): C 175.495 175.495 175.323 0.172 RESID 52 (I): CA 59.648 59.648 60.518 -0.870 RESID 52 (I): CB 37.484 37.484 39.540 -2.056 RESID 52 (I): H 7.707 7.707 7.652 0.055 RESID 53 (G): N 114.998 114.998 113.924 1.074 RESID 53 (G): C 171.536 171.536 172.039 -0.503 RESID 53 (G): CA 42.932 42.932 43.591 -0.659 RESID 53 (G): H 8.678 8.678 8.639 0.039 RESID 54 (V): N 118.327 118.327 119.524 -1.197 RESID 54 (V): C 173.309 173.309 174.618 -1.309 RESID 54 (V): CA 59.648 59.648 61.308 -1.660 RESID 54 (V): CB 32.873 32.873 34.360 -1.487 RESID 54 (V): H 8.734 8.734 8.139 0.595 RESID 55 (E): N 126.907 126.907 127.523 -0.616 RESID 55 (E): C 173.575 173.575 174.415 -0.840 RESID 55 (E): CA 53.269 53.269 54.099 -0.829 RESID 55 (E): CB 34.727 34.727 32.369 2.358 RESID 55 (E): H 9.084 9.084 9.074 0.010 RESID 56 (L): N 126.739 126.739 124.359 2.380 RESID 56 (L): C 174.786 174.786 173.951 0.835 RESID 56 (L): CA 51.933 51.933 53.788 -1.855 RESID 56 (L): CB 45.022 45.022 44.541 0.481 RESID 56 (L): H 9.168 9.168 8.588 0.580 RESID 57 (L): N 127.189 127.189 127.518 -0.329 RESID 57 (L): C 174.579 174.579 174.778 -0.199 RESID 57 (L): CA 53.091 53.091 54.363 -1.272 RESID 57 (L): CB 43.160 43.160 42.895 0.265 RESID 57 (L): H 9.174 9.174 9.167 0.007 RESID 58 (A): N 125.061 125.061 126.387 -1.326 RESID 58 (A): C 172.925 172.925 175.091 -2.166 RESID 58 (A): CA 48.924 48.924 50.607 -1.683 RESID 58 (A): CB 21.079 21.079 22.642 -1.563 RESID 58 (A): H 9.435 9.435 8.815 0.620 RESID 59 (A): N 116.911 116.911 119.528 -2.617 RESID 59 (A): C 176.248 176.248 176.396 -0.148 RESID 59 (A): CA 50.071 50.071 52.056 -1.985 RESID 59 (A): CB 19.659 19.659 20.571 -0.912 RESID 59 (A): H 6.833 6.833 8.049 -1.216 RESID 60 (T): N 105.771 105.771 114.127 -8.356 RESID 60 (T): C 170.975 170.975 172.962 -1.987 RESID 60 (T): CA 59.515 59.515 61.445 -1.930 RESID 60 (T): CB 63.487 63.487 68.229 -4.742 RESID 60 (T): H 7.718 7.718 7.994 -0.276 RESID 62 (F): N 122.473 122.473 121.871 0.602 RESID 62 (F): C 174.934 174.934 174.636 0.298 RESID 62 (F): CA 56.721 56.721 55.740 0.981 RESID 62 (F): CB 39.613 39.613 42.561 -2.948 RESID 62 (F): H 8.251 8.251 8.048 0.203 RESID 63 (R): N 118.016 118.016 120.249 -2.233 RESID 63 (R): C 174.423 174.423 173.677 0.746 RESID 63 (R): CA 52.648 52.648 56.099 -3.451 RESID 63 (R): CB 31.898 31.898 34.156 -2.258 RESID 63 (R): H 7.378 7.378 8.791 -1.413 RESID 64 (H): N 120.040 120.040 125.427 -5.387 RESID 64 (H): CA 52.953 52.953 55.184 -2.231 RESID 64 (H): H 8.588 8.588 8.706 -0.118 RESID 66 (I): N 122.668 122.668 119.826 2.842 RESID 66 (I): C 175.141 175.141 175.020 0.121 RESID 66 (I): CA 57.963 57.963 60.854 -2.891 RESID 66 (I): CB 38.637 38.637 40.033 -1.396 RESID 66 (I): H 8.726 8.726 8.577 0.149 RESID 67 (G): N 114.948 114.948 116.890 -1.942 RESID 67 (G): C 172.570 172.570 173.658 -1.088 RESID 67 (G): CA 44.129 44.129 44.922 -0.793 RESID 67 (G): H 8.780 8.780 8.672 0.108 RESID 68 (T): N 106.079 106.079 114.850 -8.771 RESID 68 (T): C 175.574 175.574 172.963 2.611 RESID 68 (T): CA 58.672 58.672 61.510 -2.838 RESID 68 (T): CB 71.270 71.270 69.842 1.428 RESID 68 (T): H 7.431 7.431 7.499 -0.068 RESID 69 (R): N 122.303 122.303 121.106 1.197 RESID 69 (R): C 178.298 178.298 176.269 2.029 RESID 69 (R): CA 58.229 58.229 57.113 1.116 RESID 69 (R): CB 28.173 28.173 30.462 -2.289 RESID 69 (R): H 8.783 8.783 8.730 0.053 RESID 70 (A): N 117.681 117.681 124.310 -6.629 RESID 70 (A): C 179.281 179.281 178.000 1.281 RESID 70 (A): CA 53.269 53.269 54.075 -0.806 RESID 70 (A): CB 17.975 17.975 18.596 -0.622 RESID 70 (A): H 8.262 8.262 8.644 -0.382 RESID 71 (T): N 105.486 105.486 109.454 -3.968 RESID 71 (T): C 176.136 176.136 176.456 -0.320 RESID 71 (T): CA 60.895 60.895 62.375 -1.480 RESID 71 (T): CB 70.383 70.383 68.783 1.600 RESID 71 (T): H 7.473 7.473 7.606 -0.133 RESID 72 (G): N 111.099 111.099 110.076 1.023 RESID 72 (G): C 175.052 175.052 174.830 0.222 RESID 72 (G): CA 44.046 44.046 45.662 -1.616 RESID 72 (G): H 8.194 8.194 7.700 0.494 RESID 73 (D): N 121.919 121.919 118.923 2.996 RESID 73 (D): C 177.889 177.889 176.054 1.835 RESID 73 (D): CA 55.042 55.042 54.953 0.089 RESID 73 (D): CB 39.524 39.524 40.095 -0.571 RESID 73 (D): H 8.668 8.668 8.487 0.181 RESID 74 (I): N 117.113 117.113 113.845 3.268 RESID 74 (I): C 175.013 175.013 174.971 0.042 RESID 74 (I): CA 59.914 59.914 60.579 -0.665 RESID 74 (I): CB 41.297 41.297 39.337 1.960 RESID 74 (I): H 9.327 9.327 7.241 2.086 RESID 75 (A): N 121.329 121.329 120.629 0.700 RESID 75 (A): CA 50.425 50.425 50.404 0.021 RESID 75 (A): CB 21.523 21.523 20.429 1.094 RESID 75 (A): H 8.086 8.086 7.842 0.244 RESID 76 (T): N 116.168 116.168 115.823 0.345 RESID 76 (T): C 173.043 173.043 173.151 -0.108 RESID 76 (T): CA 60.540 60.540 63.228 -2.688 RESID 76 (T): CB 69.674 69.674 68.348 1.326 RESID 76 (T): H 8.539 8.539 8.069 0.470 RESID 77 (V): N 117.996 117.996 126.794 -8.798 RESID 77 (V): C 174.964 174.964 174.040 0.924 RESID 77 (V): CA 57.348 57.348 60.066 -2.718 RESID 77 (V): CB 34.026 34.026 35.542 -1.516 RESID 77 (V): H 8.578 8.578 8.008 0.570 RESID 78 (H): N 116.541 116.541 121.115 -4.574 RESID 78 (H): C 173.634 173.634 174.242 -0.608 RESID 78 (H): CA 52.825 52.825 55.113 -2.288 RESID 78 (H): CB 29.947 29.947 31.636 -1.689 RESID 78 (H): H 7.822 7.822 8.267 -0.445 RESID 79 (H): N 113.176 113.176 119.532 -6.356 RESID 79 (H): C 173.841 173.841 175.383 -1.542 RESID 79 (H): CA 54.416 54.416 55.139 -0.723 RESID 79 (H): CB 34.026 34.026 31.673 2.353 RESID 79 (H): H 7.912 7.912 8.329 -0.417 RESID 80 (L): N 118.153 118.153 120.390 -2.237 RESID 80 (L): C 177.821 177.821 176.069 1.752 RESID 80 (L): CA 50.159 50.159 51.069 -0.910 RESID 80 (L): CB 46.263 46.263 39.893 6.370 RESID 80 (L): H 8.205 8.205 7.981 0.224 RESID 83 (T): N 115.326 115.326 114.439 0.887 RESID 83 (T): C 171.362 171.362 173.153 -1.791 RESID 83 (T): CA 60.540 60.540 60.106 0.434 RESID 83 (T): CB 72.068 72.068 70.693 1.375 RESID 83 (T): H 7.688 7.688 8.079 -0.391 RESID 84 (L): N 129.848 129.848 124.007 5.841 RESID 84 (L): C 174.373 174.373 174.524 -0.151 RESID 84 (L): CA 52.421 52.421 53.882 -1.461 RESID 84 (L): CB 44.756 44.756 45.675 -0.919 RESID 84 (L): H 9.013 9.013 8.381 0.632 RESID 85 (M): N 121.374 121.374 121.321 0.053 RESID 85 (M): C 175.407 175.407 174.410 0.997 RESID 85 (M): CA 52.421 52.421 54.257 -1.835 RESID 85 (M): CB 34.558 34.558 37.569 -3.011 RESID 85 (M): H 9.823 9.823 8.989 0.834 RESID 86 (A): N 123.689 123.689 121.289 2.400 RESID 86 (A): C 176.205 176.205 176.273 -0.068 RESID 86 (A): CA 49.805 49.805 52.803 -2.998 RESID 86 (A): CB 18.951 18.951 19.383 -0.431 RESID 86 (A): H 9.080 9.080 8.323 0.757 RESID 87 (Q): N 116.548 116.548 117.315 -0.767 RESID 87 (Q): C 175.495 175.495 173.488 2.007 RESID 87 (Q): CA 53.358 53.358 55.714 -2.356 RESID 87 (Q): CB 34.292 34.292 32.743 1.549 RESID 87 (Q): H 9.061 9.061 8.488 0.573 RESID 88 (W): N 119.609 119.609 125.981 -6.372 RESID 88 (W): C 174.727 174.727 173.635 1.092 RESID 88 (W): CA 54.954 54.954 56.077 -1.123 RESID 88 (W): CB 30.479 30.479 32.150 -1.671 RESID 88 (W): H 8.893 8.893 8.770 0.123 RESID 89 (Y): N 124.849 124.849 124.526 0.323 RESID 89 (Y): C 176.382 176.382 173.409 2.973 RESID 89 (Y): CA 55.042 55.042 55.768 -0.726 RESID 89 (Y): H 8.815 8.815 8.150 0.665 RESID 90 (F): N 122.137 122.137 124.524 -2.387 RESID 90 (F): C 176.304 176.304 173.595 2.709 RESID 90 (F): CA 57.821 57.821 56.844 0.977 RESID 90 (F): CB 38.460 38.460 42.043 -3.583 RESID 90 (F): H 9.171 9.171 8.071 1.100 RESID 91 (G): N 108.961 108.961 114.034 -5.073 RESID 91 (G): C 172.748 172.748 172.193 0.555 RESID 91 (G): CA 44.331 44.331 45.119 -0.788 RESID 91 (G): H 9.342 9.342 7.837 1.505 RESID 92 (D): N 119.869 119.869 119.662 0.207 RESID 92 (D): C 175.968 175.968 175.992 -0.024 RESID 92 (D): CA 51.622 51.622 54.548 -2.926 RESID 92 (D): CB 41.563 41.563 41.646 -0.083 RESID 92 (D): H 8.612 8.612 8.481 0.131 RESID 93 (A): N 117.665 117.665 121.086 -3.421 RESID 93 (A): C 178.748 178.748 176.091 2.657 RESID 93 (A): CA 53.180 53.180 53.024 0.156 RESID 93 (A): CB 16.911 16.911 20.105 -3.194 RESID 93 (A): H 8.673 8.673 8.044 0.629 RESID 94 (S): N 115.062 115.062 114.775 0.287 RESID 94 (S): C 175.348 175.348 173.624 1.724 RESID 94 (S): CA 58.185 58.185 58.198 -0.013 RESID 94 (S): CB 62.757 62.757 63.099 -0.342 RESID 94 (S): H 8.902 8.902 8.262 0.640 RESID 95 (S): N 120.754 120.754 119.745 1.009 RESID 95 (S): CA 58.451 58.451 57.118 1.333 RESID 95 (S): CB 62.580 62.580 64.602 -2.022 RESID 95 (S): H 7.922 7.922 7.738 0.184 RESID 96 (K): N 120.924 120.924 119.505 1.419 RESID 96 (K): CA 54.599 54.599 56.474 -1.875 RESID 96 (K): CB 31.366 31.366 33.194 -1.828 RESID 96 (K): H 8.555 8.555 8.655 -0.100 RESID 97 (F): N 117.773 117.773 116.574 1.199 RESID 97 (F): CA 54.688 54.688 56.397 -1.709 RESID 97 (F): CB 40.322 40.322 40.953 -0.631 RESID 97 (F): H 7.596 7.596 7.566 0.030 RESID 98 (R): N 120.982 120.982 125.095 -4.113 RESID 98 (R): C 173.047 173.047 174.040 -0.993 RESID 98 (R): CA 52.471 52.471 52.426 0.045 RESID 98 (R): CB 31.632 31.632 33.134 -1.502 RESID 98 (R): H 8.823 8.823 9.007 -0.184 RESID 100 (Y): N 117.775 117.775 118.378 -0.603 RESID 100 (Y): C 173.047 173.047 172.630 0.417 RESID 100 (Y): CA 54.954 54.954 57.499 -2.545 RESID 100 (Y): CB 39.524 39.524 40.547 -1.023 RESID 100 (Y): H 8.885 8.885 8.577 0.308 RESID 101 (V): N 111.744 111.744 129.422 -17.678 RESID 101 (V): C 173.457 173.457 173.581 -0.124 RESID 101 (V): CA 57.105 57.105 59.254 -2.149 RESID 101 (V): CB 34.381 34.381 34.376 0.005 RESID 101 (V): H 8.365 8.365 8.193 0.172 RESID 102 (G): N 108.300 108.300 116.140 -7.840 RESID 102 (G): C 171.241 171.241 171.974 -0.733 RESID 102 (G): CA 44.972 44.972 44.230 0.742 RESID 102 (G): H 8.271 8.271 8.773 -0.502 RESID 103 (A): N 120.836 120.836 121.074 -0.238 RESID 103 (A): C 175.614 175.614 174.993 0.621 RESID 103 (A): CA 49.833 49.833 51.937 -2.103 RESID 103 (A): CB 21.718 21.718 21.887 -0.169 RESID 103 (A): H 9.048 9.048 8.545 0.503 RESID 104 (G): N 107.477 107.477 108.709 -1.232 RESID 104 (G): C 171.832 171.832 172.287 -0.455 RESID 104 (G): CA 46.479 46.479 43.108 3.371 RESID 104 (G): H 8.661 8.661 8.889 -0.228 RESID 105 (I): N 118.575 118.575 121.226 -2.651 RESID 105 (I): C 172.275 172.275 174.478 -2.203 RESID 105 (I): CA 57.348 57.348 59.602 -2.254 RESID 105 (I): CB 41.652 41.652 40.660 0.992 RESID 105 (I): H 9.020 9.020 8.438 0.582 RESID 106 (N): N 123.879 123.879 128.391 -4.512 RESID 106 (N): C 171.418 171.418 173.569 -2.151 RESID 106 (N): CA 51.584 51.584 51.640 -0.056 RESID 106 (N): CB 40.854 40.854 39.265 1.589 RESID 106 (N): H 9.659 9.659 8.547 1.112 RESID 107 (Y): N 125.744 125.744 129.180 -3.436 RESID 107 (Y): C 173.073 173.073 174.469 -1.396 RESID 107 (Y): CA 54.504 54.504 55.269 -0.765 RESID 107 (Y): CB 40.854 40.854 38.766 2.088 RESID 107 (Y): H 8.273 8.273 8.202 0.071 RESID 108 (T): N 119.337 119.337 125.413 -6.076 RESID 108 (T): C 172.457 172.457 174.065 -1.608 RESID 108 (T): CA 60.452 60.452 61.572 -1.120 RESID 108 (T): CB 69.319 69.319 70.065 -0.746 RESID 108 (T): H 8.446 8.446 8.817 -0.371 RESID 109 (T): N 118.655 118.655 118.056 0.599 RESID 109 (T): C 171.625 171.625 174.036 -2.411 RESID 109 (T): CA 56.810 56.810 60.335 -3.525 RESID 109 (T): H 7.548 7.548 8.286 -0.738 RESID 112 (D): N 116.796 116.796 115.418 1.378 RESID 112 (D): C 175.490 175.490 174.446 1.044 RESID 112 (D): CA 53.884 53.884 53.917 -0.033 RESID 112 (D): CB 37.662 37.662 42.382 -4.720 RESID 112 (D): H 8.995 8.995 8.297 0.698 RESID 113 (N): N 117.801 117.801 119.637 -1.836 RESID 113 (N): C 175.702 175.702 176.267 -0.565 RESID 113 (N): CA 50.736 50.736 52.733 -1.997 RESID 113 (N): CB 39.348 39.348 40.385 -1.037 RESID 113 (N): H 8.410 8.410 8.309 0.101 RESID 114 (G): N 107.744 107.744 107.729 0.015 RESID 114 (G): C 171.979 171.979 174.125 -2.146 RESID 114 (G): CA 44.794 44.794 45.948 -1.154 RESID 114 (G): H 8.557 8.557 7.691 0.866 RESID 115 (F): N 119.554 119.554 119.409 0.145 RESID 115 (F): C 176.192 176.192 175.028 1.164 RESID 115 (F): CA 57.490 57.490 57.822 -0.332 RESID 115 (F): CB 39.081 39.081 38.381 0.700 RESID 115 (F): H 8.607 8.607 7.245 1.362 RESID 116 (N): N 120.356 120.356 121.601 -1.245 RESID 116 (N): C 175.407 175.407 174.976 0.431 RESID 116 (N): CA 50.071 50.071 53.142 -3.071 RESID 116 (N): CB 37.041 37.041 40.402 -3.361 RESID 116 (N): H 8.240 8.240 8.237 0.003 RESID 117 (D): N 117.610 117.610 120.359 -2.749 RESID 117 (D): C 178.298 178.298 177.661 0.637 RESID 117 (D): CA 57.348 57.348 57.915 -0.567 RESID 117 (D): CB 38.548 38.548 40.957 -2.409 RESID 117 (D): H 8.460 8.460 8.831 -0.371 RESID 118 (H): N 118.493 118.493 118.222 0.271 RESID 118 (H): C 177.821 177.821 177.288 0.533 RESID 118 (H): CA 56.766 56.766 57.872 -1.106 RESID 118 (H): CB 26.727 26.727 30.127 -3.400 RESID 118 (H): H 8.185 8.185 8.344 -0.159 RESID 119 (G): N 107.937 107.937 107.095 0.842 RESID 119 (G): C 175.082 175.082 176.267 -1.185 RESID 119 (G): CA 46.612 46.612 47.083 -0.471 RESID 119 (G): H 8.788 8.788 8.724 0.064 RESID 120 (K): N 122.898 122.898 122.488 0.410 RESID 120 (K): C 181.612 181.612 179.620 1.992 RESID 120 (K): CA 58.717 58.717 58.970 -0.253 RESID 120 (K): CB 30.656 30.656 32.356 -1.700 RESID 120 (K): H 8.890 8.890 8.555 0.335 RESID 121 (E): N 120.995 120.995 118.988 2.007 RESID 121 (E): C 177.327 177.327 177.096 0.231 RESID 121 (E): CA 57.653 57.653 58.393 -0.740 RESID 121 (E): CB 27.730 27.730 29.511 -1.781 RESID 121 (E): H 8.234 8.234 7.922 0.312 RESID 122 (A): N 119.811 119.811 120.442 -0.631 RESID 122 (A): C 176.500 176.500 177.696 -1.196 RESID 122 (A): CA 51.042 51.042 52.063 -1.021 RESID 122 (A): CB 16.710 16.710 19.823 -3.113 RESID 122 (A): H 7.259 7.259 7.537 -0.278 RESID 123 (G): N 103.863 103.863 105.816 -1.953 RESID 123 (G): C 175.082 175.082 173.400 1.682 RESID 123 (G): CA 44.264 44.264 45.052 -0.788 RESID 123 (G): H 7.745 7.745 7.901 -0.156 RESID 124 (L): N 123.722 123.722 120.790 2.932 RESID 124 (L): C 176.293 176.293 175.724 0.569 RESID 124 (L): CA 53.269 53.269 54.651 -1.381 RESID 124 (L): CB 38.016 38.016 42.831 -4.815 RESID 124 (L): H 7.461 7.461 7.948 -0.487 RESID 125 (S): N 114.112 114.112 119.169 -5.057 RESID 125 (S): C 173.250 173.250 173.761 -0.511 RESID 125 (S): CA 57.259 57.259 58.133 -0.874 RESID 125 (S): CB 65.684 65.684 63.805 1.879 RESID 125 (S): H 8.809 8.809 8.736 0.073 RESID 126 (D): N 117.817 117.817 122.213 -4.396 RESID 126 (D): C 174.107 174.107 176.441 -2.334 RESID 126 (D): CA 54.593 54.593 55.951 -1.358 RESID 126 (D): CB 38.726 38.726 40.610 -1.884 RESID 126 (D): H 9.035 9.035 7.823 1.212 RESID 127 (L): N 120.160 120.160 115.833 4.327 RESID 127 (L): C 176.726 176.726 176.361 0.365 RESID 127 (L): CA 54.371 54.371 57.356 -2.985 RESID 127 (L): CB 40.322 40.322 41.139 -0.817 RESID 127 (L): H 8.109 8.109 6.447 1.662 RESID 128 (S): N 120.909 120.909 110.069 10.840 RESID 128 (S): C 172.038 172.038 173.818 -1.780 RESID 128 (S): CA 57.120 57.120 58.021 -0.901 RESID 128 (S): CB 64.353 64.353 64.784 -0.431 RESID 128 (S): H 9.499 9.499 8.122 1.377 RESID 129 (L): N 122.260 122.260 122.728 -0.468 RESID 129 (L): C 176.411 176.411 177.838 -1.427 RESID 129 (L): CA 53.839 53.839 56.270 -2.431 RESID 129 (L): CB 42.539 42.539 42.566 -0.027 RESID 129 (L): H 8.182 8.182 8.699 -0.517 RESID 130 (K): N 122.490 122.490 120.116 2.374 RESID 130 (K): C 176.754 176.754 174.993 1.761 RESID 130 (K): CA 55.042 55.042 55.423 -0.381 RESID 130 (K): CB 32.518 32.518 31.992 0.526 RESID 130 (K): H 7.536 7.536 8.241 -0.705 RESID 131 (D): N 123.217 123.217 115.950 7.267 RESID 131 (D): C 175.998 175.998 175.122 0.876 RESID 131 (D): CA 54.460 54.460 55.898 -1.438 RESID 131 (D): CB 40.233 40.233 40.978 -0.745 RESID 131 (D): H 8.782 8.782 7.947 0.835 RESID 132 (S): N 115.445 115.445 114.483 0.962 RESID 132 (S): C 171.920 171.920 172.889 -0.969 RESID 132 (S): CA 55.790 55.790 57.943 -2.153 RESID 132 (S): CB 64.087 64.087 66.038 -1.951 RESID 132 (S): H 9.016 9.016 8.520 0.496 RESID 133 (W): N 124.389 124.389 126.135 -1.746 RESID 133 (W): C 178.243 178.243 176.026 2.217 RESID 133 (W): CA 55.309 55.309 56.258 -0.949 RESID 133 (W): CB 31.401 31.401 32.398 -0.997 RESID 133 (W): H 7.896 7.896 8.697 -0.801 RESID 134 (G): N 107.658 107.658 111.040 -3.382 RESID 134 (G): C 171.123 171.123 172.486 -1.363 RESID 134 (G): CA 44.750 44.750 45.504 -0.754 RESID 134 (G): H 8.896 8.896 8.671 0.225 RESID 135 (A): N 122.244 122.244 126.938 -4.694 RESID 135 (A): C 174.875 174.875 175.697 -0.822 RESID 135 (A): CA 51.141 51.141 50.634 0.507 RESID 135 (A): CB 19.306 19.306 21.574 -2.268 RESID 135 (A): H 8.946 8.946 8.452 0.494 RESID 136 (A): N 118.579 118.579 120.760 -2.181 RESID 136 (A): C 175.434 175.434 175.572 -0.138 RESID 136 (A): CA 49.494 49.494 51.841 -2.347 RESID 136 (A): CB 23.207 23.207 21.642 1.565 RESID 136 (A): H 8.111 8.111 8.393 -0.282 RESID 137 (G): N 105.005 105.005 108.576 -3.571 RESID 137 (G): C 171.300 171.300 174.111 -2.811 RESID 137 (G): CA 43.182 43.182 44.692 -1.510 RESID 137 (G): H 8.933 8.933 8.595 0.338 RESID 138 (Q): N 115.695 115.695 125.544 -9.849 RESID 138 (Q): CA 53.263 53.263 54.688 -1.425 RESID 138 (Q): H 8.559 8.559 8.046 0.513 RESID 140 (G): N 110.307 110.307 116.358 -6.051 RESID 140 (G): C 171.329 171.329 171.152 0.177 RESID 140 (G): CA 44.617 44.617 44.775 -0.158 RESID 140 (G): H 7.936 7.936 8.696 -0.760 RESID 141 (V): N 112.233 112.233 118.187 -5.954 RESID 141 (V): C 171.979 171.979 173.494 -1.515 RESID 141 (V): CA 59.914 59.914 60.423 -0.509 RESID 141 (V): CB 33.937 33.937 35.862 -1.925 RESID 141 (V): H 8.646 8.646 8.118 0.528 RESID 142 (D): N 122.520 122.520 122.643 -0.123 RESID 142 (D): C 175.259 175.259 173.570 1.689 RESID 142 (D): CA 51.711 51.711 52.853 -1.142 RESID 142 (D): CB 43.780 43.780 44.059 -0.279 RESID 142 (D): H 7.402 7.402 8.348 -0.946 RESID 143 (Y): N 122.331 122.331 116.725 5.606 RESID 143 (Y): C 173.870 173.870 174.732 -0.862 RESID 143 (Y): CA 54.948 54.948 56.220 -1.272 RESID 143 (Y): CB 40.765 40.765 41.569 -0.804 RESID 143 (Y): H 9.396 9.396 7.911 1.485 RESID 144 (L): N 130.341 130.341 120.948 9.393 RESID 144 (L): C 174.786 174.786 176.992 -2.206 RESID 144 (L): CA 55.524 55.524 54.206 1.318 RESID 144 (L): CB 40.677 40.677 42.720 -2.043 RESID 144 (L): H 8.313 8.313 8.435 -0.122 RESID 145 (I): N 124.602 124.602 122.879 1.723 RESID 145 (I): C 177.593 177.593 176.864 0.729 RESID 145 (I): CA 60.097 60.097 64.057 -3.960 RESID 145 (I): CB 36.864 36.864 38.091 -1.227 RESID 145 (I): H 8.809 8.809 8.920 -0.111 RESID 146 (N): N 118.348 118.348 115.705 2.643 RESID 146 (N): CA 51.318 51.318 53.225 -1.907 RESID 146 (N): CB 36.952 36.952 39.609 -2.657 RESID 146 (N): H 8.362 8.362 8.442 -0.080 RESID 147 (R): N 113.940 113.940 119.612 -5.672 RESID 147 (R): C 176.470 176.470 175.708 0.762 RESID 147 (R): CA 58.584 58.584 58.094 0.490 RESID 147 (R): CB 28.705 28.705 30.388 -1.683 RESID 147 (R): H 8.072 8.072 8.593 -0.521 RESID 148 (D): N 112.938 112.938 115.962 -3.024 RESID 148 (D): C 174.373 174.373 174.566 -0.193 RESID 148 (D): CA 54.327 54.327 53.391 0.936 RESID 148 (D): CB 42.628 42.628 41.076 1.552 RESID 148 (D): H 7.668 7.668 7.865 -0.197 RESID 149 (W): N 116.148 116.148 116.293 -0.145 RESID 149 (W): C 175.574 175.574 173.889 1.685 RESID 149 (W): CA 55.486 55.486 55.227 0.259 RESID 149 (W): CB 31.720 31.720 30.288 1.432 RESID 149 (W): H 7.788 7.788 7.158 0.630 RESID 150 (L): N 118.106 118.106 116.249 1.857 RESID 150 (L): C 175.141 175.141 173.883 1.258 RESID 150 (L): CA 52.155 52.155 54.215 -2.060 RESID 150 (L): CB 44.401 44.401 45.444 -1.043 RESID 150 (L): H 9.306 9.306 9.232 0.074 RESID 151 (V): N 115.211 115.211 119.212 -4.001 RESID 151 (V): C 173.524 173.524 173.306 0.218 RESID 151 (V): CA 59.299 59.299 59.915 -0.616 RESID 151 (V): CB 33.849 33.849 35.480 -1.631 RESID 151 (V): H 9.293 9.293 8.309 0.984 RESID 152 (N): N 124.526 124.526 125.092 -0.566 RESID 152 (N): CA 51.755 51.755 51.661 0.094 RESID 152 (N): CB 42.628 42.628 42.054 0.574 RESID 152 (N): H 8.893 8.893 8.966 -0.073 RESID 153 (M): N 118.533 118.533 123.250 -4.717 RESID 153 (M): C 173.987 173.987 173.824 0.163 RESID 153 (M): CA 54.017 54.017 55.416 -1.399 RESID 153 (M): CB 36.243 36.243 35.603 0.640 RESID 153 (M): H 8.003 8.003 8.734 -0.731 RESID 154 (S): N 113.225 113.225 117.937 -4.712 RESID 154 (S): C 172.120 172.120 172.314 -0.194 RESID 154 (S): CA 56.550 56.550 56.411 0.139 RESID 154 (S): CB 64.619 64.619 66.108 -1.489 RESID 154 (S): H 9.191 9.191 8.937 0.254 RESID 155 (V): N 119.543 119.543 119.538 0.005 RESID 155 (V): C 173.973 173.973 173.741 0.232 RESID 155 (V): CA 59.382 59.382 61.384 -2.002 RESID 155 (V): H 9.190 9.190 8.163 1.027 RESID 156 (W): N 124.596 124.596 126.537 -1.941 RESID 156 (W): C 175.237 175.237 175.373 -0.136 RESID 156 (W): CA 53.263 53.263 57.165 -3.902 RESID 156 (W): CB 33.228 33.228 31.840 1.388 RESID 156 (W): H 9.883 9.883 8.605 1.278 RESID 160 (I): N 123.211 123.211 120.376 2.835 RESID 160 (I): C 173.545 173.545 173.933 -0.388 RESID 160 (I): CA 60.269 60.269 60.008 0.261 RESID 160 (I): H 7.948 7.948 8.333 -0.385 RESID 161 (D): N 128.357 128.357 126.512 1.845 RESID 161 (D): CA 52.421 52.421 53.262 -0.841 RESID 161 (D): CB 41.830 41.830 42.674 -0.844 RESID 161 (D): H 8.302 8.302 8.438 -0.136 RESID 162 (T): N 117.472 117.472 119.862 -2.390 RESID 162 (T): CA 57.259 57.259 60.521 -3.262 RESID 162 (T): CB 68.167 68.167 71.460 -3.293 RESID 162 (T): H 8.788 8.788 8.558 0.230 RESID 163 (T): N 120.189 120.189 117.867 2.322 RESID 163 (T): CA 60.629 60.629 60.449 0.180 RESID 163 (T): CB 68.278 68.278 69.734 -1.456 RESID 163 (T): H 8.429 8.429 8.397 0.032 RESID 164 (A): N 127.991 127.991 121.798 6.193 RESID 164 (A): C 174.993 174.993 175.996 -1.003 RESID 164 (A): CA 49.190 49.190 50.738 -1.548 RESID 164 (A): CB 18.951 18.951 20.606 -1.655 RESID 164 (A): H 9.428 9.428 8.673 0.755 RESID 165 (N): N 122.214 122.214 125.926 -3.712 RESID 165 (N): C 173.047 173.047 173.685 -0.638 RESID 165 (N): CA 51.141 51.141 52.355 -1.214 RESID 165 (N): CB 40.056 40.056 40.246 -0.190 RESID 165 (N): H 9.216 9.216 8.383 0.833 RESID 166 (Y): N 116.330 116.330 121.939 -5.609 RESID 166 (Y): C 172.260 172.260 173.200 -0.940 RESID 166 (Y): CA 55.397 55.397 55.408 -0.012 RESID 166 (Y): CB 37.662 37.662 40.814 -3.152 RESID 166 (Y): H 7.816 7.816 7.659 0.157 RESID 167 (K): N 117.734 117.734 119.317 -1.583 RESID 167 (K): C 174.760 174.760 173.857 0.903 RESID 167 (K): CA 53.751 53.751 56.360 -2.609 RESID 167 (K): CB 34.381 34.381 36.166 -1.785 RESID 167 (K): H 9.100 9.100 8.373 0.727 RESID 168 (L): N 121.623 121.623 126.867 -5.244 RESID 168 (L): C 177.877 177.877 177.015 0.862 RESID 168 (L): CA 52.509 52.509 54.581 -2.072 RESID 168 (L): CB 42.894 42.894 43.214 -0.320 RESID 168 (L): H 8.372 8.372 8.847 -0.475 RESID 169 (G): N 119.264 119.264 113.719 5.545 RESID 169 (G): C 175.602 175.602 174.772 0.830 RESID 169 (G): CA 46.257 46.257 44.741 1.516 RESID 169 (G): H 9.603 9.603 8.856 0.747 RESID 170 (G): N 104.659 104.659 107.018 -2.359 RESID 170 (G): C 172.570 172.570 173.866 -1.296 RESID 170 (G): CA 44.040 44.040 44.742 -0.702 RESID 170 (G): H 8.381 8.381 8.250 0.131 RESID 171 (A): N 123.570 123.570 121.520 2.050 RESID 171 (A): C 177.569 177.569 175.947 1.622 RESID 171 (A): CA 49.893 49.893 51.055 -1.162 RESID 171 (A): CB 18.330 18.330 19.937 -1.607 RESID 171 (A): H 7.650 7.650 7.801 -0.151 RESID 172 (Q): N 124.057 124.057 124.607 -0.550 RESID 172 (Q): C 174.869 174.869 175.775 -0.906 RESID 172 (Q): CA 56.018 56.018 56.588 -0.570 RESID 172 (Q): CB 28.173 28.173 28.130 0.043 RESID 172 (Q): H 8.840 8.840 8.718 0.122 RESID 173 (Q): N 124.328 124.328 124.420 -0.092 RESID 173 (Q): C 174.953 174.953 174.520 0.433 RESID 173 (Q): CA 52.155 52.155 54.593 -2.438 RESID 173 (Q): CB 29.415 29.415 31.473 -2.058 RESID 173 (Q): H 9.023 9.023 7.651 1.372 RESID 174 (H): N 115.629 115.629 112.965 2.664 RESID 174 (H): C 173.103 173.103 173.724 -0.621 RESID 174 (H): CA 53.446 53.446 55.349 -1.903 RESID 174 (H): CB 29.681 29.681 31.018 -1.337 RESID 174 (H): H 8.227 8.227 8.189 0.038 RESID 175 (D): N 120.615 120.615 123.635 -3.020 RESID 175 (D): C 175.013 175.013 175.484 -0.471 RESID 175 (D): CA 52.731 52.731 53.337 -0.605 RESID 175 (D): CB 45.111 45.111 44.331 0.780 RESID 175 (D): H 8.964 8.964 8.741 0.223 RESID 176 (S): N 118.175 118.175 116.052 2.123 RESID 176 (S): C 173.496 173.496 173.352 0.144 RESID 176 (S): CA 57.697 57.697 57.582 0.115 RESID 176 (S): CB 62.757 62.757 63.881 -1.124 RESID 176 (S): H 9.137 9.137 8.481 0.656 RESID 177 (V): N 123.737 123.737 126.015 -2.278 RESID 177 (V): C 173.398 173.398 174.758 -1.360 RESID 177 (V): CA 60.277 60.277 61.814 -1.537 RESID 177 (V): CB 32.518 32.518 32.030 0.488 RESID 177 (V): H 8.492 8.492 8.737 -0.245 RESID 178 (R): N 127.628 127.628 128.070 -0.442 RESID 178 (R): C 175.097 175.097 174.379 0.718 RESID 178 (R): CA 54.017 54.017 55.160 -1.143 RESID 178 (R): CB 29.149 29.149 32.924 -3.775 RESID 178 (R): H 8.513 8.513 8.660 -0.147 RESID 182 (W): N 115.616 115.616 117.494 -1.878 RESID 182 (W): C 176.613 176.613 175.240 1.373 RESID 182 (W): CA 55.228 55.228 57.007 -1.779 RESID 182 (W): CB 31.809 31.809 31.485 0.324 RESID 182 (W): H 7.491 7.491 8.574 -1.083 RESID 183 (V): N 121.618 121.618 119.859 1.759 RESID 183 (V): CA 58.628 58.628 61.816 -3.188 RESID 183 (V): CB 32.696 32.696 35.959 -3.263 RESID 183 (V): H 9.372 9.372 9.017 0.355 RESID 185 (M): N 129.032 129.032 127.074 1.958 RESID 185 (M): C 172.186 172.186 174.410 -2.224 RESID 185 (M): CA 53.091 53.091 53.530 -0.439 RESID 185 (M): CB 33.405 33.405 32.382 1.023 RESID 185 (M): H 9.615 9.615 8.204 1.411 RESID 186 (F): N 124.085 124.085 120.731 3.354 RESID 186 (F): C 174.816 174.816 173.259 1.557 RESID 186 (F): CA 55.131 55.131 56.612 -1.481 RESID 186 (F): CB 40.588 40.588 42.669 -2.080 RESID 186 (F): H 7.976 7.976 8.178 -0.202 RESID 187 (S): N 116.369 116.369 115.161 1.208 RESID 187 (S): C 171.305 171.305 171.988 -0.683 RESID 187 (S): CA 57.348 57.348 57.827 -0.479 RESID 187 (S): CB 66.127 66.127 65.788 0.339 RESID 187 (S): H 9.355 9.355 9.073 0.282 RESID 188 (A): N 119.248 119.248 120.260 -1.012 RESID 188 (A): C 175.996 175.996 175.643 0.353 RESID 188 (A): CA 49.085 49.085 51.258 -2.173 RESID 188 (A): CB 21.079 21.079 22.242 -1.163 RESID 188 (A): H 8.300 8.300 8.199 0.101 RESID 189 (G): N 104.914 104.914 107.965 -3.051 RESID 189 (G): C 170.650 170.650 171.578 -0.928 RESID 189 (G): CA 44.046 44.046 46.376 -2.330 RESID 189 (G): H 9.235 9.235 8.901 0.334 RESID 190 (Y): N 121.149 121.149 121.629 -0.480 RESID 190 (Y): C 173.608 173.608 173.893 -0.285 RESID 190 (Y): CA 55.131 55.131 56.150 -1.019 RESID 190 (Y): CB 42.362 42.362 42.544 -0.181 RESID 190 (Y): H 8.865 8.865 8.657 0.208 RESID 191 (R): N 125.697 125.697 126.217 -0.520 RESID 191 (R): CA 53.529 53.529 55.177 -1.648 RESID 191 (R): CB 29.947 29.947 28.833 1.114 RESID 191 (R): H 7.469 7.469 7.915 -0.446 N HA C CA CB H RESID 3 (E): -5.185 ----- 0.036 -1.212 -2.058 -1.403 RESID 4 (A): -2.028 ----- 0.329 -1.725 -0.363 0.212 RESID 5 (G): 0.690 ----- -1.348 -1.317 ----- 0.658 RESID 6 (E): -0.022 ----- -1.783 -0.821 -0.094 0.110 RESID 7 (F): 3.043 ----- -1.763 -2.640 -2.049 -0.065 RESID 8 (F): 0.158 ----- -1.811 -3.288 -3.474 -0.676 RESID 9 (M): -4.949 ----- -0.005 -2.813 1.242 -0.476 RESID 10 (R): -6.460 ----- 1.525 -1.816 -3.845 -0.744 RESID 11 (A): -6.324 ----- 0.288 -1.029 -0.754 0.199 RESID 12 (G): -4.240 ----- -0.307 0.219 ----- -0.237 RESID 13 (S): 1.416 ----- 1.037 -1.297 -1.129 1.128 RESID 14 (A): -2.028 ----- ----- -1.955 -1.671 0.980 RESID 15 (T): 0.392 ----- 1.409 -1.156 1.278 0.765 RESID 16 (V): 3.513 ----- -0.606 -0.710 -1.665 0.642 RESID 17 (R): 2.396 ----- -1.037 -1.462 -2.387 0.842 RESID 19 (T): 0.031 ----- ----- -3.598 0.105 -0.382 RESID 20 (E): 4.548 ----- 1.050 -0.745 -2.798 0.560 RESID 21 (G): 1.459 ----- -0.078 -0.394 ----- 0.030 RESID 22 (A): -0.839 ----- -0.779 -2.680 -1.698 -2.040 RESID 23 (G): 1.487 ----- -0.172 -1.440 ----- -1.230 RESID 24 (G): -0.467 ----- 1.426 -1.403 ----- 0.080 RESID 25 (T): 1.741 ----- -0.210 0.086 -0.718 -0.190 RESID 26 (L): 1.620 ----- 1.318 -0.522 -1.007 0.352 RESID 27 (G): 1.869 ----- 1.044 -0.596 ----- 0.137 RESID 28 (S): -2.786 ----- ----- -0.702 -1.027 -0.214 RESID 29 (L): 0.509 ----- 1.404 -0.778 -3.505 0.018 RESID 30 (G): -0.970 ----- -1.341 -0.335 ----- -0.226 RESID 31 (G): 0.545 ----- -0.685 -0.803 ----- -0.132 RESID 32 (F): -1.240 ----- 0.769 0.419 -1.315 0.457 RESID 33 (S): 0.927 ----- 1.555 -2.884 0.253 0.054 RESID 34 (V): -1.460 ----- ----- -0.635 -2.704 0.311 RESID 35 (T): -4.545 ----- ----- -1.300 1.051 -0.146 RESID 36 (N): -4.524 ----- ----- -1.884 -2.534 -0.090 RESID 37 (N): -4.328 ----- ----- 2.098 4.699 0.266 RESID 38 (T): 7.301 ----- ----- -0.951 1.745 -0.429 RESID 40 (L): 1.393 ----- ----- -1.098 -1.801 -1.308 RESID 41 (G): 1.448 ----- -0.847 -1.167 ----- 0.287 RESID 42 (L): 4.207 ----- 0.607 -2.038 -0.600 0.257 RESID 43 (T): -6.479 ----- 0.851 -2.852 -1.508 -0.160 RESID 44 (F): -2.758 ----- 0.832 -0.294 -1.617 -0.208 RESID 45 (T): 4.600 ----- -1.435 -1.179 -3.578 -1.232 RESID 46 (Y): -0.984 ----- 0.227 -1.949 2.003 -0.162 RESID 47 (M): -3.268 ----- -0.127 -5.511 -6.665 -1.181 RESID 48 (A): 1.944 ----- 1.743 1.436 -2.118 0.042 RESID 49 (T): -5.977 ----- -0.448 -2.793 0.223 0.455 RESID 50 (D): -5.305 ----- -0.029 0.548 -0.400 -0.180 RESID 51 (N): -1.656 ----- -1.583 0.814 1.434 -0.021 RESID 52 (I): -1.832 ----- 0.172 -0.870 -2.056 0.055 RESID 53 (G): 1.074 ----- -0.503 -0.659 ----- 0.039 RESID 54 (V): -1.197 ----- -1.309 -1.660 -1.487 0.595 RESID 55 (E): -0.616 ----- -0.840 -0.829 2.358 0.010 RESID 56 (L): 2.380 ----- 0.835 -1.855 0.481 0.580 RESID 57 (L): -0.329 ----- -0.199 -1.272 0.265 0.007 RESID 58 (A): -1.326 ----- -2.166 -1.683 -1.563 0.620 RESID 59 (A): -2.617 ----- -0.148 -1.985 -0.912 -1.216 RESID 60 (T): -8.356 ----- -1.987 -1.930 -4.742 -0.276 RESID 62 (F): 0.602 ----- 0.298 0.981 -2.948 0.203 RESID 63 (R): -2.233 ----- 0.746 -3.451 -2.258 -1.413 RESID 64 (H): -5.387 ----- ----- -2.231 ----- -0.118 RESID 66 (I): 2.842 ----- 0.121 -2.891 -1.396 0.149 RESID 67 (G): -1.942 ----- -1.088 -0.793 ----- 0.108 RESID 68 (T): -8.771 ----- 2.611 -2.838 1.428 -0.068 RESID 69 (R): 1.197 ----- 2.029 1.116 -2.289 0.053 RESID 70 (A): -6.629 ----- 1.281 -0.806 -0.622 -0.382 RESID 71 (T): -3.968 ----- -0.320 -1.480 1.600 -0.133 RESID 72 (G): 1.023 ----- 0.222 -1.616 ----- 0.494 RESID 73 (D): 2.996 ----- 1.835 0.089 -0.571 0.181 RESID 74 (I): 3.268 ----- 0.042 -0.665 1.960 2.086 RESID 75 (A): 0.700 ----- ----- 0.021 1.094 0.244 RESID 76 (T): 0.345 ----- -0.108 -2.688 1.326 0.470 RESID 77 (V): -8.798 ----- 0.924 -2.718 -1.516 0.570 RESID 78 (H): -4.574 ----- -0.608 -2.288 -1.689 -0.445 RESID 79 (H): -6.356 ----- -1.542 -0.723 2.353 -0.417 RESID 80 (L): -2.237 ----- 1.752 -0.910 6.370 0.224 RESID 83 (T): 0.887 ----- -1.791 0.434 1.375 -0.391 RESID 84 (L): 5.841 ----- -0.151 -1.461 -0.919 0.632 RESID 85 (M): 0.053 ----- 0.997 -1.835 -3.011 0.834 RESID 86 (A): 2.400 ----- -0.068 -2.998 -0.431 0.757 RESID 87 (Q): -0.767 ----- 2.007 -2.356 1.549 0.573 RESID 88 (W): -6.372 ----- 1.092 -1.123 -1.671 0.123 RESID 89 (Y): 0.323 ----- 2.973 -0.726 ----- 0.665 RESID 90 (F): -2.387 ----- 2.709 0.977 -3.583 1.100 RESID 91 (G): -5.073 ----- 0.555 -0.788 ----- 1.505 RESID 92 (D): 0.207 ----- -0.024 -2.926 -0.083 0.131 RESID 93 (A): -3.421 ----- 2.657 0.156 -3.194 0.629 RESID 94 (S): 0.287 ----- 1.724 -0.013 -0.342 0.640 RESID 95 (S): 1.009 ----- ----- 1.333 -2.022 0.184 RESID 96 (K): 1.419 ----- ----- -1.875 -1.828 -0.100 RESID 97 (F): 1.199 ----- ----- -1.709 -0.631 0.030 RESID 98 (R): -4.113 ----- -0.993 0.045 -1.502 -0.184 RESID 100 (Y): -0.603 ----- 0.417 -2.545 -1.023 0.308 RESID 101 (V): -17.678 ----- -0.124 -2.149 0.005 0.172 RESID 102 (G): -7.840 ----- -0.733 0.742 ----- -0.502 RESID 103 (A): -0.238 ----- 0.621 -2.103 -0.169 0.503 RESID 104 (G): -1.232 ----- -0.455 3.371 ----- -0.228 RESID 105 (I): -2.651 ----- -2.203 -2.254 0.992 0.582 RESID 106 (N): -4.512 ----- -2.151 -0.056 1.589 1.112 RESID 107 (Y): -3.436 ----- -1.396 -0.765 2.088 0.071 RESID 108 (T): -6.076 ----- -1.608 -1.120 -0.746 -0.371 RESID 109 (T): 0.599 ----- -2.411 -3.525 ----- -0.738 RESID 112 (D): 1.378 ----- 1.044 -0.033 -4.720 0.698 RESID 113 (N): -1.836 ----- -0.565 -1.997 -1.037 0.101 RESID 114 (G): 0.015 ----- -2.146 -1.154 ----- 0.866 RESID 115 (F): 0.145 ----- 1.164 -0.332 0.700 1.362 RESID 116 (N): -1.245 ----- 0.431 -3.071 -3.361 0.003 RESID 117 (D): -2.749 ----- 0.637 -0.567 -2.409 -0.371 RESID 118 (H): 0.271 ----- 0.533 -1.106 -3.400 -0.159 RESID 119 (G): 0.842 ----- -1.185 -0.471 ----- 0.064 RESID 120 (K): 0.410 ----- 1.992 -0.253 -1.700 0.335 RESID 121 (E): 2.007 ----- 0.231 -0.740 -1.781 0.312 RESID 122 (A): -0.631 ----- -1.196 -1.021 -3.113 -0.278 RESID 123 (G): -1.953 ----- 1.682 -0.788 ----- -0.156 RESID 124 (L): 2.932 ----- 0.569 -1.381 -4.815 -0.487 RESID 125 (S): -5.057 ----- -0.511 -0.874 1.879 0.073 RESID 126 (D): -4.396 ----- -2.334 -1.358 -1.884 1.212 RESID 127 (L): 4.327 ----- 0.365 -2.985 -0.817 1.662 RESID 128 (S): 10.840 ----- -1.780 -0.901 -0.431 1.377 RESID 129 (L): -0.468 ----- -1.427 -2.431 -0.027 -0.517 RESID 130 (K): 2.374 ----- 1.761 -0.381 0.526 -0.705 RESID 131 (D): 7.267 ----- 0.876 -1.438 -0.745 0.835 RESID 132 (S): 0.962 ----- -0.969 -2.153 -1.951 0.496 RESID 133 (W): -1.746 ----- 2.217 -0.949 -0.997 -0.801 RESID 134 (G): -3.382 ----- -1.363 -0.754 ----- 0.225 RESID 135 (A): -4.694 ----- -0.822 0.507 -2.268 0.494 RESID 136 (A): -2.181 ----- -0.138 -2.347 1.565 -0.282 RESID 137 (G): -3.571 ----- -2.811 -1.510 ----- 0.338 RESID 138 (Q): -9.849 ----- ----- -1.425 ----- 0.513 RESID 140 (G): -6.051 ----- 0.177 -0.158 ----- -0.760 RESID 141 (V): -5.954 ----- -1.515 -0.509 -1.925 0.528 RESID 142 (D): -0.123 ----- 1.689 -1.142 -0.279 -0.946 RESID 143 (Y): 5.606 ----- -0.862 -1.272 -0.804 1.485 RESID 144 (L): 9.393 ----- -2.206 1.318 -2.043 -0.122 RESID 145 (I): 1.723 ----- 0.729 -3.960 -1.227 -0.111 RESID 146 (N): 2.643 ----- ----- -1.907 -2.657 -0.080 RESID 147 (R): -5.672 ----- 0.762 0.490 -1.683 -0.521 RESID 148 (D): -3.024 ----- -0.193 0.936 1.552 -0.197 RESID 149 (W): -0.145 ----- 1.685 0.259 1.432 0.630 RESID 150 (L): 1.857 ----- 1.258 -2.060 -1.043 0.074 RESID 151 (V): -4.001 ----- 0.218 -0.616 -1.631 0.984 RESID 152 (N): -0.566 ----- ----- 0.094 0.574 -0.073 RESID 153 (M): -4.717 ----- 0.163 -1.399 0.640 -0.731 RESID 154 (S): -4.712 ----- -0.194 0.139 -1.489 0.254 RESID 155 (V): 0.005 ----- 0.232 -2.002 ----- 1.027 RESID 156 (W): -1.941 ----- -0.136 -3.902 1.388 1.278 RESID 160 (I): 2.835 ----- -0.388 0.261 ----- -0.385 RESID 161 (D): 1.845 ----- ----- -0.841 -0.844 -0.136 RESID 162 (T): -2.390 ----- ----- -3.262 -3.293 0.230 RESID 163 (T): 2.322 ----- ----- 0.180 -1.456 0.032 RESID 164 (A): 6.193 ----- -1.003 -1.548 -1.655 0.755 RESID 165 (N): -3.712 ----- -0.638 -1.214 -0.190 0.833 RESID 166 (Y): -5.609 ----- -0.940 -0.012 -3.152 0.157 RESID 167 (K): -1.583 ----- 0.903 -2.609 -1.785 0.727 RESID 168 (L): -5.244 ----- 0.862 -2.072 -0.320 -0.475 RESID 169 (G): 5.545 ----- 0.830 1.516 ----- 0.747 RESID 170 (G): -2.359 ----- -1.296 -0.702 ----- 0.131 RESID 171 (A): 2.050 ----- 1.622 -1.162 -1.607 -0.151 RESID 172 (Q): -0.550 ----- -0.906 -0.570 0.043 0.122 RESID 173 (Q): -0.092 ----- 0.433 -2.438 -2.058 1.372 RESID 174 (H): 2.664 ----- -0.621 -1.903 -1.337 0.038 RESID 175 (D): -3.020 ----- -0.471 -0.605 0.780 0.223 RESID 176 (S): 2.123 ----- 0.144 0.115 -1.124 0.656 RESID 177 (V): -2.278 ----- -1.360 -1.537 0.488 -0.245 RESID 178 (R): -0.442 ----- 0.718 -1.143 -3.775 -0.147 RESID 182 (W): -1.878 ----- 1.373 -1.779 0.324 -1.083 RESID 183 (V): 1.759 ----- ----- -3.188 -3.263 0.355 RESID 185 (M): 1.958 ----- -2.224 -0.439 1.023 1.411 RESID 186 (F): 3.354 ----- 1.557 -1.481 -2.080 -0.202 RESID 187 (S): 1.208 ----- -0.683 -0.479 0.339 0.282 RESID 188 (A): -1.012 ----- 0.353 -2.173 -1.163 0.101 RESID 189 (G): -3.051 ----- -0.928 -2.330 ----- 0.334 RESID 190 (Y): -0.480 ----- -0.285 -1.019 -0.181 0.208 RESID 191 (R): -0.520 ----- ----- -1.648 1.114 -0.446 DATA CS_STAT_INFO N RMS: 3.839 ppm Count: 173 Average Difference: 0.907 +/- 3.741 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: 1.241 ppm Count: 151 Average Difference: 0.016 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.738 ppm Count: 173 Average Difference: 1.188 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 2.105 ppm Count: 143 Average Difference: 0.913 +/- 1.903 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 173 Average Difference: -0.127 +/- 0.634 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 113.833 5.381 RESID 2 (H): C 171.081 171.081 173.333 -2.252 RESID 2 (H): CA 52.288 52.288 57.315 -5.027 RESID 2 (H): CB 23.296 23.296 28.509 -5.213 RESID 2 (H): H 8.422 8.422 8.516 -0.094 RESID 3 (E): N 113.500 113.500 116.992 -3.492 RESID 3 (E): C 174.619 174.619 174.453 0.166 RESID 3 (E): CA 53.662 53.662 56.260 -2.598 RESID 3 (E): CB 29.415 29.415 32.365 -2.950 RESID 3 (E): H 6.642 6.642 7.808 -1.166 RESID 4 (A): N 120.680 120.680 124.539 -3.859 RESID 4 (A): C 178.439 178.439 177.006 1.433 RESID 4 (A): CA 52.376 52.376 52.767 -0.391 RESID 4 (A): CB 17.443 17.443 17.315 0.128 RESID 4 (A): H 8.701 8.701 8.587 0.114 RESID 5 (G): N 112.786 112.786 107.490 5.296 RESID 5 (G): C 173.309 173.309 173.629 -0.320 RESID 5 (G): CA 43.553 43.553 44.842 -1.289 RESID 5 (G): H 9.294 9.294 7.905 1.389 RESID 6 (E): N 121.755 121.755 118.251 3.504 RESID 6 (E): C 173.693 173.693 173.845 -0.152 RESID 6 (E): CA 56.018 56.018 54.058 1.960 RESID 6 (E): CB 31.188 31.188 33.463 -2.275 RESID 6 (E): H 7.955 7.955 7.323 0.632 RESID 7 (F): N 124.802 124.802 119.406 5.396 RESID 7 (F): C 174.039 174.039 175.199 -1.160 RESID 7 (F): CA 54.333 54.333 56.219 -1.886 RESID 7 (F): CB 41.741 41.741 41.507 0.234 RESID 7 (F): H 8.648 8.648 8.301 0.347 RESID 8 (F): N 121.132 121.132 121.701 -0.569 RESID 8 (F): C 171.861 171.861 174.533 -2.672 RESID 8 (F): CA 54.549 54.549 55.619 -1.070 RESID 8 (F): CB 40.677 40.677 41.892 -1.215 RESID 8 (F): H 8.574 8.574 8.822 -0.248 RESID 9 (M): N 120.391 120.391 124.809 -4.418 RESID 9 (M): C 174.166 174.166 174.360 -0.194 RESID 9 (M): CA 52.199 52.199 55.308 -3.109 RESID 9 (M): CB 37.307 37.307 35.145 2.162 RESID 9 (M): H 8.541 8.541 9.048 -0.507 RESID 10 (R): N 117.892 117.892 123.630 -5.738 RESID 10 (R): C 175.289 175.289 173.775 1.514 RESID 10 (R): CA 53.446 53.446 53.972 -0.526 RESID 10 (R): CB 31.366 31.366 32.852 -1.486 RESID 10 (R): H 8.357 8.357 8.936 -0.579 RESID 11 (A): N 119.664 119.664 127.053 -7.389 RESID 11 (A): C 176.057 176.057 175.322 0.735 RESID 11 (A): CA 49.632 49.632 50.820 -1.188 RESID 11 (A): CB 21.518 21.518 21.464 0.054 RESID 11 (A): H 9.154 9.154 8.028 1.126 RESID 12 (G): N 106.262 106.262 107.788 -1.526 RESID 12 (G): C 172.068 172.068 171.723 0.345 RESID 12 (G): CA 45.149 45.149 45.742 -0.593 RESID 12 (G): H 8.655 8.655 8.729 -0.074 RESID 13 (S): N 116.893 116.893 114.939 1.954 RESID 13 (S): C 173.604 173.604 173.334 0.270 RESID 13 (S): CA 56.367 56.367 56.431 -0.064 RESID 13 (S): CB 64.087 64.087 64.764 -0.678 RESID 13 (S): H 8.644 8.644 7.572 1.073 RESID 14 (A): N 125.234 125.234 126.606 -1.372 RESID 14 (A): CA 49.627 49.627 51.866 -2.239 RESID 14 (A): CB 18.330 18.330 19.875 -1.545 RESID 14 (A): H 9.120 9.120 8.111 1.009 RESID 15 (T): N 121.303 121.303 120.709 0.594 RESID 15 (T): C 175.230 175.230 173.463 1.767 RESID 15 (T): CA 60.895 60.895 61.903 -1.008 RESID 15 (T): CB 70.029 70.029 68.481 1.548 RESID 15 (T): H 9.351 9.351 8.653 0.698 RESID 16 (V): N 126.781 126.781 123.001 3.780 RESID 16 (V): C 174.432 174.432 174.935 -0.503 RESID 16 (V): CA 60.806 60.806 60.860 -0.054 RESID 16 (V): CB 30.922 30.922 33.357 -2.435 RESID 16 (V): H 9.110 9.110 8.274 0.836 RESID 17 (R): N 129.806 129.806 126.441 3.365 RESID 17 (R): C 173.440 173.440 174.841 -1.401 RESID 17 (R): CA 51.407 51.407 53.834 -2.427 RESID 17 (R): CB 30.302 30.302 30.567 -0.265 RESID 17 (R): H 9.325 9.325 8.556 0.769 RESID 19 (T): N 114.402 114.402 114.101 0.301 RESID 19 (T): CA 61.022 61.022 62.973 -1.951 RESID 19 (T): CB 69.142 69.142 69.147 -0.005 RESID 19 (T): H 8.021 8.021 8.120 -0.099 RESID 20 (E): N 123.598 123.598 122.312 1.286 RESID 20 (E): C 177.007 177.007 176.138 0.869 RESID 20 (E): CA 55.480 55.480 56.319 -0.840 RESID 20 (E): CB 28.794 28.794 31.732 -2.938 RESID 20 (E): H 8.601 8.601 8.029 0.572 RESID 21 (G): N 110.237 110.237 110.374 -0.137 RESID 21 (G): C 174.077 174.077 174.508 -0.431 RESID 21 (G): CA 44.661 44.661 45.235 -0.574 RESID 21 (G): H 8.530 8.530 8.598 -0.068 RESID 22 (A): N 123.476 123.476 122.320 1.156 RESID 22 (A): C 178.158 178.158 177.718 0.440 RESID 22 (A): CA 51.755 51.755 51.635 0.120 RESID 22 (A): CB 17.778 17.778 19.094 -1.316 RESID 22 (A): H 8.279 8.279 7.680 0.599 RESID 23 (G): N 107.265 107.265 107.218 0.047 RESID 23 (G): C 174.727 174.727 174.591 0.136 RESID 23 (G): CA 44.440 44.440 44.958 -0.518 RESID 23 (G): H 8.452 8.452 8.301 0.151 RESID 24 (G): N 108.306 108.306 109.699 -1.393 RESID 24 (G): C 174.786 174.786 174.879 -0.093 RESID 24 (G): CA 44.440 44.440 45.276 -0.836 RESID 24 (G): H 8.221 8.221 8.238 -0.017 RESID 25 (T): N 114.381 114.381 114.575 -0.194 RESID 25 (T): C 175.170 175.170 173.995 1.175 RESID 25 (T): CA 61.599 61.599 61.720 -0.121 RESID 25 (T): CB 68.521 68.521 69.014 -0.493 RESID 25 (T): H 8.213 8.213 7.900 0.313 RESID 26 (L): N 123.038 123.038 121.572 1.466 RESID 26 (L): C 177.918 177.918 176.170 1.748 RESID 26 (L): CA 54.682 54.682 54.589 0.093 RESID 26 (L): CB 40.145 40.145 42.514 -2.369 RESID 26 (L): H 8.425 8.425 7.534 0.891 RESID 27 (G): N 108.786 108.786 109.287 -0.501 RESID 27 (G): C 175.023 175.023 175.921 -0.898 RESID 27 (G): CA 44.839 44.839 45.455 -0.616 RESID 27 (G): H 8.260 8.260 8.375 -0.115 RESID 28 (S): N 116.175 116.175 117.194 -1.019 RESID 28 (S): CA 58.140 58.140 57.410 0.730 RESID 28 (S): CB 62.846 62.846 62.244 0.602 RESID 28 (S): H 8.330 8.330 8.404 -0.074 RESID 29 (L): N 122.260 122.260 120.386 1.874 RESID 29 (L): C 177.512 177.512 177.772 -0.260 RESID 29 (L): CA 54.416 54.416 55.326 -0.910 RESID 29 (L): CB 40.322 40.322 43.155 -2.833 RESID 29 (L): H 8.157 8.157 7.464 0.693 RESID 30 (G): N 107.575 107.575 106.938 0.637 RESID 30 (G): C 174.225 174.225 175.072 -0.847 RESID 30 (G): CA 44.528 44.528 45.029 -0.501 RESID 30 (G): H 8.144 8.144 8.452 -0.308 RESID 31 (G): N 107.996 107.996 110.428 -2.432 RESID 31 (G): C 173.664 173.664 173.760 -0.096 RESID 31 (G): CA 44.218 44.218 44.650 -0.432 RESID 31 (G): H 8.044 8.044 8.047 -0.003 RESID 32 (F): N 119.248 119.248 122.557 -3.309 RESID 32 (F): C 175.495 175.495 174.459 1.036 RESID 32 (F): CA 56.373 56.373 55.812 0.561 RESID 32 (F): CB 39.258 39.258 40.878 -1.620 RESID 32 (F): H 8.181 8.181 7.633 0.548 RESID 33 (S): N 117.720 117.720 119.296 -1.576 RESID 33 (S): C 173.368 173.368 172.231 1.137 RESID 33 (S): CA 55.746 55.746 59.050 -3.304 RESID 33 (S): CB 64.265 64.265 64.834 -0.569 RESID 33 (S): H 8.771 8.771 8.842 -0.071 RESID 34 (V): N 123.007 123.007 124.182 -1.175 RESID 34 (V): CA 59.426 59.426 61.287 -1.861 RESID 34 (V): CB 32.785 32.785 34.949 -2.164 RESID 34 (V): H 8.525 8.525 8.088 0.437 RESID 35 (T): N 115.459 115.459 117.859 -2.400 RESID 35 (T): CA 61.200 61.200 61.767 -0.567 RESID 35 (T): CB 69.851 69.851 68.653 1.198 RESID 35 (T): H 8.147 8.147 8.468 -0.321 RESID 36 (N): N 118.274 118.274 121.614 -3.340 RESID 36 (N): CA 51.407 51.407 53.519 -2.112 RESID 36 (N): CB 38.105 38.105 39.145 -1.040 RESID 36 (N): H 8.719 8.719 8.543 0.176 RESID 37 (N): N 115.657 115.657 119.358 -3.701 RESID 37 (N): CA 54.865 54.865 52.941 1.924 RESID 37 (N): CB 44.312 44.312 40.732 3.580 RESID 37 (N): H 8.432 8.432 8.431 0.001 RESID 38 (T): N 122.444 122.444 116.942 5.502 RESID 38 (T): CA 61.288 61.288 62.897 -1.609 RESID 38 (T): CB 69.142 69.142 69.001 0.141 RESID 38 (T): H 8.095 8.095 8.404 -0.309 RESID 40 (L): N 120.457 120.457 120.038 0.419 RESID 40 (L): CA 54.327 54.327 54.107 0.220 RESID 40 (L): CB 41.218 41.218 45.343 -4.125 RESID 40 (L): H 6.902 6.902 8.416 -1.514 RESID 41 (G): N 111.223 111.223 110.162 1.061 RESID 41 (G): C 171.034 171.034 171.621 -0.587 RESID 41 (G): CA 42.843 42.843 45.351 -2.508 RESID 41 (G): H 8.978 8.978 8.616 0.362 RESID 42 (L): N 122.123 122.123 118.013 4.110 RESID 42 (L): C 175.350 175.350 175.059 0.291 RESID 42 (L): CA 52.155 52.155 54.391 -2.236 RESID 42 (L): CB 45.377 45.377 46.066 -0.689 RESID 42 (L): H 8.679 8.679 8.640 0.039 RESID 43 (T): N 109.917 109.917 112.350 -2.433 RESID 43 (T): C 173.516 173.516 172.776 0.740 RESID 43 (T): CA 58.057 58.057 59.648 -1.591 RESID 43 (T): CB 70.029 70.029 72.076 -2.047 RESID 43 (T): H 8.792 8.792 8.559 0.233 RESID 44 (F): N 118.699 118.699 119.587 -0.888 RESID 44 (F): C 173.917 173.917 174.944 -1.027 RESID 44 (F): CA 55.480 55.480 56.505 -1.025 RESID 44 (F): CB 40.765 40.765 42.788 -2.023 RESID 44 (F): H 8.566 8.566 9.078 -0.512 RESID 45 (T): N 118.229 118.229 118.323 -0.094 RESID 45 (T): C 170.886 170.886 172.933 -2.047 RESID 45 (T): CA 60.097 60.097 59.705 0.392 RESID 45 (T): CB 68.433 68.433 71.424 -2.991 RESID 45 (T): H 7.903 7.903 9.068 -1.165 RESID 46 (Y): N 124.450 124.450 129.272 -4.822 RESID 46 (Y): C 174.254 174.254 173.158 1.096 RESID 46 (Y): CA 54.150 54.150 55.132 -0.982 RESID 46 (Y): CB 42.273 42.273 40.995 1.278 RESID 46 (Y): H 8.941 8.941 8.766 0.175 RESID 47 (M): N 123.598 123.598 126.190 -2.592 RESID 47 (M): C 175.082 175.082 174.647 0.435 RESID 47 (M): CA 50.425 50.425 53.943 -3.518 RESID 47 (M): CB 26.222 26.222 33.944 -7.722 RESID 47 (M): H 7.798 7.798 8.112 -0.314 RESID 48 (A): N 129.975 129.975 125.113 4.862 RESID 48 (A): C 178.568 178.568 177.135 1.433 RESID 48 (A): CA 53.305 53.305 52.736 0.569 RESID 48 (A): CB 17.712 17.712 19.787 -2.075 RESID 48 (A): H 8.717 8.717 8.304 0.413 RESID 49 (T): N 106.011 106.011 111.580 -5.569 RESID 49 (T): C 171.950 171.950 172.955 -1.005 RESID 49 (T): CA 57.786 57.786 62.673 -4.887 RESID 49 (T): CB 70.535 70.535 68.405 2.130 RESID 49 (T): H 8.072 8.072 8.031 0.041 RESID 50 (D): N 114.062 114.062 122.624 -8.562 RESID 50 (D): C 175.318 175.318 175.107 0.211 RESID 50 (D): CA 54.776 54.776 54.321 0.455 RESID 50 (D): CB 39.790 39.790 40.863 -1.073 RESID 50 (D): H 8.390 8.390 8.286 0.104 RESID 51 (N): N 111.850 111.850 114.040 -2.190 RESID 51 (N): C 171.684 171.684 173.042 -1.358 RESID 51 (N): CA 54.416 54.416 54.115 0.301 RESID 51 (N): CB 40.233 40.233 37.830 2.403 RESID 51 (N): H 7.887 7.887 8.354 -0.467 RESID 52 (I): N 118.929 118.929 111.916 7.013 RESID 52 (I): C 175.495 175.495 174.278 1.217 RESID 52 (I): CA 59.648 59.648 58.802 0.846 RESID 52 (I): CB 37.484 37.484 40.963 -3.479 RESID 52 (I): H 7.707 7.707 7.337 0.370 RESID 53 (G): N 114.998 114.998 112.350 2.648 RESID 53 (G): C 171.536 171.536 172.198 -0.662 RESID 53 (G): CA 42.932 42.932 44.364 -1.432 RESID 53 (G): H 8.678 8.678 8.629 0.049 RESID 54 (V): N 118.327 118.327 120.831 -2.504 RESID 54 (V): C 173.309 173.309 174.989 -1.680 RESID 54 (V): CA 59.648 59.648 61.166 -1.518 RESID 54 (V): CB 32.873 32.873 32.786 0.087 RESID 54 (V): H 8.734 8.734 8.425 0.309 RESID 55 (E): N 126.907 126.907 127.973 -1.066 RESID 55 (E): C 173.575 173.575 175.181 -1.606 RESID 55 (E): CA 53.269 53.269 54.951 -1.682 RESID 55 (E): CB 34.727 34.727 31.667 3.060 RESID 55 (E): H 9.084 9.084 8.817 0.267 RESID 56 (L): N 126.739 126.739 126.145 0.594 RESID 56 (L): C 174.786 174.786 175.421 -0.635 RESID 56 (L): CA 51.933 51.933 53.638 -1.705 RESID 56 (L): CB 45.022 45.022 43.531 1.491 RESID 56 (L): H 9.168 9.168 9.266 -0.098 RESID 57 (L): N 127.189 127.189 128.040 -0.851 RESID 57 (L): C 174.579 174.579 174.404 0.175 RESID 57 (L): CA 53.091 53.091 53.430 -0.339 RESID 57 (L): CB 43.160 43.160 44.867 -1.708 RESID 57 (L): H 9.174 9.174 8.986 0.188 RESID 58 (A): N 125.061 125.061 127.559 -2.498 RESID 58 (A): C 172.925 172.925 175.139 -2.214 RESID 58 (A): CA 48.924 48.924 50.965 -2.041 RESID 58 (A): CB 21.079 21.079 22.837 -1.758 RESID 58 (A): H 9.435 9.435 8.933 0.502 RESID 59 (A): N 116.911 116.911 123.869 -6.958 RESID 59 (A): C 176.248 176.248 176.604 -0.356 RESID 59 (A): CA 50.071 50.071 51.191 -1.120 RESID 59 (A): CB 19.659 19.659 21.263 -1.604 RESID 59 (A): H 6.833 6.833 8.228 -1.395 RESID 60 (T): N 105.771 105.771 114.445 -8.674 RESID 60 (T): C 170.975 170.975 173.947 -2.972 RESID 60 (T): CA 59.515 59.515 61.216 -1.701 RESID 60 (T): CB 63.487 63.487 67.791 -4.304 RESID 60 (T): H 7.718 7.718 8.501 -0.783 RESID 62 (F): N 122.473 122.473 118.579 3.894 RESID 62 (F): C 174.934 174.934 175.287 -0.353 RESID 62 (F): CA 56.721 56.721 58.451 -1.730 RESID 62 (F): CB 39.613 39.613 39.360 0.253 RESID 62 (F): H 8.251 8.251 8.316 -0.065 RESID 63 (R): N 118.016 118.016 122.931 -4.915 RESID 63 (R): C 174.423 174.423 174.278 0.145 RESID 63 (R): CA 52.648 52.648 56.200 -3.552 RESID 63 (R): CB 31.898 31.898 33.379 -1.481 RESID 63 (R): H 7.378 7.378 8.488 -1.110 RESID 64 (H): N 120.040 120.040 121.262 -1.222 RESID 64 (H): CA 52.953 52.953 56.039 -3.086 RESID 64 (H): H 8.588 8.588 8.591 -0.003 RESID 66 (I): N 122.668 122.668 124.341 -1.673 RESID 66 (I): C 175.141 175.141 174.507 0.634 RESID 66 (I): CA 57.963 57.963 59.241 -1.278 RESID 66 (I): CB 38.637 38.637 41.539 -2.902 RESID 66 (I): H 8.726 8.726 8.518 0.208 RESID 67 (G): N 114.948 114.948 112.831 2.117 RESID 67 (G): C 172.570 172.570 172.773 -0.203 RESID 67 (G): CA 44.129 44.129 44.644 -0.515 RESID 67 (G): H 8.780 8.780 8.489 0.291 RESID 68 (T): N 106.079 106.079 113.231 -7.152 RESID 68 (T): C 175.574 175.574 173.376 2.198 RESID 68 (T): CA 58.672 58.672 60.870 -2.198 RESID 68 (T): CB 71.270 71.270 70.915 0.355 RESID 68 (T): H 7.431 7.431 7.492 -0.061 RESID 69 (R): N 122.303 122.303 123.154 -0.851 RESID 69 (R): C 178.298 178.298 175.906 2.392 RESID 69 (R): CA 58.229 58.229 57.151 1.078 RESID 69 (R): CB 28.173 28.173 30.401 -2.228 RESID 69 (R): H 8.783 8.783 8.683 0.100 RESID 70 (A): N 117.681 117.681 123.679 -5.998 RESID 70 (A): C 179.281 179.281 178.112 1.169 RESID 70 (A): CA 53.269 53.269 54.326 -1.057 RESID 70 (A): CB 17.975 17.975 18.615 -0.640 RESID 70 (A): H 8.262 8.262 8.562 -0.299 RESID 71 (T): N 105.486 105.486 109.959 -4.473 RESID 71 (T): C 176.136 176.136 176.205 -0.069 RESID 71 (T): CA 60.895 60.895 63.973 -3.078 RESID 71 (T): CB 70.383 70.383 69.120 1.263 RESID 71 (T): H 7.473 7.473 7.872 -0.399 RESID 72 (G): N 111.099 111.099 109.138 1.961 RESID 72 (G): C 175.052 175.052 174.828 0.224 RESID 72 (G): CA 44.046 44.046 45.870 -1.824 RESID 72 (G): H 8.194 8.194 7.647 0.547 RESID 73 (D): N 121.919 121.919 120.049 1.870 RESID 73 (D): C 177.889 177.889 175.986 1.903 RESID 73 (D): CA 55.042 55.042 56.803 -1.761 RESID 73 (D): CB 39.524 39.524 40.732 -1.208 RESID 73 (D): H 8.668 8.668 8.440 0.228 RESID 74 (I): N 117.113 117.113 113.263 3.850 RESID 74 (I): C 175.013 175.013 173.806 1.207 RESID 74 (I): CA 59.914 59.914 59.932 -0.018 RESID 74 (I): CB 41.297 41.297 40.995 0.302 RESID 74 (I): H 9.327 9.327 8.064 1.263 RESID 75 (A): N 121.329 121.329 127.066 -5.737 RESID 75 (A): CA 50.425 50.425 50.972 -0.548 RESID 75 (A): CB 21.523 21.523 20.866 0.657 RESID 75 (A): H 8.086 8.086 8.204 -0.118 RESID 76 (T): N 116.168 116.168 115.747 0.421 RESID 76 (T): C 173.043 173.043 173.492 -0.449 RESID 76 (T): CA 60.540 60.540 61.381 -0.841 RESID 76 (T): CB 69.674 69.674 69.276 0.398 RESID 76 (T): H 8.539 8.539 8.497 0.042 RESID 77 (V): N 117.996 117.996 119.719 -1.723 RESID 77 (V): C 174.964 174.964 173.314 1.650 RESID 77 (V): CA 57.348 57.348 59.656 -2.308 RESID 77 (V): CB 34.026 34.026 34.940 -0.914 RESID 77 (V): H 8.578 8.578 8.211 0.367 RESID 78 (H): N 116.541 116.541 123.667 -7.126 RESID 78 (H): C 173.634 173.634 173.621 0.013 RESID 78 (H): CA 52.825 52.825 53.597 -0.772 RESID 78 (H): CB 29.947 29.947 30.666 -0.719 RESID 78 (H): H 7.822 7.822 7.659 0.163 RESID 79 (H): N 113.176 113.176 119.912 -6.736 RESID 79 (H): C 173.841 173.841 173.633 0.208 RESID 79 (H): CA 54.416 54.416 53.495 0.921 RESID 79 (H): CB 34.026 34.026 33.709 0.318 RESID 79 (H): H 7.912 7.912 7.842 0.070 RESID 80 (L): N 118.153 118.153 121.125 -2.972 RESID 80 (L): C 177.821 177.821 177.080 0.741 RESID 80 (L): CA 50.159 50.159 51.819 -1.660 RESID 80 (L): CB 46.263 46.263 42.432 3.831 RESID 80 (L): H 8.205 8.205 8.720 -0.515 RESID 83 (T): N 115.326 115.326 115.188 0.138 RESID 83 (T): C 171.362 171.362 173.164 -1.802 RESID 83 (T): CA 60.540 60.540 59.904 0.636 RESID 83 (T): CB 72.068 72.068 72.196 -0.128 RESID 83 (T): H 7.688 7.688 8.673 -0.985 RESID 84 (L): N 129.848 129.848 123.061 6.787 RESID 84 (L): C 174.373 174.373 175.251 -0.878 RESID 84 (L): CA 52.421 52.421 54.212 -1.792 RESID 84 (L): CB 44.756 44.756 45.895 -1.139 RESID 84 (L): H 9.013 9.013 8.631 0.382 RESID 85 (M): N 121.374 121.374 122.101 -0.727 RESID 85 (M): C 175.407 175.407 174.409 0.998 RESID 85 (M): CA 52.421 52.421 54.581 -2.159 RESID 85 (M): CB 34.558 34.558 36.409 -1.851 RESID 85 (M): H 9.823 9.823 9.014 0.809 RESID 86 (A): N 123.689 123.689 127.104 -3.415 RESID 86 (A): C 176.205 176.205 175.970 0.235 RESID 86 (A): CA 49.805 49.805 51.959 -2.154 RESID 86 (A): CB 18.951 18.951 20.207 -1.256 RESID 86 (A): H 9.080 9.080 8.953 0.127 RESID 87 (Q): N 116.548 116.548 123.204 -6.656 RESID 87 (Q): C 175.495 175.495 173.921 1.574 RESID 87 (Q): CA 53.358 53.358 55.123 -1.765 RESID 87 (Q): CB 34.292 34.292 32.923 1.369 RESID 87 (Q): H 9.061 9.061 8.806 0.255 RESID 88 (W): N 119.609 119.609 129.773 -10.164 RESID 88 (W): C 174.727 174.727 174.072 0.655 RESID 88 (W): CA 54.954 54.954 55.816 -0.862 RESID 88 (W): CB 30.479 30.479 33.307 -2.828 RESID 88 (W): H 8.893 8.893 9.263 -0.370 RESID 89 (Y): N 124.849 124.849 128.277 -3.428 RESID 89 (Y): C 176.382 176.382 174.775 1.607 RESID 89 (Y): CA 55.042 55.042 58.362 -3.320 RESID 89 (Y): H 8.815 8.815 8.599 0.216 RESID 90 (F): N 122.137 122.137 126.781 -4.644 RESID 90 (F): C 176.304 176.304 175.289 1.015 RESID 90 (F): CA 57.821 57.821 57.219 0.602 RESID 90 (F): CB 38.460 38.460 40.077 -1.617 RESID 90 (F): H 9.171 9.171 8.738 0.433 RESID 91 (G): N 108.961 108.961 115.113 -6.152 RESID 91 (G): C 172.748 172.748 172.838 -0.090 RESID 91 (G): CA 44.331 44.331 44.836 -0.505 RESID 91 (G): H 9.342 9.342 7.773 1.569 RESID 92 (D): N 119.869 119.869 120.145 -0.276 RESID 92 (D): C 175.968 175.968 175.989 -0.021 RESID 92 (D): CA 51.622 51.622 54.037 -2.415 RESID 92 (D): CB 41.563 41.563 41.862 -0.299 RESID 92 (D): H 8.612 8.612 8.337 0.275 RESID 93 (A): N 117.665 117.665 119.586 -1.921 RESID 93 (A): C 178.748 178.748 176.497 2.251 RESID 93 (A): CA 53.180 53.180 52.041 1.139 RESID 93 (A): CB 16.911 16.911 19.017 -2.107 RESID 93 (A): H 8.673 8.673 7.621 1.052 RESID 94 (S): N 115.062 115.062 114.001 1.061 RESID 94 (S): C 175.348 175.348 173.833 1.515 RESID 94 (S): CA 58.185 58.185 60.099 -1.914 RESID 94 (S): CB 62.757 62.757 62.597 0.160 RESID 94 (S): H 8.902 8.902 8.711 0.191 RESID 95 (S): N 120.754 120.754 114.452 6.302 RESID 95 (S): CA 58.451 58.451 57.395 1.056 RESID 95 (S): CB 62.580 62.580 64.826 -2.247 RESID 95 (S): H 7.922 7.922 7.956 -0.034 RESID 96 (K): N 120.924 120.924 120.858 0.066 RESID 96 (K): CA 54.599 54.599 58.630 -4.031 RESID 96 (K): CB 31.366 31.366 32.708 -1.341 RESID 96 (K): H 8.555 8.555 8.278 0.277 RESID 97 (F): N 117.773 117.773 116.683 1.090 RESID 97 (F): CA 54.688 54.688 57.919 -3.231 RESID 97 (F): CB 40.322 40.322 40.187 0.135 RESID 97 (F): H 7.596 7.596 7.785 -0.189 RESID 98 (R): N 120.982 120.982 117.976 3.006 RESID 98 (R): C 173.047 173.047 173.701 -0.654 RESID 98 (R): CA 52.471 52.471 54.042 -1.571 RESID 98 (R): CB 31.632 31.632 30.580 1.052 RESID 98 (R): H 8.823 8.823 8.297 0.526 RESID 100 (Y): N 117.775 117.775 113.468 4.307 RESID 100 (Y): C 173.047 173.047 173.176 -0.129 RESID 100 (Y): CA 54.954 54.954 56.584 -1.630 RESID 100 (Y): CB 39.524 39.524 39.555 -0.031 RESID 100 (Y): H 8.885 8.885 8.243 0.642 RESID 101 (V): N 111.744 111.744 117.699 -5.955 RESID 101 (V): C 173.457 173.457 173.648 -0.191 RESID 101 (V): CA 57.105 57.105 60.934 -3.829 RESID 101 (V): CB 34.381 34.381 35.380 -0.999 RESID 101 (V): H 8.365 8.365 8.725 -0.360 RESID 102 (G): N 108.300 108.300 113.049 -4.749 RESID 102 (G): C 171.241 171.241 171.666 -0.425 RESID 102 (G): CA 44.972 44.972 44.649 0.323 RESID 102 (G): H 8.271 8.271 8.595 -0.324 RESID 103 (A): N 120.836 120.836 121.459 -0.623 RESID 103 (A): C 175.614 175.614 175.365 0.249 RESID 103 (A): CA 49.833 49.833 51.531 -1.698 RESID 103 (A): CB 21.718 21.718 22.002 -0.284 RESID 103 (A): H 9.048 9.048 8.431 0.617 RESID 104 (G): N 107.477 107.477 110.748 -3.271 RESID 104 (G): C 171.832 171.832 172.850 -1.018 RESID 104 (G): CA 46.479 46.479 44.208 2.271 RESID 104 (G): H 8.661 8.661 8.646 0.015 RESID 105 (I): N 118.575 118.575 125.863 -7.288 RESID 105 (I): C 172.275 172.275 173.937 -1.662 RESID 105 (I): CA 57.348 57.348 59.236 -1.888 RESID 105 (I): CB 41.652 41.652 41.137 0.515 RESID 105 (I): H 9.020 9.020 9.017 0.003 RESID 106 (N): N 123.879 123.879 128.737 -4.858 RESID 106 (N): C 171.418 171.418 173.918 -2.500 RESID 106 (N): CA 51.584 51.584 51.715 -0.131 RESID 106 (N): CB 40.854 40.854 38.785 2.069 RESID 106 (N): H 9.659 9.659 8.225 1.434 RESID 107 (Y): N 125.744 125.744 129.613 -3.869 RESID 107 (Y): C 173.073 173.073 174.873 -1.800 RESID 107 (Y): CA 54.504 54.504 58.071 -3.567 RESID 107 (Y): CB 40.854 40.854 39.010 1.844 RESID 107 (Y): H 8.273 8.273 8.558 -0.285 RESID 108 (T): N 119.337 119.337 125.763 -6.426 RESID 108 (T): C 172.457 172.457 173.288 -0.831 RESID 108 (T): CA 60.452 60.452 61.217 -0.765 RESID 108 (T): CB 69.319 69.319 71.394 -2.075 RESID 108 (T): H 8.446 8.446 8.631 -0.185 RESID 109 (T): N 118.655 118.655 116.344 2.311 RESID 109 (T): C 171.625 171.625 173.869 -2.244 RESID 109 (T): CA 56.810 56.810 59.876 -3.066 RESID 109 (T): H 7.548 7.548 8.259 -0.711 RESID 112 (D): N 116.796 116.796 121.502 -4.706 RESID 112 (D): C 175.490 175.490 173.889 1.601 RESID 112 (D): CA 53.884 53.884 53.280 0.604 RESID 112 (D): CB 37.662 37.662 42.304 -4.642 RESID 112 (D): H 8.995 8.995 8.133 0.862 RESID 113 (N): N 117.801 117.801 119.581 -1.780 RESID 113 (N): C 175.702 175.702 175.829 -0.127 RESID 113 (N): CA 50.736 50.736 55.537 -4.801 RESID 113 (N): CB 39.348 39.348 40.688 -1.340 RESID 113 (N): H 8.410 8.410 8.118 0.292 RESID 114 (G): N 107.744 107.744 107.128 0.616 RESID 114 (G): C 171.979 171.979 173.765 -1.786 RESID 114 (G): CA 44.794 44.794 45.199 -0.405 RESID 114 (G): H 8.557 8.557 8.071 0.486 RESID 115 (F): N 119.554 119.554 120.447 -0.893 RESID 115 (F): C 176.192 176.192 174.110 2.082 RESID 115 (F): CA 57.490 57.490 59.204 -1.714 RESID 115 (F): CB 39.081 39.081 38.598 0.483 RESID 115 (F): H 8.607 8.607 8.911 -0.304 RESID 116 (N): N 120.356 120.356 119.222 1.134 RESID 116 (N): C 175.407 175.407 175.141 0.266 RESID 116 (N): CA 50.071 50.071 52.514 -2.443 RESID 116 (N): CB 37.041 37.041 41.536 -4.495 RESID 116 (N): H 8.240 8.240 8.431 -0.191 RESID 117 (D): N 117.610 117.610 122.242 -4.632 RESID 117 (D): C 178.298 178.298 177.846 0.452 RESID 117 (D): CA 57.348 57.348 58.410 -1.062 RESID 117 (D): CB 38.548 38.548 40.976 -2.428 RESID 117 (D): H 8.460 8.460 8.848 -0.388 RESID 118 (H): N 118.493 118.493 118.517 -0.024 RESID 118 (H): C 177.821 177.821 177.340 0.481 RESID 118 (H): CA 56.766 56.766 58.284 -1.518 RESID 118 (H): CB 26.727 26.727 29.759 -3.032 RESID 118 (H): H 8.185 8.185 8.465 -0.280 RESID 119 (G): N 107.937 107.937 107.778 0.159 RESID 119 (G): C 175.082 175.082 175.856 -0.774 RESID 119 (G): CA 46.612 46.612 46.711 -0.099 RESID 119 (G): H 8.788 8.788 8.571 0.217 RESID 120 (K): N 122.898 122.898 122.006 0.892 RESID 120 (K): C 181.612 181.612 179.370 2.242 RESID 120 (K): CA 58.717 58.717 59.138 -0.421 RESID 120 (K): CB 30.656 30.656 32.358 -1.702 RESID 120 (K): H 8.890 8.890 8.287 0.603 RESID 121 (E): N 120.995 120.995 119.444 1.551 RESID 121 (E): C 177.327 177.327 176.609 0.718 RESID 121 (E): CA 57.653 57.653 58.114 -0.461 RESID 121 (E): CB 27.730 27.730 29.396 -1.666 RESID 121 (E): H 8.234 8.234 7.853 0.381 RESID 122 (A): N 119.811 119.811 119.076 0.735 RESID 122 (A): C 176.500 176.500 177.697 -1.197 RESID 122 (A): CA 51.042 51.042 51.098 -0.056 RESID 122 (A): CB 16.710 16.710 19.122 -2.412 RESID 122 (A): H 7.259 7.259 7.142 0.117 RESID 123 (G): N 103.863 103.863 108.412 -4.549 RESID 123 (G): C 175.082 175.082 174.406 0.676 RESID 123 (G): CA 44.264 44.264 46.036 -1.772 RESID 123 (G): H 7.745 7.745 7.636 0.109 RESID 124 (L): N 123.722 123.722 119.916 3.806 RESID 124 (L): C 176.293 176.293 175.709 0.584 RESID 124 (L): CA 53.269 53.269 53.194 0.075 RESID 124 (L): CB 38.016 38.016 44.937 -6.921 RESID 124 (L): H 7.461 7.461 7.559 -0.098 RESID 125 (S): N 114.112 114.112 112.625 1.487 RESID 125 (S): C 173.250 173.250 175.350 -2.100 RESID 125 (S): CA 57.259 57.259 59.131 -1.872 RESID 125 (S): CB 65.684 65.684 61.801 3.883 RESID 125 (S): H 8.809 8.809 8.773 0.036 RESID 126 (D): N 117.817 117.817 118.796 -0.979 RESID 126 (D): C 174.107 174.107 176.183 -2.076 RESID 126 (D): CA 54.593 54.593 54.860 -0.267 RESID 126 (D): CB 38.726 38.726 41.558 -2.832 RESID 126 (D): H 9.035 9.035 8.798 0.237 RESID 127 (L): N 120.160 120.160 119.600 0.560 RESID 127 (L): C 176.726 176.726 175.009 1.717 RESID 127 (L): CA 54.371 54.371 56.162 -1.791 RESID 127 (L): CB 40.322 40.322 42.289 -1.967 RESID 127 (L): H 8.109 8.109 7.948 0.161 RESID 128 (S): N 120.909 120.909 111.813 9.096 RESID 128 (S): C 172.038 172.038 173.340 -1.302 RESID 128 (S): CA 57.120 57.120 57.598 -0.478 RESID 128 (S): CB 64.353 64.353 64.849 -0.496 RESID 128 (S): H 9.499 9.499 8.736 0.763 RESID 129 (L): N 122.260 122.260 125.874 -3.614 RESID 129 (L): C 176.411 176.411 177.413 -1.002 RESID 129 (L): CA 53.839 53.839 55.108 -1.269 RESID 129 (L): CB 42.539 42.539 43.083 -0.544 RESID 129 (L): H 8.182 8.182 8.414 -0.232 RESID 130 (K): N 122.490 122.490 122.077 0.413 RESID 130 (K): C 176.754 176.754 174.808 1.946 RESID 130 (K): CA 55.042 55.042 55.014 0.028 RESID 130 (K): CB 32.518 32.518 33.367 -0.849 RESID 130 (K): H 7.536 7.536 8.449 -0.913 RESID 131 (D): N 123.217 123.217 120.884 2.333 RESID 131 (D): C 175.998 175.998 175.411 0.587 RESID 131 (D): CA 54.460 54.460 55.682 -1.222 RESID 131 (D): CB 40.233 40.233 40.597 -0.364 RESID 131 (D): H 8.782 8.782 8.685 0.097 RESID 132 (S): N 115.445 115.445 117.314 -1.869 RESID 132 (S): C 171.920 171.920 173.712 -1.792 RESID 132 (S): CA 55.790 55.790 58.569 -2.779 RESID 132 (S): CB 64.087 64.087 63.803 0.284 RESID 132 (S): H 9.016 9.016 8.527 0.489 RESID 133 (W): N 124.389 124.389 124.909 -0.520 RESID 133 (W): C 178.243 178.243 175.107 3.136 RESID 133 (W): CA 55.309 55.309 53.538 1.771 RESID 133 (W): CB 31.401 31.401 30.074 1.327 RESID 133 (W): H 7.896 7.896 7.800 0.096 RESID 134 (G): N 107.658 107.658 111.601 -3.943 RESID 134 (G): C 171.123 171.123 173.307 -2.184 RESID 134 (G): CA 44.750 44.750 44.052 0.698 RESID 134 (G): H 8.896 8.896 8.649 0.247 RESID 135 (A): N 122.244 122.244 127.117 -4.873 RESID 135 (A): C 174.875 174.875 176.065 -1.190 RESID 135 (A): CA 51.141 51.141 51.524 -0.383 RESID 135 (A): CB 19.306 19.306 20.423 -1.117 RESID 135 (A): H 8.946 8.946 8.172 0.774 RESID 136 (A): N 118.579 118.579 126.430 -7.851 RESID 136 (A): C 175.434 175.434 175.657 -0.223 RESID 136 (A): CA 49.494 49.494 51.587 -2.093 RESID 136 (A): CB 23.207 23.207 22.790 0.417 RESID 136 (A): H 8.111 8.111 8.208 -0.097 RESID 137 (G): N 105.005 105.005 108.581 -3.576 RESID 137 (G): C 171.300 171.300 173.205 -1.905 RESID 137 (G): CA 43.182 43.182 44.462 -1.280 RESID 137 (G): H 8.933 8.933 8.236 0.697 RESID 138 (Q): N 115.695 115.695 124.350 -8.655 RESID 138 (Q): CA 53.263 53.263 53.576 -0.313 RESID 138 (Q): H 8.559 8.559 8.113 0.446 RESID 140 (G): N 110.307 110.307 107.940 2.367 RESID 140 (G): C 171.329 171.329 172.339 -1.010 RESID 140 (G): CA 44.617 44.617 43.887 0.730 RESID 140 (G): H 7.936 7.936 7.605 0.331 RESID 141 (V): N 112.233 112.233 114.612 -2.379 RESID 141 (V): C 171.979 171.979 173.836 -1.857 RESID 141 (V): CA 59.914 59.914 60.356 -0.442 RESID 141 (V): CB 33.937 33.937 34.824 -0.887 RESID 141 (V): H 8.646 8.646 8.638 0.008 RESID 142 (D): N 122.520 122.520 127.724 -5.204 RESID 142 (D): C 175.259 175.259 174.419 0.840 RESID 142 (D): CA 51.711 51.711 54.009 -2.298 RESID 142 (D): CB 43.780 43.780 43.244 0.536 RESID 142 (D): H 7.402 7.402 8.501 -1.099 RESID 143 (Y): N 122.331 122.331 124.408 -2.077 RESID 143 (Y): C 173.870 173.870 173.738 0.132 RESID 143 (Y): CA 54.948 54.948 56.862 -1.914 RESID 143 (Y): CB 40.765 40.765 42.061 -1.296 RESID 143 (Y): H 9.396 9.396 9.137 0.259 RESID 144 (L): N 130.341 130.341 128.738 1.603 RESID 144 (L): C 174.786 174.786 175.335 -0.549 RESID 144 (L): CA 55.524 55.524 54.464 1.060 RESID 144 (L): CB 40.677 40.677 41.216 -0.539 RESID 144 (L): H 8.313 8.313 7.989 0.324 RESID 145 (I): N 124.602 124.602 126.891 -2.289 RESID 145 (I): C 177.593 177.593 174.564 3.029 RESID 145 (I): CA 60.097 60.097 61.687 -1.589 RESID 145 (I): CB 36.864 36.864 39.081 -2.217 RESID 145 (I): H 8.809 8.809 7.866 0.943 RESID 146 (N): N 118.348 118.348 116.261 2.087 RESID 146 (N): CA 51.318 51.318 51.786 -0.468 RESID 146 (N): CB 36.952 36.952 40.039 -3.087 RESID 146 (N): H 8.362 8.362 7.287 1.075 RESID 147 (R): N 113.940 113.940 119.700 -5.760 RESID 147 (R): C 176.470 176.470 175.728 0.742 RESID 147 (R): CA 58.584 58.584 57.398 1.186 RESID 147 (R): CB 28.705 28.705 30.118 -1.413 RESID 147 (R): H 8.072 8.072 8.503 -0.431 RESID 148 (D): N 112.938 112.938 117.386 -4.448 RESID 148 (D): C 174.373 174.373 174.706 -0.333 RESID 148 (D): CA 54.327 54.327 54.187 0.140 RESID 148 (D): CB 42.628 42.628 42.604 0.024 RESID 148 (D): H 7.668 7.668 8.133 -0.465 RESID 149 (W): N 116.148 116.148 115.544 0.604 RESID 149 (W): C 175.574 175.574 173.167 2.407 RESID 149 (W): CA 55.486 55.486 55.618 -0.132 RESID 149 (W): CB 31.720 31.720 29.777 1.943 RESID 149 (W): H 7.788 7.788 6.826 0.962 RESID 150 (L): N 118.106 118.106 117.651 0.455 RESID 150 (L): C 175.141 175.141 175.407 -0.266 RESID 150 (L): CA 52.155 52.155 53.087 -0.932 RESID 150 (L): CB 44.401 44.401 43.627 0.774 RESID 150 (L): H 9.306 9.306 8.748 0.558 RESID 151 (V): N 115.211 115.211 117.193 -1.982 RESID 151 (V): C 173.524 173.524 174.417 -0.893 RESID 151 (V): CA 59.299 59.299 61.699 -2.400 RESID 151 (V): CB 33.849 33.849 33.759 0.090 RESID 151 (V): H 9.293 9.293 8.296 0.997 RESID 152 (N): N 124.526 124.526 126.620 -2.094 RESID 152 (N): CA 51.755 51.755 52.286 -0.531 RESID 152 (N): CB 42.628 42.628 42.320 0.308 RESID 152 (N): H 8.893 8.893 9.149 -0.256 RESID 153 (M): N 118.533 118.533 124.114 -5.581 RESID 153 (M): C 173.987 173.987 174.050 -0.063 RESID 153 (M): CA 54.017 54.017 54.840 -0.823 RESID 153 (M): CB 36.243 36.243 37.877 -1.634 RESID 153 (M): H 8.003 8.003 8.989 -0.986 RESID 154 (S): N 113.225 113.225 115.970 -2.745 RESID 154 (S): C 172.120 172.120 172.893 -0.773 RESID 154 (S): CA 56.550 56.550 57.127 -0.577 RESID 154 (S): CB 64.619 64.619 66.442 -1.823 RESID 154 (S): H 9.191 9.191 9.046 0.145 RESID 155 (V): N 119.543 119.543 119.732 -0.189 RESID 155 (V): C 173.973 173.973 174.227 -0.254 RESID 155 (V): CA 59.382 59.382 60.645 -1.262 RESID 155 (V): H 9.190 9.190 8.291 0.899 RESID 156 (W): N 124.596 124.596 123.127 1.469 RESID 156 (W): C 175.237 175.237 174.427 0.810 RESID 156 (W): CA 53.263 53.263 56.101 -2.838 RESID 156 (W): CB 33.228 33.228 30.210 3.018 RESID 156 (W): H 9.883 9.883 6.982 2.901 RESID 160 (I): N 123.211 123.211 115.226 7.985 RESID 160 (I): C 173.545 173.545 173.775 -0.230 RESID 160 (I): CA 60.269 60.269 58.931 1.338 RESID 160 (I): H 7.948 7.948 7.753 0.195 RESID 161 (D): N 128.357 128.357 123.578 4.779 RESID 161 (D): CA 52.421 52.421 53.339 -0.918 RESID 161 (D): CB 41.830 41.830 41.766 0.064 RESID 161 (D): H 8.302 8.302 8.072 0.230 RESID 162 (T): N 117.472 117.472 120.345 -2.873 RESID 162 (T): CA 57.259 57.259 60.488 -3.229 RESID 162 (T): CB 68.167 68.167 69.740 -1.573 RESID 162 (T): H 8.788 8.788 7.960 0.828 RESID 163 (T): N 120.189 120.189 123.098 -2.909 RESID 163 (T): CA 60.629 60.629 61.885 -1.256 RESID 163 (T): CB 68.278 68.278 69.007 -0.729 RESID 163 (T): H 8.429 8.429 8.528 -0.099 RESID 164 (A): N 127.991 127.991 128.350 -0.359 RESID 164 (A): C 174.993 174.993 175.892 -0.899 RESID 164 (A): CA 49.190 49.190 50.446 -1.256 RESID 164 (A): CB 18.951 18.951 20.995 -2.044 RESID 164 (A): H 9.428 9.428 8.821 0.607 RESID 165 (N): N 122.214 122.214 125.816 -3.602 RESID 165 (N): C 173.047 173.047 173.961 -0.914 RESID 165 (N): CA 51.141 51.141 52.874 -1.733 RESID 165 (N): CB 40.056 40.056 40.193 -0.137 RESID 165 (N): H 9.216 9.216 8.399 0.817 RESID 166 (Y): N 116.330 116.330 121.685 -5.355 RESID 166 (Y): C 172.260 172.260 173.729 -1.469 RESID 166 (Y): CA 55.397 55.397 55.726 -0.329 RESID 166 (Y): CB 37.662 37.662 40.480 -2.818 RESID 166 (Y): H 7.816 7.816 8.916 -1.100 RESID 167 (K): N 117.734 117.734 125.584 -7.850 RESID 167 (K): C 174.760 174.760 174.770 -0.010 RESID 167 (K): CA 53.751 53.751 55.119 -1.368 RESID 167 (K): CB 34.381 34.381 33.997 0.384 RESID 167 (K): H 9.100 9.100 8.784 0.316 RESID 168 (L): N 121.623 121.623 127.169 -5.546 RESID 168 (L): C 177.877 177.877 177.260 0.617 RESID 168 (L): CA 52.509 52.509 53.824 -1.315 RESID 168 (L): CB 42.894 42.894 41.969 0.925 RESID 168 (L): H 8.372 8.372 8.453 -0.081 RESID 169 (G): N 119.264 119.264 112.997 6.267 RESID 169 (G): C 175.602 175.602 174.739 0.863 RESID 169 (G): CA 46.257 46.257 44.542 1.715 RESID 169 (G): H 9.603 9.603 8.452 1.151 RESID 170 (G): N 104.659 104.659 107.341 -2.682 RESID 170 (G): C 172.570 172.570 173.456 -0.886 RESID 170 (G): CA 44.040 44.040 44.792 -0.752 RESID 170 (G): H 8.381 8.381 7.972 0.409 RESID 171 (A): N 123.570 123.570 122.583 0.987 RESID 171 (A): C 177.569 177.569 176.247 1.322 RESID 171 (A): CA 49.893 49.893 51.692 -1.799 RESID 171 (A): CB 18.330 18.330 20.023 -1.693 RESID 171 (A): H 7.650 7.650 7.790 -0.140 RESID 172 (Q): N 124.057 124.057 122.786 1.271 RESID 172 (Q): C 174.869 174.869 174.929 -0.060 RESID 172 (Q): CA 56.018 56.018 55.574 0.444 RESID 172 (Q): CB 28.173 28.173 27.608 0.565 RESID 172 (Q): H 8.840 8.840 8.562 0.278 RESID 173 (Q): N 124.328 124.328 124.879 -0.551 RESID 173 (Q): C 174.953 174.953 174.051 0.902 RESID 173 (Q): CA 52.155 52.155 54.134 -1.979 RESID 173 (Q): CB 29.415 29.415 32.491 -3.076 RESID 173 (Q): H 9.023 9.023 7.606 1.417 RESID 174 (H): N 115.629 115.629 122.617 -6.988 RESID 174 (H): C 173.103 173.103 173.887 -0.784 RESID 174 (H): CA 53.446 53.446 53.873 -0.427 RESID 174 (H): CB 29.681 29.681 30.409 -0.728 RESID 174 (H): H 8.227 8.227 8.150 0.077 RESID 175 (D): N 120.615 120.615 124.867 -4.252 RESID 175 (D): C 175.013 175.013 175.857 -0.844 RESID 175 (D): CA 52.731 52.731 53.255 -0.524 RESID 175 (D): CB 45.111 45.111 44.216 0.895 RESID 175 (D): H 8.964 8.964 8.686 0.278 RESID 176 (S): N 118.175 118.175 117.388 0.787 RESID 176 (S): C 173.496 173.496 175.128 -1.632 RESID 176 (S): CA 57.697 57.697 58.532 -0.835 RESID 176 (S): CB 62.757 62.757 63.265 -0.508 RESID 176 (S): H 9.137 9.137 8.557 0.580 RESID 177 (V): N 123.737 123.737 127.060 -3.323 RESID 177 (V): C 173.398 173.398 176.046 -2.648 RESID 177 (V): CA 60.277 60.277 63.032 -2.755 RESID 177 (V): CB 32.518 32.518 32.219 0.299 RESID 177 (V): H 8.492 8.492 8.280 0.212 RESID 178 (R): N 127.628 127.628 125.895 1.733 RESID 178 (R): C 175.097 175.097 175.172 -0.075 RESID 178 (R): CA 54.017 54.017 55.583 -1.566 RESID 178 (R): CB 29.149 29.149 29.773 -0.625 RESID 178 (R): H 8.513 8.513 8.458 0.055 RESID 182 (W): N 115.616 115.616 119.448 -3.832 RESID 182 (W): C 176.613 176.613 174.870 1.743 RESID 182 (W): CA 55.228 55.228 56.363 -1.135 RESID 182 (W): CB 31.809 31.809 29.813 1.996 RESID 182 (W): H 7.491 7.491 7.258 0.233 RESID 183 (V): N 121.618 121.618 123.587 -1.969 RESID 183 (V): CA 58.628 58.628 61.556 -2.928 RESID 183 (V): CB 32.696 32.696 34.224 -1.528 RESID 183 (V): H 9.372 9.372 8.873 0.499 RESID 185 (M): N 129.032 129.032 126.874 2.158 RESID 185 (M): C 172.186 172.186 174.179 -1.993 RESID 185 (M): CA 53.091 53.091 54.662 -1.571 RESID 185 (M): CB 33.405 33.405 35.051 -1.646 RESID 185 (M): H 9.615 9.615 8.754 0.861 RESID 186 (F): N 124.085 124.085 120.963 3.122 RESID 186 (F): C 174.816 174.816 173.675 1.141 RESID 186 (F): CA 55.131 55.131 56.465 -1.334 RESID 186 (F): CB 40.588 40.588 41.065 -0.477 RESID 186 (F): H 7.976 7.976 8.347 -0.371 RESID 187 (S): N 116.369 116.369 117.855 -1.486 RESID 187 (S): C 171.305 171.305 172.322 -1.017 RESID 187 (S): CA 57.348 57.348 57.752 -0.404 RESID 187 (S): CB 66.127 66.127 67.611 -1.484 RESID 187 (S): H 9.355 9.355 9.269 0.086 RESID 188 (A): N 119.248 119.248 121.632 -2.384 RESID 188 (A): C 175.996 175.996 175.829 0.167 RESID 188 (A): CA 49.085 49.085 51.460 -2.375 RESID 188 (A): CB 21.079 21.079 22.273 -1.194 RESID 188 (A): H 8.300 8.300 8.327 -0.027 RESID 189 (G): N 104.914 104.914 110.174 -5.260 RESID 189 (G): C 170.650 170.650 172.110 -1.460 RESID 189 (G): CA 44.046 44.046 46.142 -2.096 RESID 189 (G): H 9.235 9.235 8.373 0.862 RESID 190 (Y): N 121.149 121.149 119.713 1.436 RESID 190 (Y): C 173.608 173.608 173.662 -0.054 RESID 190 (Y): CA 55.131 55.131 57.657 -2.526 RESID 190 (Y): CB 42.362 42.362 42.152 0.210 RESID 190 (Y): H 8.865 8.865 7.910 0.955 RESID 191 (R): N 125.697 125.697 121.149 4.548 RESID 191 (R): CA 53.529 53.529 53.681 -0.152 RESID 191 (R): CB 29.947 29.947 33.319 -3.373 RESID 191 (R): H 7.469 7.469 7.479 -0.010 N HA C CA CB H RESID 3 (E): -3.492 ----- 0.166 -2.598 -2.950 -1.166 RESID 4 (A): -3.859 ----- 1.433 -0.391 0.128 0.114 RESID 5 (G): 5.296 ----- -0.320 -1.289 ----- 1.389 RESID 6 (E): 3.504 ----- -0.152 1.960 -2.275 0.632 RESID 7 (F): 5.396 ----- -1.160 -1.886 0.234 0.347 RESID 8 (F): -0.569 ----- -2.672 -1.070 -1.215 -0.248 RESID 9 (M): -4.418 ----- -0.194 -3.109 2.162 -0.507 RESID 10 (R): -5.738 ----- 1.514 -0.526 -1.486 -0.579 RESID 11 (A): -7.389 ----- 0.735 -1.188 0.054 1.126 RESID 12 (G): -1.526 ----- 0.345 -0.593 ----- -0.074 RESID 13 (S): 1.954 ----- 0.270 -0.064 -0.678 1.073 RESID 14 (A): -1.372 ----- ----- -2.239 -1.545 1.009 RESID 15 (T): 0.594 ----- 1.767 -1.008 1.548 0.698 RESID 16 (V): 3.780 ----- -0.503 -0.054 -2.435 0.836 RESID 17 (R): 3.365 ----- -1.401 -2.427 -0.265 0.769 RESID 19 (T): 0.301 ----- ----- -1.951 -0.005 -0.099 RESID 20 (E): 1.286 ----- 0.869 -0.840 -2.938 0.572 RESID 21 (G): -0.137 ----- -0.431 -0.574 ----- -0.068 RESID 22 (A): 1.156 ----- 0.440 0.120 -1.316 0.599 RESID 23 (G): 0.047 ----- 0.136 -0.518 ----- 0.151 RESID 24 (G): -1.393 ----- -0.093 -0.836 ----- -0.017 RESID 25 (T): -0.194 ----- 1.175 -0.121 -0.493 0.313 RESID 26 (L): 1.466 ----- 1.748 0.093 -2.369 0.891 RESID 27 (G): -0.501 ----- -0.898 -0.616 ----- -0.115 RESID 28 (S): -1.019 ----- ----- 0.730 0.602 -0.074 RESID 29 (L): 1.874 ----- -0.260 -0.910 -2.833 0.693 RESID 30 (G): 0.637 ----- -0.847 -0.501 ----- -0.308 RESID 31 (G): -2.432 ----- -0.096 -0.432 ----- -0.003 RESID 32 (F): -3.309 ----- 1.036 0.561 -1.620 0.548 RESID 33 (S): -1.576 ----- 1.137 -3.304 -0.569 -0.071 RESID 34 (V): -1.175 ----- ----- -1.861 -2.164 0.437 RESID 35 (T): -2.400 ----- ----- -0.567 1.198 -0.321 RESID 36 (N): -3.340 ----- ----- -2.112 -1.040 0.176 RESID 37 (N): -3.701 ----- ----- 1.924 3.580 0.001 RESID 38 (T): 5.502 ----- ----- -1.609 0.141 -0.309 RESID 40 (L): 0.419 ----- ----- 0.220 -4.125 -1.514 RESID 41 (G): 1.061 ----- -0.587 -2.508 ----- 0.362 RESID 42 (L): 4.110 ----- 0.291 -2.236 -0.689 0.039 RESID 43 (T): -2.433 ----- 0.740 -1.591 -2.047 0.233 RESID 44 (F): -0.888 ----- -1.027 -1.025 -2.023 -0.512 RESID 45 (T): -0.094 ----- -2.047 0.392 -2.991 -1.165 RESID 46 (Y): -4.822 ----- 1.096 -0.982 1.278 0.175 RESID 47 (M): -2.592 ----- 0.435 -3.518 -7.722 -0.314 RESID 48 (A): 4.862 ----- 1.433 0.569 -2.075 0.413 RESID 49 (T): -5.569 ----- -1.005 -4.887 2.130 0.041 RESID 50 (D): -8.562 ----- 0.211 0.455 -1.073 0.104 RESID 51 (N): -2.190 ----- -1.358 0.301 2.403 -0.467 RESID 52 (I): 7.013 ----- 1.217 0.846 -3.479 0.370 RESID 53 (G): 2.648 ----- -0.662 -1.432 ----- 0.049 RESID 54 (V): -2.504 ----- -1.680 -1.518 0.087 0.309 RESID 55 (E): -1.066 ----- -1.606 -1.682 3.060 0.267 RESID 56 (L): 0.594 ----- -0.635 -1.705 1.491 -0.098 RESID 57 (L): -0.851 ----- 0.175 -0.339 -1.708 0.188 RESID 58 (A): -2.498 ----- -2.214 -2.041 -1.758 0.502 RESID 59 (A): -6.958 ----- -0.356 -1.120 -1.604 -1.395 RESID 60 (T): -8.674 ----- -2.972 -1.701 -4.304 -0.783 RESID 62 (F): 3.894 ----- -0.353 -1.730 0.253 -0.065 RESID 63 (R): -4.915 ----- 0.145 -3.552 -1.481 -1.110 RESID 64 (H): -1.222 ----- ----- -3.086 ----- -0.003 RESID 66 (I): -1.673 ----- 0.634 -1.278 -2.902 0.208 RESID 67 (G): 2.117 ----- -0.203 -0.515 ----- 0.291 RESID 68 (T): -7.152 ----- 2.198 -2.198 0.355 -0.061 RESID 69 (R): -0.851 ----- 2.392 1.078 -2.228 0.100 RESID 70 (A): -5.998 ----- 1.169 -1.057 -0.640 -0.299 RESID 71 (T): -4.473 ----- -0.069 -3.078 1.263 -0.399 RESID 72 (G): 1.961 ----- 0.224 -1.824 ----- 0.547 RESID 73 (D): 1.870 ----- 1.903 -1.761 -1.208 0.228 RESID 74 (I): 3.850 ----- 1.207 -0.018 0.302 1.263 RESID 75 (A): -5.737 ----- ----- -0.548 0.657 -0.118 RESID 76 (T): 0.421 ----- -0.449 -0.841 0.398 0.042 RESID 77 (V): -1.723 ----- 1.650 -2.308 -0.914 0.367 RESID 78 (H): -7.126 ----- 0.013 -0.772 -0.719 0.163 RESID 79 (H): -6.736 ----- 0.208 0.921 0.318 0.070 RESID 80 (L): -2.972 ----- 0.741 -1.660 3.831 -0.515 RESID 83 (T): 0.138 ----- -1.802 0.636 -0.128 -0.985 RESID 84 (L): 6.787 ----- -0.878 -1.792 -1.139 0.382 RESID 85 (M): -0.727 ----- 0.998 -2.159 -1.851 0.809 RESID 86 (A): -3.415 ----- 0.235 -2.154 -1.256 0.127 RESID 87 (Q): -6.656 ----- 1.574 -1.765 1.369 0.255 RESID 88 (W): -10.164 ----- 0.655 -0.862 -2.828 -0.370 RESID 89 (Y): -3.428 ----- 1.607 -3.320 ----- 0.216 RESID 90 (F): -4.644 ----- 1.015 0.602 -1.617 0.433 RESID 91 (G): -6.152 ----- -0.090 -0.505 ----- 1.569 RESID 92 (D): -0.276 ----- -0.021 -2.415 -0.299 0.275 RESID 93 (A): -1.921 ----- 2.251 1.139 -2.107 1.052 RESID 94 (S): 1.061 ----- 1.515 -1.914 0.160 0.191 RESID 95 (S): 6.302 ----- ----- 1.056 -2.247 -0.034 RESID 96 (K): 0.066 ----- ----- -4.031 -1.341 0.277 RESID 97 (F): 1.090 ----- ----- -3.231 0.135 -0.189 RESID 98 (R): 3.006 ----- -0.654 -1.571 1.052 0.526 RESID 100 (Y): 4.307 ----- -0.129 -1.630 -0.031 0.642 RESID 101 (V): -5.955 ----- -0.191 -3.829 -0.999 -0.360 RESID 102 (G): -4.749 ----- -0.425 0.323 ----- -0.324 RESID 103 (A): -0.623 ----- 0.249 -1.698 -0.284 0.617 RESID 104 (G): -3.271 ----- -1.018 2.271 ----- 0.015 RESID 105 (I): -7.288 ----- -1.662 -1.888 0.515 0.003 RESID 106 (N): -4.858 ----- -2.500 -0.131 2.069 1.434 RESID 107 (Y): -3.869 ----- -1.800 -3.567 1.844 -0.285 RESID 108 (T): -6.426 ----- -0.831 -0.765 -2.075 -0.185 RESID 109 (T): 2.311 ----- -2.244 -3.066 ----- -0.711 RESID 112 (D): -4.706 ----- 1.601 0.604 -4.642 0.862 RESID 113 (N): -1.780 ----- -0.127 -4.801 -1.340 0.292 RESID 114 (G): 0.616 ----- -1.786 -0.405 ----- 0.486 RESID 115 (F): -0.893 ----- 2.082 -1.714 0.483 -0.304 RESID 116 (N): 1.134 ----- 0.266 -2.443 -4.495 -0.191 RESID 117 (D): -4.632 ----- 0.452 -1.062 -2.428 -0.388 RESID 118 (H): -0.024 ----- 0.481 -1.518 -3.032 -0.280 RESID 119 (G): 0.159 ----- -0.774 -0.099 ----- 0.217 RESID 120 (K): 0.892 ----- 2.242 -0.421 -1.702 0.603 RESID 121 (E): 1.551 ----- 0.718 -0.461 -1.666 0.381 RESID 122 (A): 0.735 ----- -1.197 -0.056 -2.412 0.117 RESID 123 (G): -4.549 ----- 0.676 -1.772 ----- 0.109 RESID 124 (L): 3.806 ----- 0.584 0.075 -6.921 -0.098 RESID 125 (S): 1.487 ----- -2.100 -1.872 3.883 0.036 RESID 126 (D): -0.979 ----- -2.076 -0.267 -2.832 0.237 RESID 127 (L): 0.560 ----- 1.717 -1.791 -1.967 0.161 RESID 128 (S): 9.096 ----- -1.302 -0.478 -0.496 0.763 RESID 129 (L): -3.614 ----- -1.002 -1.269 -0.544 -0.232 RESID 130 (K): 0.413 ----- 1.946 0.028 -0.849 -0.913 RESID 131 (D): 2.333 ----- 0.587 -1.222 -0.364 0.097 RESID 132 (S): -1.869 ----- -1.792 -2.779 0.284 0.489 RESID 133 (W): -0.520 ----- 3.136 1.771 1.327 0.096 RESID 134 (G): -3.943 ----- -2.184 0.698 ----- 0.247 RESID 135 (A): -4.873 ----- -1.190 -0.383 -1.117 0.774 RESID 136 (A): -7.851 ----- -0.223 -2.093 0.417 -0.097 RESID 137 (G): -3.576 ----- -1.905 -1.280 ----- 0.697 RESID 138 (Q): -8.655 ----- ----- -0.313 ----- 0.446 RESID 140 (G): 2.367 ----- -1.010 0.730 ----- 0.331 RESID 141 (V): -2.379 ----- -1.857 -0.442 -0.887 0.008 RESID 142 (D): -5.204 ----- 0.840 -2.298 0.536 -1.099 RESID 143 (Y): -2.077 ----- 0.132 -1.914 -1.296 0.259 RESID 144 (L): 1.603 ----- -0.549 1.060 -0.539 0.324 RESID 145 (I): -2.289 ----- 3.029 -1.589 -2.217 0.943 RESID 146 (N): 2.087 ----- ----- -0.468 -3.087 1.075 RESID 147 (R): -5.760 ----- 0.742 1.186 -1.413 -0.431 RESID 148 (D): -4.448 ----- -0.333 0.140 0.024 -0.465 RESID 149 (W): 0.604 ----- 2.407 -0.132 1.943 0.962 RESID 150 (L): 0.455 ----- -0.266 -0.932 0.774 0.558 RESID 151 (V): -1.982 ----- -0.893 -2.400 0.090 0.997 RESID 152 (N): -2.094 ----- ----- -0.531 0.308 -0.256 RESID 153 (M): -5.581 ----- -0.063 -0.823 -1.634 -0.986 RESID 154 (S): -2.745 ----- -0.773 -0.577 -1.823 0.145 RESID 155 (V): -0.189 ----- -0.254 -1.262 ----- 0.899 RESID 156 (W): 1.469 ----- 0.810 -2.838 3.018 2.901 RESID 160 (I): 7.985 ----- -0.230 1.338 ----- 0.195 RESID 161 (D): 4.779 ----- ----- -0.918 0.064 0.230 RESID 162 (T): -2.873 ----- ----- -3.229 -1.573 0.828 RESID 163 (T): -2.909 ----- ----- -1.256 -0.729 -0.099 RESID 164 (A): -0.359 ----- -0.899 -1.256 -2.044 0.607 RESID 165 (N): -3.602 ----- -0.914 -1.733 -0.137 0.817 RESID 166 (Y): -5.355 ----- -1.469 -0.329 -2.818 -1.100 RESID 167 (K): -7.850 ----- -0.010 -1.368 0.384 0.316 RESID 168 (L): -5.546 ----- 0.617 -1.315 0.925 -0.081 RESID 169 (G): 6.267 ----- 0.863 1.715 ----- 1.151 RESID 170 (G): -2.682 ----- -0.886 -0.752 ----- 0.409 RESID 171 (A): 0.987 ----- 1.322 -1.799 -1.693 -0.140 RESID 172 (Q): 1.271 ----- -0.060 0.444 0.565 0.278 RESID 173 (Q): -0.551 ----- 0.902 -1.979 -3.076 1.417 RESID 174 (H): -6.988 ----- -0.784 -0.427 -0.728 0.077 RESID 175 (D): -4.252 ----- -0.844 -0.524 0.895 0.278 RESID 176 (S): 0.787 ----- -1.632 -0.835 -0.508 0.580 RESID 177 (V): -3.323 ----- -2.648 -2.755 0.299 0.212 RESID 178 (R): 1.733 ----- -0.075 -1.566 -0.625 0.055 RESID 182 (W): -3.832 ----- 1.743 -1.135 1.996 0.233 RESID 183 (V): -1.969 ----- ----- -2.928 -1.528 0.499 RESID 185 (M): 2.158 ----- -1.993 -1.571 -1.646 0.861 RESID 186 (F): 3.122 ----- 1.141 -1.334 -0.477 -0.371 RESID 187 (S): -1.486 ----- -1.017 -0.404 -1.484 0.086 RESID 188 (A): -2.384 ----- 0.167 -2.375 -1.194 -0.027 RESID 189 (G): -5.260 ----- -1.460 -2.096 ----- 0.862 RESID 190 (Y): 1.436 ----- -0.054 -2.526 0.210 0.955 RESID 191 (R): 4.548 ----- ----- -0.152 -3.373 -0.010 DATA CS_STAT_INFO N RMS: 3.894 ppm Count: 173 Average Difference: 1.184 +/- 3.720 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: 1.267 ppm Count: 151 Average Difference: 0.061 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.749 ppm Count: 173 Average Difference: 1.112 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 2.041 ppm Count: 143 Average Difference: 0.822 +/- 1.875 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 173 Average Difference: -0.180 +/- 0.593 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 117.949 1.265 RESID 2 (H): C 171.081 171.081 172.905 -1.824 RESID 2 (H): CA 52.288 52.288 55.711 -3.422 RESID 2 (H): CB 23.296 23.296 30.014 -6.718 RESID 2 (H): H 8.422 8.422 7.994 0.428 RESID 3 (E): N 113.500 113.500 119.220 -5.720 RESID 3 (E): C 174.619 174.619 174.915 -0.296 RESID 3 (E): CA 53.662 53.662 54.315 -0.652 RESID 3 (E): CB 29.415 29.415 32.180 -2.765 RESID 3 (E): H 6.642 6.642 7.779 -1.137 RESID 4 (A): N 120.680 120.680 122.543 -1.863 RESID 4 (A): C 178.439 178.439 178.004 0.435 RESID 4 (A): CA 52.376 52.376 54.223 -1.847 RESID 4 (A): CB 17.443 17.443 18.812 -1.369 RESID 4 (A): H 8.701 8.701 8.414 0.287 RESID 5 (G): N 112.786 112.786 110.625 2.161 RESID 5 (G): C 173.309 173.309 173.889 -0.580 RESID 5 (G): CA 43.553 43.553 44.846 -1.293 RESID 5 (G): H 9.294 9.294 8.757 0.537 RESID 6 (E): N 121.755 121.755 122.319 -0.564 RESID 6 (E): C 173.693 173.693 174.893 -1.200 RESID 6 (E): CA 56.018 56.018 55.537 0.481 RESID 6 (E): CB 31.188 31.188 29.543 1.645 RESID 6 (E): H 7.955 7.955 7.561 0.394 RESID 7 (F): N 124.802 124.802 119.581 5.221 RESID 7 (F): C 174.039 174.039 174.077 -0.038 RESID 7 (F): CA 54.333 54.333 54.551 -0.218 RESID 7 (F): CB 41.741 41.741 41.287 0.454 RESID 7 (F): H 8.648 8.648 7.304 1.344 RESID 8 (F): N 121.132 121.132 119.490 1.642 RESID 8 (F): C 171.861 171.861 174.293 -2.432 RESID 8 (F): CA 54.549 54.549 56.938 -2.389 RESID 8 (F): CB 40.677 40.677 42.901 -2.224 RESID 8 (F): H 8.574 8.574 8.818 -0.244 RESID 9 (M): N 120.391 120.391 121.951 -1.560 RESID 9 (M): C 174.166 174.166 173.969 0.197 RESID 9 (M): CA 52.199 52.199 54.959 -2.760 RESID 9 (M): CB 37.307 37.307 35.537 1.770 RESID 9 (M): H 8.541 8.541 8.919 -0.378 RESID 10 (R): N 117.892 117.892 123.434 -5.542 RESID 10 (R): C 175.289 175.289 174.342 0.947 RESID 10 (R): CA 53.446 53.446 54.789 -1.343 RESID 10 (R): CB 31.366 31.366 35.836 -4.470 RESID 10 (R): H 8.357 8.357 8.944 -0.587 RESID 11 (A): N 119.664 119.664 122.738 -3.074 RESID 11 (A): C 176.057 176.057 177.000 -0.943 RESID 11 (A): CA 49.632 49.632 50.917 -1.285 RESID 11 (A): CB 21.518 21.518 19.897 1.621 RESID 11 (A): H 9.154 9.154 8.647 0.507 RESID 12 (G): N 106.262 106.262 106.435 -0.173 RESID 12 (G): C 172.068 172.068 173.110 -1.042 RESID 12 (G): CA 45.149 45.149 44.648 0.501 RESID 12 (G): H 8.655 8.655 8.037 0.618 RESID 13 (S): N 116.893 116.893 122.551 -5.658 RESID 13 (S): C 173.604 173.604 172.072 1.532 RESID 13 (S): CA 56.367 56.367 56.941 -0.574 RESID 13 (S): CB 64.087 64.087 63.297 0.790 RESID 13 (S): H 8.644 8.644 7.821 0.823 RESID 14 (A): N 125.234 125.234 125.144 0.090 RESID 14 (A): CA 49.627 49.627 51.003 -1.376 RESID 14 (A): CB 18.330 18.330 21.926 -3.596 RESID 14 (A): H 9.120 9.120 7.777 1.343 RESID 15 (T): N 121.303 121.303 116.765 4.538 RESID 15 (T): C 175.230 175.230 173.788 1.442 RESID 15 (T): CA 60.895 60.895 60.218 0.678 RESID 15 (T): CB 70.029 70.029 70.885 -0.856 RESID 15 (T): H 9.351 9.351 8.336 1.015 RESID 16 (V): N 126.781 126.781 117.699 9.082 RESID 16 (V): C 174.432 174.432 174.103 0.329 RESID 16 (V): CA 60.806 60.806 60.677 0.129 RESID 16 (V): CB 30.922 30.922 34.309 -3.386 RESID 16 (V): H 9.110 9.110 8.486 0.624 RESID 17 (R): N 129.806 129.806 125.603 4.203 RESID 17 (R): C 173.440 173.440 173.728 -0.288 RESID 17 (R): CA 51.407 51.407 52.993 -1.586 RESID 17 (R): CB 30.302 30.302 32.616 -2.314 RESID 17 (R): H 9.325 9.325 8.218 1.107 RESID 19 (T): N 114.402 114.402 117.911 -3.509 RESID 19 (T): CA 61.022 61.022 62.585 -1.563 RESID 19 (T): CB 69.142 69.142 68.496 0.646 RESID 19 (T): H 8.021 8.021 7.852 0.169 RESID 20 (E): N 123.598 123.598 126.529 -2.931 RESID 20 (E): C 177.007 177.007 175.614 1.393 RESID 20 (E): CA 55.480 55.480 55.187 0.293 RESID 20 (E): CB 28.794 28.794 31.326 -2.532 RESID 20 (E): H 8.601 8.601 8.352 0.249 RESID 21 (G): N 110.237 110.237 110.045 0.192 RESID 21 (G): C 174.077 174.077 173.960 0.117 RESID 21 (G): CA 44.661 44.661 45.008 -0.347 RESID 21 (G): H 8.530 8.530 8.288 0.242 RESID 22 (A): N 123.476 123.476 123.506 -0.030 RESID 22 (A): C 178.158 178.158 178.060 0.098 RESID 22 (A): CA 51.755 51.755 53.855 -2.100 RESID 22 (A): CB 17.778 17.778 19.265 -1.487 RESID 22 (A): H 8.279 8.279 8.270 0.009 RESID 23 (G): N 107.265 107.265 102.545 4.720 RESID 23 (G): C 174.727 174.727 175.350 -0.623 RESID 23 (G): CA 44.440 44.440 46.123 -1.683 RESID 23 (G): H 8.452 8.452 8.667 -0.215 RESID 24 (G): N 108.306 108.306 108.303 0.003 RESID 24 (G): C 174.786 174.786 175.042 -0.256 RESID 24 (G): CA 44.440 44.440 44.811 -0.371 RESID 24 (G): H 8.221 8.221 7.875 0.346 RESID 25 (T): N 114.381 114.381 114.238 0.143 RESID 25 (T): C 175.170 175.170 175.237 -0.067 RESID 25 (T): CA 61.599 61.599 61.977 -0.378 RESID 25 (T): CB 68.521 68.521 68.999 -0.478 RESID 25 (T): H 8.213 8.213 7.735 0.478 RESID 26 (L): N 123.038 123.038 125.615 -2.577 RESID 26 (L): C 177.918 177.918 175.659 2.259 RESID 26 (L): CA 54.682 54.682 54.371 0.311 RESID 26 (L): CB 40.145 40.145 41.167 -1.022 RESID 26 (L): H 8.425 8.425 7.897 0.528 RESID 27 (G): N 108.786 108.786 109.711 -0.925 RESID 27 (G): C 175.023 175.023 173.716 1.307 RESID 27 (G): CA 44.839 44.839 44.918 -0.079 RESID 27 (G): H 8.260 8.260 7.625 0.635 RESID 28 (S): N 116.175 116.175 118.890 -2.715 RESID 28 (S): CA 58.140 58.140 57.410 0.730 RESID 28 (S): CB 62.846 62.846 64.374 -1.528 RESID 28 (S): H 8.330 8.330 8.028 0.302 RESID 29 (L): N 122.260 122.260 121.362 0.898 RESID 29 (L): C 177.512 177.512 179.088 -1.576 RESID 29 (L): CA 54.416 54.416 55.276 -0.860 RESID 29 (L): CB 40.322 40.322 42.307 -1.985 RESID 29 (L): H 8.157 8.157 8.207 -0.050 RESID 30 (G): N 107.575 107.575 106.480 1.095 RESID 30 (G): C 174.225 174.225 175.023 -0.798 RESID 30 (G): CA 44.528 44.528 44.553 -0.025 RESID 30 (G): H 8.144 8.144 8.737 -0.593 RESID 31 (G): N 107.996 107.996 106.059 1.937 RESID 31 (G): C 173.664 173.664 174.543 -0.879 RESID 31 (G): CA 44.218 44.218 44.628 -0.410 RESID 31 (G): H 8.044 8.044 8.083 -0.039 RESID 32 (F): N 119.248 119.248 123.014 -3.766 RESID 32 (F): C 175.495 175.495 174.927 0.568 RESID 32 (F): CA 56.373 56.373 58.460 -2.087 RESID 32 (F): CB 39.258 39.258 39.575 -0.318 RESID 32 (F): H 8.181 8.181 8.040 0.141 RESID 33 (S): N 117.720 117.720 120.608 -2.888 RESID 33 (S): C 173.368 173.368 173.742 -0.374 RESID 33 (S): CA 55.746 55.746 57.652 -1.906 RESID 33 (S): CB 64.265 64.265 63.682 0.583 RESID 33 (S): H 8.771 8.771 8.445 0.326 RESID 34 (V): N 123.007 123.007 122.140 0.867 RESID 34 (V): CA 59.426 59.426 61.556 -2.130 RESID 34 (V): CB 32.785 32.785 32.503 0.282 RESID 34 (V): H 8.525 8.525 8.029 0.496 RESID 35 (T): N 115.459 115.459 120.301 -4.842 RESID 35 (T): CA 61.200 61.200 62.117 -0.917 RESID 35 (T): CB 69.851 69.851 69.373 0.478 RESID 35 (T): H 8.147 8.147 8.374 -0.227 RESID 36 (N): N 118.274 118.274 125.231 -6.957 RESID 36 (N): CA 51.407 51.407 52.734 -1.327 RESID 36 (N): CB 38.105 38.105 39.591 -1.486 RESID 36 (N): H 8.719 8.719 8.475 0.244 RESID 37 (N): N 115.657 115.657 118.099 -2.442 RESID 37 (N): CA 54.865 54.865 52.510 2.355 RESID 37 (N): CB 44.312 44.312 40.275 4.037 RESID 37 (N): H 8.432 8.432 8.557 -0.125 RESID 38 (T): N 122.444 122.444 115.568 6.876 RESID 38 (T): CA 61.288 61.288 60.912 0.376 RESID 38 (T): CB 69.142 69.142 69.585 -0.443 RESID 38 (T): H 8.095 8.095 8.479 -0.384 RESID 40 (L): N 120.457 120.457 123.111 -2.654 RESID 40 (L): CA 54.327 54.327 54.249 0.078 RESID 40 (L): CB 41.218 41.218 42.340 -1.122 RESID 40 (L): H 6.902 6.902 8.252 -1.350 RESID 41 (G): N 111.223 111.223 107.602 3.621 RESID 41 (G): C 171.034 171.034 172.355 -1.321 RESID 41 (G): CA 42.843 42.843 43.506 -0.663 RESID 41 (G): H 8.978 8.978 8.084 0.894 RESID 42 (L): N 122.123 122.123 118.979 3.144 RESID 42 (L): C 175.350 175.350 174.078 1.272 RESID 42 (L): CA 52.155 52.155 55.012 -2.857 RESID 42 (L): CB 45.377 45.377 46.715 -1.338 RESID 42 (L): H 8.679 8.679 8.475 0.204 RESID 43 (T): N 109.917 109.917 116.797 -6.880 RESID 43 (T): C 173.516 173.516 172.451 1.065 RESID 43 (T): CA 58.057 58.057 59.880 -1.823 RESID 43 (T): CB 70.029 70.029 70.691 -0.662 RESID 43 (T): H 8.792 8.792 8.566 0.226 RESID 44 (F): N 118.699 118.699 124.769 -6.070 RESID 44 (F): C 173.917 173.917 174.962 -1.045 RESID 44 (F): CA 55.480 55.480 55.767 -0.287 RESID 44 (F): CB 40.765 40.765 43.394 -2.629 RESID 44 (F): H 8.566 8.566 8.869 -0.303 RESID 45 (T): N 118.229 118.229 115.192 3.037 RESID 45 (T): C 170.886 170.886 173.428 -2.542 RESID 45 (T): CA 60.097 60.097 61.434 -1.337 RESID 45 (T): CB 68.433 68.433 71.915 -3.482 RESID 45 (T): H 7.903 7.903 9.200 -1.297 RESID 46 (Y): N 124.450 124.450 125.901 -1.451 RESID 46 (Y): C 174.254 174.254 174.109 0.145 RESID 46 (Y): CA 54.150 54.150 57.672 -3.522 RESID 46 (Y): CB 42.273 42.273 41.596 0.677 RESID 46 (Y): H 8.941 8.941 9.470 -0.529 RESID 47 (M): N 123.598 123.598 126.197 -2.599 RESID 47 (M): C 175.082 175.082 175.564 -0.482 RESID 47 (M): CA 50.425 50.425 56.515 -6.090 RESID 47 (M): CB 26.222 26.222 33.880 -7.658 RESID 47 (M): H 7.798 7.798 9.241 -1.443 RESID 48 (A): N 129.975 129.975 129.119 0.856 RESID 48 (A): C 178.568 178.568 176.828 1.740 RESID 48 (A): CA 53.305 53.305 52.277 1.028 RESID 48 (A): CB 17.712 17.712 20.019 -2.307 RESID 48 (A): H 8.717 8.717 8.999 -0.282 RESID 49 (T): N 106.011 106.011 112.448 -6.437 RESID 49 (T): C 171.950 171.950 172.699 -0.749 RESID 49 (T): CA 57.786 57.786 61.207 -3.421 RESID 49 (T): CB 70.535 70.535 69.934 0.601 RESID 49 (T): H 8.072 8.072 7.754 0.318 RESID 50 (D): N 114.062 114.062 121.512 -7.450 RESID 50 (D): C 175.318 175.318 175.941 -0.623 RESID 50 (D): CA 54.776 54.776 54.722 0.054 RESID 50 (D): CB 39.790 39.790 40.410 -0.620 RESID 50 (D): H 8.390 8.390 8.825 -0.435 RESID 51 (N): N 111.850 111.850 113.095 -1.245 RESID 51 (N): C 171.684 171.684 173.675 -1.991 RESID 51 (N): CA 54.416 54.416 53.651 0.765 RESID 51 (N): CB 40.233 40.233 39.078 1.155 RESID 51 (N): H 7.887 7.887 8.308 -0.421 RESID 52 (I): N 118.929 118.929 120.448 -1.519 RESID 52 (I): C 175.495 175.495 175.486 0.009 RESID 52 (I): CA 59.648 59.648 60.942 -1.294 RESID 52 (I): CB 37.484 37.484 40.410 -2.926 RESID 52 (I): H 7.707 7.707 7.776 -0.069 RESID 53 (G): N 114.998 114.998 112.351 2.647 RESID 53 (G): C 171.536 171.536 172.168 -0.632 RESID 53 (G): CA 42.932 42.932 44.827 -1.895 RESID 53 (G): H 8.678 8.678 8.954 -0.276 RESID 54 (V): N 118.327 118.327 119.560 -1.233 RESID 54 (V): C 173.309 173.309 174.672 -1.363 RESID 54 (V): CA 59.648 59.648 61.772 -2.124 RESID 54 (V): CB 32.873 32.873 33.738 -0.865 RESID 54 (V): H 8.734 8.734 8.919 -0.185 RESID 55 (E): N 126.907 126.907 126.273 0.634 RESID 55 (E): C 173.575 173.575 174.650 -1.075 RESID 55 (E): CA 53.269 53.269 54.826 -1.557 RESID 55 (E): CB 34.727 34.727 32.983 1.744 RESID 55 (E): H 9.084 9.084 9.326 -0.242 RESID 56 (L): N 126.739 126.739 125.520 1.219 RESID 56 (L): C 174.786 174.786 174.504 0.282 RESID 56 (L): CA 51.933 51.933 53.737 -1.804 RESID 56 (L): CB 45.022 45.022 45.361 -0.339 RESID 56 (L): H 9.168 9.168 9.164 0.004 RESID 57 (L): N 127.189 127.189 127.277 -0.088 RESID 57 (L): C 174.579 174.579 174.340 0.239 RESID 57 (L): CA 53.091 53.091 53.934 -0.842 RESID 57 (L): CB 43.160 43.160 43.979 -0.819 RESID 57 (L): H 9.174 9.174 8.822 0.352 RESID 58 (A): N 125.061 125.061 128.276 -3.215 RESID 58 (A): C 172.925 172.925 175.298 -2.373 RESID 58 (A): CA 48.924 48.924 50.591 -1.667 RESID 58 (A): CB 21.079 21.079 22.036 -0.957 RESID 58 (A): H 9.435 9.435 8.624 0.811 RESID 59 (A): N 116.911 116.911 122.976 -6.065 RESID 59 (A): C 176.248 176.248 176.087 0.161 RESID 59 (A): CA 50.071 50.071 51.511 -1.440 RESID 59 (A): CB 19.659 19.659 20.445 -0.786 RESID 59 (A): H 6.833 6.833 8.022 -1.189 RESID 60 (T): N 105.771 105.771 115.866 -10.095 RESID 60 (T): C 170.975 170.975 174.043 -3.068 RESID 60 (T): CA 59.515 59.515 61.324 -1.809 RESID 60 (T): CB 63.487 63.487 68.961 -5.474 RESID 60 (T): H 7.718 7.718 8.355 -0.637 RESID 62 (F): N 122.473 122.473 115.397 7.076 RESID 62 (F): C 174.934 174.934 175.685 -0.751 RESID 62 (F): CA 56.721 56.721 57.909 -1.188 RESID 62 (F): CB 39.613 39.613 39.269 0.344 RESID 62 (F): H 8.251 8.251 8.364 -0.113 RESID 63 (R): N 118.016 118.016 124.197 -6.181 RESID 63 (R): C 174.423 174.423 174.259 0.164 RESID 63 (R): CA 52.648 52.648 55.361 -2.713 RESID 63 (R): CB 31.898 31.898 32.495 -0.597 RESID 63 (R): H 7.378 7.378 8.740 -1.362 RESID 64 (H): N 120.040 120.040 123.251 -3.211 RESID 64 (H): CA 52.953 52.953 56.261 -3.308 RESID 64 (H): H 8.588 8.588 8.595 -0.007 RESID 66 (I): N 122.668 122.668 124.067 -1.399 RESID 66 (I): C 175.141 175.141 172.941 2.200 RESID 66 (I): CA 57.963 57.963 61.145 -3.182 RESID 66 (I): CB 38.637 38.637 41.488 -2.851 RESID 66 (I): H 8.726 8.726 8.326 0.400 RESID 67 (G): N 114.948 114.948 113.873 1.075 RESID 67 (G): C 172.570 172.570 174.069 -1.499 RESID 67 (G): CA 44.129 44.129 45.154 -1.025 RESID 67 (G): H 8.780 8.780 8.577 0.203 RESID 68 (T): N 106.079 106.079 113.925 -7.846 RESID 68 (T): C 175.574 175.574 175.192 0.382 RESID 68 (T): CA 58.672 58.672 61.347 -2.675 RESID 68 (T): CB 71.270 71.270 69.909 1.361 RESID 68 (T): H 7.431 7.431 7.837 -0.406 RESID 69 (R): N 122.303 122.303 121.213 1.090 RESID 69 (R): C 178.298 178.298 177.694 0.604 RESID 69 (R): CA 58.229 58.229 58.715 -0.486 RESID 69 (R): CB 28.173 28.173 30.043 -1.870 RESID 69 (R): H 8.783 8.783 8.821 -0.038 RESID 70 (A): N 117.681 117.681 121.514 -3.833 RESID 70 (A): C 179.281 179.281 178.861 0.420 RESID 70 (A): CA 53.269 53.269 54.247 -0.978 RESID 70 (A): CB 17.975 17.975 18.838 -0.863 RESID 70 (A): H 8.262 8.262 7.772 0.490 RESID 71 (T): N 105.486 105.486 110.468 -4.982 RESID 71 (T): C 176.136 176.136 175.807 0.329 RESID 71 (T): CA 60.895 60.895 62.558 -1.663 RESID 71 (T): CB 70.383 70.383 69.805 0.578 RESID 71 (T): H 7.473 7.473 7.610 -0.137 RESID 72 (G): N 111.099 111.099 112.172 -1.073 RESID 72 (G): C 175.052 175.052 174.580 0.472 RESID 72 (G): CA 44.046 44.046 45.749 -1.704 RESID 72 (G): H 8.194 8.194 7.866 0.328 RESID 73 (D): N 121.919 121.919 120.170 1.749 RESID 73 (D): C 177.889 177.889 177.142 0.747 RESID 73 (D): CA 55.042 55.042 56.356 -1.314 RESID 73 (D): CB 39.524 39.524 41.575 -2.051 RESID 73 (D): H 8.668 8.668 8.392 0.276 RESID 74 (I): N 117.113 117.113 117.232 -0.119 RESID 74 (I): C 175.013 175.013 173.815 1.198 RESID 74 (I): CA 59.914 59.914 61.207 -1.293 RESID 74 (I): CB 41.297 41.297 34.701 6.596 RESID 74 (I): H 9.327 9.327 7.740 1.587 RESID 75 (A): N 121.329 121.329 122.067 -0.738 RESID 75 (A): CA 50.425 50.425 50.682 -0.257 RESID 75 (A): CB 21.523 21.523 22.329 -0.806 RESID 75 (A): H 8.086 8.086 7.298 0.788 RESID 76 (T): N 116.168 116.168 116.972 -0.804 RESID 76 (T): C 173.043 173.043 173.733 -0.690 RESID 76 (T): CA 60.540 60.540 60.611 -0.071 RESID 76 (T): CB 69.674 69.674 70.397 -0.723 RESID 76 (T): H 8.539 8.539 7.968 0.571 RESID 77 (V): N 117.996 117.996 119.139 -1.143 RESID 77 (V): C 174.964 174.964 174.986 -0.022 RESID 77 (V): CA 57.348 57.348 60.557 -3.209 RESID 77 (V): CB 34.026 34.026 35.319 -1.293 RESID 77 (V): H 8.578 8.578 8.170 0.408 RESID 78 (H): N 116.541 116.541 124.986 -8.445 RESID 78 (H): C 173.634 173.634 173.356 0.278 RESID 78 (H): CA 52.825 52.825 53.743 -0.918 RESID 78 (H): CB 29.947 29.947 30.514 -0.567 RESID 78 (H): H 7.822 7.822 8.245 -0.423 RESID 79 (H): N 113.176 113.176 118.573 -5.397 RESID 79 (H): C 173.841 173.841 172.243 1.598 RESID 79 (H): CA 54.416 54.416 55.448 -1.032 RESID 79 (H): CB 34.026 34.026 31.361 2.665 RESID 79 (H): H 7.912 7.912 8.716 -0.804 RESID 80 (L): N 118.153 118.153 123.076 -4.923 RESID 80 (L): C 177.821 177.821 176.227 1.594 RESID 80 (L): CA 50.159 50.159 51.005 -0.846 RESID 80 (L): CB 46.263 46.263 43.261 3.002 RESID 80 (L): H 8.205 8.205 8.622 -0.417 RESID 83 (T): N 115.326 115.326 109.488 5.838 RESID 83 (T): C 171.362 171.362 173.080 -1.718 RESID 83 (T): CA 60.540 60.540 60.640 -0.100 RESID 83 (T): CB 72.068 72.068 72.398 -0.330 RESID 83 (T): H 7.688 7.688 8.569 -0.881 RESID 84 (L): N 129.848 129.848 119.551 10.297 RESID 84 (L): C 174.373 174.373 174.798 -0.425 RESID 84 (L): CA 52.421 52.421 54.241 -1.820 RESID 84 (L): CB 44.756 44.756 44.907 -0.151 RESID 84 (L): H 9.013 9.013 8.753 0.260 RESID 85 (M): N 121.374 121.374 121.437 -0.063 RESID 85 (M): C 175.407 175.407 173.979 1.428 RESID 85 (M): CA 52.421 52.421 54.531 -2.110 RESID 85 (M): CB 34.558 34.558 37.849 -3.291 RESID 85 (M): H 9.823 9.823 9.066 0.757 RESID 86 (A): N 123.689 123.689 120.054 3.635 RESID 86 (A): C 176.205 176.205 174.777 1.428 RESID 86 (A): CA 49.805 49.805 51.646 -1.841 RESID 86 (A): CB 18.951 18.951 22.436 -3.485 RESID 86 (A): H 9.080 9.080 8.082 0.998 RESID 87 (Q): N 116.548 116.548 116.416 0.132 RESID 87 (Q): C 175.495 175.495 173.174 2.321 RESID 87 (Q): CA 53.358 53.358 54.957 -1.599 RESID 87 (Q): CB 34.292 34.292 33.836 0.456 RESID 87 (Q): H 9.061 9.061 8.783 0.278 RESID 88 (W): N 119.609 119.609 118.149 1.460 RESID 88 (W): C 174.727 174.727 173.443 1.284 RESID 88 (W): CA 54.954 54.954 56.459 -1.505 RESID 88 (W): CB 30.479 30.479 33.035 -2.556 RESID 88 (W): H 8.893 8.893 8.391 0.502 RESID 89 (Y): N 124.849 124.849 119.067 5.782 RESID 89 (Y): C 176.382 176.382 173.817 2.565 RESID 89 (Y): CA 55.042 55.042 57.434 -2.392 RESID 89 (Y): H 8.815 8.815 8.315 0.500 RESID 90 (F): N 122.137 122.137 120.667 1.470 RESID 90 (F): C 176.304 176.304 175.980 0.324 RESID 90 (F): CA 57.821 57.821 59.942 -2.121 RESID 90 (F): CB 38.460 38.460 39.540 -1.080 RESID 90 (F): H 9.171 9.171 8.652 0.519 RESID 91 (G): N 108.961 108.961 113.368 -4.407 RESID 91 (G): C 172.748 172.748 173.438 -0.690 RESID 91 (G): CA 44.331 44.331 44.929 -0.598 RESID 91 (G): H 9.342 9.342 8.343 0.999 RESID 92 (D): N 119.869 119.869 123.383 -3.514 RESID 92 (D): C 175.968 175.968 175.514 0.454 RESID 92 (D): CA 51.622 51.622 54.759 -3.137 RESID 92 (D): CB 41.563 41.563 40.378 1.185 RESID 92 (D): H 8.612 8.612 8.567 0.045 RESID 93 (A): N 117.665 117.665 123.060 -5.395 RESID 93 (A): C 178.748 178.748 177.012 1.736 RESID 93 (A): CA 53.180 53.180 53.100 0.080 RESID 93 (A): CB 16.911 16.911 19.425 -2.514 RESID 93 (A): H 8.673 8.673 8.353 0.320 RESID 94 (S): N 115.062 115.062 115.564 -0.502 RESID 94 (S): C 175.348 175.348 173.923 1.425 RESID 94 (S): CA 58.185 58.185 57.798 0.387 RESID 94 (S): CB 62.757 62.757 63.220 -0.463 RESID 94 (S): H 8.902 8.902 8.390 0.512 RESID 95 (S): N 120.754 120.754 113.250 7.504 RESID 95 (S): CA 58.451 58.451 59.008 -0.557 RESID 95 (S): CB 62.580 62.580 63.351 -0.771 RESID 95 (S): H 7.922 7.922 7.805 0.117 RESID 96 (K): N 120.924 120.924 117.187 3.737 RESID 96 (K): CA 54.599 54.599 58.605 -4.006 RESID 96 (K): CB 31.366 31.366 31.406 -0.040 RESID 96 (K): H 8.555 8.555 8.313 0.242 RESID 97 (F): N 117.773 117.773 118.374 -0.601 RESID 97 (F): CA 54.688 54.688 56.092 -1.404 RESID 97 (F): CB 40.322 40.322 40.417 -0.095 RESID 97 (F): H 7.596 7.596 7.277 0.319 RESID 98 (R): N 120.982 120.982 121.376 -0.394 RESID 98 (R): C 173.047 173.047 174.518 -1.471 RESID 98 (R): CA 52.471 52.471 52.805 -0.334 RESID 98 (R): CB 31.632 31.632 30.244 1.388 RESID 98 (R): H 8.823 8.823 8.861 -0.038 RESID 100 (Y): N 117.775 117.775 116.265 1.510 RESID 100 (Y): C 173.047 173.047 173.487 -0.440 RESID 100 (Y): CA 54.954 54.954 58.393 -3.439 RESID 100 (Y): CB 39.524 39.524 41.216 -1.692 RESID 100 (Y): H 8.885 8.885 8.652 0.233 RESID 101 (V): N 111.744 111.744 120.669 -8.925 RESID 101 (V): C 173.457 173.457 173.684 -0.227 RESID 101 (V): CA 57.105 57.105 59.449 -2.344 RESID 101 (V): CB 34.381 34.381 33.972 0.409 RESID 101 (V): H 8.365 8.365 7.961 0.404 RESID 102 (G): N 108.300 108.300 113.459 -5.159 RESID 102 (G): C 171.241 171.241 172.160 -0.919 RESID 102 (G): CA 44.972 44.972 45.163 -0.192 RESID 102 (G): H 8.271 8.271 8.615 -0.344 RESID 103 (A): N 120.836 120.836 122.107 -1.271 RESID 103 (A): C 175.614 175.614 175.243 0.371 RESID 103 (A): CA 49.833 49.833 50.169 -0.336 RESID 103 (A): CB 21.718 21.718 22.305 -0.587 RESID 103 (A): H 9.048 9.048 8.168 0.880 RESID 104 (G): N 107.477 107.477 107.488 -0.011 RESID 104 (G): C 171.832 171.832 172.572 -0.740 RESID 104 (G): CA 46.479 46.479 43.752 2.727 RESID 104 (G): H 8.661 8.661 8.364 0.297 RESID 105 (I): N 118.575 118.575 123.764 -5.189 RESID 105 (I): C 172.275 172.275 174.600 -2.325 RESID 105 (I): CA 57.348 57.348 60.698 -3.350 RESID 105 (I): CB 41.652 41.652 40.387 1.265 RESID 105 (I): H 9.020 9.020 8.583 0.437 RESID 106 (N): N 123.879 123.879 126.104 -2.225 RESID 106 (N): C 171.418 171.418 173.702 -2.284 RESID 106 (N): CA 51.584 51.584 52.235 -0.651 RESID 106 (N): CB 40.854 40.854 40.767 0.087 RESID 106 (N): H 9.659 9.659 8.769 0.890 RESID 107 (Y): N 125.744 125.744 127.525 -1.781 RESID 107 (Y): C 173.073 173.073 175.456 -2.383 RESID 107 (Y): CA 54.504 54.504 57.443 -2.939 RESID 107 (Y): CB 40.854 40.854 40.696 0.158 RESID 107 (Y): H 8.273 8.273 8.639 -0.366 RESID 108 (T): N 119.337 119.337 121.415 -2.078 RESID 108 (T): C 172.457 172.457 173.722 -1.265 RESID 108 (T): CA 60.452 60.452 60.816 -0.363 RESID 108 (T): CB 69.319 69.319 69.757 -0.438 RESID 108 (T): H 8.446 8.446 8.795 -0.349 RESID 109 (T): N 118.655 118.655 119.220 -0.565 RESID 109 (T): C 171.625 171.625 174.002 -2.377 RESID 109 (T): CA 56.810 56.810 60.766 -3.956 RESID 109 (T): H 7.548 7.548 8.252 -0.704 RESID 112 (D): N 116.796 116.796 118.577 -1.781 RESID 112 (D): C 175.490 175.490 173.553 1.937 RESID 112 (D): CA 53.884 53.884 53.156 0.728 RESID 112 (D): CB 37.662 37.662 42.264 -4.602 RESID 112 (D): H 8.995 8.995 8.186 0.809 RESID 113 (N): N 117.801 117.801 119.296 -1.495 RESID 113 (N): C 175.702 175.702 173.667 2.035 RESID 113 (N): CA 50.736 50.736 52.286 -1.550 RESID 113 (N): CB 39.348 39.348 40.707 -1.359 RESID 113 (N): H 8.410 8.410 8.360 0.050 RESID 114 (G): N 107.744 107.744 105.232 2.512 RESID 114 (G): C 171.979 171.979 173.786 -1.807 RESID 114 (G): CA 44.794 44.794 44.866 -0.072 RESID 114 (G): H 8.557 8.557 7.807 0.750 RESID 115 (F): N 119.554 119.554 120.310 -0.756 RESID 115 (F): C 176.192 176.192 175.570 0.622 RESID 115 (F): CA 57.490 57.490 63.604 -6.114 RESID 115 (F): CB 39.081 39.081 39.969 -0.888 RESID 115 (F): H 8.607 8.607 8.391 0.216 RESID 116 (N): N 120.356 120.356 111.479 8.877 RESID 116 (N): C 175.407 175.407 175.287 0.120 RESID 116 (N): CA 50.071 50.071 53.078 -3.007 RESID 116 (N): CB 37.041 37.041 40.064 -3.023 RESID 116 (N): H 8.240 8.240 7.917 0.323 RESID 117 (D): N 117.610 117.610 120.441 -2.831 RESID 117 (D): C 178.298 178.298 178.292 0.006 RESID 117 (D): CA 57.348 57.348 57.968 -0.620 RESID 117 (D): CB 38.548 38.548 41.020 -2.472 RESID 117 (D): H 8.460 8.460 8.718 -0.258 RESID 118 (H): N 118.493 118.493 117.842 0.651 RESID 118 (H): C 177.821 177.821 177.026 0.795 RESID 118 (H): CA 56.766 56.766 58.569 -1.803 RESID 118 (H): CB 26.727 26.727 29.920 -3.193 RESID 118 (H): H 8.185 8.185 8.322 -0.137 RESID 119 (G): N 107.937 107.937 106.293 1.644 RESID 119 (G): C 175.082 175.082 176.072 -0.990 RESID 119 (G): CA 46.612 46.612 47.097 -0.485 RESID 119 (G): H 8.788 8.788 8.620 0.168 RESID 120 (K): N 122.898 122.898 122.492 0.406 RESID 120 (K): C 181.612 181.612 179.579 2.033 RESID 120 (K): CA 58.717 58.717 59.094 -0.377 RESID 120 (K): CB 30.656 30.656 32.492 -1.836 RESID 120 (K): H 8.890 8.890 8.455 0.435 RESID 121 (E): N 120.995 120.995 118.940 2.055 RESID 121 (E): C 177.327 177.327 176.832 0.495 RESID 121 (E): CA 57.653 57.653 58.224 -0.571 RESID 121 (E): CB 27.730 27.730 29.398 -1.668 RESID 121 (E): H 8.234 8.234 7.885 0.349 RESID 122 (A): N 119.811 119.811 119.199 0.612 RESID 122 (A): C 176.500 176.500 177.774 -1.274 RESID 122 (A): CA 51.042 51.042 51.708 -0.666 RESID 122 (A): CB 16.710 16.710 19.411 -2.701 RESID 122 (A): H 7.259 7.259 7.341 -0.082 RESID 123 (G): N 103.863 103.863 105.658 -1.795 RESID 123 (G): C 175.082 175.082 174.253 0.829 RESID 123 (G): CA 44.264 44.264 44.750 -0.486 RESID 123 (G): H 7.745 7.745 7.700 0.045 RESID 124 (L): N 123.722 123.722 121.262 2.460 RESID 124 (L): C 176.293 176.293 176.756 -0.463 RESID 124 (L): CA 53.269 53.269 53.402 -0.133 RESID 124 (L): CB 38.016 38.016 39.746 -1.730 RESID 124 (L): H 7.461 7.461 7.861 -0.400 RESID 125 (S): N 114.112 114.112 119.063 -4.951 RESID 125 (S): C 173.250 173.250 175.458 -2.208 RESID 125 (S): CA 57.259 57.259 60.531 -3.272 RESID 125 (S): CB 65.684 65.684 63.458 2.226 RESID 125 (S): H 8.809 8.809 8.853 -0.044 RESID 126 (D): N 117.817 117.817 119.709 -1.892 RESID 126 (D): C 174.107 174.107 177.190 -3.083 RESID 126 (D): CA 54.593 54.593 57.136 -2.543 RESID 126 (D): CB 38.726 38.726 40.320 -1.594 RESID 126 (D): H 9.035 9.035 8.121 0.914 RESID 127 (L): N 120.160 120.160 117.553 2.607 RESID 127 (L): C 176.726 176.726 176.729 -0.003 RESID 127 (L): CA 54.371 54.371 57.316 -2.945 RESID 127 (L): CB 40.322 40.322 40.840 -0.518 RESID 127 (L): H 8.109 8.109 8.730 -0.621 RESID 128 (S): N 120.909 120.909 110.899 10.010 RESID 128 (S): C 172.038 172.038 174.701 -2.663 RESID 128 (S): CA 57.120 57.120 58.704 -1.584 RESID 128 (S): CB 64.353 64.353 62.962 1.391 RESID 128 (S): H 9.499 9.499 7.540 1.959 RESID 129 (L): N 122.260 122.260 123.399 -1.139 RESID 129 (L): C 176.411 176.411 176.176 0.235 RESID 129 (L): CA 53.839 53.839 56.607 -2.768 RESID 129 (L): CB 42.539 42.539 41.370 1.169 RESID 129 (L): H 8.182 8.182 8.419 -0.237 RESID 130 (K): N 122.490 122.490 121.680 0.810 RESID 130 (K): C 176.754 176.754 174.796 1.958 RESID 130 (K): CA 55.042 55.042 55.053 -0.011 RESID 130 (K): CB 32.518 32.518 35.210 -2.692 RESID 130 (K): H 7.536 7.536 8.502 -0.966 RESID 131 (D): N 123.217 123.217 116.712 6.505 RESID 131 (D): C 175.998 175.998 174.740 1.258 RESID 131 (D): CA 54.460 54.460 55.934 -1.474 RESID 131 (D): CB 40.233 40.233 39.066 1.167 RESID 131 (D): H 8.782 8.782 8.567 0.215 RESID 132 (S): N 115.445 115.445 114.003 1.442 RESID 132 (S): C 171.920 171.920 173.650 -1.730 RESID 132 (S): CA 55.790 55.790 56.563 -0.773 RESID 132 (S): CB 64.087 64.087 63.831 0.256 RESID 132 (S): H 9.016 9.016 8.173 0.843 RESID 133 (W): N 124.389 124.389 125.226 -0.837 RESID 133 (W): C 178.243 178.243 175.074 3.169 RESID 133 (W): CA 55.309 55.309 53.980 1.329 RESID 133 (W): CB 31.401 31.401 29.670 1.731 RESID 133 (W): H 7.896 7.896 7.801 0.095 RESID 134 (G): N 107.658 107.658 109.379 -1.721 RESID 134 (G): C 171.123 171.123 171.819 -0.696 RESID 134 (G): CA 44.750 44.750 44.821 -0.071 RESID 134 (G): H 8.896 8.896 8.103 0.793 RESID 135 (A): N 122.244 122.244 121.637 0.607 RESID 135 (A): C 174.875 174.875 176.010 -1.135 RESID 135 (A): CA 51.141 51.141 50.614 0.527 RESID 135 (A): CB 19.306 19.306 21.766 -2.460 RESID 135 (A): H 8.946 8.946 8.400 0.546 RESID 136 (A): N 118.579 118.579 120.018 -1.439 RESID 136 (A): C 175.434 175.434 175.092 0.342 RESID 136 (A): CA 49.494 49.494 51.807 -2.313 RESID 136 (A): CB 23.207 23.207 21.879 1.328 RESID 136 (A): H 8.111 8.111 8.060 0.051 RESID 137 (G): N 105.005 105.005 106.702 -1.697 RESID 137 (G): C 171.300 171.300 172.883 -1.583 RESID 137 (G): CA 43.182 43.182 44.401 -1.219 RESID 137 (G): H 8.933 8.933 8.391 0.542 RESID 138 (Q): N 115.695 115.695 125.512 -9.817 RESID 138 (Q): CA 53.263 53.263 54.407 -1.145 RESID 138 (Q): H 8.559 8.559 8.027 0.532 RESID 140 (G): N 110.307 110.307 110.613 -0.306 RESID 140 (G): C 171.329 171.329 171.509 -0.180 RESID 140 (G): CA 44.617 44.617 45.529 -0.912 RESID 140 (G): H 7.936 7.936 8.552 -0.616 RESID 141 (V): N 112.233 112.233 112.556 -0.323 RESID 141 (V): C 171.979 171.979 173.352 -1.373 RESID 141 (V): CA 59.914 59.914 60.314 -0.400 RESID 141 (V): CB 33.937 33.937 35.806 -1.869 RESID 141 (V): H 8.646 8.646 8.556 0.090 RESID 142 (D): N 122.520 122.520 122.263 0.257 RESID 142 (D): C 175.259 175.259 174.661 0.598 RESID 142 (D): CA 51.711 51.711 52.556 -0.845 RESID 142 (D): CB 43.780 43.780 45.014 -1.234 RESID 142 (D): H 7.402 7.402 8.378 -0.976 RESID 143 (Y): N 122.331 122.331 119.667 2.664 RESID 143 (Y): C 173.870 173.870 174.317 -0.447 RESID 143 (Y): CA 54.948 54.948 55.176 -0.228 RESID 143 (Y): CB 40.765 40.765 40.658 0.107 RESID 143 (Y): H 9.396 9.396 8.554 0.842 RESID 144 (L): N 130.341 130.341 124.074 6.267 RESID 144 (L): C 174.786 174.786 176.798 -2.012 RESID 144 (L): CA 55.524 55.524 56.481 -0.957 RESID 144 (L): CB 40.677 40.677 42.604 -1.927 RESID 144 (L): H 8.313 8.313 9.126 -0.813 RESID 145 (I): N 124.602 124.602 124.759 -0.157 RESID 145 (I): C 177.593 177.593 175.609 1.984 RESID 145 (I): CA 60.097 60.097 61.605 -1.508 RESID 145 (I): CB 36.864 36.864 39.615 -2.752 RESID 145 (I): H 8.809 8.809 8.936 -0.127 RESID 146 (N): N 118.348 118.348 117.730 0.618 RESID 146 (N): CA 51.318 51.318 52.483 -1.165 RESID 146 (N): CB 36.952 36.952 40.307 -3.355 RESID 146 (N): H 8.362 8.362 8.185 0.177 RESID 147 (R): N 113.940 113.940 119.634 -5.694 RESID 147 (R): C 176.470 176.470 176.195 0.275 RESID 147 (R): CA 58.584 58.584 58.755 -0.171 RESID 147 (R): CB 28.705 28.705 30.405 -1.700 RESID 147 (R): H 8.072 8.072 8.715 -0.643 RESID 148 (D): N 112.938 112.938 115.061 -2.123 RESID 148 (D): C 174.373 174.373 174.183 0.190 RESID 148 (D): CA 54.327 54.327 53.819 0.508 RESID 148 (D): CB 42.628 42.628 41.569 1.059 RESID 148 (D): H 7.668 7.668 8.441 -0.773 RESID 149 (W): N 116.148 116.148 119.382 -3.234 RESID 149 (W): C 175.574 175.574 175.109 0.465 RESID 149 (W): CA 55.486 55.486 56.094 -0.608 RESID 149 (W): CB 31.720 31.720 31.356 0.364 RESID 149 (W): H 7.788 7.788 7.569 0.219 RESID 150 (L): N 118.106 118.106 119.967 -1.861 RESID 150 (L): C 175.141 175.141 174.700 0.441 RESID 150 (L): CA 52.155 52.155 53.230 -1.075 RESID 150 (L): CB 44.401 44.401 44.910 -0.509 RESID 150 (L): H 9.306 9.306 9.561 -0.255 RESID 151 (V): N 115.211 115.211 117.805 -2.594 RESID 151 (V): C 173.524 173.524 173.189 0.335 RESID 151 (V): CA 59.299 59.299 60.604 -1.305 RESID 151 (V): CB 33.849 33.849 36.004 -2.155 RESID 151 (V): H 9.293 9.293 8.474 0.819 RESID 152 (N): N 124.526 124.526 126.481 -1.955 RESID 152 (N): CA 51.755 51.755 51.792 -0.037 RESID 152 (N): CB 42.628 42.628 42.225 0.403 RESID 152 (N): H 8.893 8.893 8.847 0.046 RESID 153 (M): N 118.533 118.533 120.966 -2.433 RESID 153 (M): C 173.987 173.987 174.069 -0.082 RESID 153 (M): CA 54.017 54.017 55.448 -1.431 RESID 153 (M): CB 36.243 36.243 37.963 -1.720 RESID 153 (M): H 8.003 8.003 9.050 -1.047 RESID 154 (S): N 113.225 113.225 116.893 -3.668 RESID 154 (S): C 172.120 172.120 173.476 -1.356 RESID 154 (S): CA 56.550 56.550 57.257 -0.707 RESID 154 (S): CB 64.619 64.619 66.678 -2.059 RESID 154 (S): H 9.191 9.191 9.115 0.076 RESID 155 (V): N 119.543 119.543 117.918 1.625 RESID 155 (V): C 173.973 173.973 174.547 -0.574 RESID 155 (V): CA 59.382 59.382 59.836 -0.454 RESID 155 (V): H 9.190 9.190 7.910 1.280 RESID 156 (W): N 124.596 124.596 117.537 7.059 RESID 156 (W): C 175.237 175.237 174.467 0.770 RESID 156 (W): CA 53.263 53.263 55.390 -2.127 RESID 156 (W): CB 33.228 33.228 30.526 2.702 RESID 156 (W): H 9.883 9.883 7.421 2.462 RESID 160 (I): N 123.211 123.211 122.165 1.046 RESID 160 (I): C 173.545 173.545 175.389 -1.844 RESID 160 (I): CA 60.269 60.269 62.963 -2.694 RESID 160 (I): H 7.948 7.948 8.163 -0.215 RESID 161 (D): N 128.357 128.357 124.592 3.765 RESID 161 (D): CA 52.421 52.421 53.767 -1.346 RESID 161 (D): CB 41.830 41.830 44.078 -2.248 RESID 161 (D): H 8.302 8.302 8.451 -0.149 RESID 162 (T): N 117.472 117.472 114.388 3.084 RESID 162 (T): CA 57.259 57.259 60.939 -3.680 RESID 162 (T): CB 68.167 68.167 70.540 -2.373 RESID 162 (T): H 8.788 8.788 8.501 0.287 RESID 163 (T): N 120.189 120.189 116.750 3.439 RESID 163 (T): CA 60.629 60.629 59.325 1.304 RESID 163 (T): CB 68.278 68.278 71.154 -2.877 RESID 163 (T): H 8.429 8.429 8.528 -0.099 RESID 164 (A): N 127.991 127.991 127.026 0.965 RESID 164 (A): C 174.993 174.993 175.594 -0.601 RESID 164 (A): CA 49.190 49.190 50.092 -0.902 RESID 164 (A): CB 18.951 18.951 21.786 -2.835 RESID 164 (A): H 9.428 9.428 8.761 0.667 RESID 165 (N): N 122.214 122.214 121.631 0.583 RESID 165 (N): C 173.047 173.047 173.599 -0.552 RESID 165 (N): CA 51.141 51.141 52.252 -1.111 RESID 165 (N): CB 40.056 40.056 41.891 -1.835 RESID 165 (N): H 9.216 9.216 8.356 0.860 RESID 166 (Y): N 116.330 116.330 118.012 -1.682 RESID 166 (Y): C 172.260 172.260 175.027 -2.767 RESID 166 (Y): CA 55.397 55.397 57.802 -2.405 RESID 166 (Y): CB 37.662 37.662 41.177 -3.515 RESID 166 (Y): H 7.816 7.816 8.805 -0.989 RESID 167 (K): N 117.734 117.734 125.621 -7.887 RESID 167 (K): C 174.760 174.760 175.057 -0.297 RESID 167 (K): CA 53.751 53.751 55.480 -1.729 RESID 167 (K): CB 34.381 34.381 33.205 1.177 RESID 167 (K): H 9.100 9.100 8.517 0.583 RESID 168 (L): N 121.623 121.623 127.445 -5.822 RESID 168 (L): C 177.877 177.877 177.705 0.172 RESID 168 (L): CA 52.509 52.509 54.237 -1.728 RESID 168 (L): CB 42.894 42.894 42.001 0.893 RESID 168 (L): H 8.372 8.372 8.218 0.154 RESID 169 (G): N 119.264 119.264 111.842 7.422 RESID 169 (G): C 175.602 175.602 175.025 0.577 RESID 169 (G): CA 46.257 46.257 44.969 1.288 RESID 169 (G): H 9.603 9.603 8.424 1.179 RESID 170 (G): N 104.659 104.659 106.547 -1.888 RESID 170 (G): C 172.570 172.570 173.223 -0.653 RESID 170 (G): CA 44.040 44.040 45.155 -1.115 RESID 170 (G): H 8.381 8.381 8.257 0.124 RESID 171 (A): N 123.570 123.570 122.927 0.643 RESID 171 (A): C 177.569 177.569 176.344 1.225 RESID 171 (A): CA 49.893 49.893 50.903 -1.010 RESID 171 (A): CB 18.330 18.330 20.737 -2.407 RESID 171 (A): H 7.650 7.650 7.918 -0.268 RESID 172 (Q): N 124.057 124.057 121.801 2.256 RESID 172 (Q): C 174.869 174.869 175.524 -0.655 RESID 172 (Q): CA 56.018 56.018 55.523 0.495 RESID 172 (Q): CB 28.173 28.173 28.155 0.018 RESID 172 (Q): H 8.840 8.840 8.703 0.137 RESID 173 (Q): N 124.328 124.328 123.439 0.889 RESID 173 (Q): C 174.953 174.953 174.644 0.309 RESID 173 (Q): CA 52.155 52.155 55.943 -3.788 RESID 173 (Q): CB 29.415 29.415 30.731 -1.316 RESID 173 (Q): H 9.023 9.023 8.696 0.327 RESID 174 (H): N 115.629 115.629 111.762 3.867 RESID 174 (H): C 173.103 173.103 173.338 -0.235 RESID 174 (H): CA 53.446 53.446 55.203 -1.757 RESID 174 (H): CB 29.681 29.681 31.399 -1.718 RESID 174 (H): H 8.227 8.227 8.297 -0.070 RESID 175 (D): N 120.615 120.615 123.086 -2.471 RESID 175 (D): C 175.013 175.013 175.531 -0.518 RESID 175 (D): CA 52.731 52.731 53.104 -0.373 RESID 175 (D): CB 45.111 45.111 44.492 0.619 RESID 175 (D): H 8.964 8.964 8.595 0.369 RESID 176 (S): N 118.175 118.175 119.453 -1.278 RESID 176 (S): C 173.496 173.496 174.365 -0.869 RESID 176 (S): CA 57.697 57.697 57.764 -0.067 RESID 176 (S): CB 62.757 62.757 63.622 -0.865 RESID 176 (S): H 9.137 9.137 8.520 0.617 RESID 177 (V): N 123.737 123.737 125.254 -1.517 RESID 177 (V): C 173.398 173.398 175.637 -2.239 RESID 177 (V): CA 60.277 60.277 61.587 -1.310 RESID 177 (V): CB 32.518 32.518 32.944 -0.426 RESID 177 (V): H 8.492 8.492 8.412 0.080 RESID 178 (R): N 127.628 127.628 126.156 1.472 RESID 178 (R): C 175.097 175.097 174.807 0.290 RESID 178 (R): CA 54.017 54.017 55.520 -1.503 RESID 178 (R): CB 29.149 29.149 29.661 -0.512 RESID 178 (R): H 8.513 8.513 8.506 0.007 RESID 182 (W): N 115.616 115.616 122.015 -6.399 RESID 182 (W): C 176.613 176.613 174.412 2.201 RESID 182 (W): CA 55.228 55.228 56.545 -1.317 RESID 182 (W): CB 31.809 31.809 30.929 0.880 RESID 182 (W): H 7.491 7.491 8.627 -1.136 RESID 183 (V): N 121.618 121.618 117.801 3.817 RESID 183 (V): CA 58.628 58.628 61.968 -3.341 RESID 183 (V): CB 32.696 32.696 33.912 -1.216 RESID 183 (V): H 9.372 9.372 7.438 1.934 RESID 185 (M): N 129.032 129.032 119.784 9.248 RESID 185 (M): C 172.186 172.186 174.072 -1.886 RESID 185 (M): CA 53.091 53.091 54.976 -1.885 RESID 185 (M): CB 33.405 33.405 36.147 -2.742 RESID 185 (M): H 9.615 9.615 8.197 1.418 RESID 186 (F): N 124.085 124.085 116.467 7.618 RESID 186 (F): C 174.816 174.816 173.198 1.618 RESID 186 (F): CA 55.131 55.131 56.256 -1.125 RESID 186 (F): CB 40.588 40.588 41.781 -1.193 RESID 186 (F): H 7.976 7.976 8.111 -0.135 RESID 187 (S): N 116.369 116.369 112.695 3.674 RESID 187 (S): C 171.305 171.305 172.488 -1.183 RESID 187 (S): CA 57.348 57.348 57.572 -0.224 RESID 187 (S): CB 66.127 66.127 66.129 -0.002 RESID 187 (S): H 9.355 9.355 9.174 0.181 RESID 188 (A): N 119.248 119.248 121.155 -1.907 RESID 188 (A): C 175.996 175.996 175.456 0.540 RESID 188 (A): CA 49.085 49.085 52.123 -3.038 RESID 188 (A): CB 21.079 21.079 22.200 -1.121 RESID 188 (A): H 8.300 8.300 8.369 -0.069 RESID 189 (G): N 104.914 104.914 108.663 -3.749 RESID 189 (G): C 170.650 170.650 171.809 -1.159 RESID 189 (G): CA 44.046 44.046 46.456 -2.410 RESID 189 (G): H 9.235 9.235 8.818 0.417 RESID 190 (Y): N 121.149 121.149 116.457 4.692 RESID 190 (Y): C 173.608 173.608 173.983 -0.375 RESID 190 (Y): CA 55.131 55.131 55.836 -0.705 RESID 190 (Y): CB 42.362 42.362 41.138 1.224 RESID 190 (Y): H 8.865 8.865 8.613 0.252 RESID 191 (R): N 125.697 125.697 120.405 5.292 RESID 191 (R): CA 53.529 53.529 56.427 -2.898 RESID 191 (R): CB 29.947 29.947 30.643 -0.696 RESID 191 (R): H 7.469 7.469 8.668 -1.200 N HA C CA CB H RESID 3 (E): -5.720 ----- -0.296 -0.652 -2.765 -1.137 RESID 4 (A): -1.863 ----- 0.435 -1.847 -1.369 0.287 RESID 5 (G): 2.161 ----- -0.580 -1.293 ----- 0.537 RESID 6 (E): -0.564 ----- -1.200 0.481 1.645 0.394 RESID 7 (F): 5.221 ----- -0.038 -0.218 0.454 1.344 RESID 8 (F): 1.642 ----- -2.432 -2.389 -2.224 -0.244 RESID 9 (M): -1.560 ----- 0.197 -2.760 1.770 -0.378 RESID 10 (R): -5.542 ----- 0.947 -1.343 -4.470 -0.587 RESID 11 (A): -3.074 ----- -0.943 -1.285 1.621 0.507 RESID 12 (G): -0.173 ----- -1.042 0.501 ----- 0.618 RESID 13 (S): -5.658 ----- 1.532 -0.574 0.790 0.823 RESID 14 (A): 0.090 ----- ----- -1.376 -3.596 1.343 RESID 15 (T): 4.538 ----- 1.442 0.678 -0.856 1.015 RESID 16 (V): 9.082 ----- 0.329 0.129 -3.386 0.624 RESID 17 (R): 4.203 ----- -0.288 -1.586 -2.314 1.107 RESID 19 (T): -3.509 ----- ----- -1.563 0.646 0.169 RESID 20 (E): -2.931 ----- 1.393 0.293 -2.532 0.249 RESID 21 (G): 0.192 ----- 0.117 -0.347 ----- 0.242 RESID 22 (A): -0.030 ----- 0.098 -2.100 -1.487 0.009 RESID 23 (G): 4.720 ----- -0.623 -1.683 ----- -0.215 RESID 24 (G): 0.003 ----- -0.256 -0.371 ----- 0.346 RESID 25 (T): 0.143 ----- -0.067 -0.378 -0.478 0.478 RESID 26 (L): -2.577 ----- 2.259 0.311 -1.022 0.528 RESID 27 (G): -0.925 ----- 1.307 -0.079 ----- 0.635 RESID 28 (S): -2.715 ----- ----- 0.730 -1.528 0.302 RESID 29 (L): 0.898 ----- -1.576 -0.860 -1.985 -0.050 RESID 30 (G): 1.095 ----- -0.798 -0.025 ----- -0.593 RESID 31 (G): 1.937 ----- -0.879 -0.410 ----- -0.039 RESID 32 (F): -3.766 ----- 0.568 -2.087 -0.318 0.141 RESID 33 (S): -2.888 ----- -0.374 -1.906 0.583 0.326 RESID 34 (V): 0.867 ----- ----- -2.130 0.282 0.496 RESID 35 (T): -4.842 ----- ----- -0.917 0.478 -0.227 RESID 36 (N): -6.957 ----- ----- -1.327 -1.486 0.244 RESID 37 (N): -2.442 ----- ----- 2.355 4.037 -0.125 RESID 38 (T): 6.876 ----- ----- 0.376 -0.443 -0.384 RESID 40 (L): -2.654 ----- ----- 0.078 -1.122 -1.350 RESID 41 (G): 3.621 ----- -1.321 -0.663 ----- 0.894 RESID 42 (L): 3.144 ----- 1.272 -2.857 -1.338 0.204 RESID 43 (T): -6.880 ----- 1.065 -1.823 -0.662 0.226 RESID 44 (F): -6.070 ----- -1.045 -0.287 -2.629 -0.303 RESID 45 (T): 3.037 ----- -2.542 -1.337 -3.482 -1.297 RESID 46 (Y): -1.451 ----- 0.145 -3.522 0.677 -0.529 RESID 47 (M): -2.599 ----- -0.482 -6.090 -7.658 -1.443 RESID 48 (A): 0.856 ----- 1.740 1.028 -2.307 -0.282 RESID 49 (T): -6.437 ----- -0.749 -3.421 0.601 0.318 RESID 50 (D): -7.450 ----- -0.623 0.054 -0.620 -0.435 RESID 51 (N): -1.245 ----- -1.991 0.765 1.155 -0.421 RESID 52 (I): -1.519 ----- 0.009 -1.294 -2.926 -0.069 RESID 53 (G): 2.647 ----- -0.632 -1.895 ----- -0.276 RESID 54 (V): -1.233 ----- -1.363 -2.124 -0.865 -0.185 RESID 55 (E): 0.634 ----- -1.075 -1.557 1.744 -0.242 RESID 56 (L): 1.219 ----- 0.282 -1.804 -0.339 0.004 RESID 57 (L): -0.088 ----- 0.239 -0.842 -0.819 0.352 RESID 58 (A): -3.215 ----- -2.373 -1.667 -0.957 0.811 RESID 59 (A): -6.065 ----- 0.161 -1.440 -0.786 -1.189 RESID 60 (T): -10.095 ----- -3.068 -1.809 -5.474 -0.637 RESID 62 (F): 7.076 ----- -0.751 -1.188 0.344 -0.113 RESID 63 (R): -6.181 ----- 0.164 -2.713 -0.597 -1.362 RESID 64 (H): -3.211 ----- ----- -3.308 ----- -0.007 RESID 66 (I): -1.399 ----- 2.200 -3.182 -2.851 0.400 RESID 67 (G): 1.075 ----- -1.499 -1.025 ----- 0.203 RESID 68 (T): -7.846 ----- 0.382 -2.675 1.361 -0.406 RESID 69 (R): 1.090 ----- 0.604 -0.486 -1.870 -0.038 RESID 70 (A): -3.833 ----- 0.420 -0.978 -0.863 0.490 RESID 71 (T): -4.982 ----- 0.329 -1.663 0.578 -0.137 RESID 72 (G): -1.073 ----- 0.472 -1.704 ----- 0.328 RESID 73 (D): 1.749 ----- 0.747 -1.314 -2.051 0.276 RESID 74 (I): -0.119 ----- 1.198 -1.293 6.596 1.587 RESID 75 (A): -0.738 ----- ----- -0.257 -0.806 0.788 RESID 76 (T): -0.804 ----- -0.690 -0.071 -0.723 0.571 RESID 77 (V): -1.143 ----- -0.022 -3.209 -1.293 0.408 RESID 78 (H): -8.445 ----- 0.278 -0.918 -0.567 -0.423 RESID 79 (H): -5.397 ----- 1.598 -1.032 2.665 -0.804 RESID 80 (L): -4.923 ----- 1.594 -0.846 3.002 -0.417 RESID 83 (T): 5.838 ----- -1.718 -0.100 -0.330 -0.881 RESID 84 (L): 10.297 ----- -0.425 -1.820 -0.151 0.260 RESID 85 (M): -0.063 ----- 1.428 -2.110 -3.291 0.757 RESID 86 (A): 3.635 ----- 1.428 -1.841 -3.485 0.998 RESID 87 (Q): 0.132 ----- 2.321 -1.599 0.456 0.278 RESID 88 (W): 1.460 ----- 1.284 -1.505 -2.556 0.502 RESID 89 (Y): 5.782 ----- 2.565 -2.392 ----- 0.500 RESID 90 (F): 1.470 ----- 0.324 -2.121 -1.080 0.519 RESID 91 (G): -4.407 ----- -0.690 -0.598 ----- 0.999 RESID 92 (D): -3.514 ----- 0.454 -3.137 1.185 0.045 RESID 93 (A): -5.395 ----- 1.736 0.080 -2.514 0.320 RESID 94 (S): -0.502 ----- 1.425 0.387 -0.463 0.512 RESID 95 (S): 7.504 ----- ----- -0.557 -0.771 0.117 RESID 96 (K): 3.737 ----- ----- -4.006 -0.040 0.242 RESID 97 (F): -0.601 ----- ----- -1.404 -0.095 0.319 RESID 98 (R): -0.394 ----- -1.471 -0.334 1.388 -0.038 RESID 100 (Y): 1.510 ----- -0.440 -3.439 -1.692 0.233 RESID 101 (V): -8.925 ----- -0.227 -2.344 0.409 0.404 RESID 102 (G): -5.159 ----- -0.919 -0.192 ----- -0.344 RESID 103 (A): -1.271 ----- 0.371 -0.336 -0.587 0.880 RESID 104 (G): -0.011 ----- -0.740 2.727 ----- 0.297 RESID 105 (I): -5.189 ----- -2.325 -3.350 1.265 0.437 RESID 106 (N): -2.225 ----- -2.284 -0.651 0.087 0.890 RESID 107 (Y): -1.781 ----- -2.383 -2.939 0.158 -0.366 RESID 108 (T): -2.078 ----- -1.265 -0.363 -0.438 -0.349 RESID 109 (T): -0.565 ----- -2.377 -3.956 ----- -0.704 RESID 112 (D): -1.781 ----- 1.937 0.728 -4.602 0.809 RESID 113 (N): -1.495 ----- 2.035 -1.550 -1.359 0.050 RESID 114 (G): 2.512 ----- -1.807 -0.072 ----- 0.750 RESID 115 (F): -0.756 ----- 0.622 -6.114 -0.888 0.216 RESID 116 (N): 8.877 ----- 0.120 -3.007 -3.023 0.323 RESID 117 (D): -2.831 ----- 0.006 -0.620 -2.472 -0.258 RESID 118 (H): 0.651 ----- 0.795 -1.803 -3.193 -0.137 RESID 119 (G): 1.644 ----- -0.990 -0.485 ----- 0.168 RESID 120 (K): 0.406 ----- 2.033 -0.377 -1.836 0.435 RESID 121 (E): 2.055 ----- 0.495 -0.571 -1.668 0.349 RESID 122 (A): 0.612 ----- -1.274 -0.666 -2.701 -0.082 RESID 123 (G): -1.795 ----- 0.829 -0.486 ----- 0.045 RESID 124 (L): 2.460 ----- -0.463 -0.133 -1.730 -0.400 RESID 125 (S): -4.951 ----- -2.208 -3.272 2.226 -0.044 RESID 126 (D): -1.892 ----- -3.083 -2.543 -1.594 0.914 RESID 127 (L): 2.607 ----- -0.003 -2.945 -0.518 -0.621 RESID 128 (S): 10.010 ----- -2.663 -1.584 1.391 1.959 RESID 129 (L): -1.139 ----- 0.235 -2.768 1.169 -0.237 RESID 130 (K): 0.810 ----- 1.958 -0.011 -2.692 -0.966 RESID 131 (D): 6.505 ----- 1.258 -1.474 1.167 0.215 RESID 132 (S): 1.442 ----- -1.730 -0.773 0.256 0.843 RESID 133 (W): -0.837 ----- 3.169 1.329 1.731 0.095 RESID 134 (G): -1.721 ----- -0.696 -0.071 ----- 0.793 RESID 135 (A): 0.607 ----- -1.135 0.527 -2.460 0.546 RESID 136 (A): -1.439 ----- 0.342 -2.313 1.328 0.051 RESID 137 (G): -1.697 ----- -1.583 -1.219 ----- 0.542 RESID 138 (Q): -9.817 ----- ----- -1.145 ----- 0.532 RESID 140 (G): -0.306 ----- -0.180 -0.912 ----- -0.616 RESID 141 (V): -0.323 ----- -1.373 -0.400 -1.869 0.090 RESID 142 (D): 0.257 ----- 0.598 -0.845 -1.234 -0.976 RESID 143 (Y): 2.664 ----- -0.447 -0.228 0.107 0.842 RESID 144 (L): 6.267 ----- -2.012 -0.957 -1.927 -0.813 RESID 145 (I): -0.157 ----- 1.984 -1.508 -2.752 -0.127 RESID 146 (N): 0.618 ----- ----- -1.165 -3.355 0.177 RESID 147 (R): -5.694 ----- 0.275 -0.171 -1.700 -0.643 RESID 148 (D): -2.123 ----- 0.190 0.508 1.059 -0.773 RESID 149 (W): -3.234 ----- 0.465 -0.608 0.364 0.219 RESID 150 (L): -1.861 ----- 0.441 -1.075 -0.509 -0.255 RESID 151 (V): -2.594 ----- 0.335 -1.305 -2.155 0.819 RESID 152 (N): -1.955 ----- ----- -0.037 0.403 0.046 RESID 153 (M): -2.433 ----- -0.082 -1.431 -1.720 -1.047 RESID 154 (S): -3.668 ----- -1.356 -0.707 -2.059 0.076 RESID 155 (V): 1.625 ----- -0.574 -0.454 ----- 1.280 RESID 156 (W): 7.059 ----- 0.770 -2.127 2.702 2.462 RESID 160 (I): 1.046 ----- -1.844 -2.694 ----- -0.215 RESID 161 (D): 3.765 ----- ----- -1.346 -2.248 -0.149 RESID 162 (T): 3.084 ----- ----- -3.680 -2.373 0.287 RESID 163 (T): 3.439 ----- ----- 1.304 -2.877 -0.099 RESID 164 (A): 0.965 ----- -0.601 -0.902 -2.835 0.667 RESID 165 (N): 0.583 ----- -0.552 -1.111 -1.835 0.860 RESID 166 (Y): -1.682 ----- -2.767 -2.405 -3.515 -0.989 RESID 167 (K): -7.887 ----- -0.297 -1.729 1.177 0.583 RESID 168 (L): -5.822 ----- 0.172 -1.728 0.893 0.154 RESID 169 (G): 7.422 ----- 0.577 1.288 ----- 1.179 RESID 170 (G): -1.888 ----- -0.653 -1.115 ----- 0.124 RESID 171 (A): 0.643 ----- 1.225 -1.010 -2.407 -0.268 RESID 172 (Q): 2.256 ----- -0.655 0.495 0.018 0.137 RESID 173 (Q): 0.889 ----- 0.309 -3.788 -1.316 0.327 RESID 174 (H): 3.867 ----- -0.235 -1.757 -1.718 -0.070 RESID 175 (D): -2.471 ----- -0.518 -0.373 0.619 0.369 RESID 176 (S): -1.278 ----- -0.869 -0.067 -0.865 0.617 RESID 177 (V): -1.517 ----- -2.239 -1.310 -0.426 0.080 RESID 178 (R): 1.472 ----- 0.290 -1.503 -0.512 0.007 RESID 182 (W): -6.399 ----- 2.201 -1.317 0.880 -1.136 RESID 183 (V): 3.817 ----- ----- -3.341 -1.216 1.934 RESID 185 (M): 9.248 ----- -1.886 -1.885 -2.742 1.418 RESID 186 (F): 7.618 ----- 1.618 -1.125 -1.193 -0.135 RESID 187 (S): 3.674 ----- -1.183 -0.224 -0.002 0.181 RESID 188 (A): -1.907 ----- 0.540 -3.038 -1.121 -0.069 RESID 189 (G): -3.749 ----- -1.159 -2.410 ----- 0.417 RESID 190 (Y): 4.692 ----- -0.375 -0.705 1.224 0.252 RESID 191 (R): 5.292 ----- ----- -2.898 -0.696 -1.200 DATA CS_STAT_INFO N RMS: 4.005 ppm Count: 173 Average Difference: 0.359 +/- 4.000 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: 1.300 ppm Count: 151 Average Difference: 0.156 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.825 ppm Count: 173 Average Difference: 1.240 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 2.110 ppm Count: 143 Average Difference: 0.876 +/- 1.926 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 173 Average Difference: -0.141 +/- 0.644 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 120.316 -1.102 RESID 2 (H): C 171.081 171.081 173.994 -2.913 RESID 2 (H): CA 52.288 52.288 54.848 -2.560 RESID 2 (H): CB 23.296 23.296 28.344 -5.048 RESID 2 (H): H 8.422 8.422 8.521 -0.099 RESID 3 (E): N 113.500 113.500 117.827 -4.327 RESID 3 (E): C 174.619 174.619 174.174 0.445 RESID 3 (E): CA 53.662 53.662 54.930 -1.268 RESID 3 (E): CB 29.415 29.415 30.462 -1.048 RESID 3 (E): H 6.642 6.642 7.352 -0.710 RESID 4 (A): N 120.680 120.680 122.686 -2.006 RESID 4 (A): C 178.439 178.439 178.113 0.326 RESID 4 (A): CA 52.376 52.376 53.626 -1.250 RESID 4 (A): CB 17.443 17.443 18.636 -1.192 RESID 4 (A): H 8.701 8.701 8.256 0.445 RESID 5 (G): N 112.786 112.786 108.885 3.901 RESID 5 (G): C 173.309 173.309 173.851 -0.542 RESID 5 (G): CA 43.553 43.553 44.647 -1.094 RESID 5 (G): H 9.294 9.294 8.174 1.120 RESID 6 (E): N 121.755 121.755 120.581 1.174 RESID 6 (E): C 173.693 173.693 174.965 -1.272 RESID 6 (E): CA 56.018 56.018 54.546 1.472 RESID 6 (E): CB 31.188 31.188 31.902 -0.714 RESID 6 (E): H 7.955 7.955 7.370 0.585 RESID 7 (F): N 124.802 124.802 117.330 7.472 RESID 7 (F): C 174.039 174.039 175.062 -1.023 RESID 7 (F): CA 54.333 54.333 55.317 -0.984 RESID 7 (F): CB 41.741 41.741 42.087 -0.346 RESID 7 (F): H 8.648 8.648 7.722 0.926 RESID 8 (F): N 121.132 121.132 124.384 -3.252 RESID 8 (F): C 171.861 171.861 173.960 -2.099 RESID 8 (F): CA 54.549 54.549 58.339 -3.790 RESID 8 (F): CB 40.677 40.677 44.268 -3.591 RESID 8 (F): H 8.574 8.574 8.913 -0.339 RESID 9 (M): N 120.391 120.391 119.713 0.678 RESID 9 (M): C 174.166 174.166 173.712 0.454 RESID 9 (M): CA 52.199 52.199 55.067 -2.868 RESID 9 (M): CB 37.307 37.307 37.022 0.285 RESID 9 (M): H 8.541 8.541 9.426 -0.885 RESID 10 (R): N 117.892 117.892 117.180 0.712 RESID 10 (R): C 175.289 175.289 173.444 1.845 RESID 10 (R): CA 53.446 53.446 54.249 -0.803 RESID 10 (R): CB 31.366 31.366 32.081 -0.715 RESID 10 (R): H 8.357 8.357 8.367 -0.010 RESID 11 (A): N 119.664 119.664 121.592 -1.928 RESID 11 (A): C 176.057 176.057 176.217 -0.160 RESID 11 (A): CA 49.632 49.632 51.736 -2.104 RESID 11 (A): CB 21.518 21.518 21.079 0.439 RESID 11 (A): H 9.154 9.154 8.512 0.642 RESID 12 (G): N 106.262 106.262 110.044 -3.782 RESID 12 (G): C 172.068 172.068 172.495 -0.427 RESID 12 (G): CA 45.149 45.149 44.307 0.842 RESID 12 (G): H 8.655 8.655 8.798 -0.143 RESID 13 (S): N 116.893 116.893 115.559 1.334 RESID 13 (S): C 173.604 173.604 173.194 0.410 RESID 13 (S): CA 56.367 56.367 57.494 -1.127 RESID 13 (S): CB 64.087 64.087 65.291 -1.204 RESID 13 (S): H 8.644 8.644 8.344 0.300 RESID 14 (A): N 125.234 125.234 128.605 -3.371 RESID 14 (A): CA 49.627 49.627 51.501 -1.874 RESID 14 (A): CB 18.330 18.330 19.994 -1.664 RESID 14 (A): H 9.120 9.120 8.382 0.738 RESID 15 (T): N 121.303 121.303 118.719 2.584 RESID 15 (T): C 175.230 175.230 174.151 1.079 RESID 15 (T): CA 60.895 60.895 61.345 -0.450 RESID 15 (T): CB 70.029 70.029 69.690 0.339 RESID 15 (T): H 9.351 9.351 8.541 0.810 RESID 16 (V): N 126.781 126.781 122.186 4.595 RESID 16 (V): C 174.432 174.432 175.111 -0.679 RESID 16 (V): CA 60.806 60.806 62.350 -1.544 RESID 16 (V): CB 30.922 30.922 31.823 -0.901 RESID 16 (V): H 9.110 9.110 8.757 0.353 RESID 17 (R): N 129.806 129.806 126.930 2.876 RESID 17 (R): C 173.440 173.440 173.916 -0.476 RESID 17 (R): CA 51.407 51.407 52.804 -1.397 RESID 17 (R): CB 30.302 30.302 33.711 -3.409 RESID 17 (R): H 9.325 9.325 8.403 0.922 RESID 19 (T): N 114.402 114.402 109.746 4.656 RESID 19 (T): CA 61.022 61.022 64.195 -3.173 RESID 19 (T): CB 69.142 69.142 69.055 0.087 RESID 19 (T): H 8.021 8.021 8.291 -0.270 RESID 20 (E): N 123.598 123.598 119.808 3.790 RESID 20 (E): C 177.007 177.007 175.549 1.458 RESID 20 (E): CA 55.480 55.480 56.658 -1.178 RESID 20 (E): CB 28.794 28.794 29.827 -1.033 RESID 20 (E): H 8.601 8.601 8.000 0.601 RESID 21 (G): N 110.237 110.237 109.479 0.758 RESID 21 (G): C 174.077 174.077 173.126 0.951 RESID 21 (G): CA 44.661 44.661 44.674 -0.013 RESID 21 (G): H 8.530 8.530 8.248 0.282 RESID 22 (A): N 123.476 123.476 124.639 -1.163 RESID 22 (A): C 178.158 178.158 176.486 1.672 RESID 22 (A): CA 51.755 51.755 52.224 -0.469 RESID 22 (A): CB 17.778 17.778 19.678 -1.900 RESID 22 (A): H 8.279 8.279 8.084 0.195 RESID 23 (G): N 107.265 107.265 108.008 -0.743 RESID 23 (G): C 174.727 174.727 174.657 0.070 RESID 23 (G): CA 44.440 44.440 45.366 -0.926 RESID 23 (G): H 8.452 8.452 9.831 -1.379 RESID 24 (G): N 108.306 108.306 109.314 -1.008 RESID 24 (G): C 174.786 174.786 174.920 -0.134 RESID 24 (G): CA 44.440 44.440 45.236 -0.796 RESID 24 (G): H 8.221 8.221 8.492 -0.271 RESID 25 (T): N 114.381 114.381 113.898 0.483 RESID 25 (T): C 175.170 175.170 175.788 -0.618 RESID 25 (T): CA 61.599 61.599 61.840 -0.241 RESID 25 (T): CB 68.521 68.521 69.454 -0.933 RESID 25 (T): H 8.213 8.213 8.086 0.127 RESID 26 (L): N 123.038 123.038 122.806 0.232 RESID 26 (L): C 177.918 177.918 177.770 0.148 RESID 26 (L): CA 54.682 54.682 55.196 -0.514 RESID 26 (L): CB 40.145 40.145 41.953 -1.808 RESID 26 (L): H 8.425 8.425 7.844 0.581 RESID 27 (G): N 108.786 108.786 106.684 2.102 RESID 27 (G): C 175.023 175.023 173.403 1.620 RESID 27 (G): CA 44.839 44.839 44.150 0.689 RESID 27 (G): H 8.260 8.260 7.925 0.335 RESID 28 (S): N 116.175 116.175 113.994 2.181 RESID 28 (S): CA 58.140 58.140 57.929 0.210 RESID 28 (S): CB 62.846 62.846 63.927 -1.081 RESID 28 (S): H 8.330 8.330 8.285 0.045 RESID 29 (L): N 122.260 122.260 121.262 0.998 RESID 29 (L): C 177.512 177.512 175.755 1.757 RESID 29 (L): CA 54.416 54.416 55.602 -1.186 RESID 29 (L): CB 40.322 40.322 43.050 -2.728 RESID 29 (L): H 8.157 8.157 8.586 -0.429 RESID 30 (G): N 107.575 107.575 108.317 -0.742 RESID 30 (G): C 174.225 174.225 173.773 0.452 RESID 30 (G): CA 44.528 44.528 44.889 -0.361 RESID 30 (G): H 8.144 8.144 8.692 -0.548 RESID 31 (G): N 107.996 107.996 106.693 1.303 RESID 31 (G): C 173.664 173.664 172.599 1.065 RESID 31 (G): CA 44.218 44.218 44.183 0.035 RESID 31 (G): H 8.044 8.044 7.825 0.219 RESID 32 (F): N 119.248 119.248 117.090 2.158 RESID 32 (F): C 175.495 175.495 174.822 0.673 RESID 32 (F): CA 56.373 56.373 55.760 0.613 RESID 32 (F): CB 39.258 39.258 39.740 -0.482 RESID 32 (F): H 8.181 8.181 7.622 0.559 RESID 33 (S): N 117.720 117.720 117.935 -0.215 RESID 33 (S): C 173.368 173.368 172.712 0.656 RESID 33 (S): CA 55.746 55.746 57.844 -2.098 RESID 33 (S): CB 64.265 64.265 64.780 -0.515 RESID 33 (S): H 8.771 8.771 8.464 0.307 RESID 34 (V): N 123.007 123.007 120.323 2.684 RESID 34 (V): CA 59.426 59.426 61.465 -2.038 RESID 34 (V): CB 32.785 32.785 31.382 1.403 RESID 34 (V): H 8.525 8.525 8.249 0.276 RESID 35 (T): N 115.459 115.459 119.579 -4.120 RESID 35 (T): CA 61.200 61.200 62.773 -1.573 RESID 35 (T): CB 69.851 69.851 69.628 0.223 RESID 35 (T): H 8.147 8.147 8.391 -0.244 RESID 36 (N): N 118.274 118.274 124.799 -6.525 RESID 36 (N): CA 51.407 51.407 53.831 -2.424 RESID 36 (N): CB 38.105 38.105 38.246 -0.141 RESID 36 (N): H 8.719 8.719 8.495 0.225 RESID 37 (N): N 115.657 115.657 117.258 -1.601 RESID 37 (N): CA 54.865 54.865 53.706 1.159 RESID 37 (N): CB 44.312 44.312 39.424 4.888 RESID 37 (N): H 8.432 8.432 8.155 0.277 RESID 38 (T): N 122.444 122.444 116.043 6.401 RESID 38 (T): CA 61.288 61.288 62.733 -1.444 RESID 38 (T): CB 69.142 69.142 68.922 0.220 RESID 38 (T): H 8.095 8.095 8.197 -0.102 RESID 40 (L): N 120.457 120.457 120.395 0.062 RESID 40 (L): CA 54.327 54.327 55.247 -0.920 RESID 40 (L): CB 41.218 41.218 45.886 -4.668 RESID 40 (L): H 6.902 6.902 7.263 -0.361 RESID 41 (G): N 111.223 111.223 113.761 -2.538 RESID 41 (G): C 171.034 171.034 171.647 -0.613 RESID 41 (G): CA 42.843 42.843 45.721 -2.878 RESID 41 (G): H 8.978 8.978 8.657 0.321 RESID 42 (L): N 122.123 122.123 127.535 -5.412 RESID 42 (L): C 175.350 175.350 174.604 0.746 RESID 42 (L): CA 52.155 52.155 53.398 -1.243 RESID 42 (L): CB 45.377 45.377 44.890 0.487 RESID 42 (L): H 8.679 8.679 8.180 0.499 RESID 43 (T): N 109.917 109.917 118.512 -8.595 RESID 43 (T): C 173.516 173.516 173.292 0.224 RESID 43 (T): CA 58.057 58.057 59.788 -1.731 RESID 43 (T): CB 70.029 70.029 71.406 -1.377 RESID 43 (T): H 8.792 8.792 8.500 0.292 RESID 44 (F): N 118.699 118.699 119.133 -0.434 RESID 44 (F): C 173.917 173.917 173.653 0.264 RESID 44 (F): CA 55.480 55.480 55.660 -0.180 RESID 44 (F): CB 40.765 40.765 40.089 0.676 RESID 44 (F): H 8.566 8.566 7.718 0.848 RESID 45 (T): N 118.229 118.229 118.008 0.221 RESID 45 (T): C 170.886 170.886 172.852 -1.966 RESID 45 (T): CA 60.097 60.097 61.778 -1.681 RESID 45 (T): CB 68.433 68.433 71.056 -2.623 RESID 45 (T): H 7.903 7.903 8.537 -0.634 RESID 46 (Y): N 124.450 124.450 128.633 -4.183 RESID 46 (Y): C 174.254 174.254 174.376 -0.122 RESID 46 (Y): CA 54.150 54.150 56.440 -2.290 RESID 46 (Y): CB 42.273 42.273 41.901 0.371 RESID 46 (Y): H 8.941 8.941 9.226 -0.285 RESID 47 (M): N 123.598 123.598 126.345 -2.747 RESID 47 (M): C 175.082 175.082 176.020 -0.938 RESID 47 (M): CA 50.425 50.425 54.494 -4.069 RESID 47 (M): CB 26.222 26.222 29.986 -3.764 RESID 47 (M): H 7.798 7.798 8.523 -0.725 RESID 48 (A): N 129.975 129.975 129.402 0.573 RESID 48 (A): C 178.568 178.568 177.774 0.794 RESID 48 (A): CA 53.305 53.305 53.320 -0.015 RESID 48 (A): CB 17.712 17.712 20.032 -2.320 RESID 48 (A): H 8.717 8.717 8.600 0.117 RESID 49 (T): N 106.011 106.011 110.965 -4.954 RESID 49 (T): C 171.950 171.950 173.288 -1.338 RESID 49 (T): CA 57.786 57.786 60.339 -2.553 RESID 49 (T): CB 70.535 70.535 69.816 0.719 RESID 49 (T): H 8.072 8.072 7.468 0.604 RESID 50 (D): N 114.062 114.062 119.982 -5.920 RESID 50 (D): C 175.318 175.318 175.151 0.167 RESID 50 (D): CA 54.776 54.776 54.636 0.140 RESID 50 (D): CB 39.790 39.790 40.248 -0.458 RESID 50 (D): H 8.390 8.390 8.425 -0.035 RESID 51 (N): N 111.850 111.850 116.669 -4.819 RESID 51 (N): C 171.684 171.684 172.988 -1.304 RESID 51 (N): CA 54.416 54.416 53.202 1.214 RESID 51 (N): CB 40.233 40.233 39.498 0.735 RESID 51 (N): H 7.887 7.887 7.956 -0.069 RESID 52 (I): N 118.929 118.929 118.339 0.590 RESID 52 (I): C 175.495 175.495 173.606 1.889 RESID 52 (I): CA 59.648 59.648 60.803 -1.155 RESID 52 (I): CB 37.484 37.484 41.684 -4.200 RESID 52 (I): H 7.707 7.707 7.685 0.022 RESID 53 (G): N 114.998 114.998 113.172 1.826 RESID 53 (G): C 171.536 171.536 173.243 -1.707 RESID 53 (G): CA 42.932 42.932 43.811 -0.879 RESID 53 (G): H 8.678 8.678 8.428 0.250 RESID 54 (V): N 118.327 118.327 123.176 -4.849 RESID 54 (V): C 173.309 173.309 174.554 -1.245 RESID 54 (V): CA 59.648 59.648 60.958 -1.310 RESID 54 (V): CB 32.873 32.873 33.541 -0.668 RESID 54 (V): H 8.734 8.734 8.356 0.378 RESID 55 (E): N 126.907 126.907 128.592 -1.685 RESID 55 (E): C 173.575 173.575 174.507 -0.932 RESID 55 (E): CA 53.269 53.269 53.528 -0.258 RESID 55 (E): CB 34.727 34.727 34.340 0.388 RESID 55 (E): H 9.084 9.084 8.772 0.312 RESID 56 (L): N 126.739 126.739 121.372 5.367 RESID 56 (L): C 174.786 174.786 174.427 0.359 RESID 56 (L): CA 51.933 51.933 53.877 -1.944 RESID 56 (L): CB 45.022 45.022 46.399 -1.377 RESID 56 (L): H 9.168 9.168 8.344 0.824 RESID 57 (L): N 127.189 127.189 125.147 2.042 RESID 57 (L): C 174.579 174.579 174.525 0.054 RESID 57 (L): CA 53.091 53.091 52.733 0.358 RESID 57 (L): CB 43.160 43.160 45.735 -2.575 RESID 57 (L): H 9.174 9.174 8.785 0.389 RESID 58 (A): N 125.061 125.061 125.345 -0.284 RESID 58 (A): C 172.925 172.925 174.761 -1.836 RESID 58 (A): CA 48.924 48.924 52.236 -3.312 RESID 58 (A): CB 21.079 21.079 22.095 -1.016 RESID 58 (A): H 9.435 9.435 8.590 0.845 RESID 59 (A): N 116.911 116.911 125.143 -8.232 RESID 59 (A): C 176.248 176.248 175.747 0.501 RESID 59 (A): CA 50.071 50.071 52.340 -2.269 RESID 59 (A): CB 19.659 19.659 20.453 -0.794 RESID 59 (A): H 6.833 6.833 8.371 -1.538 RESID 60 (T): N 105.771 105.771 114.153 -8.382 RESID 60 (T): C 170.975 170.975 173.568 -2.593 RESID 60 (T): CA 59.515 59.515 62.272 -2.757 RESID 60 (T): CB 63.487 63.487 69.181 -5.694 RESID 60 (T): H 7.718 7.718 8.508 -0.790 RESID 62 (F): N 122.473 122.473 118.090 4.383 RESID 62 (F): C 174.934 174.934 174.796 0.138 RESID 62 (F): CA 56.721 56.721 56.687 0.034 RESID 62 (F): CB 39.613 39.613 41.989 -2.376 RESID 62 (F): H 8.251 8.251 7.259 0.992 RESID 63 (R): N 118.016 118.016 122.136 -4.120 RESID 63 (R): C 174.423 174.423 175.094 -0.671 RESID 63 (R): CA 52.648 52.648 54.038 -1.390 RESID 63 (R): CB 31.898 31.898 31.637 0.261 RESID 63 (R): H 7.378 7.378 8.520 -1.142 RESID 64 (H): N 120.040 120.040 116.306 3.734 RESID 64 (H): CA 52.953 52.953 56.041 -3.088 RESID 64 (H): H 8.588 8.588 8.152 0.436 RESID 66 (I): N 122.668 122.668 123.255 -0.587 RESID 66 (I): C 175.141 175.141 176.466 -1.325 RESID 66 (I): CA 57.963 57.963 61.596 -3.633 RESID 66 (I): CB 38.637 38.637 38.669 -0.032 RESID 66 (I): H 8.726 8.726 8.423 0.303 RESID 67 (G): N 114.948 114.948 114.101 0.847 RESID 67 (G): C 172.570 172.570 173.613 -1.043 RESID 67 (G): CA 44.129 44.129 45.000 -0.871 RESID 67 (G): H 8.780 8.780 8.378 0.402 RESID 68 (T): N 106.079 106.079 114.111 -8.032 RESID 68 (T): C 175.574 175.574 174.097 1.477 RESID 68 (T): CA 58.672 58.672 61.274 -2.602 RESID 68 (T): CB 71.270 71.270 70.714 0.556 RESID 68 (T): H 7.431 7.431 7.654 -0.223 RESID 69 (R): N 122.303 122.303 123.720 -1.417 RESID 69 (R): C 178.298 178.298 175.957 2.341 RESID 69 (R): CA 58.229 58.229 57.304 0.925 RESID 69 (R): CB 28.173 28.173 30.124 -1.951 RESID 69 (R): H 8.783 8.783 8.816 -0.033 RESID 70 (A): N 117.681 117.681 123.614 -5.933 RESID 70 (A): C 179.281 179.281 178.375 0.906 RESID 70 (A): CA 53.269 53.269 54.504 -1.235 RESID 70 (A): CB 17.975 17.975 19.482 -1.507 RESID 70 (A): H 8.262 8.262 7.687 0.575 RESID 71 (T): N 105.486 105.486 108.385 -2.899 RESID 71 (T): C 176.136 176.136 174.774 1.362 RESID 71 (T): CA 60.895 60.895 60.951 -0.056 RESID 71 (T): CB 70.383 70.383 70.118 0.265 RESID 71 (T): H 7.473 7.473 7.596 -0.123 RESID 72 (G): N 111.099 111.099 111.230 -0.131 RESID 72 (G): C 175.052 175.052 173.593 1.459 RESID 72 (G): CA 44.046 44.046 46.521 -2.475 RESID 72 (G): H 8.194 8.194 8.011 0.183 RESID 73 (D): N 121.919 121.919 122.760 -0.841 RESID 73 (D): C 177.889 177.889 175.427 2.462 RESID 73 (D): CA 55.042 55.042 54.770 0.272 RESID 73 (D): CB 39.524 39.524 43.542 -4.018 RESID 73 (D): H 8.668 8.668 7.881 0.787 RESID 74 (I): N 117.113 117.113 119.187 -2.074 RESID 74 (I): C 175.013 175.013 173.509 1.504 RESID 74 (I): CA 59.914 59.914 61.663 -1.749 RESID 74 (I): CB 41.297 41.297 36.973 4.324 RESID 74 (I): H 9.327 9.327 8.267 1.060 RESID 75 (A): N 121.329 121.329 127.453 -6.124 RESID 75 (A): CA 50.425 50.425 50.238 0.187 RESID 75 (A): CB 21.523 21.523 22.491 -0.969 RESID 75 (A): H 8.086 8.086 8.116 -0.030 RESID 76 (T): N 116.168 116.168 115.799 0.369 RESID 76 (T): C 173.043 173.043 173.123 -0.080 RESID 76 (T): CA 60.540 60.540 61.053 -0.513 RESID 76 (T): CB 69.674 69.674 68.946 0.728 RESID 76 (T): H 8.539 8.539 8.021 0.518 RESID 77 (V): N 117.996 117.996 119.683 -1.687 RESID 77 (V): C 174.964 174.964 173.871 1.093 RESID 77 (V): CA 57.348 57.348 59.413 -2.065 RESID 77 (V): CB 34.026 34.026 34.860 -0.834 RESID 77 (V): H 8.578 8.578 8.057 0.521 RESID 78 (H): N 116.541 116.541 119.817 -3.276 RESID 78 (H): C 173.634 173.634 174.974 -1.340 RESID 78 (H): CA 52.825 52.825 55.003 -2.178 RESID 78 (H): CB 29.947 29.947 30.577 -0.630 RESID 78 (H): H 7.822 7.822 8.199 -0.377 RESID 79 (H): N 113.176 113.176 117.836 -4.660 RESID 79 (H): C 173.841 173.841 173.823 0.018 RESID 79 (H): CA 54.416 54.416 54.978 -0.562 RESID 79 (H): CB 34.026 34.026 30.772 3.254 RESID 79 (H): H 7.912 7.912 8.161 -0.249 RESID 80 (L): N 118.153 118.153 116.207 1.946 RESID 80 (L): C 177.821 177.821 175.190 2.631 RESID 80 (L): CA 50.159 50.159 51.412 -1.253 RESID 80 (L): CB 46.263 46.263 40.677 5.586 RESID 80 (L): H 8.205 8.205 8.447 -0.242 RESID 83 (T): N 115.326 115.326 113.815 1.511 RESID 83 (T): C 171.362 171.362 173.954 -2.592 RESID 83 (T): CA 60.540 60.540 59.803 0.737 RESID 83 (T): CB 72.068 72.068 72.196 -0.128 RESID 83 (T): H 7.688 7.688 8.526 -0.838 RESID 84 (L): N 129.848 129.848 123.191 6.657 RESID 84 (L): C 174.373 174.373 176.287 -1.914 RESID 84 (L): CA 52.421 52.421 54.857 -2.436 RESID 84 (L): CB 44.756 44.756 43.505 1.251 RESID 84 (L): H 9.013 9.013 8.490 0.523 RESID 85 (M): N 121.374 121.374 121.774 -0.400 RESID 85 (M): C 175.407 175.407 174.220 1.187 RESID 85 (M): CA 52.421 52.421 54.558 -2.137 RESID 85 (M): CB 34.558 34.558 36.260 -1.702 RESID 85 (M): H 9.823 9.823 9.237 0.586 RESID 86 (A): N 123.689 123.689 127.917 -4.228 RESID 86 (A): C 176.205 176.205 176.033 0.172 RESID 86 (A): CA 49.805 49.805 51.400 -1.595 RESID 86 (A): CB 18.951 18.951 20.129 -1.178 RESID 86 (A): H 9.080 9.080 8.575 0.505 RESID 87 (Q): N 116.548 116.548 123.508 -6.960 RESID 87 (Q): C 175.495 175.495 174.597 0.898 RESID 87 (Q): CA 53.358 53.358 55.550 -2.192 RESID 87 (Q): CB 34.292 34.292 31.420 2.872 RESID 87 (Q): H 9.061 9.061 8.509 0.552 RESID 88 (W): N 119.609 119.609 127.885 -8.276 RESID 88 (W): C 174.727 174.727 173.189 1.538 RESID 88 (W): CA 54.954 54.954 56.022 -1.068 RESID 88 (W): CB 30.479 30.479 33.706 -3.227 RESID 88 (W): H 8.893 8.893 9.079 -0.186 RESID 89 (Y): N 124.849 124.849 121.271 3.578 RESID 89 (Y): C 176.382 176.382 173.886 2.496 RESID 89 (Y): CA 55.042 55.042 55.698 -0.656 RESID 89 (Y): H 8.815 8.815 7.278 1.537 RESID 90 (F): N 122.137 122.137 127.171 -5.034 RESID 90 (F): C 176.304 176.304 175.932 0.372 RESID 90 (F): CA 57.821 57.821 56.272 1.549 RESID 90 (F): CB 38.460 38.460 37.734 0.726 RESID 90 (F): H 9.171 9.171 9.047 0.123 RESID 91 (G): N 108.961 108.961 109.552 -0.591 RESID 91 (G): C 172.748 172.748 174.427 -1.679 RESID 91 (G): CA 44.331 44.331 45.052 -0.721 RESID 91 (G): H 9.342 9.342 7.727 1.615 RESID 92 (D): N 119.869 119.869 119.786 0.083 RESID 92 (D): C 175.968 175.968 176.191 -0.223 RESID 92 (D): CA 51.622 51.622 54.683 -3.061 RESID 92 (D): CB 41.563 41.563 42.312 -0.749 RESID 92 (D): H 8.612 8.612 8.535 0.077 RESID 93 (A): N 117.665 117.665 124.047 -6.382 RESID 93 (A): C 178.748 178.748 177.074 1.674 RESID 93 (A): CA 53.180 53.180 51.742 1.438 RESID 93 (A): CB 16.911 16.911 20.715 -3.804 RESID 93 (A): H 8.673 8.673 7.818 0.855 RESID 94 (S): N 115.062 115.062 120.893 -5.831 RESID 94 (S): C 175.348 175.348 174.285 1.063 RESID 94 (S): CA 58.185 58.185 57.033 1.152 RESID 94 (S): CB 62.757 62.757 61.660 1.097 RESID 94 (S): H 8.902 8.902 8.794 0.108 RESID 95 (S): N 120.754 120.754 118.780 1.974 RESID 95 (S): CA 58.451 58.451 60.540 -2.089 RESID 95 (S): CB 62.580 62.580 63.698 -1.118 RESID 95 (S): H 7.922 7.922 7.985 -0.063 RESID 96 (K): N 120.924 120.924 116.773 4.151 RESID 96 (K): CA 54.599 54.599 56.187 -1.588 RESID 96 (K): CB 31.366 31.366 32.781 -1.415 RESID 96 (K): H 8.555 8.555 8.352 0.203 RESID 97 (F): N 117.773 117.773 114.853 2.920 RESID 97 (F): CA 54.688 54.688 55.066 -0.377 RESID 97 (F): CB 40.322 40.322 41.363 -1.041 RESID 97 (F): H 7.596 7.596 7.200 0.396 RESID 98 (R): N 120.982 120.982 119.785 1.197 RESID 98 (R): C 173.047 173.047 175.228 -2.181 RESID 98 (R): CA 52.471 52.471 52.509 -0.038 RESID 98 (R): CB 31.632 31.632 30.945 0.687 RESID 98 (R): H 8.823 8.823 8.639 0.184 RESID 100 (Y): N 117.775 117.775 109.101 8.674 RESID 100 (Y): C 173.047 173.047 173.394 -0.347 RESID 100 (Y): CA 54.954 54.954 55.851 -0.897 RESID 100 (Y): CB 39.524 39.524 36.435 3.089 RESID 100 (Y): H 8.885 8.885 7.534 1.351 RESID 101 (V): N 111.744 111.744 122.906 -11.162 RESID 101 (V): C 173.457 173.457 175.230 -1.773 RESID 101 (V): CA 57.105 57.105 61.901 -4.796 RESID 101 (V): CB 34.381 34.381 33.559 0.823 RESID 101 (V): H 8.365 8.365 7.625 0.740 RESID 102 (G): N 108.300 108.300 113.264 -4.964 RESID 102 (G): C 171.241 171.241 171.974 -0.733 RESID 102 (G): CA 44.972 44.972 44.899 0.073 RESID 102 (G): H 8.271 8.271 8.409 -0.138 RESID 103 (A): N 120.836 120.836 121.274 -0.438 RESID 103 (A): C 175.614 175.614 175.427 0.187 RESID 103 (A): CA 49.833 49.833 52.215 -2.382 RESID 103 (A): CB 21.718 21.718 21.537 0.181 RESID 103 (A): H 9.048 9.048 8.411 0.637 RESID 104 (G): N 107.477 107.477 110.038 -2.561 RESID 104 (G): C 171.832 171.832 172.142 -0.310 RESID 104 (G): CA 46.479 46.479 44.683 1.796 RESID 104 (G): H 8.661 8.661 8.841 -0.180 RESID 105 (I): N 118.575 118.575 118.825 -0.250 RESID 105 (I): C 172.275 172.275 174.054 -1.779 RESID 105 (I): CA 57.348 57.348 61.084 -3.736 RESID 105 (I): CB 41.652 41.652 42.400 -0.748 RESID 105 (I): H 9.020 9.020 8.701 0.319 RESID 106 (N): N 123.879 123.879 125.132 -1.253 RESID 106 (N): C 171.418 171.418 173.556 -2.138 RESID 106 (N): CA 51.584 51.584 52.468 -0.884 RESID 106 (N): CB 40.854 40.854 41.111 -0.257 RESID 106 (N): H 9.659 9.659 9.025 0.634 RESID 107 (Y): N 125.744 125.744 128.685 -2.941 RESID 107 (Y): C 173.073 173.073 175.422 -2.349 RESID 107 (Y): CA 54.504 54.504 55.881 -1.377 RESID 107 (Y): CB 40.854 40.854 41.027 -0.173 RESID 107 (Y): H 8.273 8.273 8.705 -0.432 RESID 108 (T): N 119.337 119.337 120.077 -0.740 RESID 108 (T): C 172.457 172.457 173.854 -1.397 RESID 108 (T): CA 60.452 60.452 60.260 0.192 RESID 108 (T): CB 69.319 69.319 71.217 -1.898 RESID 108 (T): H 8.446 8.446 9.188 -0.742 RESID 109 (T): N 118.655 118.655 117.062 1.593 RESID 109 (T): C 171.625 171.625 172.979 -1.354 RESID 109 (T): CA 56.810 56.810 61.585 -4.775 RESID 109 (T): H 7.548 7.548 8.313 -0.765 RESID 112 (D): N 116.796 116.796 123.883 -7.087 RESID 112 (D): C 175.490 175.490 176.437 -0.947 RESID 112 (D): CA 53.884 53.884 56.653 -2.769 RESID 112 (D): CB 37.662 37.662 41.267 -3.605 RESID 112 (D): H 8.995 8.995 8.618 0.377 RESID 113 (N): N 117.801 117.801 112.056 5.745 RESID 113 (N): C 175.702 175.702 175.429 0.273 RESID 113 (N): CA 50.736 50.736 53.692 -2.956 RESID 113 (N): CB 39.348 39.348 39.880 -0.532 RESID 113 (N): H 8.410 8.410 7.899 0.511 RESID 114 (G): N 107.744 107.744 107.397 0.347 RESID 114 (G): C 171.979 171.979 173.055 -1.076 RESID 114 (G): CA 44.794 44.794 44.934 -0.140 RESID 114 (G): H 8.557 8.557 8.198 0.359 RESID 115 (F): N 119.554 119.554 122.685 -3.131 RESID 115 (F): C 176.192 176.192 173.971 2.221 RESID 115 (F): CA 57.490 57.490 58.341 -0.851 RESID 115 (F): CB 39.081 39.081 39.477 -0.396 RESID 115 (F): H 8.607 8.607 8.466 0.141 RESID 116 (N): N 120.356 120.356 117.935 2.421 RESID 116 (N): C 175.407 175.407 175.441 -0.034 RESID 116 (N): CA 50.071 50.071 52.443 -2.372 RESID 116 (N): CB 37.041 37.041 39.612 -2.571 RESID 116 (N): H 8.240 8.240 8.252 -0.012 RESID 117 (D): N 117.610 117.610 120.214 -2.604 RESID 117 (D): C 178.298 178.298 178.215 0.083 RESID 117 (D): CA 57.348 57.348 58.096 -0.749 RESID 117 (D): CB 38.548 38.548 40.449 -1.901 RESID 117 (D): H 8.460 8.460 8.915 -0.455 RESID 118 (H): N 118.493 118.493 117.997 0.496 RESID 118 (H): C 177.821 177.821 177.670 0.151 RESID 118 (H): CA 56.766 56.766 58.892 -2.126 RESID 118 (H): CB 26.727 26.727 30.344 -3.617 RESID 118 (H): H 8.185 8.185 8.389 -0.204 RESID 119 (G): N 107.937 107.937 107.604 0.333 RESID 119 (G): C 175.082 175.082 176.304 -1.222 RESID 119 (G): CA 46.612 46.612 47.210 -0.598 RESID 119 (G): H 8.788 8.788 9.003 -0.215 RESID 120 (K): N 122.898 122.898 123.258 -0.360 RESID 120 (K): C 181.612 181.612 179.537 2.075 RESID 120 (K): CA 58.717 58.717 58.911 -0.194 RESID 120 (K): CB 30.656 30.656 32.519 -1.863 RESID 120 (K): H 8.890 8.890 8.605 0.285 RESID 121 (E): N 120.995 120.995 118.902 2.093 RESID 121 (E): C 177.327 177.327 176.962 0.365 RESID 121 (E): CA 57.653 57.653 58.380 -0.727 RESID 121 (E): CB 27.730 27.730 29.545 -1.815 RESID 121 (E): H 8.234 8.234 7.885 0.349 RESID 122 (A): N 119.811 119.811 120.048 -0.237 RESID 122 (A): C 176.500 176.500 177.500 -1.000 RESID 122 (A): CA 51.042 51.042 52.026 -0.985 RESID 122 (A): CB 16.710 16.710 19.848 -3.138 RESID 122 (A): H 7.259 7.259 7.521 -0.262 RESID 123 (G): N 103.863 103.863 106.215 -2.352 RESID 123 (G): C 175.082 175.082 173.506 1.576 RESID 123 (G): CA 44.264 44.264 44.893 -0.629 RESID 123 (G): H 7.745 7.745 7.731 0.014 RESID 124 (L): N 123.722 123.722 121.001 2.721 RESID 124 (L): C 176.293 176.293 176.546 -0.253 RESID 124 (L): CA 53.269 53.269 54.320 -1.051 RESID 124 (L): CB 38.016 38.016 41.184 -3.167 RESID 124 (L): H 7.461 7.461 7.897 -0.436 RESID 125 (S): N 114.112 114.112 119.655 -5.543 RESID 125 (S): C 173.250 173.250 173.430 -0.180 RESID 125 (S): CA 57.259 57.259 57.923 -0.664 RESID 125 (S): CB 65.684 65.684 64.681 1.003 RESID 125 (S): H 8.809 8.809 8.161 0.648 RESID 126 (D): N 117.817 117.817 125.688 -7.871 RESID 126 (D): C 174.107 174.107 176.060 -1.953 RESID 126 (D): CA 54.593 54.593 54.460 0.133 RESID 126 (D): CB 38.726 38.726 39.925 -1.199 RESID 126 (D): H 9.035 9.035 8.665 0.370 RESID 127 (L): N 120.160 120.160 125.569 -5.409 RESID 127 (L): C 176.726 176.726 177.418 -0.692 RESID 127 (L): CA 54.371 54.371 55.970 -1.599 RESID 127 (L): CB 40.322 40.322 43.124 -2.802 RESID 127 (L): H 8.109 8.109 8.466 -0.357 RESID 128 (S): N 120.909 120.909 108.855 12.054 RESID 128 (S): C 172.038 172.038 172.270 -0.232 RESID 128 (S): CA 57.120 57.120 57.811 -0.691 RESID 128 (S): CB 64.353 64.353 64.542 -0.189 RESID 128 (S): H 9.499 9.499 8.071 1.428 RESID 129 (L): N 122.260 122.260 119.654 2.606 RESID 129 (L): C 176.411 176.411 174.853 1.558 RESID 129 (L): CA 53.839 53.839 54.747 -0.908 RESID 129 (L): CB 42.539 42.539 45.533 -2.994 RESID 129 (L): H 8.182 8.182 7.509 0.673 RESID 130 (K): N 122.490 122.490 117.383 5.107 RESID 130 (K): C 176.754 176.754 174.785 1.969 RESID 130 (K): CA 55.042 55.042 57.506 -2.464 RESID 130 (K): CB 32.518 32.518 32.147 0.371 RESID 130 (K): H 7.536 7.536 8.553 -1.017 RESID 131 (D): N 123.217 123.217 119.991 3.226 RESID 131 (D): C 175.998 175.998 174.475 1.523 RESID 131 (D): CA 54.460 54.460 55.114 -0.654 RESID 131 (D): CB 40.233 40.233 39.721 0.512 RESID 131 (D): H 8.782 8.782 8.141 0.641 RESID 132 (S): N 115.445 115.445 114.157 1.288 RESID 132 (S): C 171.920 171.920 172.356 -0.436 RESID 132 (S): CA 55.790 55.790 57.406 -1.615 RESID 132 (S): CB 64.087 64.087 66.332 -2.245 RESID 132 (S): H 9.016 9.016 8.460 0.556 RESID 133 (W): N 124.389 124.389 120.132 4.257 RESID 133 (W): C 178.243 178.243 175.600 2.643 RESID 133 (W): CA 55.309 55.309 55.296 0.013 RESID 133 (W): CB 31.401 31.401 31.753 -0.352 RESID 133 (W): H 7.896 7.896 7.232 0.664 RESID 134 (G): N 107.658 107.658 108.140 -0.482 RESID 134 (G): C 171.123 171.123 172.132 -1.009 RESID 134 (G): CA 44.750 44.750 44.926 -0.176 RESID 134 (G): H 8.896 8.896 8.186 0.710 RESID 135 (A): N 122.244 122.244 123.937 -1.693 RESID 135 (A): C 174.875 174.875 176.822 -1.947 RESID 135 (A): CA 51.141 51.141 51.595 -0.454 RESID 135 (A): CB 19.306 19.306 20.390 -1.084 RESID 135 (A): H 8.946 8.946 8.498 0.448 RESID 136 (A): N 118.579 118.579 122.888 -4.309 RESID 136 (A): C 175.434 175.434 175.471 -0.037 RESID 136 (A): CA 49.494 49.494 52.359 -2.865 RESID 136 (A): CB 23.207 23.207 22.612 0.595 RESID 136 (A): H 8.111 8.111 8.119 -0.008 RESID 137 (G): N 105.005 105.005 109.343 -4.338 RESID 137 (G): C 171.300 171.300 172.886 -1.586 RESID 137 (G): CA 43.182 43.182 44.385 -1.202 RESID 137 (G): H 8.933 8.933 8.335 0.598 RESID 138 (Q): N 115.695 115.695 122.160 -6.465 RESID 138 (Q): CA 53.263 53.263 52.977 0.286 RESID 138 (Q): H 8.559 8.559 7.827 0.732 RESID 140 (G): N 110.307 110.307 114.229 -3.922 RESID 140 (G): C 171.329 171.329 172.334 -1.005 RESID 140 (G): CA 44.617 44.617 44.173 0.444 RESID 140 (G): H 7.936 7.936 8.422 -0.486 RESID 141 (V): N 112.233 112.233 125.548 -13.315 RESID 141 (V): C 171.979 171.979 173.763 -1.784 RESID 141 (V): CA 59.914 59.914 60.074 -0.160 RESID 141 (V): CB 33.937 33.937 35.747 -1.810 RESID 141 (V): H 8.646 8.646 8.147 0.499 RESID 142 (D): N 122.520 122.520 128.526 -6.006 RESID 142 (D): C 175.259 175.259 174.311 0.948 RESID 142 (D): CA 51.711 51.711 52.745 -1.034 RESID 142 (D): CB 43.780 43.780 44.829 -1.049 RESID 142 (D): H 7.402 7.402 8.685 -1.283 RESID 143 (Y): N 122.331 122.331 125.178 -2.847 RESID 143 (Y): C 173.870 173.870 174.473 -0.603 RESID 143 (Y): CA 54.948 54.948 56.691 -1.743 RESID 143 (Y): CB 40.765 40.765 40.724 0.041 RESID 143 (Y): H 9.396 9.396 8.114 1.282 RESID 144 (L): N 130.341 130.341 125.415 4.926 RESID 144 (L): C 174.786 174.786 176.477 -1.691 RESID 144 (L): CA 55.524 55.524 55.001 0.523 RESID 144 (L): CB 40.677 40.677 40.528 0.149 RESID 144 (L): H 8.313 8.313 8.504 -0.191 RESID 145 (I): N 124.602 124.602 122.944 1.658 RESID 145 (I): C 177.593 177.593 175.698 1.895 RESID 145 (I): CA 60.097 60.097 63.823 -3.726 RESID 145 (I): CB 36.864 36.864 38.330 -1.466 RESID 145 (I): H 8.809 8.809 8.318 0.491 RESID 146 (N): N 118.348 118.348 115.892 2.456 RESID 146 (N): CA 51.318 51.318 52.462 -1.144 RESID 146 (N): CB 36.952 36.952 40.932 -3.980 RESID 146 (N): H 8.362 8.362 8.057 0.305 RESID 147 (R): N 113.940 113.940 118.683 -4.743 RESID 147 (R): C 176.470 176.470 175.377 1.093 RESID 147 (R): CA 58.584 58.584 56.724 1.859 RESID 147 (R): CB 28.705 28.705 30.782 -2.077 RESID 147 (R): H 8.072 8.072 8.482 -0.410 RESID 148 (D): N 112.938 112.938 116.626 -3.688 RESID 148 (D): C 174.373 174.373 173.909 0.464 RESID 148 (D): CA 54.327 54.327 54.233 0.094 RESID 148 (D): CB 42.628 42.628 41.566 1.062 RESID 148 (D): H 7.668 7.668 8.034 -0.366 RESID 149 (W): N 116.148 116.148 114.963 1.185 RESID 149 (W): C 175.574 175.574 173.641 1.933 RESID 149 (W): CA 55.486 55.486 55.418 0.068 RESID 149 (W): CB 31.720 31.720 29.606 2.114 RESID 149 (W): H 7.788 7.788 7.327 0.461 RESID 150 (L): N 118.106 118.106 117.797 0.309 RESID 150 (L): C 175.141 175.141 175.473 -0.332 RESID 150 (L): CA 52.155 52.155 53.192 -1.037 RESID 150 (L): CB 44.401 44.401 44.963 -0.562 RESID 150 (L): H 9.306 9.306 8.588 0.718 RESID 151 (V): N 115.211 115.211 116.921 -1.710 RESID 151 (V): C 173.524 173.524 174.032 -0.508 RESID 151 (V): CA 59.299 59.299 62.404 -3.105 RESID 151 (V): CB 33.849 33.849 34.522 -0.673 RESID 151 (V): H 9.293 9.293 8.533 0.760 RESID 152 (N): N 124.526 124.526 126.219 -1.693 RESID 152 (N): CA 51.755 51.755 53.697 -1.942 RESID 152 (N): CB 42.628 42.628 42.216 0.412 RESID 152 (N): H 8.893 8.893 8.978 -0.085 RESID 153 (M): N 118.533 118.533 116.407 2.126 RESID 153 (M): C 173.987 173.987 173.875 0.112 RESID 153 (M): CA 54.017 54.017 55.035 -1.018 RESID 153 (M): CB 36.243 36.243 37.217 -0.973 RESID 153 (M): H 8.003 8.003 8.140 -0.137 RESID 154 (S): N 113.225 113.225 114.837 -1.612 RESID 154 (S): C 172.120 172.120 172.810 -0.690 RESID 154 (S): CA 56.550 56.550 58.073 -1.523 RESID 154 (S): CB 64.619 64.619 64.467 0.152 RESID 154 (S): H 9.191 9.191 8.698 0.493 RESID 155 (V): N 119.543 119.543 122.727 -3.184 RESID 155 (V): C 173.973 173.973 175.468 -1.495 RESID 155 (V): CA 59.382 59.382 61.377 -1.996 RESID 155 (V): H 9.190 9.190 8.115 1.075 RESID 156 (W): N 124.596 124.596 125.906 -1.310 RESID 156 (W): C 175.237 175.237 176.025 -0.788 RESID 156 (W): CA 53.263 53.263 57.436 -4.173 RESID 156 (W): CB 33.228 33.228 30.604 2.624 RESID 156 (W): H 9.883 9.883 8.942 0.941 RESID 160 (I): N 123.211 123.211 113.786 9.425 RESID 160 (I): C 173.545 173.545 174.495 -0.950 RESID 160 (I): CA 60.269 60.269 59.809 0.460 RESID 160 (I): H 7.948 7.948 8.070 -0.122 RESID 161 (D): N 128.357 128.357 124.369 3.988 RESID 161 (D): CA 52.421 52.421 54.391 -1.970 RESID 161 (D): CB 41.830 41.830 41.253 0.577 RESID 161 (D): H 8.302 8.302 8.468 -0.166 RESID 162 (T): N 117.472 117.472 119.494 -2.022 RESID 162 (T): CA 57.259 57.259 61.447 -4.189 RESID 162 (T): CB 68.167 68.167 71.581 -3.414 RESID 162 (T): H 8.788 8.788 8.279 0.509 RESID 163 (T): N 120.189 120.189 120.356 -0.167 RESID 163 (T): CA 60.629 60.629 60.293 0.336 RESID 163 (T): CB 68.278 68.278 70.985 -2.707 RESID 163 (T): H 8.429 8.429 8.407 0.022 RESID 164 (A): N 127.991 127.991 123.305 4.686 RESID 164 (A): C 174.993 174.993 175.381 -0.388 RESID 164 (A): CA 49.190 49.190 51.107 -1.917 RESID 164 (A): CB 18.951 18.951 21.479 -2.528 RESID 164 (A): H 9.428 9.428 8.720 0.708 RESID 165 (N): N 122.214 122.214 124.340 -2.126 RESID 165 (N): C 173.047 173.047 173.390 -0.343 RESID 165 (N): CA 51.141 51.141 52.669 -1.528 RESID 165 (N): CB 40.056 40.056 40.294 -0.238 RESID 165 (N): H 9.216 9.216 8.386 0.830 RESID 166 (Y): N 116.330 116.330 124.822 -8.492 RESID 166 (Y): C 172.260 172.260 173.449 -1.189 RESID 166 (Y): CA 55.397 55.397 57.612 -2.215 RESID 166 (Y): CB 37.662 37.662 40.863 -3.201 RESID 166 (Y): H 7.816 7.816 8.223 -0.407 RESID 167 (K): N 117.734 117.734 124.484 -6.750 RESID 167 (K): C 174.760 174.760 174.060 0.700 RESID 167 (K): CA 53.751 53.751 53.611 0.140 RESID 167 (K): CB 34.381 34.381 36.816 -2.435 RESID 167 (K): H 9.100 9.100 8.430 0.670 RESID 168 (L): N 121.623 121.623 117.868 3.755 RESID 168 (L): C 177.877 177.877 177.503 0.374 RESID 168 (L): CA 52.509 52.509 53.781 -1.272 RESID 168 (L): CB 42.894 42.894 45.393 -2.499 RESID 168 (L): H 8.372 8.372 8.464 -0.092 RESID 169 (G): N 119.264 119.264 108.876 10.388 RESID 169 (G): C 175.602 175.602 174.990 0.612 RESID 169 (G): CA 46.257 46.257 45.391 0.866 RESID 169 (G): H 9.603 9.603 8.766 0.837 RESID 170 (G): N 104.659 104.659 106.502 -1.843 RESID 170 (G): C 172.570 172.570 174.124 -1.554 RESID 170 (G): CA 44.040 44.040 44.658 -0.618 RESID 170 (G): H 8.381 8.381 8.062 0.319 RESID 171 (A): N 123.570 123.570 122.024 1.546 RESID 171 (A): C 177.569 177.569 176.154 1.415 RESID 171 (A): CA 49.893 49.893 51.065 -1.172 RESID 171 (A): CB 18.330 18.330 20.844 -2.514 RESID 171 (A): H 7.650 7.650 7.645 0.005 RESID 172 (Q): N 124.057 124.057 119.693 4.364 RESID 172 (Q): C 174.869 174.869 175.208 -0.339 RESID 172 (Q): CA 56.018 56.018 54.678 1.340 RESID 172 (Q): CB 28.173 28.173 29.432 -1.259 RESID 172 (Q): H 8.840 8.840 8.543 0.297 RESID 173 (Q): N 124.328 124.328 124.891 -0.563 RESID 173 (Q): C 174.953 174.953 174.405 0.548 RESID 173 (Q): CA 52.155 52.155 55.909 -3.754 RESID 173 (Q): CB 29.415 29.415 30.030 -0.615 RESID 173 (Q): H 9.023 9.023 8.785 0.238 RESID 174 (H): N 115.629 115.629 113.918 1.711 RESID 174 (H): C 173.103 173.103 172.669 0.434 RESID 174 (H): CA 53.446 53.446 54.977 -1.531 RESID 174 (H): CB 29.681 29.681 30.479 -0.798 RESID 174 (H): H 8.227 8.227 8.156 0.071 RESID 175 (D): N 120.615 120.615 124.343 -3.728 RESID 175 (D): C 175.013 175.013 174.794 0.219 RESID 175 (D): CA 52.731 52.731 53.707 -0.976 RESID 175 (D): CB 45.111 45.111 43.811 1.300 RESID 175 (D): H 8.964 8.964 8.464 0.500 RESID 176 (S): N 118.175 118.175 120.201 -2.026 RESID 176 (S): C 173.496 173.496 174.492 -0.996 RESID 176 (S): CA 57.697 57.697 56.870 0.827 RESID 176 (S): CB 62.757 62.757 63.965 -1.208 RESID 176 (S): H 9.137 9.137 8.730 0.407 RESID 177 (V): N 123.737 123.737 127.938 -4.201 RESID 177 (V): C 173.398 173.398 175.408 -2.010 RESID 177 (V): CA 60.277 60.277 62.745 -2.468 RESID 177 (V): CB 32.518 32.518 30.304 2.214 RESID 177 (V): H 8.492 8.492 8.403 0.089 RESID 178 (R): N 127.628 127.628 125.307 2.321 RESID 178 (R): C 175.097 175.097 176.258 -1.161 RESID 178 (R): CA 54.017 54.017 55.127 -1.110 RESID 178 (R): CB 29.149 29.149 31.035 -1.886 RESID 178 (R): H 8.513 8.513 7.728 0.785 RESID 182 (W): N 115.616 115.616 124.863 -9.247 RESID 182 (W): C 176.613 176.613 176.186 0.427 RESID 182 (W): CA 55.228 55.228 57.022 -1.794 RESID 182 (W): CB 31.809 31.809 30.185 1.624 RESID 182 (W): H 7.491 7.491 8.159 -0.668 RESID 183 (V): N 121.618 121.618 123.948 -2.330 RESID 183 (V): CA 58.628 58.628 60.689 -2.061 RESID 183 (V): CB 32.696 32.696 33.571 -0.875 RESID 183 (V): H 9.372 9.372 8.464 0.908 RESID 185 (M): N 129.032 129.032 124.779 4.253 RESID 185 (M): C 172.186 172.186 174.120 -1.934 RESID 185 (M): CA 53.091 53.091 54.824 -1.733 RESID 185 (M): CB 33.405 33.405 34.768 -1.363 RESID 185 (M): H 9.615 9.615 8.888 0.727 RESID 186 (F): N 124.085 124.085 121.606 2.479 RESID 186 (F): C 174.816 174.816 173.812 1.004 RESID 186 (F): CA 55.131 55.131 55.732 -0.601 RESID 186 (F): CB 40.588 40.588 42.417 -1.829 RESID 186 (F): H 7.976 7.976 8.384 -0.408 RESID 187 (S): N 116.369 116.369 114.576 1.793 RESID 187 (S): C 171.305 171.305 173.062 -1.757 RESID 187 (S): CA 57.348 57.348 57.902 -0.554 RESID 187 (S): CB 66.127 66.127 66.400 -0.273 RESID 187 (S): H 9.355 9.355 8.825 0.530 RESID 188 (A): N 119.248 119.248 123.945 -4.697 RESID 188 (A): C 175.996 175.996 177.042 -1.046 RESID 188 (A): CA 49.085 49.085 51.686 -2.601 RESID 188 (A): CB 21.079 21.079 20.256 0.823 RESID 188 (A): H 8.300 8.300 8.611 -0.311 RESID 189 (G): N 104.914 104.914 106.136 -1.222 RESID 189 (G): C 170.650 170.650 172.960 -2.310 RESID 189 (G): CA 44.046 44.046 45.374 -1.328 RESID 189 (G): H 9.235 9.235 8.034 1.201 RESID 190 (Y): N 121.149 121.149 124.210 -3.061 RESID 190 (Y): C 173.608 173.608 174.258 -0.650 RESID 190 (Y): CA 55.131 55.131 57.330 -2.199 RESID 190 (Y): CB 42.362 42.362 43.617 -1.255 RESID 190 (Y): H 8.865 8.865 9.422 -0.557 RESID 191 (R): N 125.697 125.697 122.175 3.522 RESID 191 (R): CA 53.529 53.529 56.460 -2.931 RESID 191 (R): CB 29.947 29.947 30.586 -0.639 RESID 191 (R): H 7.469 7.469 8.422 -0.953 N HA C CA CB H RESID 3 (E): -4.327 ----- 0.445 -1.268 -1.048 -0.710 RESID 4 (A): -2.006 ----- 0.326 -1.250 -1.192 0.445 RESID 5 (G): 3.901 ----- -0.542 -1.094 ----- 1.120 RESID 6 (E): 1.174 ----- -1.272 1.472 -0.714 0.585 RESID 7 (F): 7.472 ----- -1.023 -0.984 -0.346 0.926 RESID 8 (F): -3.252 ----- -2.099 -3.790 -3.591 -0.339 RESID 9 (M): 0.678 ----- 0.454 -2.868 0.285 -0.885 RESID 10 (R): 0.712 ----- 1.845 -0.803 -0.715 -0.010 RESID 11 (A): -1.928 ----- -0.160 -2.104 0.439 0.642 RESID 12 (G): -3.782 ----- -0.427 0.842 ----- -0.143 RESID 13 (S): 1.334 ----- 0.410 -1.127 -1.204 0.300 RESID 14 (A): -3.371 ----- ----- -1.874 -1.664 0.738 RESID 15 (T): 2.584 ----- 1.079 -0.450 0.339 0.810 RESID 16 (V): 4.595 ----- -0.679 -1.544 -0.901 0.353 RESID 17 (R): 2.876 ----- -0.476 -1.397 -3.409 0.922 RESID 19 (T): 4.656 ----- ----- -3.173 0.087 -0.270 RESID 20 (E): 3.790 ----- 1.458 -1.178 -1.033 0.601 RESID 21 (G): 0.758 ----- 0.951 -0.013 ----- 0.282 RESID 22 (A): -1.163 ----- 1.672 -0.469 -1.900 0.195 RESID 23 (G): -0.743 ----- 0.070 -0.926 ----- -1.379 RESID 24 (G): -1.008 ----- -0.134 -0.796 ----- -0.271 RESID 25 (T): 0.483 ----- -0.618 -0.241 -0.933 0.127 RESID 26 (L): 0.232 ----- 0.148 -0.514 -1.808 0.581 RESID 27 (G): 2.102 ----- 1.620 0.689 ----- 0.335 RESID 28 (S): 2.181 ----- ----- 0.210 -1.081 0.045 RESID 29 (L): 0.998 ----- 1.757 -1.186 -2.728 -0.429 RESID 30 (G): -0.742 ----- 0.452 -0.361 ----- -0.548 RESID 31 (G): 1.303 ----- 1.065 0.035 ----- 0.219 RESID 32 (F): 2.158 ----- 0.673 0.613 -0.482 0.559 RESID 33 (S): -0.215 ----- 0.656 -2.098 -0.515 0.307 RESID 34 (V): 2.684 ----- ----- -2.038 1.403 0.276 RESID 35 (T): -4.120 ----- ----- -1.573 0.223 -0.244 RESID 36 (N): -6.525 ----- ----- -2.424 -0.141 0.225 RESID 37 (N): -1.601 ----- ----- 1.159 4.888 0.277 RESID 38 (T): 6.401 ----- ----- -1.444 0.220 -0.102 RESID 40 (L): 0.062 ----- ----- -0.920 -4.668 -0.361 RESID 41 (G): -2.538 ----- -0.613 -2.878 ----- 0.321 RESID 42 (L): -5.412 ----- 0.746 -1.243 0.487 0.499 RESID 43 (T): -8.595 ----- 0.224 -1.731 -1.377 0.292 RESID 44 (F): -0.434 ----- 0.264 -0.180 0.676 0.848 RESID 45 (T): 0.221 ----- -1.966 -1.681 -2.623 -0.634 RESID 46 (Y): -4.183 ----- -0.122 -2.290 0.371 -0.285 RESID 47 (M): -2.747 ----- -0.938 -4.069 -3.764 -0.725 RESID 48 (A): 0.573 ----- 0.794 -0.015 -2.320 0.117 RESID 49 (T): -4.954 ----- -1.338 -2.553 0.719 0.604 RESID 50 (D): -5.920 ----- 0.167 0.140 -0.458 -0.035 RESID 51 (N): -4.819 ----- -1.304 1.214 0.735 -0.069 RESID 52 (I): 0.590 ----- 1.889 -1.155 -4.200 0.022 RESID 53 (G): 1.826 ----- -1.707 -0.879 ----- 0.250 RESID 54 (V): -4.849 ----- -1.245 -1.310 -0.668 0.378 RESID 55 (E): -1.685 ----- -0.932 -0.258 0.388 0.312 RESID 56 (L): 5.367 ----- 0.359 -1.944 -1.377 0.824 RESID 57 (L): 2.042 ----- 0.054 0.358 -2.575 0.389 RESID 58 (A): -0.284 ----- -1.836 -3.312 -1.016 0.845 RESID 59 (A): -8.232 ----- 0.501 -2.269 -0.794 -1.538 RESID 60 (T): -8.382 ----- -2.593 -2.757 -5.694 -0.790 RESID 62 (F): 4.383 ----- 0.138 0.034 -2.376 0.992 RESID 63 (R): -4.120 ----- -0.671 -1.390 0.261 -1.142 RESID 64 (H): 3.734 ----- ----- -3.088 ----- 0.436 RESID 66 (I): -0.587 ----- -1.325 -3.633 -0.032 0.303 RESID 67 (G): 0.847 ----- -1.043 -0.871 ----- 0.402 RESID 68 (T): -8.032 ----- 1.477 -2.602 0.556 -0.223 RESID 69 (R): -1.417 ----- 2.341 0.925 -1.951 -0.033 RESID 70 (A): -5.933 ----- 0.906 -1.235 -1.507 0.575 RESID 71 (T): -2.899 ----- 1.362 -0.056 0.265 -0.123 RESID 72 (G): -0.131 ----- 1.459 -2.475 ----- 0.183 RESID 73 (D): -0.841 ----- 2.462 0.272 -4.018 0.787 RESID 74 (I): -2.074 ----- 1.504 -1.749 4.324 1.060 RESID 75 (A): -6.124 ----- ----- 0.187 -0.969 -0.030 RESID 76 (T): 0.369 ----- -0.080 -0.513 0.728 0.518 RESID 77 (V): -1.687 ----- 1.093 -2.065 -0.834 0.521 RESID 78 (H): -3.276 ----- -1.340 -2.178 -0.630 -0.377 RESID 79 (H): -4.660 ----- 0.018 -0.562 3.254 -0.249 RESID 80 (L): 1.946 ----- 2.631 -1.253 5.586 -0.242 RESID 83 (T): 1.511 ----- -2.592 0.737 -0.128 -0.838 RESID 84 (L): 6.657 ----- -1.914 -2.436 1.251 0.523 RESID 85 (M): -0.400 ----- 1.187 -2.137 -1.702 0.586 RESID 86 (A): -4.228 ----- 0.172 -1.595 -1.178 0.505 RESID 87 (Q): -6.960 ----- 0.898 -2.192 2.872 0.552 RESID 88 (W): -8.276 ----- 1.538 -1.068 -3.227 -0.186 RESID 89 (Y): 3.578 ----- 2.496 -0.656 ----- 1.537 RESID 90 (F): -5.034 ----- 0.372 1.549 0.726 0.123 RESID 91 (G): -0.591 ----- -1.679 -0.721 ----- 1.615 RESID 92 (D): 0.083 ----- -0.223 -3.061 -0.749 0.077 RESID 93 (A): -6.382 ----- 1.674 1.438 -3.804 0.855 RESID 94 (S): -5.831 ----- 1.063 1.152 1.097 0.108 RESID 95 (S): 1.974 ----- ----- -2.089 -1.118 -0.063 RESID 96 (K): 4.151 ----- ----- -1.588 -1.415 0.203 RESID 97 (F): 2.920 ----- ----- -0.377 -1.041 0.396 RESID 98 (R): 1.197 ----- -2.181 -0.038 0.687 0.184 RESID 100 (Y): 8.674 ----- -0.347 -0.897 3.089 1.351 RESID 101 (V): -11.162 ----- -1.773 -4.796 0.823 0.740 RESID 102 (G): -4.964 ----- -0.733 0.073 ----- -0.138 RESID 103 (A): -0.438 ----- 0.187 -2.382 0.181 0.637 RESID 104 (G): -2.561 ----- -0.310 1.796 ----- -0.180 RESID 105 (I): -0.250 ----- -1.779 -3.736 -0.748 0.319 RESID 106 (N): -1.253 ----- -2.138 -0.884 -0.257 0.634 RESID 107 (Y): -2.941 ----- -2.349 -1.377 -0.173 -0.432 RESID 108 (T): -0.740 ----- -1.397 0.192 -1.898 -0.742 RESID 109 (T): 1.593 ----- -1.354 -4.775 ----- -0.765 RESID 112 (D): -7.087 ----- -0.947 -2.769 -3.605 0.377 RESID 113 (N): 5.745 ----- 0.273 -2.956 -0.532 0.511 RESID 114 (G): 0.347 ----- -1.076 -0.140 ----- 0.359 RESID 115 (F): -3.131 ----- 2.221 -0.851 -0.396 0.141 RESID 116 (N): 2.421 ----- -0.034 -2.372 -2.571 -0.012 RESID 117 (D): -2.604 ----- 0.083 -0.749 -1.901 -0.455 RESID 118 (H): 0.496 ----- 0.151 -2.126 -3.617 -0.204 RESID 119 (G): 0.333 ----- -1.222 -0.598 ----- -0.215 RESID 120 (K): -0.360 ----- 2.075 -0.194 -1.863 0.285 RESID 121 (E): 2.093 ----- 0.365 -0.727 -1.815 0.349 RESID 122 (A): -0.237 ----- -1.000 -0.985 -3.138 -0.262 RESID 123 (G): -2.352 ----- 1.576 -0.629 ----- 0.014 RESID 124 (L): 2.721 ----- -0.253 -1.051 -3.167 -0.436 RESID 125 (S): -5.543 ----- -0.180 -0.664 1.003 0.648 RESID 126 (D): -7.871 ----- -1.953 0.133 -1.199 0.370 RESID 127 (L): -5.409 ----- -0.692 -1.599 -2.802 -0.357 RESID 128 (S): 12.054 ----- -0.232 -0.691 -0.189 1.428 RESID 129 (L): 2.606 ----- 1.558 -0.908 -2.994 0.673 RESID 130 (K): 5.107 ----- 1.969 -2.464 0.371 -1.017 RESID 131 (D): 3.226 ----- 1.523 -0.654 0.512 0.641 RESID 132 (S): 1.288 ----- -0.436 -1.615 -2.245 0.556 RESID 133 (W): 4.257 ----- 2.643 0.013 -0.352 0.664 RESID 134 (G): -0.482 ----- -1.009 -0.176 ----- 0.710 RESID 135 (A): -1.693 ----- -1.947 -0.454 -1.084 0.448 RESID 136 (A): -4.309 ----- -0.037 -2.865 0.595 -0.008 RESID 137 (G): -4.338 ----- -1.586 -1.202 ----- 0.598 RESID 138 (Q): -6.465 ----- ----- 0.286 ----- 0.732 RESID 140 (G): -3.922 ----- -1.005 0.444 ----- -0.486 RESID 141 (V): -13.315 ----- -1.784 -0.160 -1.810 0.499 RESID 142 (D): -6.006 ----- 0.948 -1.034 -1.049 -1.283 RESID 143 (Y): -2.847 ----- -0.603 -1.743 0.041 1.282 RESID 144 (L): 4.926 ----- -1.691 0.523 0.149 -0.191 RESID 145 (I): 1.658 ----- 1.895 -3.726 -1.466 0.491 RESID 146 (N): 2.456 ----- ----- -1.144 -3.980 0.305 RESID 147 (R): -4.743 ----- 1.093 1.859 -2.077 -0.410 RESID 148 (D): -3.688 ----- 0.464 0.094 1.062 -0.366 RESID 149 (W): 1.185 ----- 1.933 0.068 2.114 0.461 RESID 150 (L): 0.309 ----- -0.332 -1.037 -0.562 0.718 RESID 151 (V): -1.710 ----- -0.508 -3.105 -0.673 0.760 RESID 152 (N): -1.693 ----- ----- -1.942 0.412 -0.085 RESID 153 (M): 2.126 ----- 0.112 -1.018 -0.973 -0.137 RESID 154 (S): -1.612 ----- -0.690 -1.523 0.152 0.493 RESID 155 (V): -3.184 ----- -1.495 -1.996 ----- 1.075 RESID 156 (W): -1.310 ----- -0.788 -4.173 2.624 0.941 RESID 160 (I): 9.425 ----- -0.950 0.460 ----- -0.122 RESID 161 (D): 3.988 ----- ----- -1.970 0.577 -0.166 RESID 162 (T): -2.022 ----- ----- -4.189 -3.414 0.509 RESID 163 (T): -0.167 ----- ----- 0.336 -2.707 0.022 RESID 164 (A): 4.686 ----- -0.388 -1.917 -2.528 0.708 RESID 165 (N): -2.126 ----- -0.343 -1.528 -0.238 0.830 RESID 166 (Y): -8.492 ----- -1.189 -2.215 -3.201 -0.407 RESID 167 (K): -6.750 ----- 0.700 0.140 -2.435 0.670 RESID 168 (L): 3.755 ----- 0.374 -1.272 -2.499 -0.092 RESID 169 (G): 10.388 ----- 0.612 0.866 ----- 0.837 RESID 170 (G): -1.843 ----- -1.554 -0.618 ----- 0.319 RESID 171 (A): 1.546 ----- 1.415 -1.172 -2.514 0.005 RESID 172 (Q): 4.364 ----- -0.339 1.340 -1.259 0.297 RESID 173 (Q): -0.563 ----- 0.548 -3.754 -0.615 0.238 RESID 174 (H): 1.711 ----- 0.434 -1.531 -0.798 0.071 RESID 175 (D): -3.728 ----- 0.219 -0.976 1.300 0.500 RESID 176 (S): -2.026 ----- -0.996 0.827 -1.208 0.407 RESID 177 (V): -4.201 ----- -2.010 -2.468 2.214 0.089 RESID 178 (R): 2.321 ----- -1.161 -1.110 -1.886 0.785 RESID 182 (W): -9.247 ----- 0.427 -1.794 1.624 -0.668 RESID 183 (V): -2.330 ----- ----- -2.061 -0.875 0.908 RESID 185 (M): 4.253 ----- -1.934 -1.733 -1.363 0.727 RESID 186 (F): 2.479 ----- 1.004 -0.601 -1.829 -0.408 RESID 187 (S): 1.793 ----- -1.757 -0.554 -0.273 0.530 RESID 188 (A): -4.697 ----- -1.046 -2.601 0.823 -0.311 RESID 189 (G): -1.222 ----- -2.310 -1.328 ----- 1.201 RESID 190 (Y): -3.061 ----- -0.650 -2.199 -1.255 -0.557 RESID 191 (R): 3.522 ----- ----- -2.931 -0.639 -0.953 DATA CS_STAT_INFO N RMS: 4.200 ppm Count: 173 Average Difference: 0.775 +/- 4.140 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: 1.282 ppm Count: 151 Average Difference: 0.110 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.783 ppm Count: 173 Average Difference: 1.177 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 2.012 ppm Count: 143 Average Difference: 0.817 +/- 1.845 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 173 Average Difference: -0.198 +/- 0.568 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 115.044 4.170 RESID 2 (H): C 171.081 171.081 173.188 -2.107 RESID 2 (H): CA 52.288 52.288 56.363 -4.075 RESID 2 (H): CB 23.296 23.296 31.095 -7.799 RESID 2 (H): H 8.422 8.422 7.736 0.686 RESID 3 (E): N 113.500 113.500 123.218 -9.718 RESID 3 (E): C 174.619 174.619 176.109 -1.490 RESID 3 (E): CA 53.662 53.662 55.963 -2.301 RESID 3 (E): CB 29.415 29.415 30.711 -1.296 RESID 3 (E): H 6.642 6.642 8.307 -1.665 RESID 4 (A): N 120.680 120.680 122.942 -2.262 RESID 4 (A): C 178.439 178.439 178.143 0.296 RESID 4 (A): CA 52.376 52.376 54.096 -1.720 RESID 4 (A): CB 17.443 17.443 18.921 -1.478 RESID 4 (A): H 8.701 8.701 8.268 0.433 RESID 5 (G): N 112.786 112.786 105.284 7.502 RESID 5 (G): C 173.309 173.309 173.092 0.217 RESID 5 (G): CA 43.553 43.553 44.179 -0.626 RESID 5 (G): H 9.294 9.294 7.682 1.612 RESID 6 (E): N 121.755 121.755 120.521 1.234 RESID 6 (E): C 173.693 173.693 174.252 -0.559 RESID 6 (E): CA 56.018 56.018 54.844 1.174 RESID 6 (E): CB 31.188 31.188 32.090 -0.902 RESID 6 (E): H 7.955 7.955 7.202 0.753 RESID 7 (F): N 124.802 124.802 122.862 1.940 RESID 7 (F): C 174.039 174.039 174.194 -0.155 RESID 7 (F): CA 54.333 54.333 54.624 -0.291 RESID 7 (F): CB 41.741 41.741 39.445 2.296 RESID 7 (F): H 8.648 8.648 7.990 0.658 RESID 8 (F): N 121.132 121.132 121.523 -0.391 RESID 8 (F): C 171.861 171.861 173.961 -2.100 RESID 8 (F): CA 54.549 54.549 56.472 -1.923 RESID 8 (F): CB 40.677 40.677 44.574 -3.897 RESID 8 (F): H 8.574 8.574 9.120 -0.546 RESID 9 (M): N 120.391 120.391 115.786 4.605 RESID 9 (M): C 174.166 174.166 174.417 -0.251 RESID 9 (M): CA 52.199 52.199 55.145 -2.946 RESID 9 (M): CB 37.307 37.307 36.603 0.704 RESID 9 (M): H 8.541 8.541 8.933 -0.392 RESID 10 (R): N 117.892 117.892 121.490 -3.598 RESID 10 (R): C 175.289 175.289 173.627 1.662 RESID 10 (R): CA 53.446 53.446 55.307 -1.861 RESID 10 (R): CB 31.366 31.366 34.768 -3.402 RESID 10 (R): H 8.357 8.357 8.960 -0.603 RESID 11 (A): N 119.664 119.664 120.904 -1.240 RESID 11 (A): C 176.057 176.057 177.045 -0.988 RESID 11 (A): CA 49.632 49.632 51.171 -1.539 RESID 11 (A): CB 21.518 21.518 20.266 1.252 RESID 11 (A): H 9.154 9.154 8.222 0.932 RESID 12 (G): N 106.262 106.262 107.834 -1.572 RESID 12 (G): C 172.068 172.068 172.507 -0.439 RESID 12 (G): CA 45.149 45.149 44.468 0.681 RESID 12 (G): H 8.655 8.655 8.330 0.325 RESID 13 (S): N 116.893 116.893 118.650 -1.757 RESID 13 (S): C 173.604 173.604 172.898 0.706 RESID 13 (S): CA 56.367 56.367 57.514 -1.147 RESID 13 (S): CB 64.087 64.087 64.881 -0.794 RESID 13 (S): H 8.644 8.644 8.334 0.310 RESID 14 (A): N 125.234 125.234 128.177 -2.943 RESID 14 (A): CA 49.627 49.627 51.073 -1.446 RESID 14 (A): CB 18.330 18.330 19.663 -1.333 RESID 14 (A): H 9.120 9.120 8.059 1.061 RESID 15 (T): N 121.303 121.303 121.143 0.160 RESID 15 (T): C 175.230 175.230 173.836 1.394 RESID 15 (T): CA 60.895 60.895 62.406 -1.511 RESID 15 (T): CB 70.029 70.029 69.939 0.090 RESID 15 (T): H 9.351 9.351 8.604 0.747 RESID 16 (V): N 126.781 126.781 127.287 -0.506 RESID 16 (V): C 174.432 174.432 174.345 0.087 RESID 16 (V): CA 60.806 60.806 59.693 1.113 RESID 16 (V): CB 30.922 30.922 34.759 -3.837 RESID 16 (V): H 9.110 9.110 8.241 0.869 RESID 17 (R): N 129.806 129.806 129.644 0.162 RESID 17 (R): C 173.440 173.440 174.903 -1.463 RESID 17 (R): CA 51.407 51.407 53.197 -1.790 RESID 17 (R): CB 30.302 30.302 29.747 0.555 RESID 17 (R): H 9.325 9.325 8.502 0.823 RESID 19 (T): N 114.402 114.402 114.476 -0.074 RESID 19 (T): CA 61.022 61.022 61.920 -0.898 RESID 19 (T): CB 69.142 69.142 70.722 -1.581 RESID 19 (T): H 8.021 8.021 8.246 -0.225 RESID 20 (E): N 123.598 123.598 119.886 3.712 RESID 20 (E): C 177.007 177.007 174.889 2.118 RESID 20 (E): CA 55.480 55.480 58.032 -2.552 RESID 20 (E): CB 28.794 28.794 29.924 -1.130 RESID 20 (E): H 8.601 8.601 8.692 -0.091 RESID 21 (G): N 110.237 110.237 108.673 1.564 RESID 21 (G): C 174.077 174.077 173.081 0.996 RESID 21 (G): CA 44.661 44.661 45.043 -0.382 RESID 21 (G): H 8.530 8.530 8.494 0.036 RESID 22 (A): N 123.476 123.476 124.268 -0.792 RESID 22 (A): C 178.158 178.158 176.226 1.932 RESID 22 (A): CA 51.755 51.755 51.242 0.513 RESID 22 (A): CB 17.778 17.778 18.804 -1.026 RESID 22 (A): H 8.279 8.279 8.561 -0.282 RESID 23 (G): N 107.265 107.265 108.105 -0.840 RESID 23 (G): C 174.727 174.727 175.283 -0.556 RESID 23 (G): CA 44.440 44.440 45.189 -0.749 RESID 23 (G): H 8.452 8.452 8.186 0.266 RESID 24 (G): N 108.306 108.306 108.690 -0.384 RESID 24 (G): C 174.786 174.786 174.341 0.445 RESID 24 (G): CA 44.440 44.440 45.776 -1.336 RESID 24 (G): H 8.221 8.221 8.046 0.175 RESID 25 (T): N 114.381 114.381 113.335 1.046 RESID 25 (T): C 175.170 175.170 174.468 0.702 RESID 25 (T): CA 61.599 61.599 63.166 -1.567 RESID 25 (T): CB 68.521 68.521 70.059 -1.538 RESID 25 (T): H 8.213 8.213 8.514 -0.301 RESID 26 (L): N 123.038 123.038 121.519 1.519 RESID 26 (L): C 177.918 177.918 175.819 2.099 RESID 26 (L): CA 54.682 54.682 55.448 -0.766 RESID 26 (L): CB 40.145 40.145 43.219 -3.074 RESID 26 (L): H 8.425 8.425 8.216 0.209 RESID 27 (G): N 108.786 108.786 111.988 -3.202 RESID 27 (G): C 175.023 175.023 174.007 1.016 RESID 27 (G): CA 44.839 44.839 44.289 0.550 RESID 27 (G): H 8.260 8.260 8.135 0.125 RESID 28 (S): N 116.175 116.175 115.630 0.545 RESID 28 (S): CA 58.140 58.140 60.201 -2.061 RESID 28 (S): CB 62.846 62.846 63.451 -0.605 RESID 28 (S): H 8.330 8.330 8.217 0.113 RESID 29 (L): N 122.260 122.260 119.150 3.110 RESID 29 (L): C 177.512 177.512 177.965 -0.453 RESID 29 (L): CA 54.416 54.416 55.493 -1.077 RESID 29 (L): CB 40.322 40.322 42.518 -2.196 RESID 29 (L): H 8.157 8.157 7.688 0.469 RESID 30 (G): N 107.575 107.575 104.321 3.254 RESID 30 (G): C 174.225 174.225 173.741 0.484 RESID 30 (G): CA 44.528 44.528 44.816 -0.287 RESID 30 (G): H 8.144 8.144 8.590 -0.446 RESID 31 (G): N 107.996 107.996 106.718 1.278 RESID 31 (G): C 173.664 173.664 172.094 1.570 RESID 31 (G): CA 44.218 44.218 45.133 -0.915 RESID 31 (G): H 8.044 8.044 7.701 0.343 RESID 32 (F): N 119.248 119.248 118.464 0.784 RESID 32 (F): C 175.495 175.495 175.348 0.147 RESID 32 (F): CA 56.373 56.373 57.365 -0.992 RESID 32 (F): CB 39.258 39.258 42.971 -3.713 RESID 32 (F): H 8.181 8.181 8.409 -0.228 RESID 33 (S): N 117.720 117.720 117.539 0.181 RESID 33 (S): C 173.368 173.368 174.355 -0.987 RESID 33 (S): CA 55.746 55.746 57.703 -1.957 RESID 33 (S): CB 64.265 64.265 64.541 -0.276 RESID 33 (S): H 8.771 8.771 8.008 0.763 RESID 34 (V): N 123.007 123.007 115.908 7.099 RESID 34 (V): CA 59.426 59.426 61.823 -2.397 RESID 34 (V): CB 32.785 32.785 32.277 0.508 RESID 34 (V): H 8.525 8.525 8.317 0.208 RESID 35 (T): N 115.459 115.459 119.134 -3.675 RESID 35 (T): CA 61.200 61.200 62.830 -1.630 RESID 35 (T): CB 69.851 69.851 69.301 0.550 RESID 35 (T): H 8.147 8.147 8.006 0.141 RESID 36 (N): N 118.274 118.274 124.139 -5.865 RESID 36 (N): CA 51.407 51.407 53.390 -1.983 RESID 36 (N): CB 38.105 38.105 39.274 -1.169 RESID 36 (N): H 8.719 8.719 8.542 0.177 RESID 37 (N): N 115.657 115.657 119.363 -3.706 RESID 37 (N): CA 54.865 54.865 52.575 2.290 RESID 37 (N): CB 44.312 44.312 41.199 3.113 RESID 37 (N): H 8.432 8.432 8.269 0.163 RESID 38 (T): N 122.444 122.444 116.107 6.337 RESID 38 (T): CA 61.288 61.288 61.350 -0.062 RESID 38 (T): CB 69.142 69.142 70.219 -1.077 RESID 38 (T): H 8.095 8.095 8.302 -0.207 RESID 40 (L): N 120.457 120.457 114.582 5.875 RESID 40 (L): CA 54.327 54.327 54.802 -0.475 RESID 40 (L): CB 41.218 41.218 43.637 -2.419 RESID 40 (L): H 6.902 6.902 8.458 -1.556 RESID 41 (G): N 111.223 111.223 109.883 1.340 RESID 41 (G): C 171.034 171.034 172.347 -1.313 RESID 41 (G): CA 42.843 42.843 45.377 -2.534 RESID 41 (G): H 8.978 8.978 8.598 0.380 RESID 42 (L): N 122.123 122.123 121.556 0.567 RESID 42 (L): C 175.350 175.350 175.508 -0.158 RESID 42 (L): CA 52.155 52.155 53.791 -1.636 RESID 42 (L): CB 45.377 45.377 44.415 0.962 RESID 42 (L): H 8.679 8.679 8.227 0.452 RESID 43 (T): N 109.917 109.917 111.440 -1.523 RESID 43 (T): C 173.516 173.516 173.711 -0.195 RESID 43 (T): CA 58.057 58.057 60.717 -2.659 RESID 43 (T): CB 70.029 70.029 71.494 -1.465 RESID 43 (T): H 8.792 8.792 8.718 0.074 RESID 44 (F): N 118.699 118.699 123.454 -4.755 RESID 44 (F): C 173.917 173.917 175.237 -1.320 RESID 44 (F): CA 55.480 55.480 57.381 -1.901 RESID 44 (F): CB 40.765 40.765 43.034 -2.269 RESID 44 (F): H 8.566 8.566 9.045 -0.479 RESID 45 (T): N 118.229 118.229 117.687 0.542 RESID 45 (T): C 170.886 170.886 173.059 -2.173 RESID 45 (T): CA 60.097 60.097 62.410 -2.313 RESID 45 (T): CB 68.433 68.433 70.762 -2.329 RESID 45 (T): H 7.903 7.903 9.158 -1.255 RESID 46 (Y): N 124.450 124.450 127.808 -3.358 RESID 46 (Y): C 174.254 174.254 173.756 0.498 RESID 46 (Y): CA 54.150 54.150 57.593 -3.443 RESID 46 (Y): CB 42.273 42.273 43.081 -0.808 RESID 46 (Y): H 8.941 8.941 9.427 -0.486 RESID 47 (M): N 123.598 123.598 126.409 -2.811 RESID 47 (M): C 175.082 175.082 174.227 0.855 RESID 47 (M): CA 50.425 50.425 54.181 -3.756 RESID 47 (M): CB 26.222 26.222 34.590 -8.368 RESID 47 (M): H 7.798 7.798 9.245 -1.447 RESID 48 (A): N 129.975 129.975 127.425 2.550 RESID 48 (A): C 178.568 178.568 177.005 1.563 RESID 48 (A): CA 53.305 53.305 53.582 -0.277 RESID 48 (A): CB 17.712 17.712 19.079 -1.367 RESID 48 (A): H 8.717 8.717 8.658 0.059 RESID 49 (T): N 106.011 106.011 114.163 -8.152 RESID 49 (T): C 171.950 171.950 173.676 -1.726 RESID 49 (T): CA 57.786 57.786 63.339 -5.553 RESID 49 (T): CB 70.535 70.535 67.837 2.698 RESID 49 (T): H 8.072 8.072 8.595 -0.523 RESID 50 (D): N 114.062 114.062 119.895 -5.833 RESID 50 (D): C 175.318 175.318 174.994 0.324 RESID 50 (D): CA 54.776 54.776 54.266 0.510 RESID 50 (D): CB 39.790 39.790 39.873 -0.083 RESID 50 (D): H 8.390 8.390 7.677 0.713 RESID 51 (N): N 111.850 111.850 116.787 -4.937 RESID 51 (N): C 171.684 171.684 174.023 -2.339 RESID 51 (N): CA 54.416 54.416 54.549 -0.133 RESID 51 (N): CB 40.233 40.233 37.775 2.458 RESID 51 (N): H 7.887 7.887 8.251 -0.364 RESID 52 (I): N 118.929 118.929 109.663 9.266 RESID 52 (I): C 175.495 175.495 174.253 1.242 RESID 52 (I): CA 59.648 59.648 59.202 0.446 RESID 52 (I): CB 37.484 37.484 41.247 -3.763 RESID 52 (I): H 7.707 7.707 7.252 0.455 RESID 53 (G): N 114.998 114.998 108.677 6.321 RESID 53 (G): C 171.536 171.536 172.305 -0.769 RESID 53 (G): CA 42.932 42.932 43.822 -0.890 RESID 53 (G): H 8.678 8.678 8.335 0.343 RESID 54 (V): N 118.327 118.327 123.539 -5.212 RESID 54 (V): C 173.309 173.309 173.948 -0.639 RESID 54 (V): CA 59.648 59.648 60.000 -0.352 RESID 54 (V): CB 32.873 32.873 34.448 -1.575 RESID 54 (V): H 8.734 8.734 9.108 -0.374 RESID 55 (E): N 126.907 126.907 128.724 -1.817 RESID 55 (E): C 173.575 173.575 174.564 -0.989 RESID 55 (E): CA 53.269 53.269 54.766 -1.497 RESID 55 (E): CB 34.727 34.727 34.011 0.716 RESID 55 (E): H 9.084 9.084 9.022 0.062 RESID 56 (L): N 126.739 126.739 124.389 2.350 RESID 56 (L): C 174.786 174.786 175.160 -0.374 RESID 56 (L): CA 51.933 51.933 53.697 -1.764 RESID 56 (L): CB 45.022 45.022 44.958 0.064 RESID 56 (L): H 9.168 9.168 8.495 0.673 RESID 57 (L): N 127.189 127.189 128.508 -1.319 RESID 57 (L): C 174.579 174.579 175.132 -0.553 RESID 57 (L): CA 53.091 53.091 54.172 -1.081 RESID 57 (L): CB 43.160 43.160 44.384 -1.224 RESID 57 (L): H 9.174 9.174 8.402 0.772 RESID 58 (A): N 125.061 125.061 126.444 -1.383 RESID 58 (A): C 172.925 172.925 175.282 -2.357 RESID 58 (A): CA 48.924 48.924 51.426 -2.502 RESID 58 (A): CB 21.079 21.079 22.538 -1.458 RESID 58 (A): H 9.435 9.435 8.683 0.752 RESID 59 (A): N 116.911 116.911 124.141 -7.230 RESID 59 (A): C 176.248 176.248 175.940 0.308 RESID 59 (A): CA 50.071 50.071 51.681 -1.610 RESID 59 (A): CB 19.659 19.659 20.630 -0.971 RESID 59 (A): H 6.833 6.833 8.044 -1.211 RESID 60 (T): N 105.771 105.771 112.555 -6.784 RESID 60 (T): C 170.975 170.975 174.540 -3.565 RESID 60 (T): CA 59.515 59.515 60.616 -1.101 RESID 60 (T): CB 63.487 63.487 68.418 -4.931 RESID 60 (T): H 7.718 7.718 8.370 -0.652 RESID 62 (F): N 122.473 122.473 117.041 5.432 RESID 62 (F): C 174.934 174.934 174.549 0.385 RESID 62 (F): CA 56.721 56.721 55.962 0.759 RESID 62 (F): CB 39.613 39.613 40.201 -0.588 RESID 62 (F): H 8.251 8.251 7.446 0.805 RESID 63 (R): N 118.016 118.016 119.374 -1.358 RESID 63 (R): C 174.423 174.423 174.760 -0.337 RESID 63 (R): CA 52.648 52.648 53.262 -0.614 RESID 63 (R): CB 31.898 31.898 33.259 -1.361 RESID 63 (R): H 7.378 7.378 8.376 -0.998 RESID 64 (H): N 120.040 120.040 117.927 2.113 RESID 64 (H): CA 52.953 52.953 56.226 -3.273 RESID 64 (H): H 8.588 8.588 8.096 0.492 RESID 66 (I): N 122.668 122.668 115.433 7.235 RESID 66 (I): C 175.141 175.141 175.411 -0.270 RESID 66 (I): CA 57.963 57.963 59.973 -2.010 RESID 66 (I): CB 38.637 38.637 40.661 -2.024 RESID 66 (I): H 8.726 8.726 8.407 0.319 RESID 67 (G): N 114.948 114.948 108.134 6.814 RESID 67 (G): C 172.570 172.570 173.420 -0.850 RESID 67 (G): CA 44.129 44.129 45.149 -1.020 RESID 67 (G): H 8.780 8.780 7.819 0.961 RESID 68 (T): N 106.079 106.079 113.204 -7.125 RESID 68 (T): C 175.574 175.574 175.383 0.191 RESID 68 (T): CA 58.672 58.672 61.206 -2.534 RESID 68 (T): CB 71.270 71.270 70.055 1.215 RESID 68 (T): H 7.431 7.431 8.376 -0.945 RESID 69 (R): N 122.303 122.303 122.449 -0.146 RESID 69 (R): C 178.298 178.298 177.138 1.160 RESID 69 (R): CA 58.229 58.229 57.903 0.326 RESID 69 (R): CB 28.173 28.173 29.812 -1.639 RESID 69 (R): H 8.783 8.783 8.564 0.219 RESID 70 (A): N 117.681 117.681 120.996 -3.315 RESID 70 (A): C 179.281 179.281 178.775 0.506 RESID 70 (A): CA 53.269 53.269 54.583 -1.314 RESID 70 (A): CB 17.975 17.975 18.881 -0.906 RESID 70 (A): H 8.262 8.262 7.527 0.735 RESID 71 (T): N 105.486 105.486 108.529 -3.043 RESID 71 (T): C 176.136 176.136 176.058 0.078 RESID 71 (T): CA 60.895 60.895 62.127 -1.232 RESID 71 (T): CB 70.383 70.383 71.482 -1.099 RESID 71 (T): H 7.473 7.473 7.550 -0.077 RESID 72 (G): N 111.099 111.099 113.037 -1.938 RESID 72 (G): C 175.052 175.052 172.404 2.648 RESID 72 (G): CA 44.046 44.046 45.119 -1.073 RESID 72 (G): H 8.194 8.194 8.438 -0.244 RESID 73 (D): N 121.919 121.919 115.638 6.281 RESID 73 (D): C 177.889 177.889 174.403 3.486 RESID 73 (D): CA 55.042 55.042 53.638 1.405 RESID 73 (D): CB 39.524 39.524 42.394 -2.870 RESID 73 (D): H 8.668 8.668 7.450 1.218 RESID 74 (I): N 117.113 117.113 120.932 -3.819 RESID 74 (I): C 175.013 175.013 174.329 0.684 RESID 74 (I): CA 59.914 59.914 60.589 -0.675 RESID 74 (I): CB 41.297 41.297 40.818 0.479 RESID 74 (I): H 9.327 9.327 8.502 0.825 RESID 75 (A): N 121.329 121.329 123.331 -2.002 RESID 75 (A): CA 50.425 50.425 50.948 -0.523 RESID 75 (A): CB 21.523 21.523 20.752 0.771 RESID 75 (A): H 8.086 8.086 7.230 0.856 RESID 76 (T): N 116.168 116.168 119.673 -3.505 RESID 76 (T): C 173.043 173.043 173.102 -0.059 RESID 76 (T): CA 60.540 60.540 61.840 -1.300 RESID 76 (T): CB 69.674 69.674 69.069 0.605 RESID 76 (T): H 8.539 8.539 8.357 0.182 RESID 77 (V): N 117.996 117.996 126.959 -8.963 RESID 77 (V): C 174.964 174.964 174.102 0.862 RESID 77 (V): CA 57.348 57.348 59.314 -1.966 RESID 77 (V): CB 34.026 34.026 34.198 -0.172 RESID 77 (V): H 8.578 8.578 8.430 0.148 RESID 78 (H): N 116.541 116.541 127.340 -10.799 RESID 78 (H): C 173.634 173.634 174.362 -0.728 RESID 78 (H): CA 52.825 52.825 54.830 -2.005 RESID 78 (H): CB 29.947 29.947 31.907 -1.960 RESID 78 (H): H 7.822 7.822 8.377 -0.555 RESID 79 (H): N 113.176 113.176 120.417 -7.241 RESID 79 (H): C 173.841 173.841 173.393 0.448 RESID 79 (H): CA 54.416 54.416 53.758 0.658 RESID 79 (H): CB 34.026 34.026 31.767 2.259 RESID 79 (H): H 7.912 7.912 8.087 -0.175 RESID 80 (L): N 118.153 118.153 121.659 -3.506 RESID 80 (L): C 177.821 177.821 175.949 1.872 RESID 80 (L): CA 50.159 50.159 52.167 -2.008 RESID 80 (L): CB 46.263 46.263 43.814 2.449 RESID 80 (L): H 8.205 8.205 8.709 -0.504 RESID 83 (T): N 115.326 115.326 119.745 -4.419 RESID 83 (T): C 171.362 171.362 173.284 -1.922 RESID 83 (T): CA 60.540 60.540 61.645 -1.105 RESID 83 (T): CB 72.068 72.068 72.017 0.051 RESID 83 (T): H 7.688 7.688 8.684 -0.996 RESID 84 (L): N 129.848 129.848 127.320 2.528 RESID 84 (L): C 174.373 174.373 174.841 -0.468 RESID 84 (L): CA 52.421 52.421 54.130 -1.709 RESID 84 (L): CB 44.756 44.756 44.959 -0.203 RESID 84 (L): H 9.013 9.013 8.361 0.652 RESID 85 (M): N 121.374 121.374 122.349 -0.975 RESID 85 (M): C 175.407 175.407 174.315 1.092 RESID 85 (M): CA 52.421 52.421 53.802 -1.381 RESID 85 (M): CB 34.558 34.558 36.812 -2.254 RESID 85 (M): H 9.823 9.823 9.239 0.584 RESID 86 (A): N 123.689 123.689 123.523 0.166 RESID 86 (A): C 176.205 176.205 176.315 -0.110 RESID 86 (A): CA 49.805 49.805 50.904 -1.099 RESID 86 (A): CB 18.951 18.951 21.321 -2.370 RESID 86 (A): H 9.080 9.080 8.472 0.608 RESID 87 (Q): N 116.548 116.548 122.563 -6.015 RESID 87 (Q): C 175.495 175.495 173.832 1.663 RESID 87 (Q): CA 53.358 53.358 54.178 -0.820 RESID 87 (Q): CB 34.292 34.292 32.360 1.932 RESID 87 (Q): H 9.061 9.061 9.002 0.059 RESID 88 (W): N 119.609 119.609 123.006 -3.397 RESID 88 (W): C 174.727 174.727 173.299 1.428 RESID 88 (W): CA 54.954 54.954 56.508 -1.554 RESID 88 (W): CB 30.479 30.479 31.722 -1.243 RESID 88 (W): H 8.893 8.893 8.730 0.163 RESID 89 (Y): N 124.849 124.849 121.388 3.461 RESID 89 (Y): C 176.382 176.382 173.197 3.185 RESID 89 (Y): CA 55.042 55.042 55.439 -0.397 RESID 89 (Y): H 8.815 8.815 7.604 1.211 RESID 90 (F): N 122.137 122.137 118.606 3.531 RESID 90 (F): C 176.304 176.304 174.176 2.128 RESID 90 (F): CA 57.821 57.821 57.049 0.772 RESID 90 (F): CB 38.460 38.460 41.927 -3.467 RESID 90 (F): H 9.171 9.171 8.374 0.797 RESID 91 (G): N 108.961 108.961 108.303 0.658 RESID 91 (G): C 172.748 172.748 172.686 0.062 RESID 91 (G): CA 44.331 44.331 45.133 -0.802 RESID 91 (G): H 9.342 9.342 7.496 1.846 RESID 92 (D): N 119.869 119.869 120.331 -0.462 RESID 92 (D): C 175.968 175.968 176.237 -0.269 RESID 92 (D): CA 51.622 51.622 55.687 -4.065 RESID 92 (D): CB 41.563 41.563 42.080 -0.517 RESID 92 (D): H 8.612 8.612 8.205 0.407 RESID 93 (A): N 117.665 117.665 120.033 -2.368 RESID 93 (A): C 178.748 178.748 175.608 3.140 RESID 93 (A): CA 53.180 53.180 52.403 0.777 RESID 93 (A): CB 16.911 16.911 20.070 -3.159 RESID 93 (A): H 8.673 8.673 8.001 0.672 RESID 94 (S): N 115.062 115.062 113.284 1.778 RESID 94 (S): C 175.348 175.348 173.807 1.541 RESID 94 (S): CA 58.185 58.185 58.461 -0.276 RESID 94 (S): CB 62.757 62.757 64.489 -1.732 RESID 94 (S): H 8.902 8.902 7.764 1.138 RESID 95 (S): N 120.754 120.754 120.437 0.317 RESID 95 (S): CA 58.451 58.451 58.958 -0.507 RESID 95 (S): CB 62.580 62.580 63.957 -1.377 RESID 95 (S): H 7.922 7.922 8.264 -0.342 RESID 96 (K): N 120.924 120.924 117.086 3.838 RESID 96 (K): CA 54.599 54.599 56.674 -2.075 RESID 96 (K): CB 31.366 31.366 33.898 -2.532 RESID 96 (K): H 8.555 8.555 8.060 0.495 RESID 97 (F): N 117.773 117.773 118.683 -0.910 RESID 97 (F): CA 54.688 54.688 56.853 -2.165 RESID 97 (F): CB 40.322 40.322 41.133 -0.811 RESID 97 (F): H 7.596 7.596 7.703 -0.107 RESID 98 (R): N 120.982 120.982 122.566 -1.584 RESID 98 (R): C 173.047 173.047 173.975 -0.928 RESID 98 (R): CA 52.471 52.471 52.576 -0.105 RESID 98 (R): CB 31.632 31.632 30.179 1.453 RESID 98 (R): H 8.823 8.823 8.498 0.325 RESID 100 (Y): N 117.775 117.775 119.596 -1.821 RESID 100 (Y): C 173.047 173.047 174.321 -1.274 RESID 100 (Y): CA 54.954 54.954 58.030 -3.076 RESID 100 (Y): CB 39.524 39.524 42.163 -2.639 RESID 100 (Y): H 8.885 8.885 8.783 0.102 RESID 101 (V): N 111.744 111.744 114.857 -3.113 RESID 101 (V): C 173.457 173.457 174.620 -1.163 RESID 101 (V): CA 57.105 57.105 59.669 -2.564 RESID 101 (V): CB 34.381 34.381 34.855 -0.474 RESID 101 (V): H 8.365 8.365 8.377 -0.012 RESID 102 (G): N 108.300 108.300 107.255 1.045 RESID 102 (G): C 171.241 171.241 171.546 -0.305 RESID 102 (G): CA 44.972 44.972 45.651 -0.679 RESID 102 (G): H 8.271 8.271 8.626 -0.355 RESID 103 (A): N 120.836 120.836 122.334 -1.498 RESID 103 (A): C 175.614 175.614 175.185 0.429 RESID 103 (A): CA 49.833 49.833 50.778 -0.945 RESID 103 (A): CB 21.718 21.718 22.748 -1.030 RESID 103 (A): H 9.048 9.048 8.133 0.916 RESID 104 (G): N 107.477 107.477 106.235 1.242 RESID 104 (G): C 171.832 171.832 172.863 -1.031 RESID 104 (G): CA 46.479 46.479 44.338 2.141 RESID 104 (G): H 8.661 8.661 8.253 0.408 RESID 105 (I): N 118.575 118.575 119.014 -0.439 RESID 105 (I): C 172.275 172.275 173.900 -1.625 RESID 105 (I): CA 57.348 57.348 60.892 -3.543 RESID 105 (I): CB 41.652 41.652 41.983 -0.331 RESID 105 (I): H 9.020 9.020 8.433 0.587 RESID 106 (N): N 123.879 123.879 125.797 -1.918 RESID 106 (N): C 171.418 171.418 174.104 -2.686 RESID 106 (N): CA 51.584 51.584 51.710 -0.126 RESID 106 (N): CB 40.854 40.854 40.093 0.761 RESID 106 (N): H 9.659 9.659 8.814 0.845 RESID 107 (Y): N 125.744 125.744 127.396 -1.652 RESID 107 (Y): C 173.073 173.073 175.561 -2.488 RESID 107 (Y): CA 54.504 54.504 57.405 -2.901 RESID 107 (Y): CB 40.854 40.854 39.241 1.613 RESID 107 (Y): H 8.273 8.273 8.814 -0.541 RESID 108 (T): N 119.337 119.337 121.822 -2.485 RESID 108 (T): C 172.457 172.457 173.282 -0.825 RESID 108 (T): CA 60.452 60.452 61.645 -1.193 RESID 108 (T): CB 69.319 69.319 71.160 -1.841 RESID 108 (T): H 8.446 8.446 8.956 -0.510 RESID 109 (T): N 118.655 118.655 120.853 -2.198 RESID 109 (T): C 171.625 171.625 174.561 -2.936 RESID 109 (T): CA 56.810 56.810 59.489 -2.679 RESID 109 (T): H 7.548 7.548 8.731 -1.183 RESID 112 (D): N 116.796 116.796 119.056 -2.260 RESID 112 (D): C 175.490 175.490 174.090 1.400 RESID 112 (D): CA 53.884 53.884 54.789 -0.905 RESID 112 (D): CB 37.662 37.662 43.669 -6.007 RESID 112 (D): H 8.995 8.995 8.483 0.512 RESID 113 (N): N 117.801 117.801 122.775 -4.974 RESID 113 (N): C 175.702 175.702 175.228 0.474 RESID 113 (N): CA 50.736 50.736 52.456 -1.720 RESID 113 (N): CB 39.348 39.348 40.969 -1.621 RESID 113 (N): H 8.410 8.410 8.223 0.187 RESID 114 (G): N 107.744 107.744 113.151 -5.407 RESID 114 (G): C 171.979 171.979 174.093 -2.114 RESID 114 (G): CA 44.794 44.794 45.117 -0.323 RESID 114 (G): H 8.557 8.557 7.913 0.644 RESID 115 (F): N 119.554 119.554 118.712 0.842 RESID 115 (F): C 176.192 176.192 173.986 2.206 RESID 115 (F): CA 57.490 57.490 59.105 -1.615 RESID 115 (F): CB 39.081 39.081 39.220 -0.139 RESID 115 (F): H 8.607 8.607 8.390 0.217 RESID 116 (N): N 120.356 120.356 123.714 -3.358 RESID 116 (N): C 175.407 175.407 174.940 0.467 RESID 116 (N): CA 50.071 50.071 52.637 -2.566 RESID 116 (N): CB 37.041 37.041 39.864 -2.823 RESID 116 (N): H 8.240 8.240 8.017 0.223 RESID 117 (D): N 117.610 117.610 120.273 -2.663 RESID 117 (D): C 178.298 178.298 178.136 0.162 RESID 117 (D): CA 57.348 57.348 58.141 -0.793 RESID 117 (D): CB 38.548 38.548 40.511 -1.963 RESID 117 (D): H 8.460 8.460 8.589 -0.129 RESID 118 (H): N 118.493 118.493 117.722 0.771 RESID 118 (H): C 177.821 177.821 177.557 0.264 RESID 118 (H): CA 56.766 56.766 57.212 -0.446 RESID 118 (H): CB 26.727 26.727 30.070 -3.343 RESID 118 (H): H 8.185 8.185 8.213 -0.028 RESID 119 (G): N 107.937 107.937 108.065 -0.128 RESID 119 (G): C 175.082 175.082 176.050 -0.968 RESID 119 (G): CA 46.612 46.612 46.836 -0.224 RESID 119 (G): H 8.788 8.788 8.536 0.252 RESID 120 (K): N 122.898 122.898 122.432 0.466 RESID 120 (K): C 181.612 181.612 179.516 2.096 RESID 120 (K): CA 58.717 58.717 58.760 -0.043 RESID 120 (K): CB 30.656 30.656 31.853 -1.197 RESID 120 (K): H 8.890 8.890 8.254 0.636 RESID 121 (E): N 120.995 120.995 119.289 1.706 RESID 121 (E): C 177.327 177.327 176.958 0.369 RESID 121 (E): CA 57.653 57.653 58.006 -0.353 RESID 121 (E): CB 27.730 27.730 29.233 -1.503 RESID 121 (E): H 8.234 8.234 7.817 0.417 RESID 122 (A): N 119.811 119.811 119.950 -0.139 RESID 122 (A): C 176.500 176.500 177.650 -1.150 RESID 122 (A): CA 51.042 51.042 51.964 -0.922 RESID 122 (A): CB 16.710 16.710 19.503 -2.793 RESID 122 (A): H 7.259 7.259 7.396 -0.137 RESID 123 (G): N 103.863 103.863 106.050 -2.187 RESID 123 (G): C 175.082 175.082 173.284 1.798 RESID 123 (G): CA 44.264 44.264 44.871 -0.607 RESID 123 (G): H 7.745 7.745 7.823 -0.078 RESID 124 (L): N 123.722 123.722 120.581 3.141 RESID 124 (L): C 176.293 176.293 176.342 -0.049 RESID 124 (L): CA 53.269 53.269 54.924 -1.655 RESID 124 (L): CB 38.016 38.016 43.265 -5.249 RESID 124 (L): H 7.461 7.461 7.890 -0.429 RESID 125 (S): N 114.112 114.112 120.771 -6.659 RESID 125 (S): C 173.250 173.250 174.353 -1.103 RESID 125 (S): CA 57.259 57.259 58.491 -1.232 RESID 125 (S): CB 65.684 65.684 64.563 1.121 RESID 125 (S): H 8.809 8.809 9.048 -0.239 RESID 126 (D): N 117.817 117.817 120.706 -2.889 RESID 126 (D): C 174.107 174.107 175.227 -1.120 RESID 126 (D): CA 54.593 54.593 53.254 1.339 RESID 126 (D): CB 38.726 38.726 38.680 0.046 RESID 126 (D): H 9.035 9.035 8.518 0.517 RESID 127 (L): N 120.160 120.160 125.165 -5.005 RESID 127 (L): C 176.726 176.726 176.037 0.689 RESID 127 (L): CA 54.371 54.371 56.671 -2.300 RESID 127 (L): CB 40.322 40.322 41.892 -1.570 RESID 127 (L): H 8.109 8.109 8.038 0.071 RESID 128 (S): N 120.909 120.909 115.322 5.587 RESID 128 (S): C 172.038 172.038 172.776 -0.738 RESID 128 (S): CA 57.120 57.120 57.517 -0.398 RESID 128 (S): CB 64.353 64.353 65.216 -0.864 RESID 128 (S): H 9.499 9.499 8.470 1.029 RESID 129 (L): N 122.260 122.260 122.396 -0.136 RESID 129 (L): C 176.411 176.411 177.889 -1.478 RESID 129 (L): CA 53.839 53.839 54.532 -0.693 RESID 129 (L): CB 42.539 42.539 44.337 -1.798 RESID 129 (L): H 8.182 8.182 8.589 -0.407 RESID 130 (K): N 122.490 122.490 122.654 -0.164 RESID 130 (K): C 176.754 176.754 175.512 1.242 RESID 130 (K): CA 55.042 55.042 54.493 0.549 RESID 130 (K): CB 32.518 32.518 31.253 1.265 RESID 130 (K): H 7.536 7.536 8.452 -0.916 RESID 131 (D): N 123.217 123.217 119.243 3.974 RESID 131 (D): C 175.998 175.998 174.285 1.713 RESID 131 (D): CA 54.460 54.460 55.558 -1.098 RESID 131 (D): CB 40.233 40.233 41.786 -1.553 RESID 131 (D): H 8.782 8.782 7.962 0.820 RESID 132 (S): N 115.445 115.445 115.783 -0.338 RESID 132 (S): C 171.920 171.920 173.089 -1.169 RESID 132 (S): CA 55.790 55.790 57.535 -1.745 RESID 132 (S): CB 64.087 64.087 65.553 -1.466 RESID 132 (S): H 9.016 9.016 8.585 0.431 RESID 133 (W): N 124.389 124.389 122.811 1.578 RESID 133 (W): C 178.243 178.243 174.533 3.710 RESID 133 (W): CA 55.309 55.309 54.891 0.418 RESID 133 (W): CB 31.401 31.401 31.427 -0.026 RESID 133 (W): H 7.896 7.896 8.373 -0.477 RESID 134 (G): N 107.658 107.658 108.546 -0.888 RESID 134 (G): C 171.123 171.123 172.753 -1.630 RESID 134 (G): CA 44.750 44.750 44.104 0.646 RESID 134 (G): H 8.896 8.896 8.728 0.168 RESID 135 (A): N 122.244 122.244 119.474 2.770 RESID 135 (A): C 174.875 174.875 174.613 0.262 RESID 135 (A): CA 51.141 51.141 52.084 -0.944 RESID 135 (A): CB 19.306 19.306 21.722 -2.416 RESID 135 (A): H 8.946 8.946 8.200 0.746 RESID 136 (A): N 118.579 118.579 121.628 -3.049 RESID 136 (A): C 175.434 175.434 176.176 -0.742 RESID 136 (A): CA 49.494 49.494 50.155 -0.661 RESID 136 (A): CB 23.207 23.207 21.065 2.142 RESID 136 (A): H 8.111 8.111 8.465 -0.354 RESID 137 (G): N 105.005 105.005 109.312 -4.307 RESID 137 (G): C 171.300 171.300 172.926 -1.626 RESID 137 (G): CA 43.182 43.182 45.684 -2.502 RESID 137 (G): H 8.933 8.933 8.056 0.877 RESID 138 (Q): N 115.695 115.695 122.128 -6.433 RESID 138 (Q): CA 53.263 53.263 55.085 -1.822 RESID 138 (Q): H 8.559 8.559 8.683 -0.124 RESID 140 (G): N 110.307 110.307 115.126 -4.819 RESID 140 (G): C 171.329 171.329 172.410 -1.081 RESID 140 (G): CA 44.617 44.617 43.393 1.224 RESID 140 (G): H 7.936 7.936 8.284 -0.348 RESID 141 (V): N 112.233 112.233 118.285 -6.052 RESID 141 (V): C 171.979 171.979 173.649 -1.670 RESID 141 (V): CA 59.914 59.914 61.774 -1.860 RESID 141 (V): CB 33.937 33.937 34.464 -0.527 RESID 141 (V): H 8.646 8.646 8.465 0.181 RESID 142 (D): N 122.520 122.520 125.595 -3.075 RESID 142 (D): C 175.259 175.259 173.774 1.485 RESID 142 (D): CA 51.711 51.711 53.136 -1.425 RESID 142 (D): CB 43.780 43.780 43.701 0.079 RESID 142 (D): H 7.402 7.402 8.201 -0.799 RESID 143 (Y): N 122.331 122.331 120.049 2.282 RESID 143 (Y): C 173.870 173.870 173.784 0.086 RESID 143 (Y): CA 54.948 54.948 57.803 -2.855 RESID 143 (Y): CB 40.765 40.765 39.594 1.171 RESID 143 (Y): H 9.396 9.396 8.293 1.103 RESID 144 (L): N 130.341 130.341 129.010 1.331 RESID 144 (L): C 174.786 174.786 175.094 -0.308 RESID 144 (L): CA 55.524 55.524 53.887 1.637 RESID 144 (L): CB 40.677 40.677 44.513 -3.836 RESID 144 (L): H 8.313 8.313 8.448 -0.135 RESID 145 (I): N 124.602 124.602 121.498 3.104 RESID 145 (I): C 177.593 177.593 175.185 2.408 RESID 145 (I): CA 60.097 60.097 61.944 -1.847 RESID 145 (I): CB 36.864 36.864 35.971 0.893 RESID 145 (I): H 8.809 8.809 8.688 0.121 RESID 146 (N): N 118.348 118.348 123.968 -5.620 RESID 146 (N): CA 51.318 51.318 53.809 -2.491 RESID 146 (N): CB 36.952 36.952 39.218 -2.266 RESID 146 (N): H 8.362 8.362 8.564 -0.202 RESID 147 (R): N 113.940 113.940 117.007 -3.067 RESID 147 (R): C 176.470 176.470 175.340 1.130 RESID 147 (R): CA 58.584 58.584 57.054 1.530 RESID 147 (R): CB 28.705 28.705 31.858 -3.153 RESID 147 (R): H 8.072 8.072 7.475 0.597 RESID 148 (D): N 112.938 112.938 118.059 -5.121 RESID 148 (D): C 174.373 174.373 174.882 -0.509 RESID 148 (D): CA 54.327 54.327 54.496 -0.169 RESID 148 (D): CB 42.628 42.628 43.653 -1.025 RESID 148 (D): H 7.668 7.668 8.115 -0.447 RESID 149 (W): N 116.148 116.148 116.968 -0.820 RESID 149 (W): C 175.574 175.574 173.099 2.475 RESID 149 (W): CA 55.486 55.486 56.908 -1.422 RESID 149 (W): CB 31.720 31.720 29.960 1.760 RESID 149 (W): H 7.788 7.788 7.699 0.089 RESID 150 (L): N 118.106 118.106 115.942 2.164 RESID 150 (L): C 175.141 175.141 174.278 0.863 RESID 150 (L): CA 52.155 52.155 54.668 -2.513 RESID 150 (L): CB 44.401 44.401 44.371 0.030 RESID 150 (L): H 9.306 9.306 8.886 0.420 RESID 151 (V): N 115.211 115.211 112.587 2.624 RESID 151 (V): C 173.524 173.524 173.796 -0.272 RESID 151 (V): CA 59.299 59.299 60.545 -1.246 RESID 151 (V): CB 33.849 33.849 35.006 -1.157 RESID 151 (V): H 9.293 9.293 8.187 1.106 RESID 152 (N): N 124.526 124.526 120.486 4.040 RESID 152 (N): CA 51.755 51.755 52.175 -0.420 RESID 152 (N): CB 42.628 42.628 42.045 0.583 RESID 152 (N): H 8.893 8.893 8.855 0.038 RESID 153 (M): N 118.533 118.533 123.986 -5.453 RESID 153 (M): C 173.987 173.987 174.326 -0.339 RESID 153 (M): CA 54.017 54.017 55.264 -1.247 RESID 153 (M): CB 36.243 36.243 36.050 0.193 RESID 153 (M): H 8.003 8.003 8.848 -0.845 RESID 154 (S): N 113.225 113.225 118.424 -5.199 RESID 154 (S): C 172.120 172.120 172.760 -0.640 RESID 154 (S): CA 56.550 56.550 57.019 -0.469 RESID 154 (S): CB 64.619 64.619 66.582 -1.963 RESID 154 (S): H 9.191 9.191 8.962 0.229 RESID 155 (V): N 119.543 119.543 113.685 5.858 RESID 155 (V): C 173.973 173.973 174.088 -0.115 RESID 155 (V): CA 59.382 59.382 60.146 -0.764 RESID 155 (V): H 9.190 9.190 8.242 0.948 RESID 156 (W): N 124.596 124.596 119.085 5.511 RESID 156 (W): C 175.237 175.237 175.421 -0.184 RESID 156 (W): CA 53.263 53.263 57.298 -4.035 RESID 156 (W): CB 33.228 33.228 32.786 0.442 RESID 156 (W): H 9.883 9.883 8.121 1.762 RESID 160 (I): N 123.211 123.211 123.036 0.175 RESID 160 (I): C 173.545 173.545 173.125 0.420 RESID 160 (I): CA 60.269 60.269 60.017 0.252 RESID 160 (I): H 7.948 7.948 7.624 0.324 RESID 161 (D): N 128.357 128.357 127.986 0.371 RESID 161 (D): CA 52.421 52.421 52.307 0.114 RESID 161 (D): CB 41.830 41.830 41.686 0.144 RESID 161 (D): H 8.302 8.302 8.324 -0.022 RESID 162 (T): N 117.472 117.472 121.094 -3.622 RESID 162 (T): CA 57.259 57.259 61.614 -4.355 RESID 162 (T): CB 68.167 68.167 72.920 -4.753 RESID 162 (T): H 8.788 8.788 7.967 0.821 RESID 163 (T): N 120.189 120.189 116.064 4.125 RESID 163 (T): CA 60.629 60.629 60.301 0.328 RESID 163 (T): CB 68.278 68.278 70.335 -2.058 RESID 163 (T): H 8.429 8.429 8.581 -0.152 RESID 164 (A): N 127.991 127.991 126.278 1.713 RESID 164 (A): C 174.993 174.993 176.632 -1.639 RESID 164 (A): CA 49.190 49.190 50.338 -1.148 RESID 164 (A): CB 18.951 18.951 20.226 -1.275 RESID 164 (A): H 9.428 9.428 8.902 0.526 RESID 165 (N): N 122.214 122.214 125.935 -3.721 RESID 165 (N): C 173.047 173.047 173.912 -0.865 RESID 165 (N): CA 51.141 51.141 53.893 -2.752 RESID 165 (N): CB 40.056 40.056 39.207 0.849 RESID 165 (N): H 9.216 9.216 8.652 0.564 RESID 166 (Y): N 116.330 116.330 126.402 -10.072 RESID 166 (Y): C 172.260 172.260 173.072 -0.812 RESID 166 (Y): CA 55.397 55.397 57.066 -1.669 RESID 166 (Y): CB 37.662 37.662 40.669 -3.007 RESID 166 (Y): H 7.816 7.816 9.374 -1.558 RESID 167 (K): N 117.734 117.734 127.265 -9.531 RESID 167 (K): C 174.760 174.760 173.633 1.127 RESID 167 (K): CA 53.751 53.751 54.698 -0.947 RESID 167 (K): CB 34.381 34.381 36.023 -1.642 RESID 167 (K): H 9.100 9.100 8.457 0.643 RESID 168 (L): N 121.623 121.623 117.483 4.140 RESID 168 (L): C 177.877 177.877 177.015 0.862 RESID 168 (L): CA 52.509 52.509 53.920 -1.411 RESID 168 (L): CB 42.894 42.894 45.090 -2.196 RESID 168 (L): H 8.372 8.372 8.164 0.208 RESID 169 (G): N 119.264 119.264 107.770 11.494 RESID 169 (G): C 175.602 175.602 175.212 0.390 RESID 169 (G): CA 46.257 46.257 45.359 0.898 RESID 169 (G): H 9.603 9.603 9.284 0.319 RESID 170 (G): N 104.659 104.659 107.224 -2.565 RESID 170 (G): C 172.570 172.570 173.798 -1.228 RESID 170 (G): CA 44.040 44.040 44.890 -0.850 RESID 170 (G): H 8.381 8.381 8.462 -0.081 RESID 171 (A): N 123.570 123.570 122.064 1.506 RESID 171 (A): C 177.569 177.569 176.658 0.911 RESID 171 (A): CA 49.893 49.893 50.956 -1.063 RESID 171 (A): CB 18.330 18.330 20.772 -2.442 RESID 171 (A): H 7.650 7.650 7.467 0.183 RESID 172 (Q): N 124.057 124.057 119.928 4.129 RESID 172 (Q): C 174.869 174.869 174.748 0.121 RESID 172 (Q): CA 56.018 56.018 55.315 0.703 RESID 172 (Q): CB 28.173 28.173 28.694 -0.521 RESID 172 (Q): H 8.840 8.840 8.543 0.297 RESID 173 (Q): N 124.328 124.328 123.777 0.551 RESID 173 (Q): C 174.953 174.953 173.905 1.048 RESID 173 (Q): CA 52.155 52.155 54.790 -2.635 RESID 173 (Q): CB 29.415 29.415 32.322 -2.907 RESID 173 (Q): H 9.023 9.023 8.545 0.478 RESID 174 (H): N 115.629 115.629 119.517 -3.888 RESID 174 (H): C 173.103 173.103 173.670 -0.567 RESID 174 (H): CA 53.446 53.446 53.707 -0.261 RESID 174 (H): CB 29.681 29.681 33.208 -3.527 RESID 174 (H): H 8.227 8.227 8.320 -0.093 RESID 175 (D): N 120.615 120.615 120.632 -0.017 RESID 175 (D): C 175.013 175.013 176.074 -1.061 RESID 175 (D): CA 52.731 52.731 53.497 -0.766 RESID 175 (D): CB 45.111 45.111 43.440 1.671 RESID 175 (D): H 8.964 8.964 8.518 0.446 RESID 176 (S): N 118.175 118.175 120.301 -2.126 RESID 176 (S): C 173.496 173.496 174.673 -1.177 RESID 176 (S): CA 57.697 57.697 57.676 0.021 RESID 176 (S): CB 62.757 62.757 63.538 -0.781 RESID 176 (S): H 9.137 9.137 8.769 0.368 RESID 177 (V): N 123.737 123.737 126.725 -2.988 RESID 177 (V): C 173.398 173.398 175.005 -1.607 RESID 177 (V): CA 60.277 60.277 62.358 -2.081 RESID 177 (V): CB 32.518 32.518 30.324 2.194 RESID 177 (V): H 8.492 8.492 8.729 -0.237 RESID 178 (R): N 127.628 127.628 129.249 -1.621 RESID 178 (R): C 175.097 175.097 174.530 0.567 RESID 178 (R): CA 54.017 54.017 54.666 -0.649 RESID 178 (R): CB 29.149 29.149 32.018 -2.869 RESID 178 (R): H 8.513 8.513 7.894 0.619 RESID 182 (W): N 115.616 115.616 119.618 -4.002 RESID 182 (W): C 176.613 176.613 175.346 1.267 RESID 182 (W): CA 55.228 55.228 58.185 -2.957 RESID 182 (W): CB 31.809 31.809 29.487 2.322 RESID 182 (W): H 7.491 7.491 8.710 -1.219 RESID 183 (V): N 121.618 121.618 122.488 -0.870 RESID 183 (V): CA 58.628 58.628 60.729 -2.101 RESID 183 (V): CB 32.696 32.696 34.678 -1.982 RESID 183 (V): H 9.372 9.372 8.620 0.752 RESID 185 (M): N 129.032 129.032 127.961 1.071 RESID 185 (M): C 172.186 172.186 173.889 -1.703 RESID 185 (M): CA 53.091 53.091 54.818 -1.727 RESID 185 (M): CB 33.405 33.405 33.928 -0.523 RESID 185 (M): H 9.615 9.615 8.436 1.179 RESID 186 (F): N 124.085 124.085 122.153 1.932 RESID 186 (F): C 174.816 174.816 172.994 1.822 RESID 186 (F): CA 55.131 55.131 55.553 -0.423 RESID 186 (F): CB 40.588 40.588 41.930 -1.342 RESID 186 (F): H 7.976 7.976 8.230 -0.254 RESID 187 (S): N 116.369 116.369 114.238 2.131 RESID 187 (S): C 171.305 171.305 172.385 -1.080 RESID 187 (S): CA 57.348 57.348 57.680 -0.332 RESID 187 (S): CB 66.127 66.127 65.796 0.331 RESID 187 (S): H 9.355 9.355 8.931 0.424 RESID 188 (A): N 119.248 119.248 122.903 -3.655 RESID 188 (A): C 175.996 175.996 177.000 -1.004 RESID 188 (A): CA 49.085 49.085 50.337 -1.252 RESID 188 (A): CB 21.079 21.079 20.553 0.526 RESID 188 (A): H 8.300 8.300 8.436 -0.136 RESID 189 (G): N 104.914 104.914 106.275 -1.361 RESID 189 (G): C 170.650 170.650 172.309 -1.659 RESID 189 (G): CA 44.046 44.046 45.456 -1.410 RESID 189 (G): H 9.235 9.235 8.503 0.732 RESID 190 (Y): N 121.149 121.149 125.158 -4.009 RESID 190 (Y): C 173.608 173.608 175.462 -1.854 RESID 190 (Y): CA 55.131 55.131 55.727 -0.596 RESID 190 (Y): CB 42.362 42.362 42.553 -0.191 RESID 190 (Y): H 8.865 8.865 8.452 0.413 RESID 191 (R): N 125.697 125.697 125.395 0.302 RESID 191 (R): CA 53.529 53.529 57.419 -3.890 RESID 191 (R): CB 29.947 29.947 29.601 0.346 RESID 191 (R): H 7.469 7.469 8.392 -0.923 N HA C CA CB H RESID 3 (E): -9.718 ----- -1.490 -2.301 -1.296 -1.665 RESID 4 (A): -2.262 ----- 0.296 -1.720 -1.478 0.433 RESID 5 (G): 7.502 ----- 0.217 -0.626 ----- 1.612 RESID 6 (E): 1.234 ----- -0.559 1.174 -0.902 0.753 RESID 7 (F): 1.940 ----- -0.155 -0.291 2.296 0.658 RESID 8 (F): -0.391 ----- -2.100 -1.923 -3.897 -0.546 RESID 9 (M): 4.605 ----- -0.251 -2.946 0.704 -0.392 RESID 10 (R): -3.598 ----- 1.662 -1.861 -3.402 -0.603 RESID 11 (A): -1.240 ----- -0.988 -1.539 1.252 0.932 RESID 12 (G): -1.572 ----- -0.439 0.681 ----- 0.325 RESID 13 (S): -1.757 ----- 0.706 -1.147 -0.794 0.310 RESID 14 (A): -2.943 ----- ----- -1.446 -1.333 1.061 RESID 15 (T): 0.160 ----- 1.394 -1.511 0.090 0.747 RESID 16 (V): -0.506 ----- 0.087 1.113 -3.837 0.869 RESID 17 (R): 0.162 ----- -1.463 -1.790 0.555 0.823 RESID 19 (T): -0.074 ----- ----- -0.898 -1.581 -0.225 RESID 20 (E): 3.712 ----- 2.118 -2.552 -1.130 -0.091 RESID 21 (G): 1.564 ----- 0.996 -0.382 ----- 0.036 RESID 22 (A): -0.792 ----- 1.932 0.513 -1.026 -0.282 RESID 23 (G): -0.840 ----- -0.556 -0.749 ----- 0.266 RESID 24 (G): -0.384 ----- 0.445 -1.336 ----- 0.175 RESID 25 (T): 1.046 ----- 0.702 -1.567 -1.538 -0.301 RESID 26 (L): 1.519 ----- 2.099 -0.766 -3.074 0.209 RESID 27 (G): -3.202 ----- 1.016 0.550 ----- 0.125 RESID 28 (S): 0.545 ----- ----- -2.061 -0.605 0.113 RESID 29 (L): 3.110 ----- -0.453 -1.077 -2.196 0.469 RESID 30 (G): 3.254 ----- 0.484 -0.287 ----- -0.446 RESID 31 (G): 1.278 ----- 1.570 -0.915 ----- 0.343 RESID 32 (F): 0.784 ----- 0.147 -0.992 -3.713 -0.228 RESID 33 (S): 0.181 ----- -0.987 -1.957 -0.276 0.763 RESID 34 (V): 7.099 ----- ----- -2.397 0.508 0.208 RESID 35 (T): -3.675 ----- ----- -1.630 0.550 0.141 RESID 36 (N): -5.865 ----- ----- -1.983 -1.169 0.177 RESID 37 (N): -3.706 ----- ----- 2.290 3.113 0.163 RESID 38 (T): 6.337 ----- ----- -0.062 -1.077 -0.207 RESID 40 (L): 5.875 ----- ----- -0.475 -2.419 -1.556 RESID 41 (G): 1.340 ----- -1.313 -2.534 ----- 0.380 RESID 42 (L): 0.567 ----- -0.158 -1.636 0.962 0.452 RESID 43 (T): -1.523 ----- -0.195 -2.659 -1.465 0.074 RESID 44 (F): -4.755 ----- -1.320 -1.901 -2.269 -0.479 RESID 45 (T): 0.542 ----- -2.173 -2.313 -2.329 -1.255 RESID 46 (Y): -3.358 ----- 0.498 -3.443 -0.808 -0.486 RESID 47 (M): -2.811 ----- 0.855 -3.756 -8.368 -1.447 RESID 48 (A): 2.550 ----- 1.563 -0.277 -1.367 0.059 RESID 49 (T): -8.152 ----- -1.726 -5.553 2.698 -0.523 RESID 50 (D): -5.833 ----- 0.324 0.510 -0.083 0.713 RESID 51 (N): -4.937 ----- -2.339 -0.133 2.458 -0.364 RESID 52 (I): 9.266 ----- 1.242 0.446 -3.763 0.455 RESID 53 (G): 6.321 ----- -0.769 -0.890 ----- 0.343 RESID 54 (V): -5.212 ----- -0.639 -0.352 -1.575 -0.374 RESID 55 (E): -1.817 ----- -0.989 -1.497 0.716 0.062 RESID 56 (L): 2.350 ----- -0.374 -1.764 0.064 0.673 RESID 57 (L): -1.319 ----- -0.553 -1.081 -1.224 0.772 RESID 58 (A): -1.383 ----- -2.357 -2.502 -1.458 0.752 RESID 59 (A): -7.230 ----- 0.308 -1.610 -0.971 -1.211 RESID 60 (T): -6.784 ----- -3.565 -1.101 -4.931 -0.652 RESID 62 (F): 5.432 ----- 0.385 0.759 -0.588 0.805 RESID 63 (R): -1.358 ----- -0.337 -0.614 -1.361 -0.998 RESID 64 (H): 2.113 ----- ----- -3.273 ----- 0.492 RESID 66 (I): 7.235 ----- -0.270 -2.010 -2.024 0.319 RESID 67 (G): 6.814 ----- -0.850 -1.020 ----- 0.961 RESID 68 (T): -7.125 ----- 0.191 -2.534 1.215 -0.945 RESID 69 (R): -0.146 ----- 1.160 0.326 -1.639 0.219 RESID 70 (A): -3.315 ----- 0.506 -1.314 -0.906 0.735 RESID 71 (T): -3.043 ----- 0.078 -1.232 -1.099 -0.077 RESID 72 (G): -1.938 ----- 2.648 -1.073 ----- -0.244 RESID 73 (D): 6.281 ----- 3.486 1.405 -2.870 1.218 RESID 74 (I): -3.819 ----- 0.684 -0.675 0.479 0.825 RESID 75 (A): -2.002 ----- ----- -0.523 0.771 0.856 RESID 76 (T): -3.505 ----- -0.059 -1.300 0.605 0.182 RESID 77 (V): -8.963 ----- 0.862 -1.966 -0.172 0.148 RESID 78 (H): -10.799 ----- -0.728 -2.005 -1.960 -0.555 RESID 79 (H): -7.241 ----- 0.448 0.658 2.259 -0.175 RESID 80 (L): -3.506 ----- 1.872 -2.008 2.449 -0.504 RESID 83 (T): -4.419 ----- -1.922 -1.105 0.051 -0.996 RESID 84 (L): 2.528 ----- -0.468 -1.709 -0.203 0.652 RESID 85 (M): -0.975 ----- 1.092 -1.381 -2.254 0.584 RESID 86 (A): 0.166 ----- -0.110 -1.099 -2.370 0.608 RESID 87 (Q): -6.015 ----- 1.663 -0.820 1.932 0.059 RESID 88 (W): -3.397 ----- 1.428 -1.554 -1.243 0.163 RESID 89 (Y): 3.461 ----- 3.185 -0.397 ----- 1.211 RESID 90 (F): 3.531 ----- 2.128 0.772 -3.467 0.797 RESID 91 (G): 0.658 ----- 0.062 -0.802 ----- 1.846 RESID 92 (D): -0.462 ----- -0.269 -4.065 -0.517 0.407 RESID 93 (A): -2.368 ----- 3.140 0.777 -3.159 0.672 RESID 94 (S): 1.778 ----- 1.541 -0.276 -1.732 1.138 RESID 95 (S): 0.317 ----- ----- -0.507 -1.377 -0.342 RESID 96 (K): 3.838 ----- ----- -2.075 -2.532 0.495 RESID 97 (F): -0.910 ----- ----- -2.165 -0.811 -0.107 RESID 98 (R): -1.584 ----- -0.928 -0.105 1.453 0.325 RESID 100 (Y): -1.821 ----- -1.274 -3.076 -2.639 0.102 RESID 101 (V): -3.113 ----- -1.163 -2.564 -0.474 -0.012 RESID 102 (G): 1.045 ----- -0.305 -0.679 ----- -0.355 RESID 103 (A): -1.498 ----- 0.429 -0.945 -1.030 0.916 RESID 104 (G): 1.242 ----- -1.031 2.141 ----- 0.408 RESID 105 (I): -0.439 ----- -1.625 -3.543 -0.331 0.587 RESID 106 (N): -1.918 ----- -2.686 -0.126 0.761 0.845 RESID 107 (Y): -1.652 ----- -2.488 -2.901 1.613 -0.541 RESID 108 (T): -2.485 ----- -0.825 -1.193 -1.841 -0.510 RESID 109 (T): -2.198 ----- -2.936 -2.679 ----- -1.183 RESID 112 (D): -2.260 ----- 1.400 -0.905 -6.007 0.512 RESID 113 (N): -4.974 ----- 0.474 -1.720 -1.621 0.187 RESID 114 (G): -5.407 ----- -2.114 -0.323 ----- 0.644 RESID 115 (F): 0.842 ----- 2.206 -1.615 -0.139 0.217 RESID 116 (N): -3.358 ----- 0.467 -2.566 -2.823 0.223 RESID 117 (D): -2.663 ----- 0.162 -0.793 -1.963 -0.129 RESID 118 (H): 0.771 ----- 0.264 -0.446 -3.343 -0.028 RESID 119 (G): -0.128 ----- -0.968 -0.224 ----- 0.252 RESID 120 (K): 0.466 ----- 2.096 -0.043 -1.197 0.636 RESID 121 (E): 1.706 ----- 0.369 -0.353 -1.503 0.417 RESID 122 (A): -0.139 ----- -1.150 -0.922 -2.793 -0.137 RESID 123 (G): -2.187 ----- 1.798 -0.607 ----- -0.078 RESID 124 (L): 3.141 ----- -0.049 -1.655 -5.249 -0.429 RESID 125 (S): -6.659 ----- -1.103 -1.232 1.121 -0.239 RESID 126 (D): -2.889 ----- -1.120 1.339 0.046 0.517 RESID 127 (L): -5.005 ----- 0.689 -2.300 -1.570 0.071 RESID 128 (S): 5.587 ----- -0.738 -0.398 -0.864 1.029 RESID 129 (L): -0.136 ----- -1.478 -0.693 -1.798 -0.407 RESID 130 (K): -0.164 ----- 1.242 0.549 1.265 -0.916 RESID 131 (D): 3.974 ----- 1.713 -1.098 -1.553 0.820 RESID 132 (S): -0.338 ----- -1.169 -1.745 -1.466 0.431 RESID 133 (W): 1.578 ----- 3.710 0.418 -0.026 -0.477 RESID 134 (G): -0.888 ----- -1.630 0.646 ----- 0.168 RESID 135 (A): 2.770 ----- 0.262 -0.944 -2.416 0.746 RESID 136 (A): -3.049 ----- -0.742 -0.661 2.142 -0.354 RESID 137 (G): -4.307 ----- -1.626 -2.502 ----- 0.877 RESID 138 (Q): -6.433 ----- ----- -1.822 ----- -0.124 RESID 140 (G): -4.819 ----- -1.081 1.224 ----- -0.348 RESID 141 (V): -6.052 ----- -1.670 -1.860 -0.527 0.181 RESID 142 (D): -3.075 ----- 1.485 -1.425 0.079 -0.799 RESID 143 (Y): 2.282 ----- 0.086 -2.855 1.171 1.103 RESID 144 (L): 1.331 ----- -0.308 1.637 -3.836 -0.135 RESID 145 (I): 3.104 ----- 2.408 -1.847 0.893 0.121 RESID 146 (N): -5.620 ----- ----- -2.491 -2.266 -0.202 RESID 147 (R): -3.067 ----- 1.130 1.530 -3.153 0.597 RESID 148 (D): -5.121 ----- -0.509 -0.169 -1.025 -0.447 RESID 149 (W): -0.820 ----- 2.475 -1.422 1.760 0.089 RESID 150 (L): 2.164 ----- 0.863 -2.513 0.030 0.420 RESID 151 (V): 2.624 ----- -0.272 -1.246 -1.157 1.106 RESID 152 (N): 4.040 ----- ----- -0.420 0.583 0.038 RESID 153 (M): -5.453 ----- -0.339 -1.247 0.193 -0.845 RESID 154 (S): -5.199 ----- -0.640 -0.469 -1.963 0.229 RESID 155 (V): 5.858 ----- -0.115 -0.764 ----- 0.948 RESID 156 (W): 5.511 ----- -0.184 -4.035 0.442 1.762 RESID 160 (I): 0.175 ----- 0.420 0.252 ----- 0.324 RESID 161 (D): 0.371 ----- ----- 0.114 0.144 -0.022 RESID 162 (T): -3.622 ----- ----- -4.355 -4.753 0.821 RESID 163 (T): 4.125 ----- ----- 0.328 -2.058 -0.152 RESID 164 (A): 1.713 ----- -1.639 -1.148 -1.275 0.526 RESID 165 (N): -3.721 ----- -0.865 -2.752 0.849 0.564 RESID 166 (Y): -10.072 ----- -0.812 -1.669 -3.007 -1.558 RESID 167 (K): -9.531 ----- 1.127 -0.947 -1.642 0.643 RESID 168 (L): 4.140 ----- 0.862 -1.411 -2.196 0.208 RESID 169 (G): 11.494 ----- 0.390 0.898 ----- 0.319 RESID 170 (G): -2.565 ----- -1.228 -0.850 ----- -0.081 RESID 171 (A): 1.506 ----- 0.911 -1.063 -2.442 0.183 RESID 172 (Q): 4.129 ----- 0.121 0.703 -0.521 0.297 RESID 173 (Q): 0.551 ----- 1.048 -2.635 -2.907 0.478 RESID 174 (H): -3.888 ----- -0.567 -0.261 -3.527 -0.093 RESID 175 (D): -0.017 ----- -1.061 -0.766 1.671 0.446 RESID 176 (S): -2.126 ----- -1.177 0.021 -0.781 0.368 RESID 177 (V): -2.988 ----- -1.607 -2.081 2.194 -0.237 RESID 178 (R): -1.621 ----- 0.567 -0.649 -2.869 0.619 RESID 182 (W): -4.002 ----- 1.267 -2.957 2.322 -1.219 RESID 183 (V): -0.870 ----- ----- -2.101 -1.982 0.752 RESID 185 (M): 1.071 ----- -1.703 -1.727 -0.523 1.179 RESID 186 (F): 1.932 ----- 1.822 -0.423 -1.342 -0.254 RESID 187 (S): 2.131 ----- -1.080 -0.332 0.331 0.424 RESID 188 (A): -3.655 ----- -1.004 -1.252 0.526 -0.136 RESID 189 (G): -1.361 ----- -1.659 -1.410 ----- 0.732 RESID 190 (Y): -4.009 ----- -1.854 -0.596 -0.191 0.413 RESID 191 (R): 0.302 ----- ----- -3.890 0.346 -0.923 DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 173 Average Difference: 0.735 +/- 3.910 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: 1.369 ppm Count: 151 Average Difference: 0.027 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 1.731 ppm Count: 173 Average Difference: 1.141 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 2.196 ppm Count: 143 Average Difference: 1.037 +/- 1.942 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 173 Average Difference: -0.160 +/- 0.636 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 120.846 -1.632 RESID 2 (H): C 171.081 171.081 174.394 -3.313 RESID 2 (H): CA 52.288 52.288 55.443 -3.155 RESID 2 (H): CB 23.296 23.296 27.838 -4.542 RESID 2 (H): H 8.422 8.422 8.196 0.226 RESID 3 (E): N 113.500 113.500 118.808 -5.308 RESID 3 (E): C 174.619 174.619 174.812 -0.193 RESID 3 (E): CA 53.662 53.662 56.216 -2.554 RESID 3 (E): CB 29.415 29.415 32.493 -3.078 RESID 3 (E): H 6.642 6.642 7.794 -1.152 RESID 4 (A): N 120.680 120.680 123.484 -2.804 RESID 4 (A): C 178.439 178.439 177.292 1.147 RESID 4 (A): CA 52.376 52.376 52.951 -0.575 RESID 4 (A): CB 17.443 17.443 17.410 0.034 RESID 4 (A): H 8.701 8.701 8.605 0.096 RESID 5 (G): N 112.786 112.786 109.508 3.278 RESID 5 (G): C 173.309 173.309 174.429 -1.120 RESID 5 (G): CA 43.553 43.553 44.548 -0.995 RESID 5 (G): H 9.294 9.294 7.881 1.413 RESID 6 (E): N 121.755 121.755 120.044 1.711 RESID 6 (E): C 173.693 173.693 174.304 -0.611 RESID 6 (E): CA 56.018 56.018 55.935 0.083 RESID 6 (E): CB 31.188 31.188 30.323 0.865 RESID 6 (E): H 7.955 7.955 7.891 0.064 RESID 7 (F): N 124.802 124.802 125.803 -1.001 RESID 7 (F): C 174.039 174.039 173.803 0.236 RESID 7 (F): CA 54.333 54.333 55.864 -1.531 RESID 7 (F): CB 41.741 41.741 40.429 1.312 RESID 7 (F): H 8.648 8.648 8.407 0.241 RESID 8 (F): N 121.132 121.132 125.958 -4.826 RESID 8 (F): C 171.861 171.861 174.541 -2.680 RESID 8 (F): CA 54.549 54.549 54.699 -0.150 RESID 8 (F): CB 40.677 40.677 42.883 -2.206 RESID 8 (F): H 8.574 8.574 9.147 -0.573 RESID 9 (M): N 120.391 120.391 120.242 0.149 RESID 9 (M): C 174.166 174.166 174.258 -0.092 RESID 9 (M): CA 52.199 52.199 54.674 -2.475 RESID 9 (M): CB 37.307 37.307 36.362 0.945 RESID 9 (M): H 8.541 8.541 9.058 -0.517 RESID 10 (R): N 117.892 117.892 122.251 -4.359 RESID 10 (R): C 175.289 175.289 174.196 1.093 RESID 10 (R): CA 53.446 53.446 54.877 -1.431 RESID 10 (R): CB 31.366 31.366 34.960 -3.594 RESID 10 (R): H 8.357 8.357 8.474 -0.117 RESID 11 (A): N 119.664 119.664 123.521 -3.857 RESID 11 (A): C 176.057 176.057 175.569 0.488 RESID 11 (A): CA 49.632 49.632 51.243 -1.611 RESID 11 (A): CB 21.518 21.518 22.413 -0.895 RESID 11 (A): H 9.154 9.154 8.476 0.678 RESID 12 (G): N 106.262 106.262 108.093 -1.831 RESID 12 (G): C 172.068 172.068 171.829 0.239 RESID 12 (G): CA 45.149 45.149 45.564 -0.415 RESID 12 (G): H 8.655 8.655 8.711 -0.056 RESID 13 (S): N 116.893 116.893 113.885 3.008 RESID 13 (S): C 173.604 173.604 173.602 0.002 RESID 13 (S): CA 56.367 56.367 57.672 -1.306 RESID 13 (S): CB 64.087 64.087 65.065 -0.978 RESID 13 (S): H 8.644 8.644 8.255 0.389 RESID 14 (A): N 125.234 125.234 127.607 -2.373 RESID 14 (A): CA 49.627 49.627 51.767 -2.140 RESID 14 (A): CB 18.330 18.330 19.629 -1.299 RESID 14 (A): H 9.120 9.120 8.356 0.764 RESID 15 (T): N 121.303 121.303 116.476 4.827 RESID 15 (T): C 175.230 175.230 173.153 2.077 RESID 15 (T): CA 60.895 60.895 60.729 0.166 RESID 15 (T): CB 70.029 70.029 69.837 0.192 RESID 15 (T): H 9.351 9.351 7.995 1.356 RESID 16 (V): N 126.781 126.781 125.021 1.760 RESID 16 (V): C 174.432 174.432 175.631 -1.199 RESID 16 (V): CA 60.806 60.806 60.677 0.129 RESID 16 (V): CB 30.922 30.922 34.247 -3.325 RESID 16 (V): H 9.110 9.110 8.677 0.433 RESID 17 (R): N 129.806 129.806 127.313 2.493 RESID 17 (R): C 173.440 173.440 175.275 -1.835 RESID 17 (R): CA 51.407 51.407 53.366 -1.959 RESID 17 (R): CB 30.302 30.302 30.264 0.038 RESID 17 (R): H 9.325 9.325 8.793 0.532 RESID 19 (T): N 114.402 114.402 113.256 1.146 RESID 19 (T): CA 61.022 61.022 60.847 0.175 RESID 19 (T): CB 69.142 69.142 70.523 -1.381 RESID 19 (T): H 8.021 8.021 8.156 -0.135 RESID 20 (E): N 123.598 123.598 120.469 3.129 RESID 20 (E): C 177.007 177.007 176.859 0.148 RESID 20 (E): CA 55.480 55.480 57.723 -2.243 RESID 20 (E): CB 28.794 28.794 29.831 -1.037 RESID 20 (E): H 8.601 8.601 8.548 0.053 RESID 21 (G): N 110.237 110.237 107.314 2.923 RESID 21 (G): C 174.077 174.077 173.703 0.374 RESID 21 (G): CA 44.661 44.661 45.438 -0.777 RESID 21 (G): H 8.530 8.530 8.416 0.114 RESID 22 (A): N 123.476 123.476 126.174 -2.698 RESID 22 (A): C 178.158 178.158 177.585 0.573 RESID 22 (A): CA 51.755 51.755 53.130 -1.375 RESID 22 (A): CB 17.778 17.778 19.517 -1.740 RESID 22 (A): H 8.279 8.279 8.610 -0.331 RESID 23 (G): N 107.265 107.265 106.296 0.969 RESID 23 (G): C 174.727 174.727 173.319 1.408 RESID 23 (G): CA 44.440 44.440 45.190 -0.750 RESID 23 (G): H 8.452 8.452 8.256 0.196 RESID 24 (G): N 108.306 108.306 107.714 0.592 RESID 24 (G): C 174.786 174.786 173.112 1.674 RESID 24 (G): CA 44.440 44.440 45.750 -1.310 RESID 24 (G): H 8.221 8.221 7.938 0.283 RESID 25 (T): N 114.381 114.381 112.541 1.840 RESID 25 (T): C 175.170 175.170 175.010 0.160 RESID 25 (T): CA 61.599 61.599 62.437 -0.838 RESID 25 (T): CB 68.521 68.521 70.111 -1.590 RESID 25 (T): H 8.213 8.213 8.488 -0.275 RESID 26 (L): N 123.038 123.038 120.193 2.845 RESID 26 (L): C 177.918 177.918 176.613 1.305 RESID 26 (L): CA 54.682 54.682 55.545 -0.863 RESID 26 (L): CB 40.145 40.145 42.532 -2.387 RESID 26 (L): H 8.425 8.425 8.208 0.217 RESID 27 (G): N 108.786 108.786 107.583 1.203 RESID 27 (G): C 175.023 175.023 174.156 0.867 RESID 27 (G): CA 44.839 44.839 45.100 -0.261 RESID 27 (G): H 8.260 8.260 8.312 -0.052 RESID 28 (S): N 116.175 116.175 114.586 1.589 RESID 28 (S): CA 58.140 58.140 58.172 -0.032 RESID 28 (S): CB 62.846 62.846 65.320 -2.474 RESID 28 (S): H 8.330 8.330 7.735 0.595 RESID 29 (L): N 122.260 122.260 120.271 1.989 RESID 29 (L): C 177.512 177.512 176.000 1.512 RESID 29 (L): CA 54.416 54.416 55.630 -1.214 RESID 29 (L): CB 40.322 40.322 41.423 -1.101 RESID 29 (L): H 8.157 8.157 8.633 -0.476 RESID 30 (G): N 107.575 107.575 106.326 1.249 RESID 30 (G): C 174.225 174.225 174.542 -0.317 RESID 30 (G): CA 44.528 44.528 44.617 -0.089 RESID 30 (G): H 8.144 8.144 8.353 -0.209 RESID 31 (G): N 107.996 107.996 107.491 0.505 RESID 31 (G): C 173.664 173.664 173.829 -0.165 RESID 31 (G): CA 44.218 44.218 44.600 -0.382 RESID 31 (G): H 8.044 8.044 7.615 0.429 RESID 32 (F): N 119.248 119.248 123.507 -4.259 RESID 32 (F): C 175.495 175.495 175.931 -0.436 RESID 32 (F): CA 56.373 56.373 59.258 -2.885 RESID 32 (F): CB 39.258 39.258 40.389 -1.131 RESID 32 (F): H 8.181 8.181 8.037 0.144 RESID 33 (S): N 117.720 117.720 115.575 2.145 RESID 33 (S): C 173.368 173.368 173.047 0.321 RESID 33 (S): CA 55.746 55.746 58.221 -2.475 RESID 33 (S): CB 64.265 64.265 63.530 0.735 RESID 33 (S): H 8.771 8.771 7.282 1.489 RESID 34 (V): N 123.007 123.007 117.777 5.230 RESID 34 (V): CA 59.426 59.426 59.789 -0.363 RESID 34 (V): CB 32.785 32.785 34.767 -1.982 RESID 34 (V): H 8.525 8.525 8.029 0.496 RESID 35 (T): N 115.459 115.459 114.352 1.107 RESID 35 (T): CA 61.200 61.200 62.263 -1.063 RESID 35 (T): CB 69.851 69.851 70.631 -0.780 RESID 35 (T): H 8.147 8.147 8.557 -0.410 RESID 36 (N): N 118.274 118.274 124.900 -6.626 RESID 36 (N): CA 51.407 51.407 52.866 -1.459 RESID 36 (N): CB 38.105 38.105 38.268 -0.163 RESID 36 (N): H 8.719 8.719 8.771 -0.052 RESID 37 (N): N 115.657 115.657 117.225 -1.568 RESID 37 (N): CA 54.865 54.865 53.050 1.815 RESID 37 (N): CB 44.312 44.312 39.344 4.968 RESID 37 (N): H 8.432 8.432 7.598 0.834 RESID 38 (T): N 122.444 122.444 113.357 9.087 RESID 38 (T): CA 61.288 61.288 62.483 -1.194 RESID 38 (T): CB 69.142 69.142 69.162 -0.020 RESID 38 (T): H 8.095 8.095 8.137 -0.042 RESID 40 (L): N 120.457 120.457 122.309 -1.852 RESID 40 (L): CA 54.327 54.327 54.433 -0.106 RESID 40 (L): CB 41.218 41.218 42.998 -1.780 RESID 40 (L): H 6.902 6.902 8.408 -1.506 RESID 41 (G): N 111.223 111.223 114.856 -3.633 RESID 41 (G): C 171.034 171.034 172.480 -1.446 RESID 41 (G): CA 42.843 42.843 44.527 -1.684 RESID 41 (G): H 8.978 8.978 8.669 0.309 RESID 42 (L): N 122.123 122.123 122.416 -0.293 RESID 42 (L): C 175.350 175.350 174.909 0.441 RESID 42 (L): CA 52.155 52.155 53.913 -1.758 RESID 42 (L): CB 45.377 45.377 45.063 0.313 RESID 42 (L): H 8.679 8.679 8.386 0.293 RESID 43 (T): N 109.917 109.917 115.743 -5.826 RESID 43 (T): C 173.516 173.516 172.364 1.152 RESID 43 (T): CA 58.057 58.057 61.431 -3.374 RESID 43 (T): CB 70.029 70.029 71.539 -1.510 RESID 43 (T): H 8.792 8.792 8.740 0.052 RESID 44 (F): N 118.699 118.699 125.012 -6.313 RESID 44 (F): C 173.917 173.917 174.631 -0.714 RESID 44 (F): CA 55.480 55.480 56.595 -1.115 RESID 44 (F): CB 40.765 40.765 43.482 -2.717 RESID 44 (F): H 8.566 8.566 8.857 -0.291 RESID 45 (T): N 118.229 118.229 117.215 1.014 RESID 45 (T): C 170.886 170.886 172.274 -1.388 RESID 45 (T): CA 60.097 60.097 61.478 -1.381 RESID 45 (T): CB 68.433 68.433 71.764 -3.331 RESID 45 (T): H 7.903 7.903 8.870 -0.967 RESID 46 (Y): N 124.450 124.450 128.470 -4.020 RESID 46 (Y): C 174.254 174.254 173.795 0.459 RESID 46 (Y): CA 54.150 54.150 56.198 -2.048 RESID 46 (Y): CB 42.273 42.273 41.224 1.049 RESID 46 (Y): H 8.941 8.941 8.902 0.039 RESID 47 (M): N 123.598 123.598 126.582 -2.984 RESID 47 (M): C 175.082 175.082 175.586 -0.504 RESID 47 (M): CA 50.425 50.425 54.517 -4.093 RESID 47 (M): CB 26.222 26.222 33.495 -7.273 RESID 47 (M): H 7.798 7.798 8.304 -0.506 RESID 48 (A): N 129.975 129.975 129.893 0.082 RESID 48 (A): C 178.568 178.568 177.019 1.549 RESID 48 (A): CA 53.305 53.305 54.556 -1.252 RESID 48 (A): CB 17.712 17.712 19.523 -1.811 RESID 48 (A): H 8.717 8.717 8.795 -0.078 RESID 49 (T): N 106.011 106.011 111.092 -5.081 RESID 49 (T): C 171.950 171.950 173.093 -1.143 RESID 49 (T): CA 57.786 57.786 62.579 -4.793 RESID 49 (T): CB 70.535 70.535 67.994 2.541 RESID 49 (T): H 8.072 8.072 7.906 0.166 RESID 50 (D): N 114.062 114.062 121.298 -7.236 RESID 50 (D): C 175.318 175.318 174.842 0.476 RESID 50 (D): CA 54.776 54.776 54.406 0.370 RESID 50 (D): CB 39.790 39.790 40.765 -0.975 RESID 50 (D): H 8.390 8.390 8.313 0.077 RESID 51 (N): N 111.850 111.850 115.361 -3.511 RESID 51 (N): C 171.684 171.684 174.044 -2.360 RESID 51 (N): CA 54.416 54.416 54.684 -0.268 RESID 51 (N): CB 40.233 40.233 38.197 2.036 RESID 51 (N): H 7.887 7.887 8.427 -0.540 RESID 52 (I): N 118.929 118.929 111.535 7.394 RESID 52 (I): C 175.495 175.495 175.195 0.300 RESID 52 (I): CA 59.648 59.648 58.927 0.721 RESID 52 (I): CB 37.484 37.484 40.359 -2.875 RESID 52 (I): H 7.707 7.707 7.329 0.378 RESID 53 (G): N 114.998 114.998 112.938 2.060 RESID 53 (G): C 171.536 171.536 173.522 -1.986 RESID 53 (G): CA 42.932 42.932 43.892 -0.960 RESID 53 (G): H 8.678 8.678 8.756 -0.078 RESID 54 (V): N 118.327 118.327 120.251 -1.924 RESID 54 (V): C 173.309 173.309 173.956 -0.647 RESID 54 (V): CA 59.648 59.648 61.093 -1.445 RESID 54 (V): CB 32.873 32.873 34.199 -1.326 RESID 54 (V): H 8.734 8.734 8.674 0.060 RESID 55 (E): N 126.907 126.907 125.480 1.427 RESID 55 (E): C 173.575 173.575 174.080 -0.505 RESID 55 (E): CA 53.269 53.269 54.855 -1.586 RESID 55 (E): CB 34.727 34.727 34.455 0.272 RESID 55 (E): H 9.084 9.084 8.853 0.231 RESID 56 (L): N 126.739 126.739 119.948 6.791 RESID 56 (L): C 174.786 174.786 175.288 -0.502 RESID 56 (L): CA 51.933 51.933 54.291 -2.357 RESID 56 (L): CB 45.022 45.022 45.278 -0.256 RESID 56 (L): H 9.168 9.168 8.396 0.772 RESID 57 (L): N 127.189 127.189 122.667 4.522 RESID 57 (L): C 174.579 174.579 174.397 0.182 RESID 57 (L): CA 53.091 53.091 53.018 0.073 RESID 57 (L): CB 43.160 43.160 46.108 -2.948 RESID 57 (L): H 9.174 9.174 8.863 0.311 RESID 58 (A): N 125.061 125.061 124.880 0.181 RESID 58 (A): C 172.925 172.925 175.481 -2.556 RESID 58 (A): CA 48.924 48.924 50.897 -1.973 RESID 58 (A): CB 21.079 21.079 22.258 -1.179 RESID 58 (A): H 9.435 9.435 8.290 1.145 RESID 59 (A): N 116.911 116.911 124.743 -7.832 RESID 59 (A): C 176.248 176.248 176.310 -0.062 RESID 59 (A): CA 50.071 50.071 52.251 -2.179 RESID 59 (A): CB 19.659 19.659 21.334 -1.675 RESID 59 (A): H 6.833 6.833 8.044 -1.211 RESID 60 (T): N 105.771 105.771 115.754 -9.983 RESID 60 (T): C 170.975 170.975 173.350 -2.375 RESID 60 (T): CA 59.515 59.515 62.250 -2.735 RESID 60 (T): CB 63.487 63.487 68.878 -5.391 RESID 60 (T): H 7.718 7.718 8.544 -0.826 RESID 62 (F): N 122.473 122.473 116.609 5.864 RESID 62 (F): C 174.934 174.934 174.718 0.216 RESID 62 (F): CA 56.721 56.721 56.825 -0.104 RESID 62 (F): CB 39.613 39.613 39.087 0.526 RESID 62 (F): H 8.251 8.251 7.435 0.816 RESID 63 (R): N 118.016 118.016 122.775 -4.759 RESID 63 (R): C 174.423 174.423 174.916 -0.493 RESID 63 (R): CA 52.648 52.648 55.107 -2.459 RESID 63 (R): CB 31.898 31.898 32.864 -0.966 RESID 63 (R): H 7.378 7.378 8.494 -1.116 RESID 64 (H): N 120.040 120.040 120.423 -0.383 RESID 64 (H): CA 52.953 52.953 56.268 -3.315 RESID 64 (H): H 8.588 8.588 8.561 0.027 RESID 66 (I): N 122.668 122.668 119.207 3.461 RESID 66 (I): C 175.141 175.141 174.318 0.823 RESID 66 (I): CA 57.963 57.963 59.711 -1.748 RESID 66 (I): CB 38.637 38.637 39.895 -1.258 RESID 66 (I): H 8.726 8.726 7.838 0.888 RESID 67 (G): N 114.948 114.948 112.315 2.633 RESID 67 (G): C 172.570 172.570 173.576 -1.006 RESID 67 (G): CA 44.129 44.129 45.033 -0.904 RESID 67 (G): H 8.780 8.780 8.261 0.519 RESID 68 (T): N 106.079 106.079 115.519 -9.440 RESID 68 (T): C 175.574 175.574 175.981 -0.407 RESID 68 (T): CA 58.672 58.672 62.378 -3.706 RESID 68 (T): CB 71.270 71.270 69.249 2.021 RESID 68 (T): H 7.431 7.431 8.431 -1.000 RESID 69 (R): N 122.303 122.303 121.269 1.034 RESID 69 (R): C 178.298 178.298 177.584 0.714 RESID 69 (R): CA 58.229 58.229 58.543 -0.314 RESID 69 (R): CB 28.173 28.173 29.610 -1.437 RESID 69 (R): H 8.783 8.783 8.710 0.073 RESID 70 (A): N 117.681 117.681 117.932 -0.251 RESID 70 (A): C 179.281 179.281 178.326 0.955 RESID 70 (A): CA 53.269 53.269 53.471 -0.202 RESID 70 (A): CB 17.975 17.975 18.845 -0.870 RESID 70 (A): H 8.262 8.262 8.538 -0.276 RESID 71 (T): N 105.486 105.486 110.773 -5.287 RESID 71 (T): C 176.136 176.136 174.858 1.278 RESID 71 (T): CA 60.895 60.895 63.204 -2.309 RESID 71 (T): CB 70.383 70.383 69.220 1.163 RESID 71 (T): H 7.473 7.473 7.865 -0.392 RESID 72 (G): N 111.099 111.099 110.552 0.547 RESID 72 (G): C 175.052 175.052 174.563 0.489 RESID 72 (G): CA 44.046 44.046 45.667 -1.621 RESID 72 (G): H 8.194 8.194 7.357 0.837 RESID 73 (D): N 121.919 121.919 122.661 -0.742 RESID 73 (D): C 177.889 177.889 175.545 2.344 RESID 73 (D): CA 55.042 55.042 56.322 -1.280 RESID 73 (D): CB 39.524 39.524 42.159 -2.635 RESID 73 (D): H 8.668 8.668 8.215 0.453 RESID 74 (I): N 117.113 117.113 114.954 2.159 RESID 74 (I): C 175.013 175.013 173.326 1.687 RESID 74 (I): CA 59.914 59.914 61.300 -1.386 RESID 74 (I): CB 41.297 41.297 38.598 2.699 RESID 74 (I): H 9.327 9.327 7.342 1.985 RESID 75 (A): N 121.329 121.329 131.720 -10.391 RESID 75 (A): CA 50.425 50.425 52.323 -1.898 RESID 75 (A): CB 21.523 21.523 20.644 0.879 RESID 75 (A): H 8.086 8.086 7.979 0.107 RESID 76 (T): N 116.168 116.168 113.745 2.423 RESID 76 (T): C 173.043 173.043 172.568 0.475 RESID 76 (T): CA 60.540 60.540 60.743 -0.203 RESID 76 (T): CB 69.674 69.674 71.473 -1.799 RESID 76 (T): H 8.539 8.539 7.826 0.713 RESID 77 (V): N 117.996 117.996 113.817 4.179 RESID 77 (V): C 174.964 174.964 174.503 0.461 RESID 77 (V): CA 57.348 57.348 59.618 -2.270 RESID 77 (V): CB 34.026 34.026 34.567 -0.541 RESID 77 (V): H 8.578 8.578 8.038 0.540 RESID 78 (H): N 116.541 116.541 120.825 -4.284 RESID 78 (H): C 173.634 173.634 174.002 -0.368 RESID 78 (H): CA 52.825 52.825 57.423 -4.598 RESID 78 (H): CB 29.947 29.947 29.857 0.090 RESID 78 (H): H 7.822 7.822 8.780 -0.958 RESID 79 (H): N 113.176 113.176 124.351 -11.175 RESID 79 (H): C 173.841 173.841 173.156 0.685 RESID 79 (H): CA 54.416 54.416 54.402 0.014 RESID 79 (H): CB 34.026 34.026 32.631 1.395 RESID 79 (H): H 7.912 7.912 8.348 -0.436 RESID 80 (L): N 118.153 118.153 124.482 -6.329 RESID 80 (L): C 177.821 177.821 176.242 1.579 RESID 80 (L): CA 50.159 50.159 51.552 -1.393 RESID 80 (L): CB 46.263 46.263 42.479 3.784 RESID 80 (L): H 8.205 8.205 7.929 0.276 RESID 83 (T): N 115.326 115.326 117.581 -2.255 RESID 83 (T): C 171.362 171.362 173.029 -1.667 RESID 83 (T): CA 60.540 60.540 60.170 0.370 RESID 83 (T): CB 72.068 72.068 71.913 0.155 RESID 83 (T): H 7.688 7.688 8.427 -0.739 RESID 84 (L): N 129.848 129.848 127.877 1.971 RESID 84 (L): C 174.373 174.373 175.264 -0.891 RESID 84 (L): CA 52.421 52.421 54.744 -2.323 RESID 84 (L): CB 44.756 44.756 44.007 0.750 RESID 84 (L): H 9.013 9.013 8.476 0.537 RESID 85 (M): N 121.374 121.374 122.507 -1.133 RESID 85 (M): C 175.407 175.407 173.510 1.897 RESID 85 (M): CA 52.421 52.421 54.264 -1.843 RESID 85 (M): CB 34.558 34.558 37.002 -2.444 RESID 85 (M): H 9.823 9.823 9.292 0.531 RESID 86 (A): N 123.689 123.689 122.296 1.393 RESID 86 (A): C 176.205 176.205 175.931 0.274 RESID 86 (A): CA 49.805 49.805 50.243 -0.438 RESID 86 (A): CB 18.951 18.951 21.971 -3.020 RESID 86 (A): H 9.080 9.080 8.441 0.639 RESID 87 (Q): N 116.548 116.548 121.717 -5.169 RESID 87 (Q): C 175.495 175.495 174.716 0.779 RESID 87 (Q): CA 53.358 53.358 55.505 -2.147 RESID 87 (Q): CB 34.292 34.292 31.056 3.236 RESID 87 (Q): H 9.061 9.061 8.442 0.619 RESID 88 (W): N 119.609 119.609 126.401 -6.792 RESID 88 (W): C 174.727 174.727 173.343 1.384 RESID 88 (W): CA 54.954 54.954 56.032 -1.078 RESID 88 (W): CB 30.479 30.479 33.921 -3.442 RESID 88 (W): H 8.893 8.893 8.834 0.059 RESID 89 (Y): N 124.849 124.849 121.207 3.642 RESID 89 (Y): C 176.382 176.382 173.573 2.809 RESID 89 (Y): CA 55.042 55.042 55.605 -0.563 RESID 89 (Y): H 8.815 8.815 7.383 1.432 RESID 90 (F): N 122.137 122.137 127.286 -5.149 RESID 90 (F): C 176.304 176.304 174.928 1.376 RESID 90 (F): CA 57.821 57.821 57.125 0.696 RESID 90 (F): CB 38.460 38.460 39.411 -0.951 RESID 90 (F): H 9.171 9.171 8.868 0.303 RESID 91 (G): N 108.961 108.961 110.314 -1.353 RESID 91 (G): C 172.748 172.748 172.938 -0.190 RESID 91 (G): CA 44.331 44.331 45.855 -1.524 RESID 91 (G): H 9.342 9.342 7.766 1.576 RESID 92 (D): N 119.869 119.869 119.363 0.506 RESID 92 (D): C 175.968 175.968 175.480 0.488 RESID 92 (D): CA 51.622 51.622 54.744 -3.122 RESID 92 (D): CB 41.563 41.563 41.783 -0.220 RESID 92 (D): H 8.612 8.612 8.491 0.121 RESID 93 (A): N 117.665 117.665 120.566 -2.901 RESID 93 (A): C 178.748 178.748 176.799 1.949 RESID 93 (A): CA 53.180 53.180 52.407 0.772 RESID 93 (A): CB 16.911 16.911 17.602 -0.691 RESID 93 (A): H 8.673 8.673 8.071 0.602 RESID 94 (S): N 115.062 115.062 112.198 2.864 RESID 94 (S): C 175.348 175.348 174.717 0.631 RESID 94 (S): CA 58.185 58.185 59.529 -1.344 RESID 94 (S): CB 62.757 62.757 63.548 -0.791 RESID 94 (S): H 8.902 8.902 8.330 0.572 RESID 95 (S): N 120.754 120.754 115.107 5.647 RESID 95 (S): CA 58.451 58.451 56.520 1.931 RESID 95 (S): CB 62.580 62.580 64.640 -2.060 RESID 95 (S): H 7.922 7.922 7.234 0.688 RESID 96 (K): N 120.924 120.924 120.013 0.911 RESID 96 (K): CA 54.599 54.599 57.905 -3.306 RESID 96 (K): CB 31.366 31.366 32.254 -0.888 RESID 96 (K): H 8.555 8.555 8.339 0.216 RESID 97 (F): N 117.773 117.773 113.484 4.289 RESID 97 (F): CA 54.688 54.688 55.974 -1.286 RESID 97 (F): CB 40.322 40.322 39.566 0.756 RESID 97 (F): H 7.596 7.596 7.101 0.495 RESID 98 (R): N 120.982 120.982 118.844 2.138 RESID 98 (R): C 173.047 173.047 174.039 -0.992 RESID 98 (R): CA 52.471 52.471 53.237 -0.766 RESID 98 (R): CB 31.632 31.632 33.172 -1.540 RESID 98 (R): H 8.823 8.823 8.698 0.125 RESID 100 (Y): N 117.775 117.775 123.954 -6.179 RESID 100 (Y): C 173.047 173.047 174.279 -1.232 RESID 100 (Y): CA 54.954 54.954 56.769 -1.815 RESID 100 (Y): CB 39.524 39.524 39.061 0.463 RESID 100 (Y): H 8.885 8.885 8.588 0.297 RESID 101 (V): N 111.744 111.744 128.229 -16.485 RESID 101 (V): C 173.457 173.457 175.238 -1.781 RESID 101 (V): CA 57.105 57.105 61.501 -4.396 RESID 101 (V): CB 34.381 34.381 31.733 2.648 RESID 101 (V): H 8.365 8.365 8.470 -0.105 RESID 102 (G): N 108.300 108.300 115.175 -6.875 RESID 102 (G): C 171.241 171.241 172.478 -1.237 RESID 102 (G): CA 44.972 44.972 43.276 1.696 RESID 102 (G): H 8.271 8.271 8.626 -0.355 RESID 103 (A): N 120.836 120.836 124.474 -3.638 RESID 103 (A): C 175.614 175.614 175.784 -0.170 RESID 103 (A): CA 49.833 49.833 52.165 -2.332 RESID 103 (A): CB 21.718 21.718 21.228 0.490 RESID 103 (A): H 9.048 9.048 8.034 1.014 RESID 104 (G): N 107.477 107.477 110.319 -2.842 RESID 104 (G): C 171.832 171.832 172.646 -0.814 RESID 104 (G): CA 46.479 46.479 45.559 0.920 RESID 104 (G): H 8.661 8.661 8.264 0.397 RESID 105 (I): N 118.575 118.575 120.221 -1.646 RESID 105 (I): C 172.275 172.275 174.084 -1.809 RESID 105 (I): CA 57.348 57.348 60.467 -3.119 RESID 105 (I): CB 41.652 41.652 41.928 -0.276 RESID 105 (I): H 9.020 9.020 8.498 0.522 RESID 106 (N): N 123.879 123.879 125.557 -1.678 RESID 106 (N): C 171.418 171.418 174.050 -2.632 RESID 106 (N): CA 51.584 51.584 51.969 -0.385 RESID 106 (N): CB 40.854 40.854 40.522 0.332 RESID 106 (N): H 9.659 9.659 8.553 1.106 RESID 107 (Y): N 125.744 125.744 127.408 -1.664 RESID 107 (Y): C 173.073 173.073 174.926 -1.853 RESID 107 (Y): CA 54.504 54.504 57.928 -3.424 RESID 107 (Y): CB 40.854 40.854 39.852 1.002 RESID 107 (Y): H 8.273 8.273 8.683 -0.410 RESID 108 (T): N 119.337 119.337 124.452 -5.115 RESID 108 (T): C 172.457 172.457 173.254 -0.797 RESID 108 (T): CA 60.452 60.452 61.237 -0.785 RESID 108 (T): CB 69.319 69.319 70.909 -1.590 RESID 108 (T): H 8.446 8.446 8.690 -0.244 RESID 109 (T): N 118.655 118.655 119.148 -0.493 RESID 109 (T): C 171.625 171.625 172.997 -1.372 RESID 109 (T): CA 56.810 56.810 60.802 -3.992 RESID 109 (T): H 7.548 7.548 8.413 -0.865 RESID 112 (D): N 116.796 116.796 123.052 -6.256 RESID 112 (D): C 175.490 175.490 173.695 1.795 RESID 112 (D): CA 53.884 53.884 54.246 -0.362 RESID 112 (D): CB 37.662 37.662 41.527 -3.865 RESID 112 (D): H 8.995 8.995 8.918 0.077 RESID 113 (N): N 117.801 117.801 119.353 -1.552 RESID 113 (N): C 175.702 175.702 174.888 0.814 RESID 113 (N): CA 50.736 50.736 52.759 -2.023 RESID 113 (N): CB 39.348 39.348 41.758 -2.410 RESID 113 (N): H 8.410 8.410 7.587 0.823 RESID 114 (G): N 107.744 107.744 109.699 -1.955 RESID 114 (G): C 171.979 171.979 175.149 -3.170 RESID 114 (G): CA 44.794 44.794 45.685 -0.891 RESID 114 (G): H 8.557 8.557 8.467 0.090 RESID 115 (F): N 119.554 119.554 121.175 -1.621 RESID 115 (F): C 176.192 176.192 174.144 2.048 RESID 115 (F): CA 57.490 57.490 58.251 -0.761 RESID 115 (F): CB 39.081 39.081 39.198 -0.117 RESID 115 (F): H 8.607 8.607 7.967 0.640 RESID 116 (N): N 120.356 120.356 117.670 2.686 RESID 116 (N): C 175.407 175.407 175.363 0.044 RESID 116 (N): CA 50.071 50.071 52.667 -2.596 RESID 116 (N): CB 37.041 37.041 40.516 -3.475 RESID 116 (N): H 8.240 8.240 8.425 -0.185 RESID 117 (D): N 117.610 117.610 120.462 -2.852 RESID 117 (D): C 178.298 178.298 178.532 -0.234 RESID 117 (D): CA 57.348 57.348 58.485 -1.137 RESID 117 (D): CB 38.548 38.548 41.035 -2.487 RESID 117 (D): H 8.460 8.460 8.713 -0.253 RESID 118 (H): N 118.493 118.493 116.784 1.709 RESID 118 (H): C 177.821 177.821 177.352 0.469 RESID 118 (H): CA 56.766 56.766 58.931 -2.165 RESID 118 (H): CB 26.727 26.727 29.998 -3.271 RESID 118 (H): H 8.185 8.185 8.371 -0.186 RESID 119 (G): N 107.937 107.937 106.696 1.241 RESID 119 (G): C 175.082 175.082 176.108 -1.026 RESID 119 (G): CA 46.612 46.612 46.947 -0.335 RESID 119 (G): H 8.788 8.788 8.559 0.229 RESID 120 (K): N 122.898 122.898 122.128 0.770 RESID 120 (K): C 181.612 181.612 178.998 2.614 RESID 120 (K): CA 58.717 58.717 59.724 -1.007 RESID 120 (K): CB 30.656 30.656 32.569 -1.913 RESID 120 (K): H 8.890 8.890 8.574 0.316 RESID 121 (E): N 120.995 120.995 117.317 3.678 RESID 121 (E): C 177.327 177.327 176.996 0.331 RESID 121 (E): CA 57.653 57.653 58.217 -0.564 RESID 121 (E): CB 27.730 27.730 29.495 -1.765 RESID 121 (E): H 8.234 8.234 7.913 0.321 RESID 122 (A): N 119.811 119.811 119.571 0.240 RESID 122 (A): C 176.500 176.500 177.403 -0.903 RESID 122 (A): CA 51.042 51.042 51.126 -0.083 RESID 122 (A): CB 16.710 16.710 19.208 -2.498 RESID 122 (A): H 7.259 7.259 7.251 0.008 RESID 123 (G): N 103.863 103.863 108.013 -4.150 RESID 123 (G): C 175.082 175.082 174.787 0.295 RESID 123 (G): CA 44.264 44.264 45.809 -1.545 RESID 123 (G): H 7.745 7.745 7.700 0.045 RESID 124 (L): N 123.722 123.722 121.664 2.058 RESID 124 (L): C 176.293 176.293 176.090 0.203 RESID 124 (L): CA 53.269 53.269 53.894 -0.625 RESID 124 (L): CB 38.016 38.016 41.038 -3.022 RESID 124 (L): H 7.461 7.461 8.144 -0.683 RESID 125 (S): N 114.112 114.112 116.442 -2.330 RESID 125 (S): C 173.250 173.250 173.211 0.039 RESID 125 (S): CA 57.259 57.259 59.106 -1.847 RESID 125 (S): CB 65.684 65.684 63.398 2.286 RESID 125 (S): H 8.809 8.809 8.278 0.531 RESID 126 (D): N 117.817 117.817 121.417 -3.600 RESID 126 (D): C 174.107 174.107 175.693 -1.586 RESID 126 (D): CA 54.593 54.593 53.507 1.086 RESID 126 (D): CB 38.726 38.726 40.005 -1.279 RESID 126 (D): H 9.035 9.035 8.641 0.394 RESID 127 (L): N 120.160 120.160 118.401 1.759 RESID 127 (L): C 176.726 176.726 176.684 0.042 RESID 127 (L): CA 54.371 54.371 55.603 -1.232 RESID 127 (L): CB 40.322 40.322 43.083 -2.761 RESID 127 (L): H 8.109 8.109 7.696 0.413 RESID 128 (S): N 120.909 120.909 113.757 7.152 RESID 128 (S): C 172.038 172.038 173.419 -1.381 RESID 128 (S): CA 57.120 57.120 61.570 -4.450 RESID 128 (S): CB 64.353 64.353 63.135 1.218 RESID 128 (S): H 9.499 9.499 8.304 1.195 RESID 129 (L): N 122.260 122.260 121.251 1.009 RESID 129 (L): C 176.411 176.411 176.064 0.347 RESID 129 (L): CA 53.839 53.839 53.541 0.298 RESID 129 (L): CB 42.539 42.539 45.321 -2.782 RESID 129 (L): H 8.182 8.182 8.247 -0.065 RESID 130 (K): N 122.490 122.490 122.351 0.139 RESID 130 (K): C 176.754 176.754 176.188 0.566 RESID 130 (K): CA 55.042 55.042 55.221 -0.179 RESID 130 (K): CB 32.518 32.518 33.923 -1.405 RESID 130 (K): H 7.536 7.536 8.505 -0.969 RESID 131 (D): N 123.217 123.217 118.883 4.334 RESID 131 (D): C 175.998 175.998 175.753 0.245 RESID 131 (D): CA 54.460 54.460 55.423 -0.963 RESID 131 (D): CB 40.233 40.233 41.534 -1.301 RESID 131 (D): H 8.782 8.782 8.462 0.320 RESID 132 (S): N 115.445 115.445 114.635 0.810 RESID 132 (S): C 171.920 171.920 172.894 -0.974 RESID 132 (S): CA 55.790 55.790 57.660 -1.870 RESID 132 (S): CB 64.087 64.087 64.262 -0.175 RESID 132 (S): H 9.016 9.016 8.427 0.589 RESID 133 (W): N 124.389 124.389 125.105 -0.716 RESID 133 (W): C 178.243 178.243 175.021 3.222 RESID 133 (W): CA 55.309 55.309 54.502 0.807 RESID 133 (W): CB 31.401 31.401 30.332 1.069 RESID 133 (W): H 7.896 7.896 7.910 -0.014 RESID 134 (G): N 107.658 107.658 110.135 -2.477 RESID 134 (G): C 171.123 171.123 171.993 -0.870 RESID 134 (G): CA 44.750 44.750 44.944 -0.194 RESID 134 (G): H 8.896 8.896 8.472 0.424 RESID 135 (A): N 122.244 122.244 121.812 0.432 RESID 135 (A): C 174.875 174.875 175.888 -1.013 RESID 135 (A): CA 51.141 51.141 51.077 0.064 RESID 135 (A): CB 19.306 19.306 20.892 -1.586 RESID 135 (A): H 8.946 8.946 8.276 0.670 RESID 136 (A): N 118.579 118.579 122.683 -4.104 RESID 136 (A): C 175.434 175.434 176.482 -1.048 RESID 136 (A): CA 49.494 49.494 50.426 -0.932 RESID 136 (A): CB 23.207 23.207 21.503 1.704 RESID 136 (A): H 8.111 8.111 8.298 -0.187 RESID 137 (G): N 105.005 105.005 106.610 -1.605 RESID 137 (G): C 171.300 171.300 172.307 -1.007 RESID 137 (G): CA 43.182 43.182 45.266 -2.084 RESID 137 (G): H 8.933 8.933 8.172 0.761 RESID 138 (Q): N 115.695 115.695 120.035 -4.340 RESID 138 (Q): CA 53.263 53.263 55.171 -1.908 RESID 138 (Q): H 8.559 8.559 8.273 0.286 RESID 140 (G): N 110.307 110.307 113.800 -3.493 RESID 140 (G): C 171.329 171.329 172.194 -0.865 RESID 140 (G): CA 44.617 44.617 44.051 0.566 RESID 140 (G): H 7.936 7.936 8.819 -0.883 RESID 141 (V): N 112.233 112.233 117.490 -5.257 RESID 141 (V): C 171.979 171.979 173.696 -1.717 RESID 141 (V): CA 59.914 59.914 61.219 -1.305 RESID 141 (V): CB 33.937 33.937 35.699 -1.762 RESID 141 (V): H 8.646 8.646 8.158 0.488 RESID 142 (D): N 122.520 122.520 121.722 0.798 RESID 142 (D): C 175.259 175.259 174.079 1.180 RESID 142 (D): CA 51.711 51.711 53.079 -1.368 RESID 142 (D): CB 43.780 43.780 44.406 -0.626 RESID 142 (D): H 7.402 7.402 8.972 -1.570 RESID 143 (Y): N 122.331 122.331 125.551 -3.220 RESID 143 (Y): C 173.870 173.870 173.866 0.004 RESID 143 (Y): CA 54.948 54.948 57.654 -2.706 RESID 143 (Y): CB 40.765 40.765 42.027 -1.262 RESID 143 (Y): H 9.396 9.396 8.131 1.265 RESID 144 (L): N 130.341 130.341 128.695 1.646 RESID 144 (L): C 174.786 174.786 175.910 -1.124 RESID 144 (L): CA 55.524 55.524 53.639 1.885 RESID 144 (L): CB 40.677 40.677 41.633 -0.956 RESID 144 (L): H 8.313 8.313 8.534 -0.221 RESID 145 (I): N 124.602 124.602 124.439 0.163 RESID 145 (I): C 177.593 177.593 176.821 0.772 RESID 145 (I): CA 60.097 60.097 63.010 -2.913 RESID 145 (I): CB 36.864 36.864 37.605 -0.741 RESID 145 (I): H 8.809 8.809 8.200 0.609 RESID 146 (N): N 118.348 118.348 115.720 2.628 RESID 146 (N): CA 51.318 51.318 51.471 -0.153 RESID 146 (N): CB 36.952 36.952 40.695 -3.743 RESID 146 (N): H 8.362 8.362 8.024 0.338 RESID 147 (R): N 113.940 113.940 118.663 -4.723 RESID 147 (R): C 176.470 176.470 175.483 0.987 RESID 147 (R): CA 58.584 58.584 58.170 0.414 RESID 147 (R): CB 28.705 28.705 30.377 -1.672 RESID 147 (R): H 8.072 8.072 8.554 -0.482 RESID 148 (D): N 112.938 112.938 115.673 -2.735 RESID 148 (D): C 174.373 174.373 174.156 0.217 RESID 148 (D): CA 54.327 54.327 53.709 0.618 RESID 148 (D): CB 42.628 42.628 41.707 0.921 RESID 148 (D): H 7.668 7.668 8.283 -0.615 RESID 149 (W): N 116.148 116.148 117.874 -1.726 RESID 149 (W): C 175.574 175.574 174.596 0.978 RESID 149 (W): CA 55.486 55.486 55.343 0.143 RESID 149 (W): CB 31.720 31.720 31.963 -0.243 RESID 149 (W): H 7.788 7.788 7.431 0.357 RESID 150 (L): N 118.106 118.106 122.114 -4.008 RESID 150 (L): C 175.141 175.141 176.316 -1.175 RESID 150 (L): CA 52.155 52.155 52.874 -0.719 RESID 150 (L): CB 44.401 44.401 45.529 -1.128 RESID 150 (L): H 9.306 9.306 8.569 0.737 RESID 151 (V): N 115.211 115.211 119.916 -4.705 RESID 151 (V): C 173.524 173.524 174.411 -0.887 RESID 151 (V): CA 59.299 59.299 62.095 -2.796 RESID 151 (V): CB 33.849 33.849 33.940 -0.091 RESID 151 (V): H 9.293 9.293 8.692 0.601 RESID 152 (N): N 124.526 124.526 125.463 -0.937 RESID 152 (N): CA 51.755 51.755 53.726 -1.971 RESID 152 (N): CB 42.628 42.628 42.126 0.502 RESID 152 (N): H 8.893 8.893 8.890 0.003 RESID 153 (M): N 118.533 118.533 116.434 2.099 RESID 153 (M): C 173.987 173.987 173.369 0.618 RESID 153 (M): CA 54.017 54.017 54.409 -0.392 RESID 153 (M): CB 36.243 36.243 36.414 -0.172 RESID 153 (M): H 8.003 8.003 7.824 0.179 RESID 154 (S): N 113.225 113.225 113.914 -0.689 RESID 154 (S): C 172.120 172.120 172.956 -0.836 RESID 154 (S): CA 56.550 56.550 57.927 -1.377 RESID 154 (S): CB 64.619 64.619 64.450 0.169 RESID 154 (S): H 9.191 9.191 8.223 0.968 RESID 155 (V): N 119.543 119.543 120.609 -1.066 RESID 155 (V): C 173.973 173.973 174.857 -0.884 RESID 155 (V): CA 59.382 59.382 59.808 -0.426 RESID 155 (V): H 9.190 9.190 8.460 0.730 RESID 156 (W): N 124.596 124.596 119.526 5.070 RESID 156 (W): C 175.237 175.237 175.932 -0.695 RESID 156 (W): CA 53.263 53.263 58.027 -4.764 RESID 156 (W): CB 33.228 33.228 32.090 1.138 RESID 156 (W): H 9.883 9.883 8.608 1.275 RESID 160 (I): N 123.211 123.211 118.242 4.969 RESID 160 (I): C 173.545 173.545 174.551 -1.006 RESID 160 (I): CA 60.269 60.269 60.169 0.100 RESID 160 (I): H 7.948 7.948 8.273 -0.325 RESID 161 (D): N 128.357 128.357 126.745 1.612 RESID 161 (D): CA 52.421 52.421 54.365 -1.944 RESID 161 (D): CB 41.830 41.830 41.061 0.769 RESID 161 (D): H 8.302 8.302 8.475 -0.173 RESID 162 (T): N 117.472 117.472 118.094 -0.622 RESID 162 (T): CA 57.259 57.259 60.803 -3.543 RESID 162 (T): CB 68.167 68.167 70.759 -2.592 RESID 162 (T): H 8.788 8.788 8.176 0.612 RESID 163 (T): N 120.189 120.189 120.130 0.059 RESID 163 (T): CA 60.629 60.629 61.697 -1.067 RESID 163 (T): CB 68.278 68.278 69.565 -1.287 RESID 163 (T): H 8.429 8.429 8.951 -0.522 RESID 164 (A): N 127.991 127.991 126.220 1.771 RESID 164 (A): C 174.993 174.993 175.633 -0.640 RESID 164 (A): CA 49.190 49.190 50.403 -1.213 RESID 164 (A): CB 18.951 18.951 22.266 -3.315 RESID 164 (A): H 9.428 9.428 8.528 0.900 RESID 165 (N): N 122.214 122.214 123.581 -1.367 RESID 165 (N): C 173.047 173.047 173.118 -0.071 RESID 165 (N): CA 51.141 51.141 52.542 -1.401 RESID 165 (N): CB 40.056 40.056 41.295 -1.239 RESID 165 (N): H 9.216 9.216 8.404 0.812 RESID 166 (Y): N 116.330 116.330 118.999 -2.669 RESID 166 (Y): C 172.260 172.260 174.223 -1.963 RESID 166 (Y): CA 55.397 55.397 54.780 0.617 RESID 166 (Y): CB 37.662 37.662 39.733 -2.071 RESID 166 (Y): H 7.816 7.816 7.503 0.313 RESID 167 (K): N 117.734 117.734 123.606 -5.872 RESID 167 (K): C 174.760 174.760 175.102 -0.342 RESID 167 (K): CA 53.751 53.751 55.849 -2.098 RESID 167 (K): CB 34.381 34.381 33.206 1.175 RESID 167 (K): H 9.100 9.100 8.638 0.462 RESID 168 (L): N 121.623 121.623 129.080 -7.457 RESID 168 (L): C 177.877 177.877 177.469 0.408 RESID 168 (L): CA 52.509 52.509 54.899 -2.390 RESID 168 (L): CB 42.894 42.894 42.592 0.302 RESID 168 (L): H 8.372 8.372 8.765 -0.393 RESID 169 (G): N 119.264 119.264 114.154 5.110 RESID 169 (G): C 175.602 175.602 174.838 0.764 RESID 169 (G): CA 46.257 46.257 44.777 1.480 RESID 169 (G): H 9.603 9.603 8.518 1.085 RESID 170 (G): N 104.659 104.659 107.001 -2.342 RESID 170 (G): C 172.570 172.570 173.215 -0.645 RESID 170 (G): CA 44.040 44.040 45.187 -1.147 RESID 170 (G): H 8.381 8.381 8.289 0.092 RESID 171 (A): N 123.570 123.570 122.045 1.525 RESID 171 (A): C 177.569 177.569 175.780 1.789 RESID 171 (A): CA 49.893 49.893 50.938 -1.045 RESID 171 (A): CB 18.330 18.330 21.518 -3.188 RESID 171 (A): H 7.650 7.650 7.808 -0.158 RESID 172 (Q): N 124.057 124.057 121.050 3.007 RESID 172 (Q): C 174.869 174.869 175.328 -0.459 RESID 172 (Q): CA 56.018 56.018 55.156 0.862 RESID 172 (Q): CB 28.173 28.173 28.697 -0.524 RESID 172 (Q): H 8.840 8.840 8.598 0.242 RESID 173 (Q): N 124.328 124.328 124.420 -0.092 RESID 173 (Q): C 174.953 174.953 173.772 1.181 RESID 173 (Q): CA 52.155 52.155 55.087 -2.932 RESID 173 (Q): CB 29.415 29.415 30.425 -1.010 RESID 173 (Q): H 9.023 9.023 8.464 0.559 RESID 174 (H): N 115.629 115.629 114.460 1.169 RESID 174 (H): C 173.103 173.103 173.002 0.101 RESID 174 (H): CA 53.446 53.446 54.482 -1.036 RESID 174 (H): CB 29.681 29.681 30.887 -1.206 RESID 174 (H): H 8.227 8.227 7.850 0.377 RESID 175 (D): N 120.615 120.615 123.931 -3.316 RESID 175 (D): C 175.013 175.013 174.714 0.299 RESID 175 (D): CA 52.731 52.731 53.275 -0.544 RESID 175 (D): CB 45.111 45.111 43.325 1.786 RESID 175 (D): H 8.964 8.964 8.745 0.219 RESID 176 (S): N 118.175 118.175 117.644 0.531 RESID 176 (S): C 173.496 173.496 174.717 -1.221 RESID 176 (S): CA 57.697 57.697 58.159 -0.462 RESID 176 (S): CB 62.757 62.757 63.942 -1.185 RESID 176 (S): H 9.137 9.137 8.447 0.690 RESID 177 (V): N 123.737 123.737 124.784 -1.047 RESID 177 (V): C 173.398 173.398 174.670 -1.272 RESID 177 (V): CA 60.277 60.277 61.640 -1.363 RESID 177 (V): CB 32.518 32.518 34.323 -1.805 RESID 177 (V): H 8.492 8.492 8.862 -0.370 RESID 178 (R): N 127.628 127.628 125.105 2.523 RESID 178 (R): C 175.097 175.097 175.101 -0.004 RESID 178 (R): CA 54.017 54.017 55.144 -1.127 RESID 178 (R): CB 29.149 29.149 30.626 -1.477 RESID 178 (R): H 8.513 8.513 8.350 0.163 RESID 182 (W): N 115.616 115.616 119.277 -3.661 RESID 182 (W): C 176.613 176.613 174.467 2.146 RESID 182 (W): CA 55.228 55.228 57.122 -1.894 RESID 182 (W): CB 31.809 31.809 31.230 0.579 RESID 182 (W): H 7.491 7.491 8.414 -0.923 RESID 183 (V): N 121.618 121.618 124.324 -2.706 RESID 183 (V): CA 58.628 58.628 60.400 -1.772 RESID 183 (V): CB 32.696 32.696 35.593 -2.897 RESID 183 (V): H 9.372 9.372 8.799 0.573 RESID 185 (M): N 129.032 129.032 121.507 7.525 RESID 185 (M): C 172.186 172.186 173.751 -1.565 RESID 185 (M): CA 53.091 53.091 54.684 -1.593 RESID 185 (M): CB 33.405 33.405 36.688 -3.283 RESID 185 (M): H 9.615 9.615 8.610 1.005 RESID 186 (F): N 124.085 124.085 121.208 2.877 RESID 186 (F): C 174.816 174.816 175.168 -0.352 RESID 186 (F): CA 55.131 55.131 57.059 -1.928 RESID 186 (F): CB 40.588 40.588 41.532 -0.944 RESID 186 (F): H 7.976 7.976 8.734 -0.758 RESID 187 (S): N 116.369 116.369 116.100 0.269 RESID 187 (S): C 171.305 171.305 172.282 -0.977 RESID 187 (S): CA 57.348 57.348 57.438 -0.090 RESID 187 (S): CB 66.127 66.127 65.664 0.463 RESID 187 (S): H 9.355 9.355 9.023 0.332 RESID 188 (A): N 119.248 119.248 127.757 -8.509 RESID 188 (A): C 175.996 175.996 175.771 0.225 RESID 188 (A): CA 49.085 49.085 50.584 -1.499 RESID 188 (A): CB 21.079 21.079 21.352 -0.272 RESID 188 (A): H 8.300 8.300 8.353 -0.053 RESID 189 (G): N 104.914 104.914 111.245 -6.331 RESID 189 (G): C 170.650 170.650 173.065 -2.415 RESID 189 (G): CA 44.046 44.046 44.412 -0.366 RESID 189 (G): H 9.235 9.235 7.953 1.282 RESID 190 (Y): N 121.149 121.149 124.875 -3.726 RESID 190 (Y): C 173.608 173.608 174.964 -1.356 RESID 190 (Y): CA 55.131 55.131 55.363 -0.232 RESID 190 (Y): CB 42.362 42.362 41.644 0.718 RESID 190 (Y): H 8.865 8.865 8.445 0.420 RESID 191 (R): N 125.697 125.697 126.234 -0.537 RESID 191 (R): CA 53.529 53.529 56.248 -2.719 RESID 191 (R): CB 29.947 29.947 30.146 -0.199 RESID 191 (R): H 7.469 7.469 7.505 -0.036 N HA C CA CB H RESID 3 (E): -5.308 ----- -0.193 -2.554 -3.078 -1.152 RESID 4 (A): -2.804 ----- 1.147 -0.575 0.034 0.096 RESID 5 (G): 3.278 ----- -1.120 -0.995 ----- 1.413 RESID 6 (E): 1.711 ----- -0.611 0.083 0.865 0.064 RESID 7 (F): -1.001 ----- 0.236 -1.531 1.312 0.241 RESID 8 (F): -4.826 ----- -2.680 -0.150 -2.206 -0.573 RESID 9 (M): 0.149 ----- -0.092 -2.475 0.945 -0.517 RESID 10 (R): -4.359 ----- 1.093 -1.431 -3.594 -0.117 RESID 11 (A): -3.857 ----- 0.488 -1.611 -0.895 0.678 RESID 12 (G): -1.831 ----- 0.239 -0.415 ----- -0.056 RESID 13 (S): 3.008 ----- 0.002 -1.306 -0.978 0.389 RESID 14 (A): -2.373 ----- ----- -2.140 -1.299 0.764 RESID 15 (T): 4.827 ----- 2.077 0.166 0.192 1.356 RESID 16 (V): 1.760 ----- -1.199 0.129 -3.325 0.433 RESID 17 (R): 2.493 ----- -1.835 -1.959 0.038 0.532 RESID 19 (T): 1.146 ----- ----- 0.175 -1.381 -0.135 RESID 20 (E): 3.129 ----- 0.148 -2.243 -1.037 0.053 RESID 21 (G): 2.923 ----- 0.374 -0.777 ----- 0.114 RESID 22 (A): -2.698 ----- 0.573 -1.375 -1.740 -0.331 RESID 23 (G): 0.969 ----- 1.408 -0.750 ----- 0.196 RESID 24 (G): 0.592 ----- 1.674 -1.310 ----- 0.283 RESID 25 (T): 1.840 ----- 0.160 -0.838 -1.590 -0.275 RESID 26 (L): 2.845 ----- 1.305 -0.863 -2.387 0.217 RESID 27 (G): 1.203 ----- 0.867 -0.261 ----- -0.052 RESID 28 (S): 1.589 ----- ----- -0.032 -2.474 0.595 RESID 29 (L): 1.989 ----- 1.512 -1.214 -1.101 -0.476 RESID 30 (G): 1.249 ----- -0.317 -0.089 ----- -0.209 RESID 31 (G): 0.505 ----- -0.165 -0.382 ----- 0.429 RESID 32 (F): -4.259 ----- -0.436 -2.885 -1.131 0.144 RESID 33 (S): 2.145 ----- 0.321 -2.475 0.735 1.489 RESID 34 (V): 5.230 ----- ----- -0.363 -1.982 0.496 RESID 35 (T): 1.107 ----- ----- -1.063 -0.780 -0.410 RESID 36 (N): -6.626 ----- ----- -1.459 -0.163 -0.052 RESID 37 (N): -1.568 ----- ----- 1.815 4.968 0.834 RESID 38 (T): 9.087 ----- ----- -1.194 -0.020 -0.042 RESID 40 (L): -1.852 ----- ----- -0.106 -1.780 -1.506 RESID 41 (G): -3.633 ----- -1.446 -1.684 ----- 0.309 RESID 42 (L): -0.293 ----- 0.441 -1.758 0.313 0.293 RESID 43 (T): -5.826 ----- 1.152 -3.374 -1.510 0.052 RESID 44 (F): -6.313 ----- -0.714 -1.115 -2.717 -0.291 RESID 45 (T): 1.014 ----- -1.388 -1.381 -3.331 -0.967 RESID 46 (Y): -4.020 ----- 0.459 -2.048 1.049 0.039 RESID 47 (M): -2.984 ----- -0.504 -4.093 -7.273 -0.506 RESID 48 (A): 0.082 ----- 1.549 -1.252 -1.811 -0.078 RESID 49 (T): -5.081 ----- -1.143 -4.793 2.541 0.166 RESID 50 (D): -7.236 ----- 0.476 0.370 -0.975 0.077 RESID 51 (N): -3.511 ----- -2.360 -0.268 2.036 -0.540 RESID 52 (I): 7.394 ----- 0.300 0.721 -2.875 0.378 RESID 53 (G): 2.060 ----- -1.986 -0.960 ----- -0.078 RESID 54 (V): -1.924 ----- -0.647 -1.445 -1.326 0.060 RESID 55 (E): 1.427 ----- -0.505 -1.586 0.272 0.231 RESID 56 (L): 6.791 ----- -0.502 -2.357 -0.256 0.772 RESID 57 (L): 4.522 ----- 0.182 0.073 -2.948 0.311 RESID 58 (A): 0.181 ----- -2.556 -1.973 -1.179 1.145 RESID 59 (A): -7.832 ----- -0.062 -2.179 -1.675 -1.211 RESID 60 (T): -9.983 ----- -2.375 -2.735 -5.391 -0.826 RESID 62 (F): 5.864 ----- 0.216 -0.104 0.526 0.816 RESID 63 (R): -4.759 ----- -0.493 -2.459 -0.966 -1.116 RESID 64 (H): -0.383 ----- ----- -3.315 ----- 0.027 RESID 66 (I): 3.461 ----- 0.823 -1.748 -1.258 0.888 RESID 67 (G): 2.633 ----- -1.006 -0.904 ----- 0.519 RESID 68 (T): -9.440 ----- -0.407 -3.706 2.021 -1.000 RESID 69 (R): 1.034 ----- 0.714 -0.314 -1.437 0.073 RESID 70 (A): -0.251 ----- 0.955 -0.202 -0.870 -0.276 RESID 71 (T): -5.287 ----- 1.278 -2.309 1.163 -0.392 RESID 72 (G): 0.547 ----- 0.489 -1.621 ----- 0.837 RESID 73 (D): -0.742 ----- 2.344 -1.280 -2.635 0.453 RESID 74 (I): 2.159 ----- 1.687 -1.386 2.699 1.985 RESID 75 (A): -10.391 ----- ----- -1.898 0.879 0.107 RESID 76 (T): 2.423 ----- 0.475 -0.203 -1.799 0.713 RESID 77 (V): 4.179 ----- 0.461 -2.270 -0.541 0.540 RESID 78 (H): -4.284 ----- -0.368 -4.598 0.090 -0.958 RESID 79 (H): -11.175 ----- 0.685 0.014 1.395 -0.436 RESID 80 (L): -6.329 ----- 1.579 -1.393 3.784 0.276 RESID 83 (T): -2.255 ----- -1.667 0.370 0.155 -0.739 RESID 84 (L): 1.971 ----- -0.891 -2.323 0.750 0.537 RESID 85 (M): -1.133 ----- 1.897 -1.843 -2.444 0.531 RESID 86 (A): 1.393 ----- 0.274 -0.438 -3.020 0.639 RESID 87 (Q): -5.169 ----- 0.779 -2.147 3.236 0.619 RESID 88 (W): -6.792 ----- 1.384 -1.078 -3.442 0.059 RESID 89 (Y): 3.642 ----- 2.809 -0.563 ----- 1.432 RESID 90 (F): -5.149 ----- 1.376 0.696 -0.951 0.303 RESID 91 (G): -1.353 ----- -0.190 -1.524 ----- 1.576 RESID 92 (D): 0.506 ----- 0.488 -3.122 -0.220 0.121 RESID 93 (A): -2.901 ----- 1.949 0.772 -0.691 0.602 RESID 94 (S): 2.864 ----- 0.631 -1.344 -0.791 0.572 RESID 95 (S): 5.647 ----- ----- 1.931 -2.060 0.688 RESID 96 (K): 0.911 ----- ----- -3.306 -0.888 0.216 RESID 97 (F): 4.289 ----- ----- -1.286 0.756 0.495 RESID 98 (R): 2.138 ----- -0.992 -0.766 -1.540 0.125 RESID 100 (Y): -6.179 ----- -1.232 -1.815 0.463 0.297 RESID 101 (V): -16.485 ----- -1.781 -4.396 2.648 -0.105 RESID 102 (G): -6.875 ----- -1.237 1.696 ----- -0.355 RESID 103 (A): -3.638 ----- -0.170 -2.332 0.490 1.014 RESID 104 (G): -2.842 ----- -0.814 0.920 ----- 0.397 RESID 105 (I): -1.646 ----- -1.809 -3.119 -0.276 0.522 RESID 106 (N): -1.678 ----- -2.632 -0.385 0.332 1.106 RESID 107 (Y): -1.664 ----- -1.853 -3.424 1.002 -0.410 RESID 108 (T): -5.115 ----- -0.797 -0.785 -1.590 -0.244 RESID 109 (T): -0.493 ----- -1.372 -3.992 ----- -0.865 RESID 112 (D): -6.256 ----- 1.795 -0.362 -3.865 0.077 RESID 113 (N): -1.552 ----- 0.814 -2.023 -2.410 0.823 RESID 114 (G): -1.955 ----- -3.170 -0.891 ----- 0.090 RESID 115 (F): -1.621 ----- 2.048 -0.761 -0.117 0.640 RESID 116 (N): 2.686 ----- 0.044 -2.596 -3.475 -0.185 RESID 117 (D): -2.852 ----- -0.234 -1.137 -2.487 -0.253 RESID 118 (H): 1.709 ----- 0.469 -2.165 -3.271 -0.186 RESID 119 (G): 1.241 ----- -1.026 -0.335 ----- 0.229 RESID 120 (K): 0.770 ----- 2.614 -1.007 -1.913 0.316 RESID 121 (E): 3.678 ----- 0.331 -0.564 -1.765 0.321 RESID 122 (A): 0.240 ----- -0.903 -0.083 -2.498 0.008 RESID 123 (G): -4.150 ----- 0.295 -1.545 ----- 0.045 RESID 124 (L): 2.058 ----- 0.203 -0.625 -3.022 -0.683 RESID 125 (S): -2.330 ----- 0.039 -1.847 2.286 0.531 RESID 126 (D): -3.600 ----- -1.586 1.086 -1.279 0.394 RESID 127 (L): 1.759 ----- 0.042 -1.232 -2.761 0.413 RESID 128 (S): 7.152 ----- -1.381 -4.450 1.218 1.195 RESID 129 (L): 1.009 ----- 0.347 0.298 -2.782 -0.065 RESID 130 (K): 0.139 ----- 0.566 -0.179 -1.405 -0.969 RESID 131 (D): 4.334 ----- 0.245 -0.963 -1.301 0.320 RESID 132 (S): 0.810 ----- -0.974 -1.870 -0.175 0.589 RESID 133 (W): -0.716 ----- 3.222 0.807 1.069 -0.014 RESID 134 (G): -2.477 ----- -0.870 -0.194 ----- 0.424 RESID 135 (A): 0.432 ----- -1.013 0.064 -1.586 0.670 RESID 136 (A): -4.104 ----- -1.048 -0.932 1.704 -0.187 RESID 137 (G): -1.605 ----- -1.007 -2.084 ----- 0.761 RESID 138 (Q): -4.340 ----- ----- -1.908 ----- 0.286 RESID 140 (G): -3.493 ----- -0.865 0.566 ----- -0.883 RESID 141 (V): -5.257 ----- -1.717 -1.305 -1.762 0.488 RESID 142 (D): 0.798 ----- 1.180 -1.368 -0.626 -1.570 RESID 143 (Y): -3.220 ----- 0.004 -2.706 -1.262 1.265 RESID 144 (L): 1.646 ----- -1.124 1.885 -0.956 -0.221 RESID 145 (I): 0.163 ----- 0.772 -2.913 -0.741 0.609 RESID 146 (N): 2.628 ----- ----- -0.153 -3.743 0.338 RESID 147 (R): -4.723 ----- 0.987 0.414 -1.672 -0.482 RESID 148 (D): -2.735 ----- 0.217 0.618 0.921 -0.615 RESID 149 (W): -1.726 ----- 0.978 0.143 -0.243 0.357 RESID 150 (L): -4.008 ----- -1.175 -0.719 -1.128 0.737 RESID 151 (V): -4.705 ----- -0.887 -2.796 -0.091 0.601 RESID 152 (N): -0.937 ----- ----- -1.971 0.502 0.003 RESID 153 (M): 2.099 ----- 0.618 -0.392 -0.172 0.179 RESID 154 (S): -0.689 ----- -0.836 -1.377 0.169 0.968 RESID 155 (V): -1.066 ----- -0.884 -0.426 ----- 0.730 RESID 156 (W): 5.070 ----- -0.695 -4.764 1.138 1.275 RESID 160 (I): 4.969 ----- -1.006 0.100 ----- -0.325 RESID 161 (D): 1.612 ----- ----- -1.944 0.769 -0.173 RESID 162 (T): -0.622 ----- ----- -3.543 -2.592 0.612 RESID 163 (T): 0.059 ----- ----- -1.067 -1.287 -0.522 RESID 164 (A): 1.771 ----- -0.640 -1.213 -3.315 0.900 RESID 165 (N): -1.367 ----- -0.071 -1.401 -1.239 0.812 RESID 166 (Y): -2.669 ----- -1.963 0.617 -2.071 0.313 RESID 167 (K): -5.872 ----- -0.342 -2.098 1.175 0.462 RESID 168 (L): -7.457 ----- 0.408 -2.390 0.302 -0.393 RESID 169 (G): 5.110 ----- 0.764 1.480 ----- 1.085 RESID 170 (G): -2.342 ----- -0.645 -1.147 ----- 0.092 RESID 171 (A): 1.525 ----- 1.789 -1.045 -3.188 -0.158 RESID 172 (Q): 3.007 ----- -0.459 0.862 -0.524 0.242 RESID 173 (Q): -0.092 ----- 1.181 -2.932 -1.010 0.559 RESID 174 (H): 1.169 ----- 0.101 -1.036 -1.206 0.377 RESID 175 (D): -3.316 ----- 0.299 -0.544 1.786 0.219 RESID 176 (S): 0.531 ----- -1.221 -0.462 -1.185 0.690 RESID 177 (V): -1.047 ----- -1.272 -1.363 -1.805 -0.370 RESID 178 (R): 2.523 ----- -0.004 -1.127 -1.477 0.163 RESID 182 (W): -3.661 ----- 2.146 -1.894 0.579 -0.923 RESID 183 (V): -2.706 ----- ----- -1.772 -2.897 0.573 RESID 185 (M): 7.525 ----- -1.565 -1.593 -3.283 1.005 RESID 186 (F): 2.877 ----- -0.352 -1.928 -0.944 -0.758 RESID 187 (S): 0.269 ----- -0.977 -0.090 0.463 0.332 RESID 188 (A): -8.509 ----- 0.225 -1.499 -0.272 -0.053 RESID 189 (G): -6.331 ----- -2.415 -0.366 ----- 1.282 RESID 190 (Y): -3.726 ----- -1.356 -0.232 0.718 0.420 RESID 191 (R): -0.537 ----- ----- -2.719 -0.199 -0.036 DATA CS_STAT_INFO N RMS: 4.043 ppm Count: 173 Average Difference: 0.874 +/- 3.959 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: 1.240 ppm Count: 151 Average Difference: 0.115 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.803 ppm Count: 173 Average Difference: 1.225 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 2.002 ppm Count: 143 Average Difference: 0.858 +/- 1.815 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 173 Average Difference: -0.188 +/- 0.612 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 122.709 -3.495 RESID 2 (H): C 171.081 171.081 174.469 -3.388 RESID 2 (H): CA 52.288 52.288 56.151 -3.863 RESID 2 (H): CB 23.296 23.296 28.049 -4.753 RESID 2 (H): H 8.422 8.422 8.617 -0.195 RESID 3 (E): N 113.500 113.500 121.614 -8.114 RESID 3 (E): C 174.619 174.619 174.834 -0.215 RESID 3 (E): CA 53.662 53.662 55.671 -2.009 RESID 3 (E): CB 29.415 29.415 31.620 -2.205 RESID 3 (E): H 6.642 6.642 8.073 -1.431 RESID 4 (A): N 120.680 120.680 123.337 -2.657 RESID 4 (A): C 178.439 178.439 177.504 0.935 RESID 4 (A): CA 52.376 52.376 52.757 -0.381 RESID 4 (A): CB 17.443 17.443 17.590 -0.147 RESID 4 (A): H 8.701 8.701 8.443 0.258 RESID 5 (G): N 112.786 112.786 109.202 3.584 RESID 5 (G): C 173.309 173.309 174.318 -1.009 RESID 5 (G): CA 43.553 43.553 45.044 -1.491 RESID 5 (G): H 9.294 9.294 8.016 1.278 RESID 6 (E): N 121.755 121.755 119.281 2.474 RESID 6 (E): C 173.693 173.693 175.185 -1.492 RESID 6 (E): CA 56.018 56.018 56.073 -0.055 RESID 6 (E): CB 31.188 31.188 30.471 0.717 RESID 6 (E): H 7.955 7.955 8.065 -0.110 RESID 7 (F): N 124.802 124.802 121.733 3.069 RESID 7 (F): C 174.039 174.039 173.716 0.323 RESID 7 (F): CA 54.333 54.333 55.940 -1.607 RESID 7 (F): CB 41.741 41.741 41.748 -0.007 RESID 7 (F): H 8.648 8.648 8.166 0.482 RESID 8 (F): N 121.132 121.132 124.191 -3.059 RESID 8 (F): C 171.861 171.861 174.398 -2.537 RESID 8 (F): CA 54.549 54.549 55.832 -1.283 RESID 8 (F): CB 40.677 40.677 43.585 -2.908 RESID 8 (F): H 8.574 8.574 9.206 -0.632 RESID 9 (M): N 120.391 120.391 119.105 1.286 RESID 9 (M): C 174.166 174.166 174.583 -0.417 RESID 9 (M): CA 52.199 52.199 55.461 -3.262 RESID 9 (M): CB 37.307 37.307 36.935 0.372 RESID 9 (M): H 8.541 8.541 9.138 -0.597 RESID 10 (R): N 117.892 117.892 124.019 -6.127 RESID 10 (R): C 175.289 175.289 173.451 1.838 RESID 10 (R): CA 53.446 53.446 55.435 -1.990 RESID 10 (R): CB 31.366 31.366 35.170 -3.804 RESID 10 (R): H 8.357 8.357 8.844 -0.487 RESID 11 (A): N 119.664 119.664 121.517 -1.853 RESID 11 (A): C 176.057 176.057 177.321 -1.264 RESID 11 (A): CA 49.632 49.632 51.273 -1.641 RESID 11 (A): CB 21.518 21.518 19.780 1.738 RESID 11 (A): H 9.154 9.154 8.190 0.964 RESID 12 (G): N 106.262 106.262 110.238 -3.976 RESID 12 (G): C 172.068 172.068 173.582 -1.514 RESID 12 (G): CA 45.149 45.149 44.410 0.739 RESID 12 (G): H 8.655 8.655 8.196 0.459 RESID 13 (S): N 116.893 116.893 123.014 -6.121 RESID 13 (S): C 173.604 173.604 172.397 1.207 RESID 13 (S): CA 56.367 56.367 57.958 -1.591 RESID 13 (S): CB 64.087 64.087 64.147 -0.061 RESID 13 (S): H 8.644 8.644 7.637 1.007 RESID 14 (A): N 125.234 125.234 128.345 -3.111 RESID 14 (A): CA 49.627 49.627 50.165 -0.538 RESID 14 (A): CB 18.330 18.330 22.203 -3.873 RESID 14 (A): H 9.120 9.120 8.098 1.022 RESID 15 (T): N 121.303 121.303 121.293 0.010 RESID 15 (T): C 175.230 175.230 173.817 1.413 RESID 15 (T): CA 60.895 60.895 62.650 -1.755 RESID 15 (T): CB 70.029 70.029 69.167 0.862 RESID 15 (T): H 9.351 9.351 8.776 0.575 RESID 16 (V): N 126.781 126.781 127.413 -0.632 RESID 16 (V): C 174.432 174.432 174.802 -0.370 RESID 16 (V): CA 60.806 60.806 62.035 -1.229 RESID 16 (V): CB 30.922 30.922 32.760 -1.837 RESID 16 (V): H 9.110 9.110 8.533 0.577 RESID 17 (R): N 129.806 129.806 129.484 0.322 RESID 17 (R): C 173.440 173.440 174.908 -1.468 RESID 17 (R): CA 51.407 51.407 52.854 -1.447 RESID 17 (R): CB 30.302 30.302 30.806 -0.504 RESID 17 (R): H 9.325 9.325 8.635 0.690 RESID 19 (T): N 114.402 114.402 112.308 2.094 RESID 19 (T): CA 61.022 61.022 62.752 -1.730 RESID 19 (T): CB 69.142 69.142 68.389 0.753 RESID 19 (T): H 8.021 8.021 7.760 0.261 RESID 20 (E): N 123.598 123.598 125.629 -2.031 RESID 20 (E): C 177.007 177.007 177.448 -0.441 RESID 20 (E): CA 55.480 55.480 54.906 0.574 RESID 20 (E): CB 28.794 28.794 31.102 -2.308 RESID 20 (E): H 8.601 8.601 8.433 0.168 RESID 21 (G): N 110.237 110.237 107.391 2.846 RESID 21 (G): C 174.077 174.077 173.829 0.248 RESID 21 (G): CA 44.661 44.661 45.009 -0.348 RESID 21 (G): H 8.530 8.530 8.367 0.163 RESID 22 (A): N 123.476 123.476 121.997 1.479 RESID 22 (A): C 178.158 178.158 177.965 0.193 RESID 22 (A): CA 51.755 51.755 51.952 -0.197 RESID 22 (A): CB 17.778 17.778 18.236 -0.458 RESID 22 (A): H 8.279 8.279 8.100 0.179 RESID 23 (G): N 107.265 107.265 111.422 -4.157 RESID 23 (G): C 174.727 174.727 175.497 -0.770 RESID 23 (G): CA 44.440 44.440 45.116 -0.676 RESID 23 (G): H 8.452 8.452 8.618 -0.166 RESID 24 (G): N 108.306 108.306 107.731 0.575 RESID 24 (G): C 174.786 174.786 174.812 -0.026 RESID 24 (G): CA 44.440 44.440 44.870 -0.430 RESID 24 (G): H 8.221 8.221 7.728 0.493 RESID 25 (T): N 114.381 114.381 115.495 -1.114 RESID 25 (T): C 175.170 175.170 174.752 0.418 RESID 25 (T): CA 61.599 61.599 63.215 -1.617 RESID 25 (T): CB 68.521 68.521 69.084 -0.563 RESID 25 (T): H 8.213 8.213 8.250 -0.037 RESID 26 (L): N 123.038 123.038 120.233 2.805 RESID 26 (L): C 177.918 177.918 177.164 0.754 RESID 26 (L): CA 54.682 54.682 54.666 0.016 RESID 26 (L): CB 40.145 40.145 41.428 -1.284 RESID 26 (L): H 8.425 8.425 7.986 0.439 RESID 27 (G): N 108.786 108.786 113.221 -4.435 RESID 27 (G): C 175.023 175.023 174.504 0.519 RESID 27 (G): CA 44.839 44.839 45.543 -0.704 RESID 27 (G): H 8.260 8.260 8.483 -0.223 RESID 28 (S): N 116.175 116.175 113.222 2.953 RESID 28 (S): CA 58.140 58.140 57.995 0.145 RESID 28 (S): CB 62.846 62.846 63.927 -1.081 RESID 28 (S): H 8.330 8.330 8.101 0.229 RESID 29 (L): N 122.260 122.260 123.359 -1.099 RESID 29 (L): C 177.512 177.512 177.441 0.071 RESID 29 (L): CA 54.416 54.416 55.870 -1.454 RESID 29 (L): CB 40.322 40.322 41.938 -1.616 RESID 29 (L): H 8.157 8.157 7.785 0.372 RESID 30 (G): N 107.575 107.575 109.937 -2.362 RESID 30 (G): C 174.225 174.225 174.154 0.071 RESID 30 (G): CA 44.528 44.528 44.373 0.155 RESID 30 (G): H 8.144 8.144 8.477 -0.333 RESID 31 (G): N 107.996 107.996 109.303 -1.307 RESID 31 (G): C 173.664 173.664 173.291 0.373 RESID 31 (G): CA 44.218 44.218 44.892 -0.674 RESID 31 (G): H 8.044 8.044 8.141 -0.097 RESID 32 (F): N 119.248 119.248 123.256 -4.008 RESID 32 (F): C 175.495 175.495 174.732 0.763 RESID 32 (F): CA 56.373 56.373 55.267 1.106 RESID 32 (F): CB 39.258 39.258 40.551 -1.293 RESID 32 (F): H 8.181 8.181 7.541 0.640 RESID 33 (S): N 117.720 117.720 118.461 -0.741 RESID 33 (S): C 173.368 173.368 172.652 0.716 RESID 33 (S): CA 55.746 55.746 58.202 -2.456 RESID 33 (S): CB 64.265 64.265 64.589 -0.324 RESID 33 (S): H 8.771 8.771 8.804 -0.033 RESID 34 (V): N 123.007 123.007 118.397 4.610 RESID 34 (V): CA 59.426 59.426 59.733 -0.307 RESID 34 (V): CB 32.785 32.785 34.611 -1.826 RESID 34 (V): H 8.525 8.525 8.267 0.258 RESID 35 (T): N 115.459 115.459 113.195 2.264 RESID 35 (T): CA 61.200 61.200 62.625 -1.425 RESID 35 (T): CB 69.851 69.851 69.341 0.510 RESID 35 (T): H 8.147 8.147 8.298 -0.151 RESID 36 (N): N 118.274 118.274 118.908 -0.634 RESID 36 (N): CA 51.407 51.407 53.360 -1.953 RESID 36 (N): CB 38.105 38.105 39.966 -1.861 RESID 36 (N): H 8.719 8.719 8.424 0.295 RESID 37 (N): N 115.657 115.657 118.790 -3.133 RESID 37 (N): CA 54.865 54.865 53.006 1.859 RESID 37 (N): CB 44.312 44.312 40.488 3.824 RESID 37 (N): H 8.432 8.432 8.413 0.019 RESID 38 (T): N 122.444 122.444 117.000 5.444 RESID 38 (T): CA 61.288 61.288 62.691 -1.403 RESID 38 (T): CB 69.142 69.142 67.671 1.471 RESID 38 (T): H 8.095 8.095 8.479 -0.384 RESID 40 (L): N 120.457 120.457 112.229 8.228 RESID 40 (L): CA 54.327 54.327 53.965 0.362 RESID 40 (L): CB 41.218 41.218 44.742 -3.524 RESID 40 (L): H 6.902 6.902 8.018 -1.116 RESID 41 (G): N 111.223 111.223 106.092 5.131 RESID 41 (G): C 171.034 171.034 172.559 -1.525 RESID 41 (G): CA 42.843 42.843 44.995 -2.152 RESID 41 (G): H 8.978 8.978 8.194 0.783 RESID 42 (L): N 122.123 122.123 120.085 2.038 RESID 42 (L): C 175.350 175.350 175.539 -0.189 RESID 42 (L): CA 52.155 52.155 53.952 -1.797 RESID 42 (L): CB 45.377 45.377 45.533 -0.156 RESID 42 (L): H 8.679 8.679 8.430 0.249 RESID 43 (T): N 109.917 109.917 111.767 -1.850 RESID 43 (T): C 173.516 173.516 173.389 0.127 RESID 43 (T): CA 58.057 58.057 60.540 -2.483 RESID 43 (T): CB 70.029 70.029 71.322 -1.293 RESID 43 (T): H 8.792 8.792 8.499 0.293 RESID 44 (F): N 118.699 118.699 123.997 -5.298 RESID 44 (F): C 173.917 173.917 175.236 -1.319 RESID 44 (F): CA 55.480 55.480 56.300 -0.820 RESID 44 (F): CB 40.765 40.765 42.929 -2.164 RESID 44 (F): H 8.566 8.566 9.147 -0.581 RESID 45 (T): N 118.229 118.229 113.773 4.456 RESID 45 (T): C 170.886 170.886 172.657 -1.771 RESID 45 (T): CA 60.097 60.097 60.416 -0.319 RESID 45 (T): CB 68.433 68.433 72.055 -3.622 RESID 45 (T): H 7.903 7.903 9.517 -1.614 RESID 46 (Y): N 124.450 124.450 126.813 -2.363 RESID 46 (Y): C 174.254 174.254 172.808 1.446 RESID 46 (Y): CA 54.150 54.150 56.026 -1.877 RESID 46 (Y): CB 42.273 42.273 41.529 0.744 RESID 46 (Y): H 8.941 8.941 8.857 0.084 RESID 47 (M): N 123.598 123.598 123.616 -0.018 RESID 47 (M): C 175.082 175.082 174.505 0.577 RESID 47 (M): CA 50.425 50.425 53.555 -3.130 RESID 47 (M): CB 26.222 26.222 35.472 -9.250 RESID 47 (M): H 7.798 7.798 8.229 -0.431 RESID 48 (A): N 129.975 129.975 124.309 5.666 RESID 48 (A): C 178.568 178.568 176.902 1.666 RESID 48 (A): CA 53.305 53.305 53.078 0.227 RESID 48 (A): CB 17.712 17.712 20.009 -2.297 RESID 48 (A): H 8.717 8.717 8.523 0.194 RESID 49 (T): N 106.011 106.011 111.254 -5.243 RESID 49 (T): C 171.950 171.950 172.755 -0.805 RESID 49 (T): CA 57.786 57.786 62.693 -4.907 RESID 49 (T): CB 70.535 70.535 68.546 1.989 RESID 49 (T): H 8.072 8.072 8.089 -0.017 RESID 50 (D): N 114.062 114.062 122.756 -8.694 RESID 50 (D): C 175.318 175.318 175.759 -0.441 RESID 50 (D): CA 54.776 54.776 54.175 0.601 RESID 50 (D): CB 39.790 39.790 41.326 -1.536 RESID 50 (D): H 8.390 8.390 8.399 -0.009 RESID 51 (N): N 111.850 111.850 116.090 -4.240 RESID 51 (N): C 171.684 171.684 173.485 -1.801 RESID 51 (N): CA 54.416 54.416 54.446 -0.030 RESID 51 (N): CB 40.233 40.233 38.128 2.105 RESID 51 (N): H 7.887 7.887 8.576 -0.689 RESID 52 (I): N 118.929 118.929 117.186 1.743 RESID 52 (I): C 175.495 175.495 173.548 1.947 RESID 52 (I): CA 59.648 59.648 59.694 -0.046 RESID 52 (I): CB 37.484 37.484 41.107 -3.623 RESID 52 (I): H 7.707 7.707 7.597 0.110 RESID 53 (G): N 114.998 114.998 115.275 -0.277 RESID 53 (G): C 171.536 171.536 171.944 -0.408 RESID 53 (G): CA 42.932 42.932 44.793 -1.861 RESID 53 (G): H 8.678 8.678 9.008 -0.330 RESID 54 (V): N 118.327 118.327 119.531 -1.204 RESID 54 (V): C 173.309 173.309 174.460 -1.151 RESID 54 (V): CA 59.648 59.648 60.449 -0.801 RESID 54 (V): CB 32.873 32.873 34.313 -1.440 RESID 54 (V): H 8.734 8.734 8.471 0.263 RESID 55 (E): N 126.907 126.907 125.275 1.632 RESID 55 (E): C 173.575 173.575 174.433 -0.858 RESID 55 (E): CA 53.269 53.269 54.385 -1.116 RESID 55 (E): CB 34.727 34.727 33.691 1.036 RESID 55 (E): H 9.084 9.084 9.277 -0.193 RESID 56 (L): N 126.739 126.739 123.026 3.713 RESID 56 (L): C 174.786 174.786 175.372 -0.586 RESID 56 (L): CA 51.933 51.933 53.687 -1.754 RESID 56 (L): CB 45.022 45.022 46.007 -0.985 RESID 56 (L): H 9.168 9.168 9.179 -0.011 RESID 57 (L): N 127.189 127.189 125.092 2.097 RESID 57 (L): C 174.579 174.579 175.167 -0.588 RESID 57 (L): CA 53.091 53.091 54.018 -0.927 RESID 57 (L): CB 43.160 43.160 44.913 -1.753 RESID 57 (L): H 9.174 9.174 8.552 0.622 RESID 58 (A): N 125.061 125.061 126.427 -1.366 RESID 58 (A): C 172.925 172.925 175.474 -2.549 RESID 58 (A): CA 48.924 48.924 50.105 -1.181 RESID 58 (A): CB 21.079 21.079 22.513 -1.434 RESID 58 (A): H 9.435 9.435 9.171 0.264 RESID 59 (A): N 116.911 116.911 126.195 -9.284 RESID 59 (A): C 176.248 176.248 177.069 -0.821 RESID 59 (A): CA 50.071 50.071 50.678 -0.607 RESID 59 (A): CB 19.659 19.659 21.347 -1.688 RESID 59 (A): H 6.833 6.833 7.821 -0.988 RESID 60 (T): N 105.771 105.771 114.342 -8.571 RESID 60 (T): C 170.975 170.975 173.636 -2.661 RESID 60 (T): CA 59.515 59.515 61.090 -1.575 RESID 60 (T): CB 63.487 63.487 68.582 -5.095 RESID 60 (T): H 7.718 7.718 8.261 -0.543 RESID 62 (F): N 122.473 122.473 115.395 7.078 RESID 62 (F): C 174.934 174.934 174.868 0.066 RESID 62 (F): CA 56.721 56.721 57.794 -1.073 RESID 62 (F): CB 39.613 39.613 38.532 1.081 RESID 62 (F): H 8.251 8.251 8.085 0.166 RESID 63 (R): N 118.016 118.016 127.652 -9.636 RESID 63 (R): C 174.423 174.423 174.106 0.317 RESID 63 (R): CA 52.648 52.648 55.684 -3.036 RESID 63 (R): CB 31.898 31.898 33.115 -1.217 RESID 63 (R): H 7.378 7.378 8.145 -0.767 RESID 64 (H): N 120.040 120.040 120.394 -0.354 RESID 64 (H): CA 52.953 52.953 55.931 -2.978 RESID 64 (H): H 8.588 8.588 8.273 0.315 RESID 66 (I): N 122.668 122.668 123.755 -1.087 RESID 66 (I): C 175.141 175.141 174.631 0.510 RESID 66 (I): CA 57.963 57.963 59.371 -1.408 RESID 66 (I): CB 38.637 38.637 38.165 0.472 RESID 66 (I): H 8.726 8.726 8.273 0.453 RESID 67 (G): N 114.948 114.948 113.720 1.228 RESID 67 (G): C 172.570 172.570 174.222 -1.652 RESID 67 (G): CA 44.129 44.129 44.495 -0.366 RESID 67 (G): H 8.780 8.780 8.703 0.077 RESID 68 (T): N 106.079 106.079 115.103 -9.024 RESID 68 (T): C 175.574 175.574 175.756 -0.182 RESID 68 (T): CA 58.672 58.672 60.192 -1.520 RESID 68 (T): CB 71.270 71.270 70.497 0.773 RESID 68 (T): H 7.431 7.431 7.446 -0.015 RESID 69 (R): N 122.303 122.303 122.642 -0.339 RESID 69 (R): C 178.298 178.298 178.309 -0.011 RESID 69 (R): CA 58.229 58.229 58.956 -0.727 RESID 69 (R): CB 28.173 28.173 28.625 -0.452 RESID 69 (R): H 8.783 8.783 8.847 -0.064 RESID 70 (A): N 117.681 117.681 121.224 -3.543 RESID 70 (A): C 179.281 179.281 177.818 1.463 RESID 70 (A): CA 53.269 53.269 53.553 -0.284 RESID 70 (A): CB 17.975 17.975 18.492 -0.517 RESID 70 (A): H 8.262 8.262 8.195 0.067 RESID 71 (T): N 105.486 105.486 107.554 -2.068 RESID 71 (T): C 176.136 176.136 175.336 0.800 RESID 71 (T): CA 60.895 60.895 61.703 -0.808 RESID 71 (T): CB 70.383 70.383 69.228 1.155 RESID 71 (T): H 7.473 7.473 7.787 -0.314 RESID 72 (G): N 111.099 111.099 109.634 1.465 RESID 72 (G): C 175.052 175.052 173.793 1.259 RESID 72 (G): CA 44.046 44.046 44.538 -0.492 RESID 72 (G): H 8.194 8.194 7.425 0.769 RESID 73 (D): N 121.919 121.919 122.956 -1.037 RESID 73 (D): C 177.889 177.889 176.616 1.273 RESID 73 (D): CA 55.042 55.042 53.622 1.420 RESID 73 (D): CB 39.524 39.524 42.414 -2.890 RESID 73 (D): H 8.668 8.668 7.775 0.893 RESID 74 (I): N 117.113 117.113 119.813 -2.700 RESID 74 (I): C 175.013 175.013 174.086 0.927 RESID 74 (I): CA 59.914 59.914 62.127 -2.213 RESID 74 (I): CB 41.297 41.297 36.045 5.252 RESID 74 (I): H 9.327 9.327 7.401 1.926 RESID 75 (A): N 121.329 121.329 128.403 -7.074 RESID 75 (A): CA 50.425 50.425 50.849 -0.424 RESID 75 (A): CB 21.523 21.523 21.345 0.178 RESID 75 (A): H 8.086 8.086 8.039 0.047 RESID 76 (T): N 116.168 116.168 114.842 1.326 RESID 76 (T): C 173.043 173.043 174.028 -0.985 RESID 76 (T): CA 60.540 60.540 61.963 -1.423 RESID 76 (T): CB 69.674 69.674 69.628 0.046 RESID 76 (T): H 8.539 8.539 8.259 0.280 RESID 77 (V): N 117.996 117.996 115.287 2.709 RESID 77 (V): C 174.964 174.964 173.941 1.023 RESID 77 (V): CA 57.348 57.348 60.677 -3.329 RESID 77 (V): CB 34.026 34.026 35.398 -1.372 RESID 77 (V): H 8.578 8.578 8.157 0.421 RESID 78 (H): N 116.541 116.541 124.183 -7.642 RESID 78 (H): C 173.634 173.634 172.865 0.769 RESID 78 (H): CA 52.825 52.825 55.930 -3.105 RESID 78 (H): CB 29.947 29.947 32.797 -2.850 RESID 78 (H): H 7.822 7.822 8.654 -0.832 RESID 79 (H): N 113.176 113.176 118.984 -5.808 RESID 79 (H): C 173.841 173.841 172.948 0.893 RESID 79 (H): CA 54.416 54.416 54.296 0.120 RESID 79 (H): CB 34.026 34.026 31.768 2.258 RESID 79 (H): H 7.912 7.912 7.977 -0.065 RESID 80 (L): N 118.153 118.153 122.035 -3.882 RESID 80 (L): C 177.821 177.821 176.601 1.220 RESID 80 (L): CA 50.159 50.159 51.853 -1.694 RESID 80 (L): CB 46.263 46.263 43.051 3.212 RESID 80 (L): H 8.205 8.205 8.313 -0.108 RESID 83 (T): N 115.326 115.326 113.731 1.595 RESID 83 (T): C 171.362 171.362 174.168 -2.806 RESID 83 (T): CA 60.540 60.540 60.242 0.298 RESID 83 (T): CB 72.068 72.068 72.182 -0.114 RESID 83 (T): H 7.688 7.688 8.381 -0.693 RESID 84 (L): N 129.848 129.848 125.085 4.763 RESID 84 (L): C 174.373 174.373 175.590 -1.217 RESID 84 (L): CA 52.421 52.421 55.338 -2.917 RESID 84 (L): CB 44.756 44.756 43.078 1.679 RESID 84 (L): H 9.013 9.013 8.725 0.288 RESID 85 (M): N 121.374 121.374 123.219 -1.845 RESID 85 (M): C 175.407 175.407 173.586 1.821 RESID 85 (M): CA 52.421 52.421 54.444 -2.022 RESID 85 (M): CB 34.558 34.558 36.508 -1.950 RESID 85 (M): H 9.823 9.823 8.912 0.911 RESID 86 (A): N 123.689 123.689 128.083 -4.394 RESID 86 (A): C 176.205 176.205 175.651 0.554 RESID 86 (A): CA 49.805 49.805 50.735 -0.930 RESID 86 (A): CB 18.951 18.951 20.823 -1.872 RESID 86 (A): H 9.080 9.080 9.057 0.023 RESID 87 (Q): N 116.548 116.548 123.843 -7.295 RESID 87 (Q): C 175.495 175.495 174.531 0.964 RESID 87 (Q): CA 53.358 53.358 53.755 -0.397 RESID 87 (Q): CB 34.292 34.292 32.430 1.862 RESID 87 (Q): H 9.061 9.061 8.695 0.366 RESID 88 (W): N 119.609 119.609 121.663 -2.054 RESID 88 (W): C 174.727 174.727 173.559 1.168 RESID 88 (W): CA 54.954 54.954 55.226 -0.272 RESID 88 (W): CB 30.479 30.479 31.379 -0.900 RESID 88 (W): H 8.893 8.893 8.424 0.469 RESID 89 (Y): N 124.849 124.849 121.272 3.577 RESID 89 (Y): C 176.382 176.382 174.684 1.698 RESID 89 (Y): CA 55.042 55.042 57.741 -2.699 RESID 89 (Y): H 8.815 8.815 8.807 0.008 RESID 90 (F): N 122.137 122.137 126.932 -4.795 RESID 90 (F): C 176.304 176.304 174.009 2.295 RESID 90 (F): CA 57.821 57.821 58.055 -0.234 RESID 90 (F): CB 38.460 38.460 40.183 -1.723 RESID 90 (F): H 9.171 9.171 7.515 1.656 RESID 91 (G): N 108.961 108.961 112.097 -3.136 RESID 91 (G): C 172.748 172.748 172.314 0.434 RESID 91 (G): CA 44.331 44.331 45.107 -0.776 RESID 91 (G): H 9.342 9.342 7.977 1.365 RESID 92 (D): N 119.869 119.869 119.072 0.797 RESID 92 (D): C 175.968 175.968 175.244 0.724 RESID 92 (D): CA 51.622 51.622 54.251 -2.629 RESID 92 (D): CB 41.563 41.563 41.964 -0.401 RESID 92 (D): H 8.612 8.612 8.282 0.330 RESID 93 (A): N 117.665 117.665 125.801 -8.136 RESID 93 (A): C 178.748 178.748 177.279 1.469 RESID 93 (A): CA 53.180 53.180 52.819 0.361 RESID 93 (A): CB 16.911 16.911 19.475 -2.564 RESID 93 (A): H 8.673 8.673 8.806 -0.133 RESID 94 (S): N 115.062 115.062 113.442 1.620 RESID 94 (S): C 175.348 175.348 173.714 1.634 RESID 94 (S): CA 58.185 58.185 59.243 -1.058 RESID 94 (S): CB 62.757 62.757 62.572 0.185 RESID 94 (S): H 8.902 8.902 8.491 0.411 RESID 95 (S): N 120.754 120.754 115.794 4.960 RESID 95 (S): CA 58.451 58.451 57.557 0.894 RESID 95 (S): CB 62.580 62.580 63.188 -0.608 RESID 95 (S): H 7.922 7.922 8.024 -0.102 RESID 96 (K): N 120.924 120.924 122.503 -1.579 RESID 96 (K): CA 54.599 54.599 59.148 -4.549 RESID 96 (K): CB 31.366 31.366 31.709 -0.343 RESID 96 (K): H 8.555 8.555 8.591 -0.036 RESID 97 (F): N 117.773 117.773 118.081 -0.308 RESID 97 (F): CA 54.688 54.688 57.060 -2.372 RESID 97 (F): CB 40.322 40.322 40.174 0.148 RESID 97 (F): H 7.596 7.596 8.219 -0.623 RESID 98 (R): N 120.982 120.982 120.597 0.385 RESID 98 (R): C 173.047 173.047 173.899 -0.852 RESID 98 (R): CA 52.471 52.471 53.166 -0.695 RESID 98 (R): CB 31.632 31.632 33.492 -1.861 RESID 98 (R): H 8.823 8.823 9.188 -0.365 RESID 100 (Y): N 117.775 117.775 122.222 -4.447 RESID 100 (Y): C 173.047 173.047 174.173 -1.126 RESID 100 (Y): CA 54.954 54.954 57.144 -2.190 RESID 100 (Y): CB 39.524 39.524 40.494 -0.970 RESID 100 (Y): H 8.885 8.885 8.431 0.454 RESID 101 (V): N 111.744 111.744 123.680 -11.936 RESID 101 (V): C 173.457 173.457 175.138 -1.681 RESID 101 (V): CA 57.105 57.105 61.187 -4.082 RESID 101 (V): CB 34.381 34.381 31.443 2.938 RESID 101 (V): H 8.365 8.365 8.368 -0.003 RESID 102 (G): N 108.300 108.300 114.178 -5.878 RESID 102 (G): C 171.241 171.241 171.776 -0.535 RESID 102 (G): CA 44.972 44.972 43.050 1.922 RESID 102 (G): H 8.271 8.271 8.563 -0.292 RESID 103 (A): N 120.836 120.836 122.601 -1.765 RESID 103 (A): C 175.614 175.614 175.647 -0.033 RESID 103 (A): CA 49.833 49.833 52.227 -2.394 RESID 103 (A): CB 21.718 21.718 21.220 0.498 RESID 103 (A): H 9.048 9.048 8.283 0.765 RESID 104 (G): N 107.477 107.477 109.545 -2.068 RESID 104 (G): C 171.832 171.832 172.054 -0.222 RESID 104 (G): CA 46.479 46.479 46.285 0.194 RESID 104 (G): H 8.661 8.661 8.387 0.274 RESID 105 (I): N 118.575 118.575 120.606 -2.031 RESID 105 (I): C 172.275 172.275 174.082 -1.807 RESID 105 (I): CA 57.348 57.348 60.806 -3.458 RESID 105 (I): CB 41.652 41.652 41.688 -0.036 RESID 105 (I): H 9.020 9.020 8.325 0.695 RESID 106 (N): N 123.879 123.879 125.025 -1.146 RESID 106 (N): C 171.418 171.418 173.433 -2.015 RESID 106 (N): CA 51.584 51.584 51.903 -0.319 RESID 106 (N): CB 40.854 40.854 39.657 1.197 RESID 106 (N): H 9.659 9.659 8.942 0.717 RESID 107 (Y): N 125.744 125.744 121.168 4.576 RESID 107 (Y): C 173.073 173.073 173.728 -0.655 RESID 107 (Y): CA 54.504 54.504 57.955 -3.451 RESID 107 (Y): CB 40.854 40.854 41.053 -0.199 RESID 107 (Y): H 8.273 8.273 8.184 0.089 RESID 108 (T): N 119.337 119.337 116.086 3.251 RESID 108 (T): C 172.457 172.457 173.360 -0.903 RESID 108 (T): CA 60.452 60.452 60.766 -0.314 RESID 108 (T): CB 69.319 69.319 70.046 -0.727 RESID 108 (T): H 8.446 8.446 8.594 -0.148 RESID 109 (T): N 118.655 118.655 120.644 -1.989 RESID 109 (T): C 171.625 171.625 174.045 -2.420 RESID 109 (T): CA 56.810 56.810 61.490 -4.680 RESID 109 (T): H 7.548 7.548 8.393 -0.845 RESID 112 (D): N 116.796 116.796 121.482 -4.686 RESID 112 (D): C 175.490 175.490 174.742 0.748 RESID 112 (D): CA 53.884 53.884 53.621 0.263 RESID 112 (D): CB 37.662 37.662 42.797 -5.135 RESID 112 (D): H 8.995 8.995 8.453 0.542 RESID 113 (N): N 117.801 117.801 120.424 -2.623 RESID 113 (N): C 175.702 175.702 174.163 1.539 RESID 113 (N): CA 50.736 50.736 52.632 -1.896 RESID 113 (N): CB 39.348 39.348 40.100 -0.752 RESID 113 (N): H 8.410 8.410 8.424 -0.014 RESID 114 (G): N 107.744 107.744 104.641 3.103 RESID 114 (G): C 171.979 171.979 172.661 -0.682 RESID 114 (G): CA 44.794 44.794 44.556 0.238 RESID 114 (G): H 8.557 8.557 8.317 0.240 RESID 115 (F): N 119.554 119.554 118.106 1.448 RESID 115 (F): C 176.192 176.192 172.572 3.620 RESID 115 (F): CA 57.490 57.490 58.724 -1.234 RESID 115 (F): CB 39.081 39.081 38.674 0.407 RESID 115 (F): H 8.607 8.607 8.515 0.092 RESID 116 (N): N 120.356 120.356 123.309 -2.953 RESID 116 (N): C 175.407 175.407 174.499 0.908 RESID 116 (N): CA 50.071 50.071 52.343 -2.272 RESID 116 (N): CB 37.041 37.041 41.036 -3.995 RESID 116 (N): H 8.240 8.240 8.193 0.047 RESID 117 (D): N 117.610 117.610 118.355 -0.745 RESID 117 (D): C 178.298 178.298 177.866 0.432 RESID 117 (D): CA 57.348 57.348 57.735 -0.387 RESID 117 (D): CB 38.548 38.548 40.320 -1.772 RESID 117 (D): H 8.460 8.460 8.698 -0.238 RESID 118 (H): N 118.493 118.493 118.888 -0.395 RESID 118 (H): C 177.821 177.821 177.597 0.224 RESID 118 (H): CA 56.766 56.766 57.794 -1.028 RESID 118 (H): CB 26.727 26.727 30.136 -3.409 RESID 118 (H): H 8.185 8.185 8.233 -0.048 RESID 119 (G): N 107.937 107.937 106.743 1.194 RESID 119 (G): C 175.082 175.082 176.185 -1.103 RESID 119 (G): CA 46.612 46.612 46.965 -0.353 RESID 119 (G): H 8.788 8.788 8.484 0.304 RESID 120 (K): N 122.898 122.898 122.489 0.409 RESID 120 (K): C 181.612 181.612 179.784 1.828 RESID 120 (K): CA 58.717 58.717 59.266 -0.549 RESID 120 (K): CB 30.656 30.656 32.493 -1.837 RESID 120 (K): H 8.890 8.890 8.487 0.403 RESID 121 (E): N 120.995 120.995 118.615 2.380 RESID 121 (E): C 177.327 177.327 177.074 0.253 RESID 121 (E): CA 57.653 57.653 58.278 -0.625 RESID 121 (E): CB 27.730 27.730 29.530 -1.800 RESID 121 (E): H 8.234 8.234 7.882 0.352 RESID 122 (A): N 119.811 119.811 119.975 -0.164 RESID 122 (A): C 176.500 176.500 177.884 -1.384 RESID 122 (A): CA 51.042 51.042 50.946 0.096 RESID 122 (A): CB 16.710 16.710 18.854 -2.144 RESID 122 (A): H 7.259 7.259 7.405 -0.146 RESID 123 (G): N 103.863 103.863 107.662 -3.799 RESID 123 (G): C 175.082 175.082 173.849 1.233 RESID 123 (G): CA 44.264 44.264 46.398 -2.134 RESID 123 (G): H 7.745 7.745 8.062 -0.317 RESID 124 (L): N 123.722 123.722 113.382 10.340 RESID 124 (L): C 176.293 176.293 175.488 0.805 RESID 124 (L): CA 53.269 53.269 53.275 -0.006 RESID 124 (L): CB 38.016 38.016 44.323 -6.307 RESID 124 (L): H 7.461 7.461 7.798 -0.337 RESID 125 (S): N 114.112 114.112 114.775 -0.663 RESID 125 (S): C 173.250 173.250 172.909 0.341 RESID 125 (S): CA 57.259 57.259 59.795 -2.537 RESID 125 (S): CB 65.684 65.684 63.435 2.249 RESID 125 (S): H 8.809 8.809 8.540 0.269 RESID 126 (D): N 117.817 117.817 121.519 -3.702 RESID 126 (D): C 174.107 174.107 174.528 -0.421 RESID 126 (D): CA 54.593 54.593 54.668 -0.075 RESID 126 (D): CB 38.726 38.726 42.313 -3.587 RESID 126 (D): H 9.035 9.035 8.410 0.625 RESID 127 (L): N 120.160 120.160 119.653 0.507 RESID 127 (L): C 176.726 176.726 174.601 2.125 RESID 127 (L): CA 54.371 54.371 53.400 0.971 RESID 127 (L): CB 40.322 40.322 45.244 -4.922 RESID 127 (L): H 8.109 8.109 7.664 0.445 RESID 128 (S): N 120.909 120.909 111.474 9.435 RESID 128 (S): C 172.038 172.038 173.465 -1.427 RESID 128 (S): CA 57.120 57.120 57.556 -0.436 RESID 128 (S): CB 64.353 64.353 64.332 0.021 RESID 128 (S): H 9.499 9.499 8.353 1.146 RESID 129 (L): N 122.260 122.260 118.992 3.268 RESID 129 (L): C 176.411 176.411 176.217 0.194 RESID 129 (L): CA 53.839 53.839 55.770 -1.931 RESID 129 (L): CB 42.539 42.539 42.280 0.259 RESID 129 (L): H 8.182 8.182 8.570 -0.388 RESID 130 (K): N 122.490 122.490 120.916 1.574 RESID 130 (K): C 176.754 176.754 175.702 1.052 RESID 130 (K): CA 55.042 55.042 54.701 0.341 RESID 130 (K): CB 32.518 32.518 34.918 -2.400 RESID 130 (K): H 7.536 7.536 8.414 -0.878 RESID 131 (D): N 123.217 123.217 120.462 2.755 RESID 131 (D): C 175.998 175.998 175.951 0.047 RESID 131 (D): CA 54.460 54.460 54.846 -0.386 RESID 131 (D): CB 40.233 40.233 40.401 -0.168 RESID 131 (D): H 8.782 8.782 8.419 0.363 RESID 132 (S): N 115.445 115.445 119.081 -3.636 RESID 132 (S): C 171.920 171.920 173.763 -1.843 RESID 132 (S): CA 55.790 55.790 57.396 -1.606 RESID 132 (S): CB 64.087 64.087 63.818 0.269 RESID 132 (S): H 9.016 9.016 8.401 0.615 RESID 133 (W): N 124.389 124.389 121.567 2.822 RESID 133 (W): C 178.243 178.243 174.895 3.348 RESID 133 (W): CA 55.309 55.309 56.033 -0.724 RESID 133 (W): CB 31.401 31.401 31.330 0.071 RESID 133 (W): H 7.896 7.896 7.803 0.093 RESID 134 (G): N 107.658 107.658 110.439 -2.781 RESID 134 (G): C 171.123 171.123 173.276 -2.153 RESID 134 (G): CA 44.750 44.750 43.826 0.924 RESID 134 (G): H 8.896 8.896 8.882 0.014 RESID 135 (A): N 122.244 122.244 129.751 -7.507 RESID 135 (A): C 174.875 174.875 176.523 -1.648 RESID 135 (A): CA 51.141 51.141 51.540 -0.399 RESID 135 (A): CB 19.306 19.306 19.778 -0.472 RESID 135 (A): H 8.946 8.946 8.468 0.478 RESID 136 (A): N 118.579 118.579 126.774 -8.195 RESID 136 (A): C 175.434 175.434 176.260 -0.826 RESID 136 (A): CA 49.494 49.494 50.744 -1.250 RESID 136 (A): CB 23.207 23.207 21.532 1.675 RESID 136 (A): H 8.111 8.111 8.414 -0.303 RESID 137 (G): N 105.005 105.005 108.865 -3.860 RESID 137 (G): C 171.300 171.300 172.907 -1.607 RESID 137 (G): CA 43.182 43.182 45.568 -2.386 RESID 137 (G): H 8.933 8.933 8.224 0.709 RESID 138 (Q): N 115.695 115.695 121.193 -5.498 RESID 138 (Q): CA 53.263 53.263 54.791 -1.528 RESID 138 (Q): H 8.559 8.559 8.380 0.179 RESID 140 (G): N 110.307 110.307 113.690 -3.383 RESID 140 (G): C 171.329 171.329 172.882 -1.553 RESID 140 (G): CA 44.617 44.617 43.718 0.899 RESID 140 (G): H 7.936 7.936 8.019 -0.083 RESID 141 (V): N 112.233 112.233 117.427 -5.194 RESID 141 (V): C 171.979 171.979 173.750 -1.771 RESID 141 (V): CA 59.914 59.914 61.857 -1.943 RESID 141 (V): CB 33.937 33.937 35.719 -1.782 RESID 141 (V): H 8.646 8.646 8.508 0.138 RESID 142 (D): N 122.520 122.520 126.053 -3.533 RESID 142 (D): C 175.259 175.259 174.128 1.131 RESID 142 (D): CA 51.711 51.711 52.699 -0.988 RESID 142 (D): CB 43.780 43.780 43.128 0.652 RESID 142 (D): H 7.402 7.402 9.035 -1.633 RESID 143 (Y): N 122.331 122.331 126.847 -4.516 RESID 143 (Y): C 173.870 173.870 173.432 0.438 RESID 143 (Y): CA 54.948 54.948 55.578 -0.630 RESID 143 (Y): CB 40.765 40.765 41.073 -0.308 RESID 143 (Y): H 9.396 9.396 8.775 0.621 RESID 144 (L): N 130.341 130.341 125.843 4.498 RESID 144 (L): C 174.786 174.786 175.386 -0.600 RESID 144 (L): CA 55.524 55.524 55.079 0.445 RESID 144 (L): CB 40.677 40.677 42.328 -1.651 RESID 144 (L): H 8.313 8.313 8.320 -0.007 RESID 145 (I): N 124.602 124.602 121.949 2.653 RESID 145 (I): C 177.593 177.593 176.396 1.197 RESID 145 (I): CA 60.097 60.097 61.807 -1.710 RESID 145 (I): CB 36.864 36.864 38.486 -1.623 RESID 145 (I): H 8.809 8.809 8.493 0.316 RESID 146 (N): N 118.348 118.348 113.387 4.961 RESID 146 (N): CA 51.318 51.318 53.532 -2.214 RESID 146 (N): CB 36.952 36.952 40.774 -3.822 RESID 146 (N): H 8.362 8.362 7.898 0.464 RESID 147 (R): N 113.940 113.940 119.790 -5.850 RESID 147 (R): C 176.470 176.470 174.693 1.777 RESID 147 (R): CA 58.584 58.584 58.889 -0.305 RESID 147 (R): CB 28.705 28.705 28.693 0.012 RESID 147 (R): H 8.072 8.072 8.715 -0.643 RESID 148 (D): N 112.938 112.938 116.534 -3.596 RESID 148 (D): C 174.373 174.373 174.948 -0.575 RESID 148 (D): CA 54.327 54.327 53.499 0.828 RESID 148 (D): CB 42.628 42.628 42.385 0.243 RESID 148 (D): H 7.668 7.668 6.808 0.860 RESID 149 (W): N 116.148 116.148 121.002 -4.854 RESID 149 (W): C 175.574 175.574 175.609 -0.035 RESID 149 (W): CA 55.486 55.486 55.659 -0.173 RESID 149 (W): CB 31.720 31.720 31.066 0.654 RESID 149 (W): H 7.788 7.788 7.553 0.235 RESID 150 (L): N 118.106 118.106 117.610 0.496 RESID 150 (L): C 175.141 175.141 174.566 0.575 RESID 150 (L): CA 52.155 52.155 52.919 -0.764 RESID 150 (L): CB 44.401 44.401 45.311 -0.910 RESID 150 (L): H 9.306 9.306 9.011 0.295 RESID 151 (V): N 115.211 115.211 113.888 1.323 RESID 151 (V): C 173.524 173.524 173.757 -0.233 RESID 151 (V): CA 59.299 59.299 60.085 -0.786 RESID 151 (V): CB 33.849 33.849 34.192 -0.343 RESID 151 (V): H 9.293 9.293 8.846 0.447 RESID 152 (N): N 124.526 124.526 121.445 3.081 RESID 152 (N): CA 51.755 51.755 51.785 -0.030 RESID 152 (N): CB 42.628 42.628 42.189 0.439 RESID 152 (N): H 8.893 8.893 8.887 0.006 RESID 153 (M): N 118.533 118.533 118.538 -0.005 RESID 153 (M): C 173.987 173.987 173.988 -0.001 RESID 153 (M): CA 54.017 54.017 54.943 -0.926 RESID 153 (M): CB 36.243 36.243 37.079 -0.836 RESID 153 (M): H 8.003 8.003 9.212 -1.209 RESID 154 (S): N 113.225 113.225 115.973 -2.748 RESID 154 (S): C 172.120 172.120 172.676 -0.556 RESID 154 (S): CA 56.550 56.550 57.252 -0.702 RESID 154 (S): CB 64.619 64.619 65.961 -1.342 RESID 154 (S): H 9.191 9.191 8.920 0.271 RESID 155 (V): N 119.543 119.543 119.749 -0.206 RESID 155 (V): C 173.973 173.973 173.988 -0.015 RESID 155 (V): CA 59.382 59.382 59.849 -0.467 RESID 155 (V): H 9.190 9.190 8.127 1.063 RESID 156 (W): N 124.596 124.596 126.151 -1.555 RESID 156 (W): C 175.237 175.237 174.445 0.792 RESID 156 (W): CA 53.263 53.263 56.494 -3.231 RESID 156 (W): CB 33.228 33.228 29.892 3.336 RESID 156 (W): H 9.883 9.883 7.941 1.942 RESID 160 (I): N 123.211 123.211 119.367 3.844 RESID 160 (I): C 173.545 173.545 175.041 -1.496 RESID 160 (I): CA 60.269 60.269 60.522 -0.253 RESID 160 (I): H 7.948 7.948 8.250 -0.302 RESID 161 (D): N 128.357 128.357 124.142 4.215 RESID 161 (D): CA 52.421 52.421 54.304 -1.883 RESID 161 (D): CB 41.830 41.830 41.360 0.470 RESID 161 (D): H 8.302 8.302 8.325 -0.023 RESID 162 (T): N 117.472 117.472 113.022 4.450 RESID 162 (T): CA 57.259 57.259 61.220 -3.961 RESID 162 (T): CB 68.167 68.167 69.062 -0.895 RESID 162 (T): H 8.788 8.788 8.176 0.612 RESID 163 (T): N 120.189 120.189 121.206 -1.017 RESID 163 (T): CA 60.629 60.629 61.928 -1.299 RESID 163 (T): CB 68.278 68.278 69.741 -1.463 RESID 163 (T): H 8.429 8.429 8.120 0.309 RESID 164 (A): N 127.991 127.991 129.379 -1.388 RESID 164 (A): C 174.993 174.993 175.127 -0.134 RESID 164 (A): CA 49.190 49.190 50.529 -1.339 RESID 164 (A): CB 18.951 18.951 21.286 -2.335 RESID 164 (A): H 9.428 9.428 9.008 0.420 RESID 165 (N): N 122.214 122.214 121.163 1.051 RESID 165 (N): C 173.047 173.047 173.494 -0.447 RESID 165 (N): CA 51.141 51.141 52.431 -1.290 RESID 165 (N): CB 40.056 40.056 42.490 -2.434 RESID 165 (N): H 9.216 9.216 8.153 1.063 RESID 166 (Y): N 116.330 116.330 117.282 -0.952 RESID 166 (Y): C 172.260 172.260 173.549 -1.289 RESID 166 (Y): CA 55.397 55.397 55.726 -0.329 RESID 166 (Y): CB 37.662 37.662 39.679 -2.017 RESID 166 (Y): H 7.816 7.816 8.289 -0.473 RESID 167 (K): N 117.734 117.734 120.607 -2.873 RESID 167 (K): C 174.760 174.760 174.471 0.289 RESID 167 (K): CA 53.751 53.751 55.798 -2.047 RESID 167 (K): CB 34.381 34.381 34.389 -0.008 RESID 167 (K): H 9.100 9.100 8.673 0.427 RESID 168 (L): N 121.623 121.623 126.818 -5.195 RESID 168 (L): C 177.877 177.877 176.178 1.699 RESID 168 (L): CA 52.509 52.509 54.907 -2.398 RESID 168 (L): CB 42.894 42.894 42.857 0.037 RESID 168 (L): H 8.372 8.372 8.920 -0.548 RESID 169 (G): N 119.264 119.264 111.158 8.106 RESID 169 (G): C 175.602 175.602 174.914 0.688 RESID 169 (G): CA 46.257 46.257 45.113 1.144 RESID 169 (G): H 9.603 9.603 8.620 0.983 RESID 170 (G): N 104.659 104.659 106.647 -1.988 RESID 170 (G): C 172.570 172.570 172.854 -0.284 RESID 170 (G): CA 44.040 44.040 45.407 -1.367 RESID 170 (G): H 8.381 8.381 8.376 0.005 RESID 171 (A): N 123.570 123.570 124.515 -0.945 RESID 171 (A): C 177.569 177.569 175.426 2.143 RESID 171 (A): CA 49.893 49.893 52.289 -2.396 RESID 171 (A): CB 18.330 18.330 19.868 -1.538 RESID 171 (A): H 7.650 7.650 7.999 -0.349 RESID 172 (Q): N 124.057 124.057 122.872 1.185 RESID 172 (Q): C 174.869 174.869 173.947 0.922 RESID 172 (Q): CA 56.018 56.018 54.721 1.297 RESID 172 (Q): CB 28.173 28.173 28.574 -0.401 RESID 172 (Q): H 8.840 8.840 8.255 0.585 RESID 173 (Q): N 124.328 124.328 121.898 2.430 RESID 173 (Q): C 174.953 174.953 174.350 0.603 RESID 173 (Q): CA 52.155 52.155 54.997 -2.842 RESID 173 (Q): CB 29.415 29.415 29.443 -0.028 RESID 173 (Q): H 9.023 9.023 8.375 0.648 RESID 174 (H): N 115.629 115.629 123.088 -7.459 RESID 174 (H): C 173.103 173.103 172.517 0.586 RESID 174 (H): CA 53.446 53.446 56.492 -3.046 RESID 174 (H): CB 29.681 29.681 31.513 -1.832 RESID 174 (H): H 8.227 8.227 8.715 -0.488 RESID 175 (D): N 120.615 120.615 121.520 -0.905 RESID 175 (D): C 175.013 175.013 174.401 0.612 RESID 175 (D): CA 52.731 52.731 53.803 -1.072 RESID 175 (D): CB 45.111 45.111 44.485 0.626 RESID 175 (D): H 8.964 8.964 8.100 0.864 RESID 176 (S): N 118.175 118.175 115.823 2.352 RESID 176 (S): C 173.496 173.496 174.026 -0.530 RESID 176 (S): CA 57.697 57.697 56.820 0.877 RESID 176 (S): CB 62.757 62.757 64.205 -1.448 RESID 176 (S): H 9.137 9.137 8.490 0.647 RESID 177 (V): N 123.737 123.737 125.382 -1.645 RESID 177 (V): C 173.398 173.398 175.632 -2.234 RESID 177 (V): CA 60.277 60.277 62.111 -1.835 RESID 177 (V): CB 32.518 32.518 32.407 0.111 RESID 177 (V): H 8.492 8.492 8.050 0.442 RESID 178 (R): N 127.628 127.628 125.248 2.380 RESID 178 (R): C 175.097 175.097 174.756 0.341 RESID 178 (R): CA 54.017 54.017 55.592 -1.575 RESID 178 (R): CB 29.149 29.149 31.156 -2.007 RESID 178 (R): H 8.513 8.513 8.519 -0.006 RESID 182 (W): N 115.616 115.616 120.368 -4.752 RESID 182 (W): C 176.613 176.613 173.657 2.956 RESID 182 (W): CA 55.228 55.228 54.678 0.550 RESID 182 (W): CB 31.809 31.809 27.648 4.161 RESID 182 (W): H 7.491 7.491 7.840 -0.349 RESID 183 (V): N 121.618 121.618 119.307 2.311 RESID 183 (V): CA 58.628 58.628 58.941 -0.314 RESID 183 (V): CB 32.696 32.696 34.834 -2.138 RESID 183 (V): H 9.372 9.372 6.747 2.625 RESID 185 (M): N 129.032 129.032 129.087 -0.055 RESID 185 (M): C 172.186 172.186 174.435 -2.249 RESID 185 (M): CA 53.091 53.091 54.841 -1.750 RESID 185 (M): CB 33.405 33.405 33.737 -0.332 RESID 185 (M): H 9.615 9.615 8.992 0.623 RESID 186 (F): N 124.085 124.085 123.424 0.661 RESID 186 (F): C 174.816 174.816 172.893 1.923 RESID 186 (F): CA 55.131 55.131 55.811 -0.680 RESID 186 (F): CB 40.588 40.588 41.392 -0.803 RESID 186 (F): H 7.976 7.976 8.419 -0.443 RESID 187 (S): N 116.369 116.369 116.388 -0.019 RESID 187 (S): C 171.305 171.305 172.222 -0.917 RESID 187 (S): CA 57.348 57.348 57.116 0.232 RESID 187 (S): CB 66.127 66.127 66.171 -0.044 RESID 187 (S): H 9.355 9.355 8.957 0.398 RESID 188 (A): N 119.248 119.248 121.429 -2.181 RESID 188 (A): C 175.996 175.996 175.707 0.289 RESID 188 (A): CA 49.085 49.085 50.143 -1.058 RESID 188 (A): CB 21.079 21.079 21.207 -0.128 RESID 188 (A): H 8.300 8.300 7.982 0.318 RESID 189 (G): N 104.914 104.914 105.052 -0.138 RESID 189 (G): C 170.650 170.650 172.275 -1.625 RESID 189 (G): CA 44.046 44.046 45.365 -1.319 RESID 189 (G): H 9.235 9.235 8.271 0.964 RESID 190 (Y): N 121.149 121.149 124.982 -3.833 RESID 190 (Y): C 173.608 173.608 175.619 -2.011 RESID 190 (Y): CA 55.131 55.131 56.774 -1.643 RESID 190 (Y): CB 42.362 42.362 41.804 0.558 RESID 190 (Y): H 8.865 8.865 8.603 0.262 RESID 191 (R): N 125.697 125.697 128.526 -2.829 RESID 191 (R): CA 53.529 53.529 56.801 -3.272 RESID 191 (R): CB 29.947 29.947 30.156 -0.209 RESID 191 (R): H 7.469 7.469 9.059 -1.590 N HA C CA CB H RESID 3 (E): -8.114 ----- -0.215 -2.009 -2.205 -1.431 RESID 4 (A): -2.657 ----- 0.935 -0.381 -0.147 0.258 RESID 5 (G): 3.584 ----- -1.009 -1.491 ----- 1.278 RESID 6 (E): 2.474 ----- -1.492 -0.055 0.717 -0.110 RESID 7 (F): 3.069 ----- 0.323 -1.607 -0.007 0.482 RESID 8 (F): -3.059 ----- -2.537 -1.283 -2.908 -0.632 RESID 9 (M): 1.286 ----- -0.417 -3.262 0.372 -0.597 RESID 10 (R): -6.127 ----- 1.838 -1.990 -3.804 -0.487 RESID 11 (A): -1.853 ----- -1.264 -1.641 1.738 0.964 RESID 12 (G): -3.976 ----- -1.514 0.739 ----- 0.459 RESID 13 (S): -6.121 ----- 1.207 -1.591 -0.061 1.007 RESID 14 (A): -3.111 ----- ----- -0.538 -3.873 1.022 RESID 15 (T): 0.010 ----- 1.413 -1.755 0.862 0.575 RESID 16 (V): -0.632 ----- -0.370 -1.229 -1.837 0.577 RESID 17 (R): 0.322 ----- -1.468 -1.447 -0.504 0.690 RESID 19 (T): 2.094 ----- ----- -1.730 0.753 0.261 RESID 20 (E): -2.031 ----- -0.441 0.574 -2.308 0.168 RESID 21 (G): 2.846 ----- 0.248 -0.348 ----- 0.163 RESID 22 (A): 1.479 ----- 0.193 -0.197 -0.458 0.179 RESID 23 (G): -4.157 ----- -0.770 -0.676 ----- -0.166 RESID 24 (G): 0.575 ----- -0.026 -0.430 ----- 0.493 RESID 25 (T): -1.114 ----- 0.418 -1.617 -0.563 -0.037 RESID 26 (L): 2.805 ----- 0.754 0.016 -1.284 0.439 RESID 27 (G): -4.435 ----- 0.519 -0.704 ----- -0.223 RESID 28 (S): 2.953 ----- ----- 0.145 -1.081 0.229 RESID 29 (L): -1.099 ----- 0.071 -1.454 -1.616 0.372 RESID 30 (G): -2.362 ----- 0.071 0.155 ----- -0.333 RESID 31 (G): -1.307 ----- 0.373 -0.674 ----- -0.097 RESID 32 (F): -4.008 ----- 0.763 1.106 -1.293 0.640 RESID 33 (S): -0.741 ----- 0.716 -2.456 -0.324 -0.033 RESID 34 (V): 4.610 ----- ----- -0.307 -1.826 0.258 RESID 35 (T): 2.264 ----- ----- -1.425 0.510 -0.151 RESID 36 (N): -0.634 ----- ----- -1.953 -1.861 0.295 RESID 37 (N): -3.133 ----- ----- 1.859 3.824 0.019 RESID 38 (T): 5.444 ----- ----- -1.403 1.471 -0.384 RESID 40 (L): 8.228 ----- ----- 0.362 -3.524 -1.116 RESID 41 (G): 5.131 ----- -1.525 -2.152 ----- 0.783 RESID 42 (L): 2.038 ----- -0.189 -1.797 -0.156 0.249 RESID 43 (T): -1.850 ----- 0.127 -2.483 -1.293 0.293 RESID 44 (F): -5.298 ----- -1.319 -0.820 -2.164 -0.581 RESID 45 (T): 4.456 ----- -1.771 -0.319 -3.622 -1.614 RESID 46 (Y): -2.363 ----- 1.446 -1.877 0.744 0.084 RESID 47 (M): -0.018 ----- 0.577 -3.130 -9.250 -0.431 RESID 48 (A): 5.666 ----- 1.666 0.227 -2.297 0.194 RESID 49 (T): -5.243 ----- -0.805 -4.907 1.989 -0.017 RESID 50 (D): -8.694 ----- -0.441 0.601 -1.536 -0.009 RESID 51 (N): -4.240 ----- -1.801 -0.030 2.105 -0.689 RESID 52 (I): 1.743 ----- 1.947 -0.046 -3.623 0.110 RESID 53 (G): -0.277 ----- -0.408 -1.861 ----- -0.330 RESID 54 (V): -1.204 ----- -1.151 -0.801 -1.440 0.263 RESID 55 (E): 1.632 ----- -0.858 -1.116 1.036 -0.193 RESID 56 (L): 3.713 ----- -0.586 -1.754 -0.985 -0.011 RESID 57 (L): 2.097 ----- -0.588 -0.927 -1.753 0.622 RESID 58 (A): -1.366 ----- -2.549 -1.181 -1.434 0.264 RESID 59 (A): -9.284 ----- -0.821 -0.607 -1.688 -0.988 RESID 60 (T): -8.571 ----- -2.661 -1.575 -5.095 -0.543 RESID 62 (F): 7.078 ----- 0.066 -1.073 1.081 0.166 RESID 63 (R): -9.636 ----- 0.317 -3.036 -1.217 -0.767 RESID 64 (H): -0.354 ----- ----- -2.978 ----- 0.315 RESID 66 (I): -1.087 ----- 0.510 -1.408 0.472 0.453 RESID 67 (G): 1.228 ----- -1.652 -0.366 ----- 0.077 RESID 68 (T): -9.024 ----- -0.182 -1.520 0.773 -0.015 RESID 69 (R): -0.339 ----- -0.011 -0.727 -0.452 -0.064 RESID 70 (A): -3.543 ----- 1.463 -0.284 -0.517 0.067 RESID 71 (T): -2.068 ----- 0.800 -0.808 1.155 -0.314 RESID 72 (G): 1.465 ----- 1.259 -0.492 ----- 0.769 RESID 73 (D): -1.037 ----- 1.273 1.420 -2.890 0.893 RESID 74 (I): -2.700 ----- 0.927 -2.213 5.252 1.926 RESID 75 (A): -7.074 ----- ----- -0.424 0.178 0.047 RESID 76 (T): 1.326 ----- -0.985 -1.423 0.046 0.280 RESID 77 (V): 2.709 ----- 1.023 -3.329 -1.372 0.421 RESID 78 (H): -7.642 ----- 0.769 -3.105 -2.850 -0.832 RESID 79 (H): -5.808 ----- 0.893 0.120 2.258 -0.065 RESID 80 (L): -3.882 ----- 1.220 -1.694 3.212 -0.108 RESID 83 (T): 1.595 ----- -2.806 0.298 -0.114 -0.693 RESID 84 (L): 4.763 ----- -1.217 -2.917 1.679 0.288 RESID 85 (M): -1.845 ----- 1.821 -2.022 -1.950 0.911 RESID 86 (A): -4.394 ----- 0.554 -0.930 -1.872 0.023 RESID 87 (Q): -7.295 ----- 0.964 -0.397 1.862 0.366 RESID 88 (W): -2.054 ----- 1.168 -0.272 -0.900 0.469 RESID 89 (Y): 3.577 ----- 1.698 -2.699 ----- 0.008 RESID 90 (F): -4.795 ----- 2.295 -0.234 -1.723 1.656 RESID 91 (G): -3.136 ----- 0.434 -0.776 ----- 1.365 RESID 92 (D): 0.797 ----- 0.724 -2.629 -0.401 0.330 RESID 93 (A): -8.136 ----- 1.469 0.361 -2.564 -0.133 RESID 94 (S): 1.620 ----- 1.634 -1.058 0.185 0.411 RESID 95 (S): 4.960 ----- ----- 0.894 -0.608 -0.102 RESID 96 (K): -1.579 ----- ----- -4.549 -0.343 -0.036 RESID 97 (F): -0.308 ----- ----- -2.372 0.148 -0.623 RESID 98 (R): 0.385 ----- -0.852 -0.695 -1.861 -0.365 RESID 100 (Y): -4.447 ----- -1.126 -2.190 -0.970 0.454 RESID 101 (V): -11.936 ----- -1.681 -4.082 2.938 -0.003 RESID 102 (G): -5.878 ----- -0.535 1.922 ----- -0.292 RESID 103 (A): -1.765 ----- -0.033 -2.394 0.498 0.765 RESID 104 (G): -2.068 ----- -0.222 0.194 ----- 0.274 RESID 105 (I): -2.031 ----- -1.807 -3.458 -0.036 0.695 RESID 106 (N): -1.146 ----- -2.015 -0.319 1.197 0.717 RESID 107 (Y): 4.576 ----- -0.655 -3.451 -0.199 0.089 RESID 108 (T): 3.251 ----- -0.903 -0.314 -0.727 -0.148 RESID 109 (T): -1.989 ----- -2.420 -4.680 ----- -0.845 RESID 112 (D): -4.686 ----- 0.748 0.263 -5.135 0.542 RESID 113 (N): -2.623 ----- 1.539 -1.896 -0.752 -0.014 RESID 114 (G): 3.103 ----- -0.682 0.238 ----- 0.240 RESID 115 (F): 1.448 ----- 3.620 -1.234 0.407 0.092 RESID 116 (N): -2.953 ----- 0.908 -2.272 -3.995 0.047 RESID 117 (D): -0.745 ----- 0.432 -0.387 -1.772 -0.238 RESID 118 (H): -0.395 ----- 0.224 -1.028 -3.409 -0.048 RESID 119 (G): 1.194 ----- -1.103 -0.353 ----- 0.304 RESID 120 (K): 0.409 ----- 1.828 -0.549 -1.837 0.403 RESID 121 (E): 2.380 ----- 0.253 -0.625 -1.800 0.352 RESID 122 (A): -0.164 ----- -1.384 0.096 -2.144 -0.146 RESID 123 (G): -3.799 ----- 1.233 -2.134 ----- -0.317 RESID 124 (L): 10.340 ----- 0.805 -0.006 -6.307 -0.337 RESID 125 (S): -0.663 ----- 0.341 -2.537 2.249 0.269 RESID 126 (D): -3.702 ----- -0.421 -0.075 -3.587 0.625 RESID 127 (L): 0.507 ----- 2.125 0.971 -4.922 0.445 RESID 128 (S): 9.435 ----- -1.427 -0.436 0.021 1.146 RESID 129 (L): 3.268 ----- 0.194 -1.931 0.259 -0.388 RESID 130 (K): 1.574 ----- 1.052 0.341 -2.400 -0.878 RESID 131 (D): 2.755 ----- 0.047 -0.386 -0.168 0.363 RESID 132 (S): -3.636 ----- -1.843 -1.606 0.269 0.615 RESID 133 (W): 2.822 ----- 3.348 -0.724 0.071 0.093 RESID 134 (G): -2.781 ----- -2.153 0.924 ----- 0.014 RESID 135 (A): -7.507 ----- -1.648 -0.399 -0.472 0.478 RESID 136 (A): -8.195 ----- -0.826 -1.250 1.675 -0.303 RESID 137 (G): -3.860 ----- -1.607 -2.386 ----- 0.709 RESID 138 (Q): -5.498 ----- ----- -1.528 ----- 0.179 RESID 140 (G): -3.383 ----- -1.553 0.899 ----- -0.083 RESID 141 (V): -5.194 ----- -1.771 -1.943 -1.782 0.138 RESID 142 (D): -3.533 ----- 1.131 -0.988 0.652 -1.633 RESID 143 (Y): -4.516 ----- 0.438 -0.630 -0.308 0.621 RESID 144 (L): 4.498 ----- -0.600 0.445 -1.651 -0.007 RESID 145 (I): 2.653 ----- 1.197 -1.710 -1.623 0.316 RESID 146 (N): 4.961 ----- ----- -2.214 -3.822 0.464 RESID 147 (R): -5.850 ----- 1.777 -0.305 0.012 -0.643 RESID 148 (D): -3.596 ----- -0.575 0.828 0.243 0.860 RESID 149 (W): -4.854 ----- -0.035 -0.173 0.654 0.235 RESID 150 (L): 0.496 ----- 0.575 -0.764 -0.910 0.295 RESID 151 (V): 1.323 ----- -0.233 -0.786 -0.343 0.447 RESID 152 (N): 3.081 ----- ----- -0.030 0.439 0.006 RESID 153 (M): -0.005 ----- -0.001 -0.926 -0.836 -1.209 RESID 154 (S): -2.748 ----- -0.556 -0.702 -1.342 0.271 RESID 155 (V): -0.206 ----- -0.015 -0.467 ----- 1.063 RESID 156 (W): -1.555 ----- 0.792 -3.231 3.336 1.942 RESID 160 (I): 3.844 ----- -1.496 -0.253 ----- -0.302 RESID 161 (D): 4.215 ----- ----- -1.883 0.470 -0.023 RESID 162 (T): 4.450 ----- ----- -3.961 -0.895 0.612 RESID 163 (T): -1.017 ----- ----- -1.299 -1.463 0.309 RESID 164 (A): -1.388 ----- -0.134 -1.339 -2.335 0.420 RESID 165 (N): 1.051 ----- -0.447 -1.290 -2.434 1.063 RESID 166 (Y): -0.952 ----- -1.289 -0.329 -2.017 -0.473 RESID 167 (K): -2.873 ----- 0.289 -2.047 -0.008 0.427 RESID 168 (L): -5.195 ----- 1.699 -2.398 0.037 -0.548 RESID 169 (G): 8.106 ----- 0.688 1.144 ----- 0.983 RESID 170 (G): -1.988 ----- -0.284 -1.367 ----- 0.005 RESID 171 (A): -0.945 ----- 2.143 -2.396 -1.538 -0.349 RESID 172 (Q): 1.185 ----- 0.922 1.297 -0.401 0.585 RESID 173 (Q): 2.430 ----- 0.603 -2.842 -0.028 0.648 RESID 174 (H): -7.459 ----- 0.586 -3.046 -1.832 -0.488 RESID 175 (D): -0.905 ----- 0.612 -1.072 0.626 0.864 RESID 176 (S): 2.352 ----- -0.530 0.877 -1.448 0.647 RESID 177 (V): -1.645 ----- -2.234 -1.835 0.111 0.442 RESID 178 (R): 2.380 ----- 0.341 -1.575 -2.007 -0.006 RESID 182 (W): -4.752 ----- 2.956 0.550 4.161 -0.349 RESID 183 (V): 2.311 ----- ----- -0.314 -2.138 2.625 RESID 185 (M): -0.055 ----- -2.249 -1.750 -0.332 0.623 RESID 186 (F): 0.661 ----- 1.923 -0.680 -0.803 -0.443 RESID 187 (S): -0.019 ----- -0.917 0.232 -0.044 0.398 RESID 188 (A): -2.181 ----- 0.289 -1.058 -0.128 0.318 RESID 189 (G): -0.138 ----- -1.625 -1.319 ----- 0.964 RESID 190 (Y): -3.833 ----- -2.011 -1.643 0.558 0.262 RESID 191 (R): -2.829 ----- ----- -3.272 -0.209 -1.590 DATA CS_STAT_INFO N RMS: 4.034 ppm Count: 173 Average Difference: 0.909 +/- 3.942 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: 1.305 ppm Count: 151 Average Difference: 0.044 +/- 1.309 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 173 Average Difference: 1.108 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 2.141 ppm Count: 143 Average Difference: 0.785 +/- 1.999 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 173 Average Difference: -0.151 +/- 0.618 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): N 119.214 119.214 118.181 1.033 RESID 2 (H): C 171.081 171.081 172.831 -1.750 RESID 2 (H): CA 52.288 52.288 56.179 -3.891 RESID 2 (H): CB 23.296 23.296 29.921 -6.625 RESID 2 (H): H 8.422 8.422 8.068 0.354 RESID 3 (E): N 113.500 113.500 122.256 -8.756 RESID 3 (E): C 174.619 174.619 174.402 0.217 RESID 3 (E): CA 53.662 53.662 56.529 -2.867 RESID 3 (E): CB 29.415 29.415 31.757 -2.342 RESID 3 (E): H 6.642 6.642 8.119 -1.477 RESID 4 (A): N 120.680 120.680 122.001 -1.321 RESID 4 (A): C 178.439 178.439 177.522 0.917 RESID 4 (A): CA 52.376 52.376 52.751 -0.375 RESID 4 (A): CB 17.443 17.443 17.740 -0.297 RESID 4 (A): H 8.701 8.701 8.411 0.290 RESID 5 (G): N 112.786 112.786 108.227 4.559 RESID 5 (G): C 173.309 173.309 174.180 -0.871 RESID 5 (G): CA 43.553 43.553 44.827 -1.274 RESID 5 (G): H 9.294 9.294 7.947 1.347 RESID 6 (E): N 121.755 121.755 120.314 1.441 RESID 6 (E): C 173.693 173.693 175.305 -1.612 RESID 6 (E): CA 56.018 56.018 55.997 0.021 RESID 6 (E): CB 31.188 31.188 30.359 0.829 RESID 6 (E): H 7.955 7.955 8.004 -0.049 RESID 7 (F): N 124.802 124.802 126.245 -1.443 RESID 7 (F): C 174.039 174.039 174.148 -0.109 RESID 7 (F): CA 54.333 54.333 56.580 -2.247 RESID 7 (F): CB 41.741 41.741 40.469 1.272 RESID 7 (F): H 8.648 8.648 8.654 -0.006 RESID 8 (F): N 121.132 121.132 125.719 -4.587 RESID 8 (F): C 171.861 171.861 174.566 -2.705 RESID 8 (F): CA 54.549 54.549 56.475 -1.926 RESID 8 (F): CB 40.677 40.677 44.244 -3.567 RESID 8 (F): H 8.574 8.574 9.155 -0.581 RESID 9 (M): N 120.391 120.391 120.556 -0.165 RESID 9 (M): C 174.166 174.166 174.619 -0.453 RESID 9 (M): CA 52.199 52.199 55.073 -2.874 RESID 9 (M): CB 37.307 37.307 37.083 0.224 RESID 9 (M): H 8.541 8.541 9.266 -0.725 RESID 10 (R): N 117.892 117.892 121.902 -4.010 RESID 10 (R): C 175.289 175.289 174.035 1.254 RESID 10 (R): CA 53.446 53.446 55.449 -2.003 RESID 10 (R): CB 31.366 31.366 33.850 -2.484 RESID 10 (R): H 8.357 8.357 9.150 -0.793 RESID 11 (A): N 119.664 119.664 126.374 -6.710 RESID 11 (A): C 176.057 176.057 176.167 -0.110 RESID 11 (A): CA 49.632 49.632 50.156 -0.524 RESID 11 (A): CB 21.518 21.518 22.201 -0.683 RESID 11 (A): H 9.154 9.154 8.668 0.486 RESID 12 (G): N 106.262 106.262 109.064 -2.802 RESID 12 (G): C 172.068 172.068 171.795 0.273 RESID 12 (G): CA 45.149 45.149 45.591 -0.442 RESID 12 (G): H 8.655 8.655 8.949 -0.294 RESID 13 (S): N 116.893 116.893 113.776 3.117 RESID 13 (S): C 173.604 173.604 172.659 0.945 RESID 13 (S): CA 56.367 56.367 56.756 -0.389 RESID 13 (S): CB 64.087 64.087 66.029 -1.942 RESID 13 (S): H 8.644 8.644 8.037 0.607 RESID 14 (A): N 125.234 125.234 123.478 1.756 RESID 14 (A): CA 49.627 49.627 50.828 -1.201 RESID 14 (A): CB 18.330 18.330 19.902 -1.573 RESID 14 (A): H 9.120 9.120 8.297 0.823 RESID 15 (T): N 121.303 121.303 121.530 -0.227 RESID 15 (T): C 175.230 175.230 173.867 1.363 RESID 15 (T): CA 60.895 60.895 61.811 -0.916 RESID 15 (T): CB 70.029 70.029 70.283 -0.254 RESID 15 (T): H 9.351 9.351 8.642 0.709 RESID 16 (V): N 126.781 126.781 124.605 2.176 RESID 16 (V): C 174.432 174.432 176.169 -1.737 RESID 16 (V): CA 60.806 60.806 61.612 -0.806 RESID 16 (V): CB 30.922 30.922 32.315 -1.393 RESID 16 (V): H 9.110 9.110 8.656 0.454 RESID 17 (R): N 129.806 129.806 128.692 1.114 RESID 17 (R): C 173.440 173.440 174.639 -1.199 RESID 17 (R): CA 51.407 51.407 54.194 -2.787 RESID 17 (R): CB 30.302 30.302 30.442 -0.140 RESID 17 (R): H 9.325 9.325 8.483 0.842 RESID 19 (T): N 114.402 114.402 113.703 0.699 RESID 19 (T): CA 61.022 61.022 60.595 0.427 RESID 19 (T): CB 69.142 69.142 70.195 -1.053 RESID 19 (T): H 8.021 8.021 8.138 -0.117 RESID 20 (E): N 123.598 123.598 119.412 4.186 RESID 20 (E): C 177.007 177.007 175.574 1.433 RESID 20 (E): CA 55.480 55.480 56.576 -1.096 RESID 20 (E): CB 28.794 28.794 29.554 -0.760 RESID 20 (E): H 8.601 8.601 9.051 -0.450 RESID 21 (G): N 110.237 110.237 110.710 -0.473 RESID 21 (G): C 174.077 174.077 173.019 1.058 RESID 21 (G): CA 44.661 44.661 44.344 0.317 RESID 21 (G): H 8.530 8.530 8.289 0.241 RESID 22 (A): N 123.476 123.476 124.620 -1.144 RESID 22 (A): C 178.158 178.158 176.163 1.995 RESID 22 (A): CA 51.755 51.755 52.356 -0.601 RESID 22 (A): CB 17.778 17.778 20.066 -2.288 RESID 22 (A): H 8.279 8.279 8.114 0.165 RESID 23 (G): N 107.265 107.265 110.103 -2.838 RESID 23 (G): C 174.727 174.727 175.429 -0.702 RESID 23 (G): CA 44.440 44.440 45.434 -0.994 RESID 23 (G): H 8.452 8.452 9.275 -0.823 RESID 24 (G): N 108.306 108.306 108.229 0.077 RESID 24 (G): C 174.786 174.786 174.787 -0.001 RESID 24 (G): CA 44.440 44.440 44.700 -0.261 RESID 24 (G): H 8.221 8.221 8.033 0.188 RESID 25 (T): N 114.381 114.381 113.398 0.983 RESID 25 (T): C 175.170 175.170 174.651 0.519 RESID 25 (T): CA 61.599 61.599 61.875 -0.276 RESID 25 (T): CB 68.521 68.521 69.400 -0.879 RESID 25 (T): H 8.213 8.213 8.063 0.150 RESID 26 (L): N 123.038 123.038 121.821 1.217 RESID 26 (L): C 177.918 177.918 175.930 1.988 RESID 26 (L): CA 54.682 54.682 55.029 -0.347 RESID 26 (L): CB 40.145 40.145 41.395 -1.250 RESID 26 (L): H 8.425 8.425 8.041 0.384 RESID 27 (G): N 108.786 108.786 108.063 0.723 RESID 27 (G): C 175.023 175.023 174.197 0.826 RESID 27 (G): CA 44.839 44.839 45.130 -0.291 RESID 27 (G): H 8.260 8.260 8.480 -0.220 RESID 28 (S): N 116.175 116.175 115.315 0.860 RESID 28 (S): CA 58.140 58.140 58.702 -0.562 RESID 28 (S): CB 62.846 62.846 63.878 -1.032 RESID 28 (S): H 8.330 8.330 8.082 0.248 RESID 29 (L): N 122.260 122.260 118.148 4.112 RESID 29 (L): C 177.512 177.512 175.752 1.760 RESID 29 (L): CA 54.416 54.416 55.468 -1.052 RESID 29 (L): CB 40.322 40.322 43.120 -2.797 RESID 29 (L): H 8.157 8.157 7.599 0.558 RESID 30 (G): N 107.575 107.575 107.367 0.208 RESID 30 (G): C 174.225 174.225 174.552 -0.327 RESID 30 (G): CA 44.528 44.528 45.452 -0.924 RESID 30 (G): H 8.144 8.144 8.693 -0.549 RESID 31 (G): N 107.996 107.996 107.259 0.737 RESID 31 (G): C 173.664 173.664 173.183 0.481 RESID 31 (G): CA 44.218 44.218 45.148 -0.930 RESID 31 (G): H 8.044 8.044 7.636 0.408 RESID 32 (F): N 119.248 119.248 120.869 -1.621 RESID 32 (F): C 175.495 175.495 174.074 1.421 RESID 32 (F): CA 56.373 56.373 57.225 -0.852 RESID 32 (F): CB 39.258 39.258 42.844 -3.586 RESID 32 (F): H 8.181 8.181 7.998 0.183 RESID 33 (S): N 117.720 117.720 116.726 0.994 RESID 33 (S): C 173.368 173.368 172.894 0.474 RESID 33 (S): CA 55.746 55.746 56.841 -1.095 RESID 33 (S): CB 64.265 64.265 64.098 0.167 RESID 33 (S): H 8.771 8.771 8.083 0.688 RESID 34 (V): N 123.007 123.007 118.457 4.550 RESID 34 (V): CA 59.426 59.426 61.587 -2.161 RESID 34 (V): CB 32.785 32.785 32.392 0.393 RESID 34 (V): H 8.525 8.525 8.204 0.321 RESID 35 (T): N 115.459 115.459 116.983 -1.524 RESID 35 (T): CA 61.200 61.200 62.304 -1.104 RESID 35 (T): CB 69.851 69.851 68.786 1.065 RESID 35 (T): H 8.147 8.147 8.287 -0.140 RESID 36 (N): N 118.274 118.274 126.804 -8.530 RESID 36 (N): CA 51.407 51.407 52.852 -1.445 RESID 36 (N): CB 38.105 38.105 40.145 -2.040 RESID 36 (N): H 8.719 8.719 8.658 0.061 RESID 37 (N): N 115.657 115.657 120.459 -4.802 RESID 37 (N): CA 54.865 54.865 52.707 2.158 RESID 37 (N): CB 44.312 44.312 41.354 2.958 RESID 37 (N): H 8.432 8.432 8.421 0.011 RESID 38 (T): N 122.444 122.444 113.308 9.136 RESID 38 (T): CA 61.288 61.288 62.246 -0.958 RESID 38 (T): CB 69.142 69.142 69.354 -0.212 RESID 38 (T): H 8.095 8.095 8.381 -0.286 RESID 40 (L): N 120.457 120.457 121.448 -0.991 RESID 40 (L): CA 54.327 54.327 54.313 0.014 RESID 40 (L): CB 41.218 41.218 40.837 0.381 RESID 40 (L): H 6.902 6.902 8.686 -1.784 RESID 41 (G): N 111.223 111.223 111.571 -0.348 RESID 41 (G): C 171.034 171.034 172.434 -1.400 RESID 41 (G): CA 42.843 42.843 43.976 -1.133 RESID 41 (G): H 8.978 8.978 8.746 0.232 RESID 42 (L): N 122.123 122.123 122.742 -0.619 RESID 42 (L): C 175.350 175.350 175.294 0.056 RESID 42 (L): CA 52.155 52.155 53.592 -1.437 RESID 42 (L): CB 45.377 45.377 42.504 2.873 RESID 42 (L): H 8.679 8.679 8.614 0.065 RESID 43 (T): N 109.917 109.917 118.114 -8.197 RESID 43 (T): C 173.516 173.516 173.149 0.367 RESID 43 (T): CA 58.057 58.057 60.950 -2.893 RESID 43 (T): CB 70.029 70.029 71.207 -1.178 RESID 43 (T): H 8.792 8.792 8.426 0.366 RESID 44 (F): N 118.699 118.699 125.094 -6.395 RESID 44 (F): C 173.917 173.917 175.087 -1.170 RESID 44 (F): CA 55.480 55.480 56.152 -0.672 RESID 44 (F): CB 40.765 40.765 42.520 -1.756 RESID 44 (F): H 8.566 8.566 9.037 -0.471 RESID 45 (T): N 118.229 118.229 118.321 -0.092 RESID 45 (T): C 170.886 170.886 172.394 -1.508 RESID 45 (T): CA 60.097 60.097 61.892 -1.795 RESID 45 (T): CB 68.433 68.433 71.064 -2.631 RESID 45 (T): H 7.903 7.903 9.101 -1.198 RESID 46 (Y): N 124.450 124.450 128.112 -3.662 RESID 46 (Y): C 174.254 174.254 173.672 0.582 RESID 46 (Y): CA 54.150 54.150 55.942 -1.792 RESID 46 (Y): CB 42.273 42.273 40.669 1.604 RESID 46 (Y): H 8.941 8.941 8.931 0.010 RESID 47 (M): N 123.598 123.598 125.465 -1.867 RESID 47 (M): C 175.082 175.082 176.442 -1.360 RESID 47 (M): CA 50.425 50.425 55.516 -5.091 RESID 47 (M): CB 26.222 26.222 31.671 -5.449 RESID 47 (M): H 7.798 7.798 8.451 -0.653 RESID 48 (A): N 129.975 129.975 128.074 1.901 RESID 48 (A): C 178.568 178.568 177.642 0.926 RESID 48 (A): CA 53.305 53.305 54.081 -0.776 RESID 48 (A): CB 17.712 17.712 19.516 -1.804 RESID 48 (A): H 8.717 8.717 8.500 0.217 RESID 49 (T): N 106.011 106.011 111.079 -5.068 RESID 49 (T): C 171.950 171.950 172.967 -1.017 RESID 49 (T): CA 57.786 57.786 62.867 -5.081 RESID 49 (T): CB 70.535 70.535 69.155 1.380 RESID 49 (T): H 8.072 8.072 8.032 0.040 RESID 50 (D): N 114.062 114.062 121.157 -7.095 RESID 50 (D): C 175.318 175.318 175.752 -0.434 RESID 50 (D): CA 54.776 54.776 54.361 0.415 RESID 50 (D): CB 39.790 39.790 41.195 -1.405 RESID 50 (D): H 8.390 8.390 8.220 0.170 RESID 51 (N): N 111.850 111.850 117.279 -5.429 RESID 51 (N): C 171.684 171.684 173.819 -2.135 RESID 51 (N): CA 54.416 54.416 54.941 -0.525 RESID 51 (N): CB 40.233 40.233 37.241 2.992 RESID 51 (N): H 7.887 7.887 8.344 -0.457 RESID 52 (I): N 118.929 118.929 123.101 -4.172 RESID 52 (I): C 175.495 175.495 174.409 1.086 RESID 52 (I): CA 59.648 59.648 62.050 -2.402 RESID 52 (I): CB 37.484 37.484 38.521 -1.037 RESID 52 (I): H 7.707 7.707 7.702 0.005 RESID 53 (G): N 114.998 114.998 115.620 -0.622 RESID 53 (G): C 171.536 171.536 172.170 -0.634 RESID 53 (G): CA 42.932 42.932 44.019 -1.087 RESID 53 (G): H 8.678 8.678 8.469 0.209 RESID 54 (V): N 118.327 118.327 120.313 -1.986 RESID 54 (V): C 173.309 173.309 174.874 -1.565 RESID 54 (V): CA 59.648 59.648 61.311 -1.663 RESID 54 (V): CB 32.873 32.873 33.076 -0.203 RESID 54 (V): H 8.734 8.734 8.573 0.161 RESID 55 (E): N 126.907 126.907 126.314 0.593 RESID 55 (E): C 173.575 173.575 174.692 -1.117 RESID 55 (E): CA 53.269 53.269 54.518 -1.249 RESID 55 (E): CB 34.727 34.727 33.431 1.296 RESID 55 (E): H 9.084 9.084 8.720 0.364 RESID 56 (L): N 126.739 126.739 124.635 2.104 RESID 56 (L): C 174.786 174.786 174.913 -0.127 RESID 56 (L): CA 51.933 51.933 54.063 -2.130 RESID 56 (L): CB 45.022 45.022 45.210 -0.188 RESID 56 (L): H 9.168 9.168 8.854 0.314 RESID 57 (L): N 127.189 127.189 127.162 0.027 RESID 57 (L): C 174.579 174.579 174.779 -0.200 RESID 57 (L): CA 53.091 53.091 53.873 -0.783 RESID 57 (L): CB 43.160 43.160 45.611 -2.451 RESID 57 (L): H 9.174 9.174 9.002 0.172 RESID 58 (A): N 125.061 125.061 126.017 -0.956 RESID 58 (A): C 172.925 172.925 175.208 -2.283 RESID 58 (A): CA 48.924 48.924 50.698 -1.774 RESID 58 (A): CB 21.079 21.079 22.849 -1.770 RESID 58 (A): H 9.435 9.435 8.725 0.710 RESID 59 (A): N 116.911 116.911 124.166 -7.255 RESID 59 (A): C 176.248 176.248 176.365 -0.117 RESID 59 (A): CA 50.071 50.071 51.486 -1.415 RESID 59 (A): CB 19.659 19.659 21.619 -1.960 RESID 59 (A): H 6.833 6.833 8.121 -1.288 RESID 60 (T): N 105.771 105.771 115.531 -9.760 RESID 60 (T): C 170.975 170.975 174.369 -3.394 RESID 60 (T): CA 59.515 59.515 61.004 -1.489 RESID 60 (T): CB 63.487 63.487 68.604 -5.117 RESID 60 (T): H 7.718 7.718 8.645 -0.927 RESID 62 (F): N 122.473 122.473 119.396 3.077 RESID 62 (F): C 174.934 174.934 175.383 -0.449 RESID 62 (F): CA 56.721 56.721 59.373 -2.652 RESID 62 (F): CB 39.613 39.613 39.084 0.528 RESID 62 (F): H 8.251 8.251 8.039 0.212 RESID 63 (R): N 118.016 118.016 124.970 -6.954 RESID 63 (R): C 174.423 174.423 173.646 0.777 RESID 63 (R): CA 52.648 52.648 55.185 -2.537 RESID 63 (R): CB 31.898 31.898 33.977 -2.079 RESID 63 (R): H 7.378 7.378 8.472 -1.094 RESID 64 (H): N 120.040 120.040 118.154 1.886 RESID 64 (H): CA 52.953 52.953 55.369 -2.416 RESID 64 (H): H 8.588 8.588 8.106 0.482 RESID 66 (I): N 122.668 122.668 120.957 1.711 RESID 66 (I): C 175.141 175.141 175.821 -0.680 RESID 66 (I): CA 57.963 57.963 58.855 -0.892 RESID 66 (I): CB 38.637 38.637 41.387 -2.750 RESID 66 (I): H 8.726 8.726 8.055 0.671 RESID 67 (G): N 114.948 114.948 111.561 3.387 RESID 67 (G): C 172.570 172.570 173.313 -0.743 RESID 67 (G): CA 44.129 44.129 44.483 -0.354 RESID 67 (G): H 8.780 8.780 8.518 0.262 RESID 68 (T): N 106.079 106.079 115.468 -9.389 RESID 68 (T): C 175.574 175.574 174.169 1.405 RESID 68 (T): CA 58.672 58.672 60.456 -1.784 RESID 68 (T): CB 71.270 71.270 71.439 -0.170 RESID 68 (T): H 7.431 7.431 7.760 -0.329 RESID 69 (R): N 122.303 122.303 120.976 1.327 RESID 69 (R): C 178.298 178.298 177.030 1.268 RESID 69 (R): CA 58.229 58.229 56.720 1.509 RESID 69 (R): CB 28.173 28.173 30.997 -2.824 RESID 69 (R): H 8.783 8.783 8.784 -0.001 RESID 70 (A): N 117.681 117.681 123.928 -6.247 RESID 70 (A): C 179.281 179.281 177.991 1.290 RESID 70 (A): CA 53.269 53.269 54.611 -1.342 RESID 70 (A): CB 17.975 17.975 18.684 -0.709 RESID 70 (A): H 8.262 8.262 8.712 -0.450 RESID 71 (T): N 105.486 105.486 108.044 -2.558 RESID 71 (T): C 176.136 176.136 175.620 0.516 RESID 71 (T): CA 60.895 60.895 62.398 -1.503 RESID 71 (T): CB 70.383 70.383 69.115 1.268 RESID 71 (T): H 7.473 7.473 7.587 -0.114 RESID 72 (G): N 111.099 111.099 113.216 -2.117 RESID 72 (G): C 175.052 175.052 173.239 1.813 RESID 72 (G): CA 44.046 44.046 45.808 -1.762 RESID 72 (G): H 8.194 8.194 7.779 0.415 RESID 73 (D): N 121.919 121.919 121.718 0.201 RESID 73 (D): C 177.889 177.889 175.483 2.406 RESID 73 (D): CA 55.042 55.042 52.546 2.496 RESID 73 (D): CB 39.524 39.524 44.810 -5.286 RESID 73 (D): H 8.668 8.668 7.690 0.978 RESID 74 (I): N 117.113 117.113 115.690 1.423 RESID 74 (I): C 175.013 175.013 173.971 1.042 RESID 74 (I): CA 59.914 59.914 59.448 0.466 RESID 74 (I): CB 41.297 41.297 39.862 1.435 RESID 74 (I): H 9.327 9.327 8.022 1.305 RESID 75 (A): N 121.329 121.329 120.204 1.125 RESID 75 (A): CA 50.425 50.425 49.735 0.690 RESID 75 (A): CB 21.523 21.523 21.462 0.061 RESID 75 (A): H 8.086 8.086 7.739 0.347 RESID 76 (T): N 116.168 116.168 117.107 -0.939 RESID 76 (T): C 173.043 173.043 174.100 -1.057 RESID 76 (T): CA 60.540 60.540 63.397 -2.857 RESID 76 (T): CB 69.674 69.674 68.746 0.928 RESID 76 (T): H 8.539 8.539 8.488 0.051 RESID 77 (V): N 117.996 117.996 122.097 -4.101 RESID 77 (V): C 174.964 174.964 173.646 1.318 RESID 77 (V): CA 57.348 57.348 59.521 -2.173 RESID 77 (V): CB 34.026 34.026 34.479 -0.453 RESID 77 (V): H 8.578 8.578 8.267 0.311 RESID 78 (H): N 116.541 116.541 120.015 -3.474 RESID 78 (H): C 173.634 173.634 171.995 1.639 RESID 78 (H): CA 52.825 52.825 55.684 -2.858 RESID 78 (H): CB 29.947 29.947 31.523 -1.576 RESID 78 (H): H 7.822 7.822 8.089 -0.267 RESID 79 (H): N 113.176 113.176 121.445 -8.269 RESID 79 (H): C 173.841 173.841 173.632 0.209 RESID 79 (H): CA 54.416 54.416 53.174 1.242 RESID 79 (H): CB 34.026 34.026 33.535 0.491 RESID 79 (H): H 7.912 7.912 7.699 0.213 RESID 80 (L): N 118.153 118.153 121.816 -3.663 RESID 80 (L): C 177.821 177.821 175.939 1.882 RESID 80 (L): CA 50.159 50.159 51.312 -1.153 RESID 80 (L): CB 46.263 46.263 42.575 3.688 RESID 80 (L): H 8.205 8.205 8.333 -0.128 RESID 83 (T): N 115.326 115.326 119.375 -4.049 RESID 83 (T): C 171.362 171.362 173.529 -2.167 RESID 83 (T): CA 60.540 60.540 61.318 -0.778 RESID 83 (T): CB 72.068 72.068 71.642 0.426 RESID 83 (T): H 7.688 7.688 8.536 -0.848 RESID 84 (L): N 129.848 129.848 127.642 2.206 RESID 84 (L): C 174.373 174.373 175.465 -1.092 RESID 84 (L): CA 52.421 52.421 54.606 -2.185 RESID 84 (L): CB 44.756 44.756 44.264 0.492 RESID 84 (L): H 9.013 9.013 8.799 0.214 RESID 85 (M): N 121.374 121.374 125.566 -4.192 RESID 85 (M): C 175.407 175.407 173.653 1.754 RESID 85 (M): CA 52.421 52.421 55.030 -2.609 RESID 85 (M): CB 34.558 34.558 35.480 -0.922 RESID 85 (M): H 9.823 9.823 9.014 0.809 RESID 86 (A): N 123.689 123.689 129.572 -5.883 RESID 86 (A): C 176.205 176.205 175.862 0.343 RESID 86 (A): CA 49.805 49.805 51.037 -1.232 RESID 86 (A): CB 18.951 18.951 20.831 -1.880 RESID 86 (A): H 9.080 9.080 8.370 0.710 RESID 87 (Q): N 116.548 116.548 123.069 -6.521 RESID 87 (Q): C 175.495 175.495 173.670 1.825 RESID 87 (Q): CA 53.358 53.358 55.358 -2.000 RESID 87 (Q): CB 34.292 34.292 32.814 1.478 RESID 87 (Q): H 9.061 9.061 8.737 0.324 RESID 88 (W): N 119.609 119.609 116.683 2.926 RESID 88 (W): C 174.727 174.727 173.647 1.080 RESID 88 (W): CA 54.954 54.954 56.363 -1.409 RESID 88 (W): CB 30.479 30.479 31.135 -0.656 RESID 88 (W): H 8.893 8.893 7.733 1.160 RESID 89 (Y): N 124.849 124.849 116.669 8.180 RESID 89 (Y): C 176.382 176.382 174.773 1.609 RESID 89 (Y): CA 55.042 55.042 55.726 -0.684 RESID 89 (Y): H 8.815 8.815 8.100 0.715 RESID 90 (F): N 122.137 122.137 124.851 -2.714 RESID 90 (F): C 176.304 176.304 176.468 -0.164 RESID 90 (F): CA 57.821 57.821 60.661 -2.840 RESID 90 (F): CB 38.460 38.460 39.438 -0.978 RESID 90 (F): H 9.171 9.171 8.954 0.217 RESID 91 (G): N 108.961 108.961 106.966 1.995 RESID 91 (G): C 172.748 172.748 172.925 -0.177 RESID 91 (G): CA 44.331 44.331 45.065 -0.734 RESID 91 (G): H 9.342 9.342 8.230 1.112 RESID 92 (D): N 119.869 119.869 123.500 -3.631 RESID 92 (D): C 175.968 175.968 175.090 0.878 RESID 92 (D): CA 51.622 51.622 54.467 -2.845 RESID 92 (D): CB 41.563 41.563 42.132 -0.569 RESID 92 (D): H 8.612 8.612 8.263 0.349 RESID 93 (A): N 117.665 117.665 128.066 -10.401 RESID 93 (A): C 178.748 178.748 175.919 2.829 RESID 93 (A): CA 53.180 53.180 52.821 0.359 RESID 93 (A): CB 16.911 16.911 19.131 -2.220 RESID 93 (A): H 8.673 8.673 8.230 0.443 RESID 94 (S): N 115.062 115.062 113.414 1.648 RESID 94 (S): C 175.348 175.348 173.898 1.450 RESID 94 (S): CA 58.185 58.185 58.883 -0.697 RESID 94 (S): CB 62.757 62.757 63.462 -0.705 RESID 94 (S): H 8.902 8.902 8.182 0.720 RESID 95 (S): N 120.754 120.754 115.368 5.386 RESID 95 (S): CA 58.451 58.451 59.340 -0.889 RESID 95 (S): CB 62.580 62.580 62.732 -0.152 RESID 95 (S): H 7.922 7.922 8.609 -0.687 RESID 96 (K): N 120.924 120.924 118.786 2.138 RESID 96 (K): CA 54.599 54.599 56.724 -2.126 RESID 96 (K): CB 31.366 31.366 33.267 -1.901 RESID 96 (K): H 8.555 8.555 7.671 0.884 RESID 97 (F): N 117.773 117.773 117.835 -0.062 RESID 97 (F): CA 54.688 54.688 55.577 -0.888 RESID 97 (F): CB 40.322 40.322 41.243 -0.921 RESID 97 (F): H 7.596 7.596 7.880 -0.284 RESID 98 (R): N 120.982 120.982 119.461 1.521 RESID 98 (R): C 173.047 173.047 173.766 -0.719 RESID 98 (R): CA 52.471 52.471 53.058 -0.587 RESID 98 (R): CB 31.632 31.632 31.586 0.046 RESID 98 (R): H 8.823 8.823 8.862 -0.039 RESID 100 (Y): N 117.775 117.775 115.782 1.993 RESID 100 (Y): C 173.047 173.047 173.405 -0.358 RESID 100 (Y): CA 54.954 54.954 57.682 -2.728 RESID 100 (Y): CB 39.524 39.524 41.457 -1.933 RESID 100 (Y): H 8.885 8.885 8.405 0.480 RESID 101 (V): N 111.744 111.744 126.432 -14.688 RESID 101 (V): C 173.457 173.457 173.842 -0.385 RESID 101 (V): CA 57.105 57.105 59.313 -2.208 RESID 101 (V): CB 34.381 34.381 35.154 -0.773 RESID 101 (V): H 8.365 8.365 8.084 0.281 RESID 102 (G): N 108.300 108.300 113.763 -5.463 RESID 102 (G): C 171.241 171.241 171.904 -0.663 RESID 102 (G): CA 44.972 44.972 43.798 1.173 RESID 102 (G): H 8.271 8.271 8.760 -0.489 RESID 103 (A): N 120.836 120.836 123.473 -2.637 RESID 103 (A): C 175.614 175.614 175.784 -0.170 RESID 103 (A): CA 49.833 49.833 51.472 -1.639 RESID 103 (A): CB 21.718 21.718 21.459 0.259 RESID 103 (A): H 9.048 9.048 8.205 0.843 RESID 104 (G): N 107.477 107.477 110.359 -2.882 RESID 104 (G): C 171.832 171.832 172.332 -0.500 RESID 104 (G): CA 46.479 46.479 45.430 1.049 RESID 104 (G): H 8.661 8.661 8.949 -0.288 RESID 105 (I): N 118.575 118.575 119.941 -1.366 RESID 105 (I): C 172.275 172.275 174.317 -2.042 RESID 105 (I): CA 57.348 57.348 60.157 -2.809 RESID 105 (I): CB 41.652 41.652 40.473 1.179 RESID 105 (I): H 9.020 9.020 8.139 0.881 RESID 106 (N): N 123.879 123.879 125.431 -1.552 RESID 106 (N): C 171.418 171.418 173.879 -2.461 RESID 106 (N): CA 51.584 51.584 51.587 -0.003 RESID 106 (N): CB 40.854 40.854 39.757 1.097 RESID 106 (N): H 9.659 9.659 8.496 1.163 RESID 107 (Y): N 125.744 125.744 126.341 -0.597 RESID 107 (Y): C 173.073 173.073 174.846 -1.773 RESID 107 (Y): CA 54.504 54.504 57.402 -2.898 RESID 107 (Y): CB 40.854 40.854 38.555 2.299 RESID 107 (Y): H 8.273 8.273 8.499 -0.226 RESID 108 (T): N 119.337 119.337 120.763 -1.426 RESID 108 (T): C 172.457 172.457 173.256 -0.799 RESID 108 (T): CA 60.452 60.452 60.659 -0.207 RESID 108 (T): CB 69.319 69.319 71.165 -1.846 RESID 108 (T): H 8.446 8.446 8.632 -0.186 RESID 109 (T): N 118.655 118.655 116.212 2.443 RESID 109 (T): C 171.625 171.625 174.748 -3.123 RESID 109 (T): CA 56.810 56.810 60.212 -3.402 RESID 109 (T): H 7.548 7.548 7.682 -0.134 RESID 112 (D): N 116.796 116.796 120.742 -3.946 RESID 112 (D): C 175.490 175.490 174.806 0.684 RESID 112 (D): CA 53.884 53.884 53.443 0.441 RESID 112 (D): CB 37.662 37.662 42.029 -4.367 RESID 112 (D): H 8.995 8.995 8.484 0.511 RESID 113 (N): N 117.801 117.801 115.719 2.082 RESID 113 (N): C 175.702 175.702 173.905 1.797 RESID 113 (N): CA 50.736 50.736 54.107 -3.371 RESID 113 (N): CB 39.348 39.348 39.088 0.260 RESID 113 (N): H 8.410 8.410 7.886 0.524 RESID 114 (G): N 107.744 107.744 106.600 1.144 RESID 114 (G): C 171.979 171.979 173.534 -1.555 RESID 114 (G): CA 44.794 44.794 44.149 0.645 RESID 114 (G): H 8.557 8.557 8.070 0.487 RESID 115 (F): N 119.554 119.554 117.817 1.737 RESID 115 (F): C 176.192 176.192 173.864 2.328 RESID 115 (F): CA 57.490 57.490 58.345 -0.855 RESID 115 (F): CB 39.081 39.081 38.297 0.784 RESID 115 (F): H 8.607 8.607 8.298 0.309 RESID 116 (N): N 120.356 120.356 122.983 -2.627 RESID 116 (N): C 175.407 175.407 175.483 -0.076 RESID 116 (N): CA 50.071 50.071 52.440 -2.369 RESID 116 (N): CB 37.041 37.041 39.190 -2.149 RESID 116 (N): H 8.240 8.240 7.830 0.410 RESID 117 (D): N 117.610 117.610 120.543 -2.933 RESID 117 (D): C 178.298 178.298 177.719 0.579 RESID 117 (D): CA 57.348 57.348 57.471 -0.123 RESID 117 (D): CB 38.548 38.548 40.331 -1.783 RESID 117 (D): H 8.460 8.460 8.699 -0.239 RESID 118 (H): N 118.493 118.493 117.327 1.166 RESID 118 (H): C 177.821 177.821 177.484 0.337 RESID 118 (H): CA 56.766 56.766 58.277 -1.511 RESID 118 (H): CB 26.727 26.727 29.364 -2.637 RESID 118 (H): H 8.185 8.185 8.054 0.131 RESID 119 (G): N 107.937 107.937 108.436 -0.499 RESID 119 (G): C 175.082 175.082 175.939 -0.857 RESID 119 (G): CA 46.612 46.612 46.960 -0.348 RESID 119 (G): H 8.788 8.788 8.253 0.535 RESID 120 (K): N 122.898 122.898 121.697 1.201 RESID 120 (K): C 181.612 181.612 179.529 2.083 RESID 120 (K): CA 58.717 58.717 59.581 -0.864 RESID 120 (K): CB 30.656 30.656 32.402 -1.746 RESID 120 (K): H 8.890 8.890 8.554 0.336 RESID 121 (E): N 120.995 120.995 119.473 1.522 RESID 121 (E): C 177.327 177.327 177.445 -0.118 RESID 121 (E): CA 57.653 57.653 58.543 -0.890 RESID 121 (E): CB 27.730 27.730 29.544 -1.814 RESID 121 (E): H 8.234 8.234 7.841 0.393 RESID 122 (A): N 119.811 119.811 119.187 0.624 RESID 122 (A): C 176.500 176.500 177.734 -1.234 RESID 122 (A): CA 51.042 51.042 52.391 -1.349 RESID 122 (A): CB 16.710 16.710 19.365 -2.655 RESID 122 (A): H 7.259 7.259 7.855 -0.596 RESID 123 (G): N 103.863 103.863 105.620 -1.757 RESID 123 (G): C 175.082 175.082 173.742 1.340 RESID 123 (G): CA 44.264 44.264 45.098 -0.834 RESID 123 (G): H 7.745 7.745 7.897 -0.152 RESID 124 (L): N 123.722 123.722 119.425 4.297 RESID 124 (L): C 176.293 176.293 174.096 2.197 RESID 124 (L): CA 53.269 53.269 55.502 -2.233 RESID 124 (L): CB 38.016 38.016 44.520 -6.504 RESID 124 (L): H 7.461 7.461 7.847 -0.386 RESID 125 (S): N 114.112 114.112 112.968 1.144 RESID 125 (S): C 173.250 173.250 172.336 0.914 RESID 125 (S): CA 57.259 57.259 58.945 -1.686 RESID 125 (S): CB 65.684 65.684 64.393 1.291 RESID 125 (S): H 8.809 8.809 8.064 0.745 RESID 126 (D): N 117.817 117.817 124.519 -6.702 RESID 126 (D): C 174.107 174.107 176.772 -2.665 RESID 126 (D): CA 54.593 54.593 53.415 1.178 RESID 126 (D): CB 38.726 38.726 40.865 -2.139 RESID 126 (D): H 9.035 9.035 8.880 0.155 RESID 127 (L): N 120.160 120.160 119.737 0.423 RESID 127 (L): C 176.726 176.726 176.580 0.146 RESID 127 (L): CA 54.371 54.371 57.006 -2.635 RESID 127 (L): CB 40.322 40.322 41.702 -1.379 RESID 127 (L): H 8.109 8.109 8.411 -0.302 RESID 128 (S): N 120.909 120.909 112.731 8.178 RESID 128 (S): C 172.038 172.038 173.299 -1.261 RESID 128 (S): CA 57.120 57.120 61.147 -4.027 RESID 128 (S): CB 64.353 64.353 62.822 1.531 RESID 128 (S): H 9.499 9.499 8.486 1.013 RESID 129 (L): N 122.260 122.260 122.475 -0.215 RESID 129 (L): C 176.411 176.411 176.843 -0.432 RESID 129 (L): CA 53.839 53.839 53.823 0.016 RESID 129 (L): CB 42.539 42.539 42.889 -0.350 RESID 129 (L): H 8.182 8.182 8.138 0.044 RESID 130 (K): N 122.490 122.490 124.963 -2.473 RESID 130 (K): C 176.754 176.754 176.322 0.432 RESID 130 (K): CA 55.042 55.042 54.618 0.423 RESID 130 (K): CB 32.518 32.518 34.121 -1.603 RESID 130 (K): H 7.536 7.536 8.612 -1.076 RESID 131 (D): N 123.217 123.217 120.706 2.511 RESID 131 (D): C 175.998 175.998 176.244 -0.246 RESID 131 (D): CA 54.460 54.460 55.715 -1.255 RESID 131 (D): CB 40.233 40.233 40.922 -0.689 RESID 131 (D): H 8.782 8.782 8.625 0.157 RESID 132 (S): N 115.445 115.445 119.761 -4.316 RESID 132 (S): C 171.920 171.920 173.360 -1.440 RESID 132 (S): CA 55.790 55.790 57.401 -1.611 RESID 132 (S): CB 64.087 64.087 63.738 0.349 RESID 132 (S): H 9.016 9.016 8.605 0.411 RESID 133 (W): N 124.389 124.389 123.901 0.488 RESID 133 (W): C 178.243 178.243 175.190 3.053 RESID 133 (W): CA 55.309 55.309 54.587 0.722 RESID 133 (W): CB 31.401 31.401 30.404 0.997 RESID 133 (W): H 7.896 7.896 7.866 0.030 RESID 134 (G): N 107.658 107.658 110.596 -2.938 RESID 134 (G): C 171.123 171.123 172.029 -0.906 RESID 134 (G): CA 44.750 44.750 45.143 -0.393 RESID 134 (G): H 8.896 8.896 8.445 0.451 RESID 135 (A): N 122.244 122.244 122.096 0.148 RESID 135 (A): C 174.875 174.875 175.398 -0.523 RESID 135 (A): CA 51.141 51.141 50.518 0.623 RESID 135 (A): CB 19.306 19.306 21.154 -1.848 RESID 135 (A): H 8.946 8.946 8.362 0.584 RESID 136 (A): N 118.579 118.579 121.740 -3.161 RESID 136 (A): C 175.434 175.434 175.494 -0.060 RESID 136 (A): CA 49.494 49.494 51.568 -2.074 RESID 136 (A): CB 23.207 23.207 21.829 1.378 RESID 136 (A): H 8.111 8.111 8.055 0.056 RESID 137 (G): N 105.005 105.005 108.790 -3.785 RESID 137 (G): C 171.300 171.300 172.326 -1.026 RESID 137 (G): CA 43.182 43.182 45.482 -2.300 RESID 137 (G): H 8.933 8.933 8.086 0.847 RESID 138 (Q): N 115.695 115.695 118.180 -2.485 RESID 138 (Q): CA 53.263 53.263 55.667 -2.404 RESID 138 (Q): H 8.559 8.559 8.214 0.345 RESID 140 (G): N 110.307 110.307 115.857 -5.550 RESID 140 (G): C 171.329 171.329 172.524 -1.195 RESID 140 (G): CA 44.617 44.617 43.736 0.881 RESID 140 (G): H 7.936 7.936 8.775 -0.839 RESID 141 (V): N 112.233 112.233 116.221 -3.988 RESID 141 (V): C 171.979 171.979 174.045 -2.066 RESID 141 (V): CA 59.914 59.914 60.646 -0.732 RESID 141 (V): CB 33.937 33.937 35.218 -1.281 RESID 141 (V): H 8.646 8.646 8.669 -0.023 RESID 142 (D): N 122.520 122.520 121.680 0.840 RESID 142 (D): C 175.259 175.259 173.811 1.448 RESID 142 (D): CA 51.711 51.711 53.093 -1.382 RESID 142 (D): CB 43.780 43.780 45.034 -1.254 RESID 142 (D): H 7.402 7.402 9.236 -1.834 RESID 143 (Y): N 122.331 122.331 126.156 -3.825 RESID 143 (Y): C 173.870 173.870 174.342 -0.472 RESID 143 (Y): CA 54.948 54.948 56.349 -1.401 RESID 143 (Y): CB 40.765 40.765 41.427 -0.662 RESID 143 (Y): H 9.396 9.396 8.030 1.366 RESID 144 (L): N 130.341 130.341 126.306 4.035 RESID 144 (L): C 174.786 174.786 176.208 -1.422 RESID 144 (L): CA 55.524 55.524 54.910 0.614 RESID 144 (L): CB 40.677 40.677 40.431 0.246 RESID 144 (L): H 8.313 8.313 7.895 0.418 RESID 145 (I): N 124.602 124.602 123.268 1.334 RESID 145 (I): C 177.593 177.593 175.761 1.832 RESID 145 (I): CA 60.097 60.097 63.572 -3.475 RESID 145 (I): CB 36.864 36.864 38.331 -1.467 RESID 145 (I): H 8.809 8.809 8.208 0.601 RESID 146 (N): N 118.348 118.348 116.349 1.999 RESID 146 (N): CA 51.318 51.318 52.371 -1.053 RESID 146 (N): CB 36.952 36.952 39.899 -2.947 RESID 146 (N): H 8.362 8.362 8.317 0.045 RESID 147 (R): N 113.940 113.940 119.515 -5.575 RESID 147 (R): C 176.470 176.470 175.818 0.652 RESID 147 (R): CA 58.584 58.584 58.461 0.123 RESID 147 (R): CB 28.705 28.705 30.690 -1.985 RESID 147 (R): H 8.072 8.072 8.780 -0.708 RESID 148 (D): N 112.938 112.938 116.289 -3.351 RESID 148 (D): C 174.373 174.373 174.577 -0.204 RESID 148 (D): CA 54.327 54.327 53.631 0.696 RESID 148 (D): CB 42.628 42.628 41.343 1.285 RESID 148 (D): H 7.668 7.668 8.572 -0.904 RESID 149 (W): N 116.148 116.148 118.720 -2.572 RESID 149 (W): C 175.574 175.574 174.960 0.614 RESID 149 (W): CA 55.486 55.486 55.853 -0.367 RESID 149 (W): CB 31.720 31.720 31.876 -0.156 RESID 149 (W): H 7.788 7.788 7.773 0.015 RESID 150 (L): N 118.106 118.106 121.682 -3.576 RESID 150 (L): C 175.141 175.141 176.018 -0.877 RESID 150 (L): CA 52.155 52.155 53.278 -1.123 RESID 150 (L): CB 44.401 44.401 45.623 -1.222 RESID 150 (L): H 9.306 9.306 8.694 0.612 RESID 151 (V): N 115.211 115.211 119.253 -4.042 RESID 151 (V): C 173.524 173.524 173.824 -0.300 RESID 151 (V): CA 59.299 59.299 62.546 -3.247 RESID 151 (V): CB 33.849 33.849 34.575 -0.726 RESID 151 (V): H 9.293 9.293 8.553 0.740 RESID 152 (N): N 124.526 124.526 126.278 -1.752 RESID 152 (N): CA 51.755 51.755 53.368 -1.613 RESID 152 (N): CB 42.628 42.628 42.119 0.509 RESID 152 (N): H 8.893 8.893 8.933 -0.040 RESID 153 (M): N 118.533 118.533 115.389 3.144 RESID 153 (M): C 173.987 173.987 173.745 0.242 RESID 153 (M): CA 54.017 54.017 55.356 -1.339 RESID 153 (M): CB 36.243 36.243 36.428 -0.186 RESID 153 (M): H 8.003 8.003 8.261 -0.258 RESID 154 (S): N 113.225 113.225 114.989 -1.764 RESID 154 (S): C 172.120 172.120 173.857 -1.737 RESID 154 (S): CA 56.550 56.550 56.823 -0.273 RESID 154 (S): CB 64.619 64.619 65.711 -1.092 RESID 154 (S): H 9.191 9.191 8.612 0.579 RESID 155 (V): N 119.543 119.543 116.404 3.139 RESID 155 (V): C 173.973 173.973 174.413 -0.440 RESID 155 (V): CA 59.382 59.382 60.203 -0.821 RESID 155 (V): H 9.190 9.190 8.171 1.019 RESID 156 (W): N 124.596 124.596 118.549 6.047 RESID 156 (W): C 175.237 175.237 174.285 0.952 RESID 156 (W): CA 53.263 53.263 55.451 -2.188 RESID 156 (W): CB 33.228 33.228 30.139 3.089 RESID 156 (W): H 9.883 9.883 7.358 2.525 RESID 160 (I): N 123.211 123.211 118.658 4.553 RESID 160 (I): C 173.545 173.545 173.196 0.349 RESID 160 (I): CA 60.269 60.269 59.682 0.587 RESID 160 (I): H 7.948 7.948 7.419 0.529 RESID 161 (D): N 128.357 128.357 124.999 3.358 RESID 161 (D): CA 52.421 52.421 54.723 -2.302 RESID 161 (D): CB 41.830 41.830 41.597 0.233 RESID 161 (D): H 8.302 8.302 8.391 -0.089 RESID 162 (T): N 117.472 117.472 122.251 -4.779 RESID 162 (T): CA 57.259 57.259 61.221 -3.962 RESID 162 (T): CB 68.167 68.167 71.114 -2.947 RESID 162 (T): H 8.788 8.788 8.865 -0.077 RESID 163 (T): N 120.189 120.189 125.145 -4.956 RESID 163 (T): CA 60.629 60.629 62.454 -1.825 RESID 163 (T): CB 68.278 68.278 70.234 -1.956 RESID 163 (T): H 8.429 8.429 8.922 -0.493 RESID 164 (A): N 127.991 127.991 129.074 -1.083 RESID 164 (A): C 174.993 174.993 175.246 -0.253 RESID 164 (A): CA 49.190 49.190 50.038 -0.848 RESID 164 (A): CB 18.951 18.951 22.526 -3.575 RESID 164 (A): H 9.428 9.428 8.521 0.907 RESID 165 (N): N 122.214 122.214 119.173 3.041 RESID 165 (N): C 173.047 173.047 173.229 -0.182 RESID 165 (N): CA 51.141 51.141 53.117 -1.976 RESID 165 (N): CB 40.056 40.056 40.337 -0.281 RESID 165 (N): H 9.216 9.216 8.919 0.297 RESID 166 (Y): N 116.330 116.330 116.166 0.164 RESID 166 (Y): C 172.260 172.260 173.461 -1.201 RESID 166 (Y): CA 55.397 55.397 55.877 -0.480 RESID 166 (Y): CB 37.662 37.662 40.310 -2.648 RESID 166 (Y): H 7.816 7.816 8.169 -0.353 RESID 167 (K): N 117.734 117.734 125.610 -7.876 RESID 167 (K): C 174.760 174.760 174.341 0.419 RESID 167 (K): CA 53.751 53.751 54.828 -1.077 RESID 167 (K): CB 34.381 34.381 33.897 0.484 RESID 167 (K): H 9.100 9.100 8.630 0.470 RESID 168 (L): N 121.623 121.623 126.330 -4.707 RESID 168 (L): C 177.877 177.877 177.330 0.547 RESID 168 (L): CA 52.509 52.509 54.010 -1.501 RESID 168 (L): CB 42.894 42.894 43.669 -0.775 RESID 168 (L): H 8.372 8.372 8.619 -0.247 RESID 169 (G): N 119.264 119.264 113.071 6.193 RESID 169 (G): C 175.602 175.602 175.199 0.403 RESID 169 (G): CA 46.257 46.257 45.005 1.252 RESID 169 (G): H 9.603 9.603 8.891 0.712 RESID 170 (G): N 104.659 104.659 103.665 0.994 RESID 170 (G): C 172.570 172.570 174.396 -1.826 RESID 170 (G): CA 44.040 44.040 44.520 -0.480 RESID 170 (G): H 8.381 8.381 8.086 0.295 RESID 171 (A): N 123.570 123.570 121.215 2.355 RESID 171 (A): C 177.569 177.569 177.283 0.286 RESID 171 (A): CA 49.893 49.893 51.213 -1.320 RESID 171 (A): CB 18.330 18.330 19.830 -1.500 RESID 171 (A): H 7.650 7.650 7.218 0.432 RESID 172 (Q): N 124.057 124.057 120.372 3.685 RESID 172 (Q): C 174.869 174.869 175.475 -0.606 RESID 172 (Q): CA 56.018 56.018 54.905 1.113 RESID 172 (Q): CB 28.173 28.173 28.004 0.169 RESID 172 (Q): H 8.840 8.840 8.490 0.350 RESID 173 (Q): N 124.328 124.328 122.903 1.425 RESID 173 (Q): C 174.953 174.953 175.339 -0.386 RESID 173 (Q): CA 52.155 52.155 54.984 -2.829 RESID 173 (Q): CB 29.415 29.415 29.188 0.227 RESID 173 (Q): H 9.023 9.023 7.952 1.071 RESID 174 (H): N 115.629 115.629 118.048 -2.419 RESID 174 (H): C 173.103 173.103 174.093 -0.990 RESID 174 (H): CA 53.446 53.446 55.530 -2.084 RESID 174 (H): CB 29.681 29.681 30.751 -1.070 RESID 174 (H): H 8.227 8.227 8.290 -0.063 RESID 175 (D): N 120.615 120.615 116.778 3.837 RESID 175 (D): C 175.013 175.013 175.476 -0.463 RESID 175 (D): CA 52.731 52.731 53.300 -0.569 RESID 175 (D): CB 45.111 45.111 43.912 1.199 RESID 175 (D): H 8.964 8.964 8.391 0.573 RESID 176 (S): N 118.175 118.175 115.549 2.626 RESID 176 (S): C 173.496 173.496 174.019 -0.523 RESID 176 (S): CA 57.697 57.697 59.192 -1.495 RESID 176 (S): CB 62.757 62.757 63.556 -0.799 RESID 176 (S): H 9.137 9.137 8.462 0.675 RESID 177 (V): N 123.737 123.737 123.889 -0.152 RESID 177 (V): C 173.398 173.398 174.208 -0.810 RESID 177 (V): CA 60.277 60.277 60.672 -0.395 RESID 177 (V): CB 32.518 32.518 35.988 -3.470 RESID 177 (V): H 8.492 8.492 8.491 0.001 RESID 178 (R): N 127.628 127.628 124.802 2.826 RESID 178 (R): C 175.097 175.097 174.749 0.348 RESID 178 (R): CA 54.017 54.017 55.826 -1.809 RESID 178 (R): CB 29.149 29.149 29.652 -0.503 RESID 178 (R): H 8.513 8.513 8.633 -0.120 RESID 182 (W): N 115.616 115.616 119.139 -3.523 RESID 182 (W): C 176.613 176.613 174.754 1.859 RESID 182 (W): CA 55.228 55.228 54.627 0.601 RESID 182 (W): CB 31.809 31.809 29.008 2.801 RESID 182 (W): H 7.491 7.491 8.021 -0.530 RESID 183 (V): N 121.618 121.618 116.314 5.304 RESID 183 (V): CA 58.628 58.628 59.750 -1.122 RESID 183 (V): CB 32.696 32.696 35.658 -2.962 RESID 183 (V): H 9.372 9.372 8.407 0.965 RESID 185 (M): N 129.032 129.032 122.591 6.441 RESID 185 (M): C 172.186 172.186 174.299 -2.113 RESID 185 (M): CA 53.091 53.091 54.648 -1.557 RESID 185 (M): CB 33.405 33.405 35.123 -1.718 RESID 185 (M): H 9.615 9.615 9.049 0.566 RESID 186 (F): N 124.085 124.085 123.189 0.896 RESID 186 (F): C 174.816 174.816 173.501 1.315 RESID 186 (F): CA 55.131 55.131 55.437 -0.306 RESID 186 (F): CB 40.588 40.588 41.554 -0.966 RESID 186 (F): H 7.976 7.976 8.076 -0.100 RESID 187 (S): N 116.369 116.369 115.416 0.953 RESID 187 (S): C 171.305 171.305 172.455 -1.150 RESID 187 (S): CA 57.348 57.348 57.826 -0.478 RESID 187 (S): CB 66.127 66.127 65.088 1.039 RESID 187 (S): H 9.355 9.355 9.075 0.280 RESID 188 (A): N 119.248 119.248 120.848 -1.600 RESID 188 (A): C 175.996 175.996 175.696 0.300 RESID 188 (A): CA 49.085 49.085 50.282 -1.197 RESID 188 (A): CB 21.079 21.079 21.537 -0.458 RESID 188 (A): H 8.300 8.300 8.490 -0.190 RESID 189 (G): N 104.914 104.914 104.540 0.374 RESID 189 (G): C 170.650 170.650 172.545 -1.895 RESID 189 (G): CA 44.046 44.046 44.004 0.042 RESID 189 (G): H 9.235 9.235 7.700 1.535 RESID 190 (Y): N 121.149 121.149 119.749 1.400 RESID 190 (Y): C 173.608 173.608 175.216 -1.608 RESID 190 (Y): CA 55.131 55.131 56.463 -1.332 RESID 190 (Y): CB 42.362 42.362 43.465 -1.103 RESID 190 (Y): H 8.865 8.865 8.958 -0.093 RESID 191 (R): N 125.697 125.697 120.757 4.940 RESID 191 (R): CA 53.529 53.529 56.524 -2.995 RESID 191 (R): CB 29.947 29.947 29.736 0.211 RESID 191 (R): H 7.469 7.469 8.496 -1.027 N HA C CA CB H RESID 3 (E): -8.756 ----- 0.217 -2.867 -2.342 -1.477 RESID 4 (A): -1.321 ----- 0.917 -0.375 -0.297 0.290 RESID 5 (G): 4.559 ----- -0.871 -1.274 ----- 1.347 RESID 6 (E): 1.441 ----- -1.612 0.021 0.829 -0.049 RESID 7 (F): -1.443 ----- -0.109 -2.247 1.272 -0.006 RESID 8 (F): -4.587 ----- -2.705 -1.926 -3.567 -0.581 RESID 9 (M): -0.165 ----- -0.453 -2.874 0.224 -0.725 RESID 10 (R): -4.010 ----- 1.254 -2.003 -2.484 -0.793 RESID 11 (A): -6.710 ----- -0.110 -0.524 -0.683 0.486 RESID 12 (G): -2.802 ----- 0.273 -0.442 ----- -0.294 RESID 13 (S): 3.117 ----- 0.945 -0.389 -1.942 0.607 RESID 14 (A): 1.756 ----- ----- -1.201 -1.573 0.823 RESID 15 (T): -0.227 ----- 1.363 -0.916 -0.254 0.709 RESID 16 (V): 2.176 ----- -1.737 -0.806 -1.393 0.454 RESID 17 (R): 1.114 ----- -1.199 -2.787 -0.140 0.842 RESID 19 (T): 0.699 ----- ----- 0.427 -1.053 -0.117 RESID 20 (E): 4.186 ----- 1.433 -1.096 -0.760 -0.450 RESID 21 (G): -0.473 ----- 1.058 0.317 ----- 0.241 RESID 22 (A): -1.144 ----- 1.995 -0.601 -2.288 0.165 RESID 23 (G): -2.838 ----- -0.702 -0.994 ----- -0.823 RESID 24 (G): 0.077 ----- -0.001 -0.261 ----- 0.188 RESID 25 (T): 0.983 ----- 0.519 -0.276 -0.879 0.150 RESID 26 (L): 1.217 ----- 1.988 -0.347 -1.250 0.384 RESID 27 (G): 0.723 ----- 0.826 -0.291 ----- -0.220 RESID 28 (S): 0.860 ----- ----- -0.562 -1.032 0.248 RESID 29 (L): 4.112 ----- 1.760 -1.052 -2.797 0.558 RESID 30 (G): 0.208 ----- -0.327 -0.924 ----- -0.549 RESID 31 (G): 0.737 ----- 0.481 -0.930 ----- 0.408 RESID 32 (F): -1.621 ----- 1.421 -0.852 -3.586 0.183 RESID 33 (S): 0.994 ----- 0.474 -1.095 0.167 0.688 RESID 34 (V): 4.550 ----- ----- -2.161 0.393 0.321 RESID 35 (T): -1.524 ----- ----- -1.104 1.065 -0.140 RESID 36 (N): -8.530 ----- ----- -1.445 -2.040 0.061 RESID 37 (N): -4.802 ----- ----- 2.158 2.958 0.011 RESID 38 (T): 9.136 ----- ----- -0.958 -0.212 -0.286 RESID 40 (L): -0.991 ----- ----- 0.014 0.381 -1.784 RESID 41 (G): -0.348 ----- -1.400 -1.133 ----- 0.232 RESID 42 (L): -0.619 ----- 0.056 -1.437 2.873 0.065 RESID 43 (T): -8.197 ----- 0.367 -2.893 -1.178 0.366 RESID 44 (F): -6.395 ----- -1.170 -0.672 -1.756 -0.471 RESID 45 (T): -0.092 ----- -1.508 -1.795 -2.631 -1.198 RESID 46 (Y): -3.662 ----- 0.582 -1.792 1.604 0.010 RESID 47 (M): -1.867 ----- -1.360 -5.091 -5.449 -0.653 RESID 48 (A): 1.901 ----- 0.926 -0.776 -1.804 0.217 RESID 49 (T): -5.068 ----- -1.017 -5.081 1.380 0.040 RESID 50 (D): -7.095 ----- -0.434 0.415 -1.405 0.170 RESID 51 (N): -5.429 ----- -2.135 -0.525 2.992 -0.457 RESID 52 (I): -4.172 ----- 1.086 -2.402 -1.037 0.005 RESID 53 (G): -0.622 ----- -0.634 -1.087 ----- 0.209 RESID 54 (V): -1.986 ----- -1.565 -1.663 -0.203 0.161 RESID 55 (E): 0.593 ----- -1.117 -1.249 1.296 0.364 RESID 56 (L): 2.104 ----- -0.127 -2.130 -0.188 0.314 RESID 57 (L): 0.027 ----- -0.200 -0.783 -2.451 0.172 RESID 58 (A): -0.956 ----- -2.283 -1.774 -1.770 0.710 RESID 59 (A): -7.255 ----- -0.117 -1.415 -1.960 -1.288 RESID 60 (T): -9.760 ----- -3.394 -1.489 -5.117 -0.927 RESID 62 (F): 3.077 ----- -0.449 -2.652 0.528 0.212 RESID 63 (R): -6.954 ----- 0.777 -2.537 -2.079 -1.094 RESID 64 (H): 1.886 ----- ----- -2.416 ----- 0.482 RESID 66 (I): 1.711 ----- -0.680 -0.892 -2.750 0.671 RESID 67 (G): 3.387 ----- -0.743 -0.354 ----- 0.262 RESID 68 (T): -9.389 ----- 1.405 -1.784 -0.170 -0.329 RESID 69 (R): 1.327 ----- 1.268 1.509 -2.824 -0.001 RESID 70 (A): -6.247 ----- 1.290 -1.342 -0.709 -0.450 RESID 71 (T): -2.558 ----- 0.516 -1.503 1.268 -0.114 RESID 72 (G): -2.117 ----- 1.813 -1.762 ----- 0.415 RESID 73 (D): 0.201 ----- 2.406 2.496 -5.286 0.978 RESID 74 (I): 1.423 ----- 1.042 0.466 1.435 1.305 RESID 75 (A): 1.125 ----- ----- 0.690 0.061 0.347 RESID 76 (T): -0.939 ----- -1.057 -2.857 0.928 0.051 RESID 77 (V): -4.101 ----- 1.318 -2.173 -0.453 0.311 RESID 78 (H): -3.474 ----- 1.639 -2.858 -1.576 -0.267 RESID 79 (H): -8.269 ----- 0.209 1.242 0.491 0.213 RESID 80 (L): -3.663 ----- 1.882 -1.153 3.688 -0.128 RESID 83 (T): -4.049 ----- -2.167 -0.778 0.426 -0.848 RESID 84 (L): 2.206 ----- -1.092 -2.185 0.492 0.214 RESID 85 (M): -4.192 ----- 1.754 -2.609 -0.922 0.809 RESID 86 (A): -5.883 ----- 0.343 -1.232 -1.880 0.710 RESID 87 (Q): -6.521 ----- 1.825 -2.000 1.478 0.324 RESID 88 (W): 2.926 ----- 1.080 -1.409 -0.656 1.160 RESID 89 (Y): 8.180 ----- 1.609 -0.684 ----- 0.715 RESID 90 (F): -2.714 ----- -0.164 -2.840 -0.978 0.217 RESID 91 (G): 1.995 ----- -0.177 -0.734 ----- 1.112 RESID 92 (D): -3.631 ----- 0.878 -2.845 -0.569 0.349 RESID 93 (A): -10.401 ----- 2.829 0.359 -2.220 0.443 RESID 94 (S): 1.648 ----- 1.450 -0.697 -0.705 0.720 RESID 95 (S): 5.386 ----- ----- -0.889 -0.152 -0.687 RESID 96 (K): 2.138 ----- ----- -2.126 -1.901 0.884 RESID 97 (F): -0.062 ----- ----- -0.888 -0.921 -0.284 RESID 98 (R): 1.521 ----- -0.719 -0.587 0.046 -0.039 RESID 100 (Y): 1.993 ----- -0.358 -2.728 -1.933 0.480 RESID 101 (V): -14.688 ----- -0.385 -2.208 -0.773 0.281 RESID 102 (G): -5.463 ----- -0.663 1.173 ----- -0.489 RESID 103 (A): -2.637 ----- -0.170 -1.639 0.259 0.843 RESID 104 (G): -2.882 ----- -0.500 1.049 ----- -0.288 RESID 105 (I): -1.366 ----- -2.042 -2.809 1.179 0.881 RESID 106 (N): -1.552 ----- -2.461 -0.003 1.097 1.163 RESID 107 (Y): -0.597 ----- -1.773 -2.898 2.299 -0.226 RESID 108 (T): -1.426 ----- -0.799 -0.207 -1.846 -0.186 RESID 109 (T): 2.443 ----- -3.123 -3.402 ----- -0.134 RESID 112 (D): -3.946 ----- 0.684 0.441 -4.367 0.511 RESID 113 (N): 2.082 ----- 1.797 -3.371 0.260 0.524 RESID 114 (G): 1.144 ----- -1.555 0.645 ----- 0.487 RESID 115 (F): 1.737 ----- 2.328 -0.855 0.784 0.309 RESID 116 (N): -2.627 ----- -0.076 -2.369 -2.149 0.410 RESID 117 (D): -2.933 ----- 0.579 -0.123 -1.783 -0.239 RESID 118 (H): 1.166 ----- 0.337 -1.511 -2.637 0.131 RESID 119 (G): -0.499 ----- -0.857 -0.348 ----- 0.535 RESID 120 (K): 1.201 ----- 2.083 -0.864 -1.746 0.336 RESID 121 (E): 1.522 ----- -0.118 -0.890 -1.814 0.393 RESID 122 (A): 0.624 ----- -1.234 -1.349 -2.655 -0.596 RESID 123 (G): -1.757 ----- 1.340 -0.834 ----- -0.152 RESID 124 (L): 4.297 ----- 2.197 -2.233 -6.504 -0.386 RESID 125 (S): 1.144 ----- 0.914 -1.686 1.291 0.745 RESID 126 (D): -6.702 ----- -2.665 1.178 -2.139 0.155 RESID 127 (L): 0.423 ----- 0.146 -2.635 -1.379 -0.302 RESID 128 (S): 8.178 ----- -1.261 -4.027 1.531 1.013 RESID 129 (L): -0.215 ----- -0.432 0.016 -0.350 0.044 RESID 130 (K): -2.473 ----- 0.432 0.423 -1.603 -1.076 RESID 131 (D): 2.511 ----- -0.246 -1.255 -0.689 0.157 RESID 132 (S): -4.316 ----- -1.440 -1.611 0.349 0.411 RESID 133 (W): 0.488 ----- 3.053 0.722 0.997 0.030 RESID 134 (G): -2.938 ----- -0.906 -0.393 ----- 0.451 RESID 135 (A): 0.148 ----- -0.523 0.623 -1.848 0.584 RESID 136 (A): -3.161 ----- -0.060 -2.074 1.378 0.056 RESID 137 (G): -3.785 ----- -1.026 -2.300 ----- 0.847 RESID 138 (Q): -2.485 ----- ----- -2.404 ----- 0.345 RESID 140 (G): -5.550 ----- -1.195 0.881 ----- -0.839 RESID 141 (V): -3.988 ----- -2.066 -0.732 -1.281 -0.023 RESID 142 (D): 0.840 ----- 1.448 -1.382 -1.254 -1.834 RESID 143 (Y): -3.825 ----- -0.472 -1.401 -0.662 1.366 RESID 144 (L): 4.035 ----- -1.422 0.614 0.246 0.418 RESID 145 (I): 1.334 ----- 1.832 -3.475 -1.467 0.601 RESID 146 (N): 1.999 ----- ----- -1.053 -2.947 0.045 RESID 147 (R): -5.575 ----- 0.652 0.123 -1.985 -0.708 RESID 148 (D): -3.351 ----- -0.204 0.696 1.285 -0.904 RESID 149 (W): -2.572 ----- 0.614 -0.367 -0.156 0.015 RESID 150 (L): -3.576 ----- -0.877 -1.123 -1.222 0.612 RESID 151 (V): -4.042 ----- -0.300 -3.247 -0.726 0.740 RESID 152 (N): -1.752 ----- ----- -1.613 0.509 -0.040 RESID 153 (M): 3.144 ----- 0.242 -1.339 -0.186 -0.258 RESID 154 (S): -1.764 ----- -1.737 -0.273 -1.092 0.579 RESID 155 (V): 3.139 ----- -0.440 -0.821 ----- 1.019 RESID 156 (W): 6.047 ----- 0.952 -2.188 3.089 2.525 RESID 160 (I): 4.553 ----- 0.349 0.587 ----- 0.529 RESID 161 (D): 3.358 ----- ----- -2.302 0.233 -0.089 RESID 162 (T): -4.779 ----- ----- -3.962 -2.947 -0.077 RESID 163 (T): -4.956 ----- ----- -1.825 -1.956 -0.493 RESID 164 (A): -1.083 ----- -0.253 -0.848 -3.575 0.907 RESID 165 (N): 3.041 ----- -0.182 -1.976 -0.281 0.297 RESID 166 (Y): 0.164 ----- -1.201 -0.480 -2.648 -0.353 RESID 167 (K): -7.876 ----- 0.419 -1.077 0.484 0.470 RESID 168 (L): -4.707 ----- 0.547 -1.501 -0.775 -0.247 RESID 169 (G): 6.193 ----- 0.403 1.252 ----- 0.712 RESID 170 (G): 0.994 ----- -1.826 -0.480 ----- 0.295 RESID 171 (A): 2.355 ----- 0.286 -1.320 -1.500 0.432 RESID 172 (Q): 3.685 ----- -0.606 1.113 0.169 0.350 RESID 173 (Q): 1.425 ----- -0.386 -2.829 0.227 1.071 RESID 174 (H): -2.419 ----- -0.990 -2.084 -1.070 -0.063 RESID 175 (D): 3.837 ----- -0.463 -0.569 1.199 0.573 RESID 176 (S): 2.626 ----- -0.523 -1.495 -0.799 0.675 RESID 177 (V): -0.152 ----- -0.810 -0.395 -3.470 0.001 RESID 178 (R): 2.826 ----- 0.348 -1.809 -0.503 -0.120 RESID 182 (W): -3.523 ----- 1.859 0.601 2.801 -0.530 RESID 183 (V): 5.304 ----- ----- -1.122 -2.962 0.965 RESID 185 (M): 6.441 ----- -2.113 -1.557 -1.718 0.566 RESID 186 (F): 0.896 ----- 1.315 -0.306 -0.966 -0.100 RESID 187 (S): 0.953 ----- -1.150 -0.478 1.039 0.280 RESID 188 (A): -1.600 ----- 0.300 -1.197 -0.458 -0.190 RESID 189 (G): 0.374 ----- -1.895 0.042 ----- 1.535 RESID 190 (Y): 1.400 ----- -1.608 -1.332 -1.103 -0.093 RESID 191 (R): 4.940 ----- ----- -2.995 0.211 -1.027 DATA CS_STAT_INFO N RMS: 3.956 ppm Count: 173 Average Difference: 0.813 +/- 3.883 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: 1.290 ppm Count: 151 Average Difference: 0.066 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 1.732 ppm Count: 173 Average Difference: 1.163 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.973 ppm Count: 143 Average Difference: 0.809 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 173 Average Difference: -0.148 +/- 0.619 ppm