For BMRB entry 18792: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 120.620 4.166 RESID 4 (A): C 178.272 178.272 178.552 -0.280 RESID 4 (A): CA 52.566 52.566 53.228 -0.662 RESID 4 (A): CB 18.234 18.234 19.691 -1.457 RESID 4 (A): H 8.414 8.414 8.332 0.082 RESID 5 (M): N 119.681 119.681 117.000 2.681 RESID 5 (M): C 176.929 176.929 176.865 0.064 RESID 5 (M): CA 55.594 55.594 55.581 0.014 RESID 5 (M): CB 31.540 31.540 31.886 -0.346 RESID 5 (M): H 8.336 8.336 7.953 0.383 RESID 6 (S): N 116.162 116.162 118.070 -1.908 RESID 6 (S): C 175.924 175.924 176.028 -0.104 RESID 6 (S): CA 59.009 59.009 61.385 -2.376 RESID 6 (S): CB 62.537 62.537 62.744 -0.207 RESID 6 (S): H 8.272 8.272 8.252 0.020 RESID 7 (Q): N 122.263 122.263 120.615 1.648 RESID 7 (Q): C 177.027 177.027 178.313 -1.286 RESID 7 (Q): CA 56.270 56.270 58.989 -2.719 RESID 7 (Q): CB 27.739 27.739 28.653 -0.914 RESID 7 (Q): H 8.314 8.314 8.632 -0.318 RESID 8 (S): N 116.625 116.625 115.608 1.017 RESID 8 (S): C 176.457 176.457 176.573 -0.116 RESID 8 (S): CA 59.650 59.650 62.122 -2.472 RESID 8 (S): CB 62.226 62.226 62.950 -0.724 RESID 8 (S): H 8.333 8.333 7.823 0.510 RESID 9 (N): N 121.307 121.307 120.442 0.865 RESID 9 (N): C 177.419 177.419 177.498 -0.079 RESID 9 (N): CA 55.487 55.487 56.181 -0.694 RESID 9 (N): CB 37.133 37.133 38.796 -1.663 RESID 9 (N): H 8.611 8.611 8.008 0.603 RESID 10 (R): N 119.830 119.830 119.375 0.455 RESID 10 (R): C 177.615 177.615 178.457 -0.842 RESID 10 (R): CA 59.258 59.258 59.790 -0.532 RESID 10 (R): CB 28.199 28.199 30.069 -1.870 RESID 10 (R): H 7.996 7.996 8.746 -0.750 RESID 11 (E): N 117.270 117.270 120.564 -3.294 RESID 11 (E): C 179.649 179.649 178.805 0.844 RESID 11 (E): CA 59.009 59.009 59.409 -0.400 RESID 11 (E): CB 28.121 28.121 29.530 -1.409 RESID 11 (E): H 7.885 7.885 7.979 -0.094 RESID 12 (L): N 119.900 119.900 119.885 0.015 RESID 12 (L): C 178.473 178.473 179.127 -0.654 RESID 12 (L): CA 57.693 57.693 58.128 -0.435 RESID 12 (L): CB 40.629 40.629 41.925 -1.296 RESID 12 (L): H 7.691 7.691 8.119 -0.428 RESID 13 (V): N 117.320 117.320 118.706 -1.386 RESID 13 (V): C 177.272 177.272 178.525 -1.253 RESID 13 (V): CA 67.156 67.156 66.584 0.572 RESID 13 (V): CB 31.229 31.229 31.039 0.190 RESID 13 (V): H 7.629 7.629 7.778 -0.149 RESID 14 (V): N 116.659 116.659 120.608 -3.949 RESID 14 (V): C 178.718 178.718 177.765 0.953 RESID 14 (V): CA 66.516 66.516 66.760 -0.244 RESID 14 (V): CB 30.374 30.374 31.519 -1.145 RESID 14 (V): H 8.210 8.210 7.890 0.320 RESID 15 (D): N 120.374 120.374 121.183 -0.809 RESID 15 (D): C 177.557 177.557 178.014 -0.457 RESID 15 (D): CA 58.476 58.476 56.862 1.614 RESID 15 (D): CB 42.553 42.553 40.885 1.668 RESID 15 (D): H 7.967 7.967 8.616 -0.649 RESID 16 (F): N 119.864 119.864 120.529 -0.665 RESID 16 (F): C 178.252 178.252 177.237 1.015 RESID 16 (F): CA 62.780 62.780 61.894 0.886 RESID 16 (F): CB 39.060 39.060 39.162 -0.102 RESID 16 (F): H 8.228 8.228 7.879 0.349 RESID 17 (L): N 116.312 116.312 119.327 -3.015 RESID 17 (L): C 179.649 179.649 178.968 0.681 RESID 17 (L): CA 57.764 57.764 58.359 -0.595 RESID 17 (L): CB 40.085 40.085 41.885 -1.800 RESID 17 (L): H 8.766 8.766 8.159 0.607 RESID 18 (S): N 113.715 113.715 115.801 -2.086 RESID 18 (S): C 177.362 177.362 176.647 0.715 RESID 18 (S): CA 61.948 61.948 61.567 0.381 RESID 18 (S): CB 63.003 63.003 63.458 -0.455 RESID 18 (S): H 8.384 8.384 8.324 0.060 RESID 19 (Y): N 124.570 124.570 122.749 1.821 RESID 19 (Y): C 178.415 178.415 178.046 0.369 RESID 19 (Y): CA 59.764 59.764 61.176 -1.412 RESID 19 (Y): CB 37.016 37.016 38.265 -1.249 RESID 19 (Y): H 8.155 8.155 8.750 -0.595 RESID 20 (K): N 119.739 119.739 119.675 0.064 RESID 20 (K): C 180.456 180.456 178.930 1.526 RESID 20 (K): CA 56.488 56.488 58.911 -2.423 RESID 20 (K): CB 28.159 28.159 32.250 -4.091 RESID 20 (K): H 8.224 8.224 7.935 0.289 RESID 21 (L): N 118.092 118.092 120.667 -2.575 RESID 21 (L): C 179.989 179.989 178.781 1.208 RESID 21 (L): CA 58.126 58.126 58.391 -0.265 RESID 21 (L): CB 39.608 39.608 41.749 -2.141 RESID 21 (L): H 8.586 8.586 8.001 0.585 RESID 22 (S): N 117.304 117.304 112.854 4.450 RESID 22 (S): C 180.152 180.152 177.067 3.085 RESID 22 (S): CA 61.287 61.287 60.350 0.937 RESID 22 (S): H 8.266 8.266 7.680 0.586 RESID 23 (Q): N 122.497 122.497 121.352 1.145 RESID 23 (Q): C 177.297 177.297 177.733 -0.436 RESID 23 (Q): CA 57.942 57.942 58.389 -0.447 RESID 23 (Q): CB 27.811 27.811 28.738 -0.927 RESID 23 (Q): H 7.571 7.571 7.881 -0.310 RESID 24 (K): N 116.038 116.038 116.645 -0.607 RESID 24 (K): C 175.704 175.704 177.417 -1.713 RESID 24 (K): CA 53.495 53.495 56.729 -3.234 RESID 24 (K): CB 31.229 31.229 32.898 -1.669 RESID 24 (K): H 7.134 7.134 7.732 -0.598 RESID 25 (G): N 105.283 105.283 106.625 -1.342 RESID 25 (G): C 174.013 174.013 173.069 0.944 RESID 25 (G): CA 44.779 44.779 44.387 0.392 RESID 25 (G): H 7.483 7.483 7.918 -0.435 RESID 26 (Y): N 119.547 119.547 122.681 -3.134 RESID 26 (Y): C 175.122 175.122 173.744 1.378 RESID 26 (Y): CA 55.132 55.132 57.303 -2.171 RESID 26 (Y): CB 40.080 40.080 39.465 0.616 RESID 26 (Y): H 7.788 7.788 7.667 0.121 RESID 27 (S): N 115.088 115.088 122.221 -7.133 RESID 27 (S): C 174.452 174.452 174.839 -0.387 RESID 27 (S): CA 56.306 56.306 57.039 -0.734 RESID 27 (S): CB 63.921 63.921 64.820 -0.899 RESID 27 (S): H 8.473 8.473 8.473 -0.000 RESID 28 (W): N 127.014 127.014 125.985 1.029 RESID 28 (W): C 177.002 177.002 177.598 -0.596 RESID 28 (W): CA 59.472 59.472 60.209 -0.737 RESID 28 (W): CB 29.830 29.830 29.103 0.727 RESID 28 (W): H 8.897 8.897 9.254 -0.357 RESID 29 (S): N 112.044 112.044 113.931 -1.887 RESID 29 (S): C 175.106 175.106 174.323 0.783 RESID 29 (S): CA 59.472 59.472 58.404 1.069 RESID 29 (S): CB 62.226 62.226 62.249 -0.023 RESID 29 (S): H 8.129 8.129 8.217 -0.088 RESID 30 (Q): N 119.160 119.160 120.311 -1.151 RESID 30 (Q): C 176.218 176.218 175.712 0.506 RESID 30 (Q): CA 56.412 56.412 56.961 -0.549 RESID 30 (Q): CB 27.578 27.578 28.941 -1.363 RESID 30 (Q): H 7.370 7.370 7.466 -0.096 RESID 31 (F): N 116.277 116.277 114.981 1.296 RESID 31 (F): C 175.217 175.217 175.718 -0.501 RESID 31 (F): CA 56.234 56.234 58.211 -1.977 RESID 31 (F): CB 39.066 39.066 36.196 2.870 RESID 31 (F): H 7.248 7.248 7.159 0.089 RESID 32 (S): N 113.683 113.683 117.808 -4.125 RESID 32 (S): C 173.793 173.793 174.717 -0.924 RESID 32 (S): CA 57.124 57.124 59.588 -2.464 RESID 32 (S): CB 63.081 63.081 62.156 0.926 RESID 32 (S): H 7.242 7.242 8.253 -1.011 RESID 33 (D): N 122.195 122.195 120.571 1.624 RESID 33 (D): C 176.394 176.394 175.533 0.861 RESID 33 (D): CA 53.748 53.748 55.169 -1.421 RESID 33 (D): CB 40.398 40.398 39.082 1.316 RESID 33 (D): H 8.257 8.257 8.387 -0.130 RESID 34 (V): N 118.913 118.913 114.961 3.952 RESID 34 (V): C 176.328 176.328 175.151 1.177 RESID 34 (V): CA 61.891 61.891 63.487 -1.597 RESID 34 (V): CB 32.015 32.015 30.473 1.542 RESID 34 (V): H 7.852 7.852 7.911 -0.059 RESID 35 (E): N 124.205 124.205 120.217 3.988 RESID 35 (E): C 176.586 176.586 176.547 0.039 RESID 35 (E): CA 56.057 56.057 56.437 -0.380 RESID 35 (E): CB 28.898 28.898 30.627 -1.729 RESID 35 (E): H 8.401 8.401 8.198 0.203 RESID 36 (E): N 121.670 121.670 123.530 -1.860 RESID 36 (E): C 176.218 176.218 175.642 0.576 RESID 36 (E): CA 55.988 55.988 56.906 -0.918 RESID 36 (E): CB 29.442 29.442 31.336 -1.894 RESID 36 (E): H 8.239 8.239 8.815 -0.576 RESID 37 (N): N 119.252 119.252 117.968 1.284 RESID 37 (N): C 175.003 175.003 173.830 1.173 RESID 37 (N): CA 52.655 52.655 54.256 -1.601 RESID 37 (N): CB 38.212 38.212 38.627 -0.415 RESID 37 (N): H 8.412 8.412 8.646 -0.234 RESID 38 (R): N 121.622 121.622 122.125 -0.503 RESID 38 (R): C 176.610 176.610 175.065 1.545 RESID 38 (R): CA 55.364 55.364 56.009 -0.645 RESID 38 (R): CB 29.419 29.419 30.901 -1.482 RESID 38 (R): H 8.227 8.227 8.454 -0.227 RESID 39 (T): N 115.681 115.681 115.101 0.580 RESID 39 (T): C 174.500 174.500 173.813 0.687 RESID 39 (T): CA 61.606 61.606 62.030 -0.424 RESID 39 (T): CB 69.163 69.163 69.660 -0.497 RESID 39 (T): H 8.173 8.173 8.013 0.160 RESID 40 (E): N 122.708 122.708 119.764 2.944 RESID 40 (E): C 175.728 175.728 175.672 0.056 RESID 40 (E): CA 55.772 55.772 56.435 -0.664 RESID 40 (E): CB 29.054 29.054 28.562 0.492 RESID 40 (E): H 8.298 8.298 8.540 -0.242 RESID 41 (A): N 125.922 125.922 123.683 2.239 RESID 41 (A): C 175.557 175.557 176.179 -0.622 RESID 41 (A): CA 49.973 49.973 51.518 -1.545 RESID 41 (A): CB 17.245 17.245 19.075 -1.830 RESID 41 (A): H 8.212 8.212 8.092 0.120 RESID 43 (E): N 120.783 120.783 114.153 6.630 RESID 43 (E): C 177.174 177.174 177.329 -0.155 RESID 43 (E): CA 56.341 56.341 56.790 -0.449 RESID 43 (E): CB 29.287 29.287 27.409 1.879 RESID 43 (E): H 8.519 8.519 8.573 -0.054 RESID 44 (G): N 110.022 110.022 106.969 3.053 RESID 44 (G): C 174.773 174.773 174.537 0.236 RESID 44 (G): CA 45.028 45.028 46.471 -1.443 RESID 44 (G): H 8.429 8.429 8.884 -0.456 RESID 45 (T): N 112.790 112.790 112.314 0.476 RESID 45 (T): C 175.726 175.726 174.868 0.858 RESID 45 (T): CA 61.987 61.987 61.913 0.074 RESID 45 (T): CB 69.304 69.304 69.444 -0.140 RESID 45 (T): H 8.125 8.125 7.956 0.169 RESID 46 (E): N 122.752 122.752 120.661 2.091 RESID 46 (E): C 177.419 177.419 175.882 1.537 RESID 46 (E): CA 57.231 57.231 56.574 0.657 RESID 46 (E): CB 28.199 28.199 31.060 -2.861 RESID 46 (E): H 8.765 8.765 8.164 0.601 RESID 47 (S): N 114.895 114.895 113.953 0.942 RESID 47 (S): C 175.826 175.826 174.980 0.846 RESID 47 (S): CA 58.582 58.582 58.650 -0.068 RESID 47 (S): CB 62.537 62.537 62.773 -0.236 RESID 47 (S): H 8.355 8.355 8.179 0.176 RESID 48 (E): N 122.429 122.429 119.682 2.747 RESID 48 (E): C 178.099 178.099 177.625 0.474 RESID 48 (E): CA 58.618 58.618 58.585 0.033 RESID 48 (E): CB 28.475 28.475 29.197 -0.722 RESID 48 (E): H 8.139 8.139 8.529 -0.390 RESID 49 (A): N 120.374 120.374 122.657 -2.283 RESID 49 (A): C 180.843 180.843 179.368 1.475 RESID 49 (A): CA 54.483 54.483 55.109 -0.626 RESID 49 (A): CB 17.435 17.435 18.043 -0.608 RESID 49 (A): H 8.079 8.079 8.216 -0.137 RESID 50 (V): N 118.599 118.599 118.994 -0.395 RESID 50 (V): C 176.921 176.921 177.506 -0.585 RESID 50 (V): CA 65.560 65.560 65.572 -0.012 RESID 50 (V): CB 30.297 30.297 30.855 -0.558 RESID 50 (V): H 7.419 7.419 7.831 -0.412 RESID 51 (K): N 117.469 117.469 120.991 -3.522 RESID 51 (K): C 179.061 179.061 178.764 0.297 RESID 51 (K): CA 59.223 59.223 59.520 -0.297 RESID 51 (K): CB 30.996 30.996 31.756 -0.760 RESID 51 (K): H 7.359 7.359 7.740 -0.381 RESID 52 (Q): N 115.930 115.930 118.146 -2.216 RESID 52 (Q): C 177.713 177.713 178.014 -0.301 RESID 52 (Q): CA 58.476 58.476 58.790 -0.314 RESID 52 (Q): CB 26.568 26.568 28.738 -2.170 RESID 52 (Q): H 8.025 8.025 8.230 -0.205 RESID 53 (A): N 119.782 119.782 122.796 -3.014 RESID 53 (A): C 180.008 180.008 179.671 0.337 RESID 53 (A): CA 54.385 54.385 54.741 -0.356 RESID 53 (A): CB 17.515 17.515 18.388 -0.873 RESID 53 (A): H 7.655 7.655 7.814 -0.159 RESID 54 (L): N 120.443 120.443 119.301 1.142 RESID 54 (L): C 179.330 179.330 178.598 0.732 RESID 54 (L): CA 58.013 58.013 56.910 1.103 RESID 54 (L): CB 40.862 40.862 41.780 -0.918 RESID 54 (L): H 8.419 8.419 8.260 0.159 RESID 55 (R): N 118.423 118.423 120.108 -1.685 RESID 55 (R): C 178.767 178.767 178.686 0.081 RESID 55 (R): CA 60.397 60.397 59.576 0.821 RESID 55 (R): CB 28.743 28.743 29.968 -1.226 RESID 55 (R): H 8.062 8.062 8.037 0.025 RESID 56 (E): N 115.988 115.988 118.306 -2.318 RESID 56 (E): C 180.090 180.090 178.584 1.506 RESID 56 (E): CA 58.760 58.760 59.582 -0.822 RESID 56 (E): CB 28.354 28.354 29.584 -1.230 RESID 56 (E): H 7.772 7.772 8.412 -0.640 RESID 57 (A): N 122.837 122.837 121.875 0.962 RESID 57 (A): C 181.861 181.861 179.958 1.903 RESID 57 (A): CA 54.634 54.634 54.892 -0.258 RESID 57 (A): CB 18.473 18.473 18.800 -0.327 RESID 57 (A): H 8.774 8.774 7.952 0.822 RESID 58 (G): N 108.409 108.409 106.313 2.096 RESID 58 (G): C 175.331 175.331 175.764 -0.433 RESID 58 (G): CA 46.668 46.668 46.668 -0.000 RESID 58 (G): H 9.073 9.073 8.498 0.575 RESID 59 (D): N 122.074 122.074 122.182 -0.108 RESID 59 (D): C 179.023 179.023 178.136 0.887 RESID 59 (D): CA 57.302 57.302 57.632 -0.330 RESID 59 (D): CB 38.842 38.842 41.250 -2.408 RESID 59 (D): H 8.049 8.049 8.151 -0.102 RESID 60 (E): N 120.131 120.131 119.920 0.211 RESID 60 (E): C 178.522 178.522 178.871 -0.349 RESID 60 (E): CA 59.009 59.009 59.770 -0.762 RESID 60 (E): CB 28.199 28.199 29.823 -1.624 RESID 60 (E): H 8.136 8.136 8.122 0.014 RESID 61 (F): N 121.309 121.309 120.280 1.029 RESID 61 (F): C 176.904 176.904 178.022 -1.118 RESID 61 (F): CA 61.322 61.322 60.993 0.329 RESID 61 (F): CB 38.609 38.609 39.646 -1.037 RESID 61 (F): H 8.523 8.523 8.060 0.463 RESID 62 (E): N 115.971 115.971 119.953 -3.982 RESID 62 (E): C 177.713 177.713 177.993 -0.280 RESID 62 (E): CA 58.191 58.191 58.732 -0.541 RESID 62 (E): CB 28.277 28.277 29.194 -0.917 RESID 62 (E): H 7.969 7.969 8.265 -0.296 RESID 63 (L): N 116.703 116.703 117.085 -0.382 RESID 63 (L): C 178.963 178.963 179.337 -0.374 RESID 63 (L): CA 56.412 56.412 56.753 -0.341 RESID 63 (L): CB 41.406 41.406 42.297 -0.891 RESID 63 (L): H 7.347 7.347 8.086 -0.739 RESID 64 (R): N 117.453 117.453 115.476 1.977 RESID 64 (R): C 177.297 177.297 176.415 0.882 RESID 64 (R): CA 57.337 57.337 56.644 0.693 RESID 64 (R): CB 29.597 29.597 31.532 -1.935 RESID 64 (R): H 7.995 7.995 7.953 0.042 RESID 65 (Y): N 118.956 118.956 120.368 -1.412 RESID 65 (Y): C 175.278 175.278 174.184 1.094 RESID 65 (Y): CA 55.701 55.701 56.951 -1.250 RESID 65 (Y): CB 35.986 35.986 39.979 -3.993 RESID 65 (Y): H 7.909 7.909 7.996 -0.087 RESID 66 (R): N 119.438 119.438 120.199 -0.761 RESID 66 (R): C 178.424 178.424 177.248 1.176 RESID 66 (R): CA 58.476 58.476 57.213 1.263 RESID 66 (R): CB 28.821 28.821 29.893 -1.072 RESID 66 (R): H 7.244 7.244 8.394 -1.150 RESID 67 (R): N 118.936 118.936 120.464 -1.528 RESID 67 (R): C 177.542 177.542 177.357 0.185 RESID 67 (R): CA 57.444 57.444 59.387 -1.943 RESID 67 (R): CB 28.121 28.121 29.672 -1.551 RESID 67 (R): H 8.417 8.417 7.920 0.497 RESID 68 (A): N 121.797 121.797 121.294 0.503 RESID 68 (A): C 180.337 180.337 179.394 0.943 RESID 68 (A): CA 54.136 54.136 54.209 -0.073 RESID 68 (A): CB 17.467 17.467 18.165 -0.698 RESID 68 (A): H 7.827 7.827 7.591 0.236 RESID 69 (F): N 115.986 115.986 119.498 -3.512 RESID 69 (F): C 177.468 177.468 177.136 0.332 RESID 69 (F): CA 58.049 58.049 60.289 -2.240 RESID 69 (F): CB 37.599 37.599 38.632 -1.033 RESID 69 (F): H 8.517 8.517 7.877 0.640 RESID 70 (S): N 116.526 116.526 114.399 2.127 RESID 70 (S): C 177.640 177.640 176.549 1.091 RESID 70 (S): CA 61.073 61.073 61.139 -0.066 RESID 70 (S): CB 61.993 61.993 62.781 -0.788 RESID 70 (S): H 8.152 8.152 7.912 0.240 RESID 71 (D): N 121.181 121.181 122.783 -1.602 RESID 71 (D): C 178.546 178.546 178.218 0.328 RESID 71 (D): CA 56.448 56.448 57.338 -0.890 RESID 71 (D): CB 39.231 39.231 40.706 -1.475 RESID 71 (D): H 8.356 8.356 7.582 0.774 RESID 72 (L): N 120.747 120.747 119.936 0.811 RESID 72 (L): C 178.963 178.963 178.545 0.418 RESID 72 (L): CA 57.444 57.444 58.327 -0.883 RESID 72 (L): CB 41.017 41.017 41.506 -0.489 RESID 72 (L): H 7.738 7.738 8.532 -0.794 RESID 73 (T): N 109.432 109.432 112.921 -3.489 RESID 73 (T): C 177.481 177.481 176.076 1.405 RESID 73 (T): CA 65.128 65.128 65.197 -0.069 RESID 73 (T): CB 67.720 67.720 68.283 -0.563 RESID 73 (T): H 8.296 8.296 7.558 0.738 RESID 74 (S): N 115.862 115.862 114.493 1.369 RESID 74 (S): C 175.361 175.361 175.338 0.023 RESID 74 (S): CA 60.112 60.112 60.401 -0.289 RESID 74 (S): CB 62.537 62.537 63.163 -0.626 RESID 74 (S): H 7.629 7.629 8.066 -0.437 RESID 75 (Q): N 118.551 118.551 118.295 0.256 RESID 75 (Q): C 176.316 176.316 176.184 0.132 RESID 75 (Q): CA 56.804 56.804 56.872 -0.068 RESID 75 (Q): CB 28.277 28.277 30.571 -2.294 RESID 75 (Q): H 7.640 7.640 7.535 0.105 RESID 76 (L): N 118.313 118.313 119.824 -1.511 RESID 76 (L): C 174.160 174.160 176.933 -2.773 RESID 76 (L): CA 54.740 54.740 55.092 -0.352 RESID 76 (L): CB 42.727 42.727 42.484 0.243 RESID 76 (L): H 7.411 7.411 7.733 -0.322 RESID 77 (H): N 120.104 120.104 120.340 -0.236 RESID 77 (H): C 174.528 174.528 175.386 -0.858 RESID 77 (H): CA 54.207 54.207 59.629 -5.422 RESID 77 (H): CB 27.966 27.966 30.644 -2.678 RESID 77 (H): H 8.117 8.117 8.198 -0.081 RESID 78 (I): N 122.298 122.298 114.969 7.329 RESID 78 (I): C 174.240 174.240 173.988 0.252 RESID 78 (I): CA 61.402 61.402 61.751 -0.348 RESID 78 (I): CB 37.591 37.591 40.057 -2.466 RESID 78 (I): H 8.655 8.655 7.735 0.920 RESID 79 (T): N 116.442 116.442 119.582 -3.140 RESID 79 (T): C 174.291 174.291 174.139 0.152 RESID 79 (T): CA 61.632 61.632 57.978 3.654 RESID 79 (T): CB 68.704 68.704 69.456 -0.751 RESID 79 (T): H 8.245 8.245 8.165 0.080 RESID 84 (Y): N 120.888 120.888 120.884 0.004 RESID 84 (Y): C 176.708 176.708 177.152 -0.444 RESID 84 (Y): CA 60.432 60.432 61.942 -1.510 RESID 84 (Y): CB 36.745 36.745 38.869 -2.124 RESID 84 (Y): H 8.733 8.733 8.760 -0.027 RESID 85 (Q): N 114.530 114.530 118.263 -3.733 RESID 85 (Q): C 178.473 178.473 178.355 0.118 RESID 85 (Q): CA 59.294 59.294 59.721 -0.427 RESID 85 (Q): CB 26.801 26.801 28.483 -1.682 RESID 85 (Q): H 8.413 8.413 8.944 -0.531 RESID 86 (S): N 114.032 114.032 115.836 -1.804 RESID 86 (S): C 178.473 178.473 176.329 2.144 RESID 86 (S): CA 62.175 62.175 61.793 0.382 RESID 86 (S): CB 63.252 63.252 62.809 0.443 RESID 86 (S): H 7.258 7.258 7.810 -0.552 RESID 88 (E): N 119.386 119.386 119.330 0.056 RESID 88 (E): C 177.199 177.199 178.099 -0.900 RESID 88 (E): CA 58.582 58.582 59.512 -0.930 RESID 88 (E): CB 28.976 28.976 29.081 -0.105 RESID 88 (E): H 8.534 8.534 8.373 0.161 RESID 89 (Q): N 114.678 114.678 119.150 -4.472 RESID 89 (Q): C 178.669 178.669 178.226 0.443 RESID 89 (Q): CA 58.582 58.582 59.056 -0.474 RESID 89 (Q): CB 27.422 27.422 28.875 -1.453 RESID 89 (Q): H 7.500 7.500 7.578 -0.078 RESID 90 (V): N 118.174 118.174 117.068 1.106 RESID 90 (V): C 178.081 178.081 177.675 0.406 RESID 90 (V): CA 65.555 65.555 65.696 -0.141 RESID 90 (V): CB 30.607 30.607 30.231 0.376 RESID 90 (V): H 7.017 7.017 7.574 -0.557 RESID 91 (V): N 119.489 119.489 121.620 -2.131 RESID 91 (V): C 177.914 177.914 177.834 0.080 RESID 91 (V): CA 65.769 65.769 66.134 -0.365 RESID 91 (V): CB 30.291 30.291 30.429 -0.138 RESID 91 (V): H 7.833 7.833 7.721 0.112 RESID 92 (N): N 117.180 117.180 118.186 -1.006 RESID 92 (N): C 179.110 179.110 176.726 2.384 RESID 92 (N): CA 54.918 54.918 56.648 -1.730 RESID 92 (N): CB 35.968 35.968 38.664 -2.696 RESID 92 (N): H 8.368 8.368 8.252 0.116 RESID 93 (E): N 118.476 118.476 119.171 -0.695 RESID 93 (E): C 179.355 179.355 179.376 -0.021 RESID 93 (E): CA 58.405 58.405 58.826 -0.421 RESID 93 (E): CB 27.733 27.733 29.895 -2.162 RESID 93 (E): H 7.213 7.213 7.629 -0.416 RESID 94 (L): N 120.889 120.889 120.483 0.406 RESID 94 (L): C 178.473 178.473 178.470 0.003 RESID 94 (L): CA 57.017 57.017 57.024 -0.007 RESID 94 (L): CB 39.930 39.930 42.041 -2.111 RESID 94 (L): H 7.446 7.446 7.726 -0.280 RESID 95 (F): N 112.902 112.902 117.005 -4.103 RESID 95 (F): C 176.586 176.586 176.628 -0.042 RESID 95 (F): CA 57.159 57.159 58.578 -1.419 RESID 95 (F): CB 38.221 38.221 39.092 -0.871 RESID 95 (F): H 6.916 6.916 8.240 -1.324 RESID 96 (R): N 123.729 123.729 119.038 4.691 RESID 96 (R): C 177.272 177.272 176.412 0.860 RESID 96 (R): CA 59.223 59.223 58.095 1.128 RESID 96 (R): CB 28.432 28.432 30.547 -2.115 RESID 96 (R): H 7.126 7.126 7.340 -0.214 RESID 97 (D): N 116.576 116.576 115.416 1.160 RESID 97 (D): C 175.687 175.687 174.166 1.521 RESID 97 (D): CA 53.673 53.673 54.255 -0.582 RESID 97 (D): CB 40.045 40.045 43.195 -3.150 RESID 97 (D): H 8.644 8.644 7.561 1.083 RESID 98 (G): N 108.551 108.551 106.062 2.489 RESID 98 (G): C 172.690 172.690 171.340 1.350 RESID 98 (G): CA 43.250 43.250 45.382 -2.132 RESID 98 (G): H 7.463 7.463 7.424 0.039 RESID 99 (V): N 120.630 120.630 122.602 -1.972 RESID 99 (V): C 174.503 174.503 174.811 -0.308 RESID 99 (V): CA 62.318 62.318 60.353 1.964 RESID 99 (V): CB 30.763 30.763 34.490 -3.727 RESID 99 (V): H 8.184 8.184 7.052 1.132 RESID 100 (N): N 115.485 115.485 125.989 -10.504 RESID 100 (N): C 175.239 175.239 176.345 -1.106 RESID 100 (N): CA 51.361 51.361 56.046 -4.685 RESID 100 (N): CB 38.920 38.920 36.905 2.015 RESID 100 (N): H 6.241 6.241 8.708 -2.467 RESID 101 (W): N 118.266 118.266 119.867 -1.601 RESID 101 (W): C 178.301 178.301 176.865 1.436 RESID 101 (W): CA 60.539 60.539 59.723 0.816 RESID 101 (W): CB 29.830 29.830 28.838 0.992 RESID 101 (W): H 8.409 8.409 7.671 0.738 RESID 102 (G): N 106.147 106.147 105.214 0.933 RESID 102 (G): C 177.640 177.640 175.569 2.071 RESID 102 (G): CA 46.914 46.914 44.861 2.053 RESID 102 (G): H 8.504 8.504 7.561 0.943 RESID 103 (R): N 121.347 121.347 121.086 0.261 RESID 103 (R): C 177.738 177.738 177.633 0.105 RESID 103 (R): CA 57.942 57.942 58.686 -0.744 RESID 103 (R): CB 30.219 30.219 30.110 0.109 RESID 103 (R): H 8.099 8.099 7.932 0.167 RESID 104 (I): N 120.930 120.930 120.072 0.858 RESID 104 (I): C 178.197 178.197 177.281 0.916 RESID 104 (I): CA 66.535 66.535 63.570 2.965 RESID 104 (I): CB 36.045 36.045 38.000 -1.955 RESID 104 (I): H 7.690 7.690 7.668 0.022 RESID 105 (V): N 120.938 120.938 118.946 1.992 RESID 105 (V): C 177.854 177.854 178.032 -0.178 RESID 105 (V): CA 67.458 67.458 66.256 1.202 RESID 105 (V): CB 30.374 30.374 30.602 -0.228 RESID 105 (V): H 8.245 8.245 8.080 0.165 RESID 106 (A): N 121.165 121.165 121.272 -0.107 RESID 106 (A): C 178.284 178.284 179.436 -1.152 RESID 106 (A): CA 54.598 54.598 54.074 0.524 RESID 106 (A): CB 17.515 17.515 18.615 -1.100 RESID 106 (A): H 7.529 7.529 7.415 0.114 RESID 107 (F): N 119.242 119.242 119.801 -0.559 RESID 107 (F): C 176.390 176.390 177.227 -0.837 RESID 107 (F): CA 60.173 60.173 60.181 -0.008 RESID 107 (F): CB 37.087 37.087 38.552 -1.465 RESID 107 (F): H 7.974 7.974 7.232 0.742 RESID 108 (F): N 120.009 120.009 115.885 4.124 RESID 108 (F): C 177.640 177.640 177.656 -0.016 RESID 108 (F): CA 62.424 62.424 61.517 0.907 RESID 108 (F): CB 35.346 35.346 37.074 -1.728 RESID 108 (F): H 7.946 7.946 7.527 0.419 RESID 109 (S): N 114.631 114.631 116.266 -1.635 RESID 109 (S): C 177.770 177.770 176.494 1.276 RESID 109 (S): CA 63.349 63.349 61.860 1.489 RESID 109 (S): H 8.424 8.424 7.606 0.818 RESID 110 (F): N 124.230 124.230 124.876 -0.646 RESID 110 (F): C 176.708 176.708 177.458 -0.750 RESID 110 (F): CA 59.614 59.614 60.148 -0.534 RESID 110 (F): CB 37.444 37.444 38.922 -1.478 RESID 110 (F): H 9.052 9.052 8.110 0.942 RESID 111 (G): N 105.893 105.893 106.502 -0.609 RESID 111 (G): C 176.795 176.795 176.088 0.707 RESID 111 (G): CA 47.376 47.376 46.618 0.758 RESID 111 (G): H 7.926 7.926 8.896 -0.970 RESID 112 (G): N 107.410 107.410 109.524 -2.114 RESID 112 (G): C 174.650 174.650 175.479 -0.829 RESID 112 (G): CA 47.305 47.305 46.422 0.883 RESID 112 (G): H 8.799 8.799 8.275 0.524 RESID 113 (A): N 124.313 124.313 124.829 -0.516 RESID 113 (A): C 181.300 181.300 178.961 2.339 RESID 113 (A): CA 54.527 54.527 54.843 -0.316 RESID 113 (A): CB 17.483 17.483 18.806 -1.323 RESID 113 (A): H 8.212 8.212 8.240 -0.028 RESID 114 (L): N 118.878 118.878 119.718 -0.840 RESID 114 (L): C 180.286 180.286 178.831 1.455 RESID 114 (L): CA 56.982 56.982 58.026 -1.044 RESID 114 (L): CB 41.017 41.017 42.166 -1.149 RESID 114 (L): H 8.161 8.161 8.144 0.017 RESID 115 (C): N 119.002 119.002 118.852 0.150 RESID 115 (C): C 176.087 176.087 176.889 -0.802 RESID 115 (C): CA 63.944 63.944 62.505 1.440 RESID 115 (C): CB 25.635 25.635 27.717 -2.082 RESID 115 (C): H 8.070 8.070 8.026 0.044 RESID 116 (V): N 118.737 118.737 117.143 1.594 RESID 116 (V): C 177.494 177.494 177.771 -0.277 RESID 116 (V): CA 66.762 66.762 65.745 1.017 RESID 116 (V): CB 30.763 30.763 30.691 0.072 RESID 116 (V): H 7.995 7.995 7.899 0.096 RESID 117 (E): N 118.886 118.886 120.090 -1.204 RESID 117 (E): C 178.424 178.424 179.074 -0.650 RESID 117 (E): CA 58.760 58.760 59.128 -0.368 RESID 117 (E): CB 28.054 28.054 29.524 -1.470 RESID 117 (E): H 8.059 8.059 8.168 -0.109 RESID 118 (S): N 113.417 113.417 115.967 -2.550 RESID 118 (S): C 175.607 175.607 176.762 -1.155 RESID 118 (S): CA 62.638 62.638 61.647 0.991 RESID 118 (S): CB 61.061 61.061 63.128 -2.067 RESID 118 (S): H 7.626 7.626 7.895 -0.269 RESID 119 (V): N 120.612 120.612 118.413 2.199 RESID 119 (V): C 179.713 179.713 178.169 1.544 RESID 119 (V): CA 66.225 66.225 65.759 0.466 RESID 119 (V): CB 30.079 30.079 31.541 -1.462 RESID 119 (V): H 7.297 7.297 7.907 -0.610 RESID 120 (D): N 122.546 122.546 120.507 2.039 RESID 120 (D): C 178.057 178.057 177.359 0.698 RESID 120 (D): CA 56.989 56.989 56.294 0.695 RESID 120 (D): CB 39.923 39.923 41.056 -1.133 RESID 120 (D): H 8.264 8.264 7.912 0.352 RESID 121 (K): N 115.636 115.636 118.346 -2.710 RESID 121 (K): C 175.159 175.159 175.504 -0.345 RESID 121 (K): CA 55.260 55.260 56.327 -1.067 RESID 121 (K): CB 30.775 30.775 32.729 -1.954 RESID 121 (K): H 7.558 7.558 7.373 0.185 RESID 122 (E): N 113.915 113.915 113.456 0.459 RESID 122 (E): C 176.109 176.109 176.310 -0.201 RESID 122 (E): CA 57.307 57.307 58.008 -0.701 RESID 122 (E): CB 25.332 25.332 27.830 -2.498 RESID 122 (E): H 7.826 7.826 7.774 0.052 RESID 124 (Q): N 119.233 119.233 121.509 -2.276 RESID 124 (Q): C 177.640 177.640 177.650 -0.010 RESID 124 (Q): CA 59.472 59.472 59.398 0.074 RESID 124 (Q): CB 26.490 26.490 28.022 -1.532 RESID 124 (Q): H 8.626 8.626 8.554 0.072 RESID 125 (V): N 117.011 117.011 114.710 2.301 RESID 125 (V): C 175.826 175.826 176.650 -0.824 RESID 125 (V): CA 63.136 63.136 64.797 -1.661 RESID 125 (V): CB 30.297 30.297 30.637 -0.340 RESID 125 (V): H 7.870 7.870 8.110 -0.240 RESID 126 (L): N 117.058 117.058 116.089 0.969 RESID 126 (L): C 178.096 178.096 178.361 -0.265 RESID 126 (L): CA 55.085 55.085 56.989 -1.904 RESID 126 (L): CB 40.273 40.273 42.470 -2.197 RESID 126 (L): H 7.747 7.747 7.802 -0.055 RESID 127 (V): N 119.457 119.457 121.665 -2.208 RESID 127 (V): C 177.150 177.150 178.124 -0.974 RESID 127 (V): CA 67.156 67.156 66.629 0.527 RESID 127 (V): CB 29.753 29.753 30.244 -0.490 RESID 127 (V): H 7.306 7.306 8.231 -0.925 RESID 128 (S): N 110.647 110.647 114.480 -3.833 RESID 128 (S): C 177.222 177.222 176.602 0.620 RESID 128 (S): CA 60.752 60.752 61.261 -0.509 RESID 128 (S): CB 61.605 61.605 62.910 -1.305 RESID 128 (S): H 8.237 8.237 7.950 0.287 RESID 129 (R): N 123.100 123.100 122.137 0.963 RESID 129 (R): C 175.802 175.802 178.634 -2.832 RESID 129 (R): CA 58.227 58.227 58.900 -0.673 RESID 129 (R): CB 28.199 28.199 30.015 -1.816 RESID 129 (R): H 6.564 6.564 7.779 -1.215 RESID 130 (I): N 118.182 118.182 116.819 1.363 RESID 130 (I): C 178.156 178.156 177.663 0.493 RESID 130 (I): CA 64.346 64.346 65.278 -0.932 RESID 130 (I): CB 36.682 36.682 37.521 -0.839 RESID 130 (I): H 7.955 7.955 8.363 -0.408 RESID 131 (A): N 119.029 119.029 122.378 -3.349 RESID 131 (A): C 179.593 179.593 179.130 0.463 RESID 131 (A): CA 54.598 54.598 54.882 -0.284 RESID 131 (A): CB 17.388 17.388 18.256 -0.868 RESID 131 (A): H 7.582 7.582 8.463 -0.881 RESID 132 (A): N 120.336 120.336 122.228 -1.892 RESID 132 (A): C 181.095 181.095 179.217 1.878 RESID 132 (A): CA 54.598 54.598 55.101 -0.503 RESID 132 (A): CB 16.701 16.701 18.666 -1.965 RESID 132 (A): H 7.224 7.224 8.000 -0.776 RESID 133 (W): N 121.194 121.194 119.453 1.741 RESID 133 (W): C 179.698 179.698 178.114 1.584 RESID 133 (W): CA 57.302 57.302 60.617 -3.315 RESID 133 (W): CB 27.655 27.655 29.880 -2.225 RESID 133 (W): H 8.925 8.925 8.780 0.145 RESID 134 (M): N 116.987 116.987 117.307 -0.320 RESID 134 (M): C 178.277 178.277 178.186 0.091 RESID 134 (M): CA 59.578 59.578 59.316 0.262 RESID 134 (M): CB 33.559 33.559 32.644 0.915 RESID 134 (M): H 8.863 8.863 8.488 0.375 RESID 135 (A): N 120.523 120.523 121.282 -0.759 RESID 135 (A): C 179.298 179.298 179.402 -0.104 RESID 135 (A): CA 55.433 55.433 55.193 0.240 RESID 135 (A): CB 16.637 16.637 18.154 -1.517 RESID 135 (A): H 8.152 8.152 8.345 -0.193 RESID 136 (T): N 116.715 116.715 117.948 -1.233 RESID 136 (T): C 175.106 175.106 176.386 -1.280 RESID 136 (T): CA 66.729 66.729 66.878 -0.149 RESID 136 (T): CB 68.441 68.441 68.998 -0.557 RESID 136 (T): H 8.532 8.532 7.976 0.556 RESID 137 (Y): N 123.204 123.204 122.392 0.812 RESID 137 (Y): C 179.592 179.592 177.669 1.923 RESID 137 (Y): CA 63.065 63.065 61.524 1.541 RESID 137 (Y): CB 37.988 37.988 38.124 -0.137 RESID 137 (Y): H 8.809 8.809 7.865 0.944 RESID 138 (L): N 119.247 119.247 120.610 -1.363 RESID 138 (L): C 178.385 178.385 178.288 0.097 RESID 138 (L): CA 58.938 58.938 58.338 0.600 RESID 138 (L): CB 41.708 41.708 42.103 -0.395 RESID 138 (L): H 8.742 8.742 8.344 0.398 RESID 139 (N): N 117.122 117.122 116.441 0.681 RESID 139 (N): C 176.417 176.417 177.018 -0.601 RESID 139 (N): CA 56.448 56.448 55.532 0.916 RESID 139 (N): CB 38.652 38.652 38.015 0.637 RESID 139 (N): H 8.307 8.307 8.085 0.222 RESID 140 (D): N 115.394 115.394 120.298 -4.904 RESID 140 (D): C 177.919 177.919 176.862 1.057 RESID 140 (D): CA 55.953 55.953 56.710 -0.757 RESID 140 (D): CB 39.386 39.386 41.025 -1.639 RESID 140 (D): H 8.439 8.439 8.261 0.178 RESID 141 (H): N 111.695 111.695 114.558 -2.863 RESID 141 (H): C 175.949 175.949 176.499 -0.550 RESID 141 (H): CA 56.057 56.057 56.969 -0.913 RESID 141 (H): CB 29.908 29.908 32.735 -2.827 RESID 141 (H): H 8.043 8.043 7.517 0.526 RESID 142 (L): N 117.054 117.054 122.466 -5.412 RESID 142 (L): C 176.530 176.530 178.100 -1.570 RESID 142 (L): CA 55.309 55.309 58.608 -3.299 RESID 142 (L): CB 42.338 42.338 42.214 0.124 RESID 142 (L): H 7.198 7.198 8.408 -1.210 RESID 143 (E): N 121.335 121.335 120.007 1.328 RESID 143 (E): C 173.964 173.964 175.923 -1.959 RESID 143 (E): CA 60.254 60.254 60.915 -0.661 RESID 143 (E): CB 26.257 26.257 28.136 -1.879 RESID 143 (E): H 8.565 8.565 8.106 0.459 RESID 145 (W): N 117.973 117.973 120.104 -2.131 RESID 145 (W): C 179.526 179.526 177.444 2.082 RESID 145 (W): CA 61.606 61.606 59.604 2.002 RESID 145 (W): CB 27.888 27.888 30.051 -2.163 RESID 145 (W): H 7.078 7.078 8.385 -1.307 RESID 146 (I): N 122.101 122.101 111.577 10.524 RESID 146 (I): C 179.110 179.110 177.137 1.973 RESID 146 (I): CA 65.334 65.334 61.283 4.051 RESID 146 (I): CB 36.822 36.822 38.096 -1.274 RESID 146 (I): H 8.389 8.389 7.686 0.703 RESID 147 (Q): N 116.344 116.344 120.672 -4.328 RESID 147 (Q): C 179.526 179.526 178.003 1.523 RESID 147 (Q): CA 58.013 58.013 58.426 -0.413 RESID 147 (Q): CB 26.723 26.723 28.020 -1.298 RESID 147 (Q): H 8.376 8.376 8.201 0.175 RESID 148 (E): N 118.913 118.913 121.376 -2.463 RESID 148 (E): C 176.880 176.880 178.069 -1.189 RESID 148 (E): CA 57.373 57.373 60.638 -3.265 RESID 148 (E): CB 28.432 28.432 29.501 -1.069 RESID 148 (E): H 7.504 7.504 8.114 -0.610 RESID 149 (N): N 116.616 116.616 114.009 2.607 RESID 149 (N): C 173.964 173.964 176.691 -2.727 RESID 149 (N): CA 53.246 53.246 53.722 -0.476 RESID 149 (N): CB 37.133 37.133 39.815 -2.682 RESID 149 (N): H 7.070 7.070 8.331 -1.261 RESID 150 (G): N 104.750 104.750 105.655 -0.905 RESID 150 (G): C 176.022 176.022 174.049 1.973 RESID 150 (G): CA 45.242 45.242 45.734 -0.492 RESID 150 (G): H 7.313 7.313 8.087 -0.774 RESID 151 (G): N 108.385 108.385 108.437 -0.052 RESID 151 (G): C 173.449 173.449 174.842 -1.393 RESID 151 (G): CA 44.032 44.032 44.868 -0.836 RESID 151 (G): H 8.452 8.452 7.534 0.918 RESID 152 (W): N 118.092 118.092 122.613 -4.521 RESID 152 (W): C 178.571 178.571 178.187 0.384 RESID 152 (W): CA 60.077 60.077 62.388 -2.311 RESID 152 (W): CB 28.588 28.588 29.708 -1.120 RESID 152 (W): H 8.644 8.644 9.160 -0.516 RESID 153 (D): N 117.758 117.758 118.311 -0.553 RESID 153 (D): C 179.796 179.796 178.639 1.157 RESID 153 (D): CA 57.302 57.302 57.404 -0.102 RESID 153 (D): CB 39.231 39.231 40.840 -1.609 RESID 153 (D): H 8.827 8.827 8.404 0.423 RESID 154 (T): N 116.817 116.817 118.045 -1.228 RESID 154 (T): C 175.352 175.352 176.577 -1.225 RESID 154 (T): CA 65.910 65.910 66.515 -0.605 RESID 154 (T): CB 67.712 67.712 68.839 -1.127 RESID 154 (T): H 7.494 7.494 7.593 -0.099 RESID 155 (F): N 122.196 122.196 121.284 0.912 RESID 155 (F): C 176.831 176.831 177.921 -1.090 RESID 155 (F): CA 61.286 61.286 61.168 0.118 RESID 155 (F): CB 36.667 36.667 38.344 -1.677 RESID 155 (F): H 6.477 6.477 8.646 -2.169 RESID 156 (V): N 117.387 117.387 118.078 -0.691 RESID 156 (V): C 178.497 178.497 177.808 0.689 RESID 156 (V): CA 66.231 66.231 65.491 0.740 RESID 156 (V): CB 30.685 30.685 30.976 -0.291 RESID 156 (V): H 7.788 7.788 7.945 -0.157 RESID 157 (E): N 119.876 119.876 119.597 0.279 RESID 157 (E): C 178.399 178.399 177.810 0.589 RESID 157 (E): CA 58.760 58.760 58.734 0.026 RESID 157 (E): CB 28.277 28.277 29.958 -1.681 RESID 157 (E): H 7.409 7.409 8.124 -0.715 RESID 158 (L): N 117.194 117.194 117.888 -0.694 RESID 158 (L): C 178.595 178.595 176.402 2.193 RESID 158 (L): CA 56.377 56.377 55.007 1.370 RESID 158 (L): CB 42.571 42.571 42.361 0.210 RESID 158 (L): H 7.584 7.584 7.864 -0.280 RESID 159 (Y): N 115.549 115.549 115.641 -0.092 RESID 159 (Y): C 177.032 177.032 176.441 0.591 RESID 159 (Y): CA 59.116 59.116 58.352 0.764 RESID 159 (Y): CB 37.599 37.599 34.817 2.782 RESID 159 (Y): H 8.099 8.099 7.255 0.844 RESID 160 (G): N 108.334 108.334 106.443 1.891 RESID 160 (G): C 173.973 173.973 173.916 0.057 RESID 160 (G): CA 45.064 45.064 45.689 -0.625 RESID 160 (G): H 8.020 8.020 8.554 -0.534 RESID 161 (N): N 118.189 118.189 119.566 -1.377 RESID 161 (N): C 175.513 175.513 174.510 1.003 RESID 161 (N): CA 53.104 53.104 52.719 0.385 RESID 161 (N): CB 38.203 38.203 38.820 -0.617 RESID 161 (N): H 8.327 8.327 7.895 0.432 RESID 162 (N): N 119.022 119.022 124.075 -5.053 RESID 162 (N): C 175.690 175.690 173.747 1.943 RESID 162 (N): CA 53.424 53.424 52.843 0.581 RESID 162 (N): CB 38.203 38.203 39.547 -1.344 RESID 162 (N): H 8.363 8.363 8.126 0.237 RESID 163 (A): N 123.275 123.275 124.162 -0.887 RESID 163 (A): C 178.598 178.598 178.023 0.575 RESID 163 (A): CA 53.238 53.238 52.899 0.339 RESID 163 (A): CB 17.611 17.611 19.829 -2.218 RESID 163 (A): H 8.103 8.103 8.204 -0.101 RESID 164 (A): N 121.521 121.521 121.859 -0.338 RESID 164 (A): C 178.642 178.642 178.867 -0.225 RESID 164 (A): CA 52.584 52.584 54.226 -1.642 RESID 164 (A): CB 17.819 17.819 18.184 -0.365 RESID 164 (A): H 8.053 8.053 8.534 -0.481 RESID 165 (A): N 122.101 122.101 120.645 1.456 RESID 165 (A): C 179.124 179.124 179.153 -0.029 RESID 165 (A): CA 53.139 53.139 54.628 -1.489 RESID 165 (A): CB 17.978 17.978 18.285 -0.307 RESID 165 (A): H 7.949 7.949 8.286 -0.337 RESID 166 (E): N 118.381 118.381 118.501 -0.120 RESID 166 (E): C 177.664 177.664 178.122 -0.458 RESID 166 (E): CA 57.088 57.088 58.464 -1.376 RESID 166 (E): CB 28.354 28.354 29.285 -0.931 RESID 166 (E): H 8.202 8.202 8.292 -0.090 RESID 167 (S): N 115.193 115.193 114.535 0.658 RESID 167 (S): C 175.312 175.312 174.984 0.328 RESID 167 (S): CA 58.831 58.831 59.491 -0.660 RESID 167 (S): CB 62.537 62.537 63.488 -0.951 RESID 167 (S): H 8.029 8.029 7.616 0.413 RESID 168 (R): N 121.696 121.696 117.613 4.083 RESID 168 (R): C 176.880 176.880 175.594 1.286 RESID 168 (R): CA 56.163 56.163 57.378 -1.215 RESID 168 (R): CB 29.209 29.209 28.310 0.899 RESID 168 (R): H 7.967 7.967 7.620 0.347 RESID 169 (K): N 120.917 120.917 118.086 2.831 RESID 169 (K): C 177.640 177.640 175.939 1.701 RESID 169 (K): CA 56.697 56.697 56.023 0.673 RESID 169 (K): CB 31.462 31.462 32.737 -1.275 RESID 169 (K): H 8.011 8.011 8.036 -0.025 RESID 170 (G): N 109.155 109.155 106.597 2.558 RESID 170 (G): C 174.479 174.479 174.476 0.003 RESID 170 (G): CA 45.064 45.064 45.033 0.031 RESID 170 (G): H 8.329 8.329 8.559 -0.230 RESID 171 (Q): N 119.292 119.292 119.868 -0.576 RESID 171 (Q): C 176.463 176.463 176.435 0.028 RESID 171 (Q): CA 55.666 55.666 54.777 0.889 RESID 171 (Q): CB 28.199 28.199 29.301 -1.102 RESID 171 (Q): H 8.035 8.035 7.706 0.329 RESID 172 (E): N 121.703 121.703 120.141 1.562 RESID 172 (E): C 176.414 176.414 177.005 -0.591 RESID 172 (E): CA 56.341 56.341 57.767 -1.426 RESID 172 (E): CB 28.821 28.821 29.800 -0.979 RESID 172 (E): H 8.405 8.405 8.527 -0.122 RESID 173 (R): N 121.852 121.852 117.595 4.257 RESID 173 (R): C 176.365 176.365 175.020 1.345 RESID 173 (R): CA 56.199 56.199 57.080 -0.881 RESID 173 (R): CB 29.131 29.131 30.203 -1.071 RESID 173 (R): H 8.335 8.335 7.832 0.503 RESID 174 (L): N 122.640 122.640 119.320 3.320 RESID 174 (L): C 176.523 176.523 176.783 -0.260 RESID 174 (L): CA 54.768 54.768 55.725 -0.957 RESID 174 (L): CB 40.784 40.784 41.234 -0.450 RESID 174 (L): H 8.082 8.082 8.536 -0.454 RESID 175 (E): N 125.909 125.909 121.300 4.609 RESID 175 (E): C 181.029 181.029 176.304 4.725 RESID 175 (E): CA 57.398 57.398 57.040 0.358 RESID 175 (E): CB 30.050 30.050 30.463 -0.413 RESID 175 (E): H 7.785 7.785 8.650 -0.865 N HA C CA CB H RESID 5 (M): 2.681 ----- 0.064 0.014 -0.346 0.383 RESID 6 (S): -1.908 ----- -0.104 -2.376 -0.207 0.020 RESID 7 (Q): 1.648 ----- -1.286 -2.719 -0.914 -0.318 RESID 8 (S): 1.017 ----- -0.116 -2.472 -0.724 0.510 RESID 9 (N): 0.865 ----- -0.079 -0.694 -1.663 0.603 RESID 10 (R): 0.455 ----- -0.842 -0.532 -1.870 -0.750 RESID 11 (E): -3.294 ----- 0.844 -0.400 -1.409 -0.094 RESID 12 (L): 0.015 ----- -0.654 -0.435 -1.296 -0.428 RESID 13 (V): -1.386 ----- -1.253 0.572 0.190 -0.149 RESID 14 (V): -3.949 ----- 0.953 -0.244 -1.145 0.320 RESID 15 (D): -0.809 ----- -0.457 1.614 1.668 -0.649 RESID 16 (F): -0.665 ----- 1.015 0.886 -0.102 0.349 RESID 17 (L): -3.015 ----- 0.681 -0.595 -1.800 0.607 RESID 18 (S): -2.086 ----- 0.715 0.381 -0.455 0.060 RESID 19 (Y): 1.821 ----- 0.369 -1.412 -1.249 -0.595 RESID 20 (K): 0.064 ----- 1.526 -2.423 -4.091 0.289 RESID 21 (L): -2.575 ----- 1.208 -0.265 -2.141 0.585 RESID 22 (S): 4.450 ----- 3.085 0.937 ----- 0.586 RESID 23 (Q): 1.145 ----- -0.436 -0.447 -0.927 -0.310 RESID 24 (K): -0.607 ----- -1.713 -3.234 -1.669 -0.598 RESID 25 (G): -1.342 ----- 0.944 0.392 ----- -0.435 RESID 26 (Y): -3.134 ----- 1.378 -2.171 0.616 0.121 RESID 27 (S): -7.133 ----- -0.387 -0.734 -0.899 -0.000 RESID 28 (W): 1.029 ----- -0.596 -0.737 0.727 -0.357 RESID 29 (S): -1.887 ----- 0.783 1.069 -0.023 -0.088 RESID 30 (Q): -1.151 ----- 0.506 -0.549 -1.363 -0.096 RESID 31 (F): 1.296 ----- -0.501 -1.977 2.870 0.089 RESID 32 (S): -4.125 ----- -0.924 -2.464 0.926 -1.011 RESID 33 (D): 1.624 ----- 0.861 -1.421 1.316 -0.130 RESID 34 (V): 3.952 ----- 1.177 -1.597 1.542 -0.059 RESID 35 (E): 3.988 ----- 0.039 -0.380 -1.729 0.203 RESID 36 (E): -1.860 ----- 0.576 -0.918 -1.894 -0.576 RESID 37 (N): 1.284 ----- 1.173 -1.601 -0.415 -0.234 RESID 38 (R): -0.503 ----- 1.545 -0.645 -1.482 -0.227 RESID 39 (T): 0.580 ----- 0.687 -0.424 -0.497 0.160 RESID 40 (E): 2.944 ----- 0.056 -0.664 0.492 -0.242 RESID 41 (A): 2.239 ----- -0.622 -1.545 -1.830 0.120 RESID 43 (E): 6.630 ----- -0.155 -0.449 1.879 -0.054 RESID 44 (G): 3.053 ----- 0.236 -1.443 ----- -0.456 RESID 45 (T): 0.476 ----- 0.858 0.074 -0.140 0.169 RESID 46 (E): 2.091 ----- 1.537 0.657 -2.861 0.601 RESID 47 (S): 0.942 ----- 0.846 -0.068 -0.236 0.176 RESID 48 (E): 2.747 ----- 0.474 0.033 -0.722 -0.390 RESID 49 (A): -2.283 ----- 1.475 -0.626 -0.608 -0.137 RESID 50 (V): -0.395 ----- -0.585 -0.012 -0.558 -0.412 RESID 51 (K): -3.522 ----- 0.297 -0.297 -0.760 -0.381 RESID 52 (Q): -2.216 ----- -0.301 -0.314 -2.170 -0.205 RESID 53 (A): -3.014 ----- 0.337 -0.356 -0.873 -0.159 RESID 54 (L): 1.142 ----- 0.732 1.103 -0.918 0.159 RESID 55 (R): -1.685 ----- 0.081 0.821 -1.226 0.025 RESID 56 (E): -2.318 ----- 1.506 -0.822 -1.230 -0.640 RESID 57 (A): 0.962 ----- 1.903 -0.258 -0.327 0.822 RESID 58 (G): 2.096 ----- -0.433 -0.000 ----- 0.575 RESID 59 (D): -0.108 ----- 0.887 -0.330 -2.408 -0.102 RESID 60 (E): 0.211 ----- -0.349 -0.762 -1.624 0.014 RESID 61 (F): 1.029 ----- -1.118 0.329 -1.037 0.463 RESID 62 (E): -3.982 ----- -0.280 -0.541 -0.917 -0.296 RESID 63 (L): -0.382 ----- -0.374 -0.341 -0.891 -0.739 RESID 64 (R): 1.977 ----- 0.882 0.693 -1.935 0.042 RESID 65 (Y): -1.412 ----- 1.094 -1.250 -3.993 -0.087 RESID 66 (R): -0.761 ----- 1.176 1.263 -1.072 -1.150 RESID 67 (R): -1.528 ----- 0.185 -1.943 -1.551 0.497 RESID 68 (A): 0.503 ----- 0.943 -0.073 -0.698 0.236 RESID 69 (F): -3.512 ----- 0.332 -2.240 -1.033 0.640 RESID 70 (S): 2.127 ----- 1.091 -0.066 -0.788 0.240 RESID 71 (D): -1.602 ----- 0.328 -0.890 -1.475 0.774 RESID 72 (L): 0.811 ----- 0.418 -0.883 -0.489 -0.794 RESID 73 (T): -3.489 ----- 1.405 -0.069 -0.563 0.738 RESID 74 (S): 1.369 ----- 0.023 -0.289 -0.626 -0.437 RESID 75 (Q): 0.256 ----- 0.132 -0.068 -2.294 0.105 RESID 76 (L): -1.511 ----- -2.773 -0.352 0.243 -0.322 RESID 77 (H): -0.236 ----- -0.858 -5.422 -2.678 -0.081 RESID 78 (I): 7.329 ----- 0.252 -0.348 -2.466 0.920 RESID 79 (T): -3.140 ----- 0.152 3.654 -0.751 0.080 RESID 84 (Y): 0.004 ----- -0.444 -1.510 -2.124 -0.027 RESID 85 (Q): -3.733 ----- 0.118 -0.427 -1.682 -0.531 RESID 86 (S): -1.804 ----- 2.144 0.382 0.443 -0.552 RESID 88 (E): 0.056 ----- -0.900 -0.930 -0.105 0.161 RESID 89 (Q): -4.472 ----- 0.443 -0.474 -1.453 -0.078 RESID 90 (V): 1.106 ----- 0.406 -0.141 0.376 -0.557 RESID 91 (V): -2.131 ----- 0.080 -0.365 -0.138 0.112 RESID 92 (N): -1.006 ----- 2.384 -1.730 -2.696 0.116 RESID 93 (E): -0.695 ----- -0.021 -0.421 -2.162 -0.416 RESID 94 (L): 0.406 ----- 0.003 -0.007 -2.111 -0.280 RESID 95 (F): -4.103 ----- -0.042 -1.419 -0.871 -1.324 RESID 96 (R): 4.691 ----- 0.860 1.128 -2.115 -0.214 RESID 97 (D): 1.160 ----- 1.521 -0.582 -3.150 1.083 RESID 98 (G): 2.489 ----- 1.350 -2.132 ----- 0.039 RESID 99 (V): -1.972 ----- -0.308 1.964 -3.727 1.132 RESID 100 (N): -10.504 ----- -1.106 -4.685 2.015 -2.467 RESID 101 (W): -1.601 ----- 1.436 0.816 0.992 0.738 RESID 102 (G): 0.933 ----- 2.071 2.053 ----- 0.943 RESID 103 (R): 0.261 ----- 0.105 -0.744 0.109 0.167 RESID 104 (I): 0.858 ----- 0.916 2.965 -1.955 0.022 RESID 105 (V): 1.992 ----- -0.178 1.202 -0.228 0.165 RESID 106 (A): -0.107 ----- -1.152 0.524 -1.100 0.114 RESID 107 (F): -0.559 ----- -0.837 -0.008 -1.465 0.742 RESID 108 (F): 4.124 ----- -0.016 0.907 -1.728 0.419 RESID 109 (S): -1.635 ----- 1.276 1.489 ----- 0.818 RESID 110 (F): -0.646 ----- -0.750 -0.534 -1.478 0.942 RESID 111 (G): -0.609 ----- 0.707 0.758 ----- -0.970 RESID 112 (G): -2.114 ----- -0.829 0.883 ----- 0.524 RESID 113 (A): -0.516 ----- 2.339 -0.316 -1.323 -0.028 RESID 114 (L): -0.840 ----- 1.455 -1.044 -1.149 0.017 RESID 115 (C): 0.150 ----- -0.802 1.440 -2.082 0.044 RESID 116 (V): 1.594 ----- -0.277 1.017 0.072 0.096 RESID 117 (E): -1.204 ----- -0.650 -0.368 -1.470 -0.109 RESID 118 (S): -2.550 ----- -1.155 0.991 -2.067 -0.269 RESID 119 (V): 2.199 ----- 1.544 0.466 -1.462 -0.610 RESID 120 (D): 2.039 ----- 0.698 0.695 -1.133 0.352 RESID 121 (K): -2.710 ----- -0.345 -1.067 -1.954 0.185 RESID 122 (E): 0.459 ----- -0.201 -0.701 -2.498 0.052 RESID 124 (Q): -2.276 ----- -0.010 0.074 -1.532 0.072 RESID 125 (V): 2.301 ----- -0.824 -1.661 -0.340 -0.240 RESID 126 (L): 0.969 ----- -0.265 -1.904 -2.197 -0.055 RESID 127 (V): -2.208 ----- -0.974 0.527 -0.490 -0.925 RESID 128 (S): -3.833 ----- 0.620 -0.509 -1.305 0.287 RESID 129 (R): 0.963 ----- -2.832 -0.673 -1.816 -1.215 RESID 130 (I): 1.363 ----- 0.493 -0.932 -0.839 -0.408 RESID 131 (A): -3.349 ----- 0.463 -0.284 -0.868 -0.881 RESID 132 (A): -1.892 ----- 1.878 -0.503 -1.965 -0.776 RESID 133 (W): 1.741 ----- 1.584 -3.315 -2.225 0.145 RESID 134 (M): -0.320 ----- 0.091 0.262 0.915 0.375 RESID 135 (A): -0.759 ----- -0.104 0.240 -1.517 -0.193 RESID 136 (T): -1.233 ----- -1.280 -0.149 -0.557 0.556 RESID 137 (Y): 0.812 ----- 1.923 1.541 -0.137 0.944 RESID 138 (L): -1.363 ----- 0.097 0.600 -0.395 0.398 RESID 139 (N): 0.681 ----- -0.601 0.916 0.637 0.222 RESID 140 (D): -4.904 ----- 1.057 -0.757 -1.639 0.178 RESID 141 (H): -2.863 ----- -0.550 -0.913 -2.827 0.526 RESID 142 (L): -5.412 ----- -1.570 -3.299 0.124 -1.210 RESID 143 (E): 1.328 ----- -1.959 -0.661 -1.879 0.459 RESID 145 (W): -2.131 ----- 2.082 2.002 -2.163 -1.307 RESID 146 (I): 10.524 ----- 1.973 4.051 -1.274 0.703 RESID 147 (Q): -4.328 ----- 1.523 -0.413 -1.298 0.175 RESID 148 (E): -2.463 ----- -1.189 -3.265 -1.069 -0.610 RESID 149 (N): 2.607 ----- -2.727 -0.476 -2.682 -1.261 RESID 150 (G): -0.905 ----- 1.973 -0.492 ----- -0.774 RESID 151 (G): -0.052 ----- -1.393 -0.836 ----- 0.918 RESID 152 (W): -4.521 ----- 0.384 -2.311 -1.120 -0.516 RESID 153 (D): -0.553 ----- 1.157 -0.102 -1.609 0.423 RESID 154 (T): -1.228 ----- -1.225 -0.605 -1.127 -0.099 RESID 155 (F): 0.912 ----- -1.090 0.118 -1.677 -2.169 RESID 156 (V): -0.691 ----- 0.689 0.740 -0.291 -0.157 RESID 157 (E): 0.279 ----- 0.589 0.026 -1.681 -0.715 RESID 158 (L): -0.694 ----- 2.193 1.370 0.210 -0.280 RESID 159 (Y): -0.092 ----- 0.591 0.764 2.782 0.844 RESID 160 (G): 1.891 ----- 0.057 -0.625 ----- -0.534 RESID 161 (N): -1.377 ----- 1.003 0.385 -0.617 0.432 RESID 162 (N): -5.053 ----- 1.943 0.581 -1.344 0.237 RESID 163 (A): -0.887 ----- 0.575 0.339 -2.218 -0.101 RESID 164 (A): -0.338 ----- -0.225 -1.642 -0.365 -0.481 RESID 165 (A): 1.456 ----- -0.029 -1.489 -0.307 -0.337 RESID 166 (E): -0.120 ----- -0.458 -1.376 -0.931 -0.090 RESID 167 (S): 0.658 ----- 0.328 -0.660 -0.951 0.413 RESID 168 (R): 4.083 ----- 1.286 -1.215 0.899 0.347 RESID 169 (K): 2.831 ----- 1.701 0.673 -1.275 -0.025 RESID 170 (G): 2.558 ----- 0.003 0.031 ----- -0.230 RESID 171 (Q): -0.576 ----- 0.028 0.889 -1.102 0.329 RESID 172 (E): 1.562 ----- -0.591 -1.426 -0.979 -0.122 RESID 173 (R): 4.257 ----- 1.345 -0.881 -1.071 0.503 RESID 174 (L): 3.320 ----- -0.260 -0.957 -0.450 -0.454 RESID 175 (E): 4.609 ----- 4.725 0.358 -0.413 -0.865 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 164 Average Difference: 0.190 +/- 2.666 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: 1.140 ppm Count: 164 Average Difference: -0.295 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 164 Average Difference: 0.369 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 151 Average Difference: 0.990 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 164 Average Difference: 0.054 +/- 0.574 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 123.657 1.129 RESID 4 (A): C 178.272 178.272 177.701 0.571 RESID 4 (A): CA 52.566 52.566 52.577 -0.011 RESID 4 (A): CB 18.234 18.234 18.841 -0.607 RESID 4 (A): H 8.414 8.414 8.345 0.069 RESID 5 (M): N 119.681 119.681 119.511 0.170 RESID 5 (M): C 176.929 176.929 176.511 0.418 RESID 5 (M): CA 55.594 55.594 55.144 0.450 RESID 5 (M): CB 31.540 31.540 31.893 -0.353 RESID 5 (M): H 8.336 8.336 7.935 0.401 RESID 6 (S): N 116.162 116.162 116.841 -0.679 RESID 6 (S): C 175.924 175.924 176.470 -0.546 RESID 6 (S): CA 59.009 59.009 60.920 -1.911 RESID 6 (S): CB 62.537 62.537 62.772 -0.235 RESID 6 (S): H 8.272 8.272 8.349 -0.077 RESID 7 (Q): N 122.263 122.263 121.346 0.917 RESID 7 (Q): C 177.027 177.027 178.346 -1.319 RESID 7 (Q): CA 56.270 56.270 58.931 -2.662 RESID 7 (Q): CB 27.739 27.739 28.632 -0.893 RESID 7 (Q): H 8.314 8.314 8.450 -0.136 RESID 8 (S): N 116.625 116.625 115.250 1.375 RESID 8 (S): C 176.457 176.457 176.461 -0.004 RESID 8 (S): CA 59.650 59.650 61.548 -1.898 RESID 8 (S): CB 62.226 62.226 62.651 -0.425 RESID 8 (S): H 8.333 8.333 8.228 0.105 RESID 9 (N): N 121.307 121.307 120.781 0.526 RESID 9 (N): C 177.419 177.419 177.326 0.093 RESID 9 (N): CA 55.487 55.487 56.147 -0.660 RESID 9 (N): CB 37.133 37.133 38.995 -1.862 RESID 9 (N): H 8.611 8.611 8.732 -0.121 RESID 10 (R): N 119.830 119.830 121.108 -1.278 RESID 10 (R): C 177.615 177.615 178.534 -0.919 RESID 10 (R): CA 59.258 59.258 59.321 -0.063 RESID 10 (R): CB 28.199 28.199 30.133 -1.934 RESID 10 (R): H 7.996 7.996 8.354 -0.358 RESID 11 (E): N 117.270 117.270 119.172 -1.902 RESID 11 (E): C 179.649 179.649 179.016 0.633 RESID 11 (E): CA 59.009 59.009 59.437 -0.428 RESID 11 (E): CB 28.121 28.121 29.476 -1.355 RESID 11 (E): H 7.885 7.885 8.354 -0.469 RESID 12 (L): N 119.900 119.900 122.210 -2.310 RESID 12 (L): C 178.473 178.473 178.448 0.025 RESID 12 (L): CA 57.693 57.693 58.424 -0.731 RESID 12 (L): CB 40.629 40.629 41.801 -1.172 RESID 12 (L): H 7.691 7.691 8.006 -0.315 RESID 13 (V): N 117.320 117.320 117.925 -0.605 RESID 13 (V): C 177.272 177.272 178.092 -0.820 RESID 13 (V): CA 67.156 67.156 66.281 0.875 RESID 13 (V): CB 31.229 31.229 31.174 0.055 RESID 13 (V): H 7.629 7.629 7.796 -0.167 RESID 14 (V): N 116.659 116.659 120.670 -4.011 RESID 14 (V): C 178.718 178.718 178.211 0.507 RESID 14 (V): CA 66.516 66.516 66.488 0.028 RESID 14 (V): CB 30.374 30.374 30.811 -0.437 RESID 14 (V): H 8.210 8.210 8.061 0.149 RESID 15 (D): N 120.374 120.374 121.188 -0.814 RESID 15 (D): C 177.557 177.557 178.207 -0.650 RESID 15 (D): CA 58.476 58.476 57.724 0.752 RESID 15 (D): CB 42.553 42.553 41.115 1.438 RESID 15 (D): H 7.967 7.967 8.629 -0.662 RESID 16 (F): N 119.864 119.864 120.249 -0.385 RESID 16 (F): C 178.252 178.252 177.357 0.895 RESID 16 (F): CA 62.780 62.780 61.272 1.508 RESID 16 (F): CB 39.060 39.060 39.145 -0.085 RESID 16 (F): H 8.228 8.228 7.945 0.283 RESID 17 (L): N 116.312 116.312 118.943 -2.631 RESID 17 (L): C 179.649 179.649 178.888 0.761 RESID 17 (L): CA 57.764 57.764 57.960 -0.196 RESID 17 (L): CB 40.085 40.085 41.591 -1.506 RESID 17 (L): H 8.766 8.766 8.215 0.551 RESID 18 (S): N 113.715 113.715 114.948 -1.233 RESID 18 (S): C 177.362 177.362 176.351 1.011 RESID 18 (S): CA 61.948 61.948 61.271 0.677 RESID 18 (S): CB 63.003 63.003 63.095 -0.092 RESID 18 (S): H 8.384 8.384 8.130 0.254 RESID 19 (Y): N 124.570 124.570 121.790 2.780 RESID 19 (Y): C 178.415 178.415 177.617 0.798 RESID 19 (Y): CA 59.764 59.764 61.438 -1.674 RESID 19 (Y): CB 37.016 37.016 38.453 -1.437 RESID 19 (Y): H 8.155 8.155 8.858 -0.703 RESID 20 (K): N 119.739 119.739 120.076 -0.337 RESID 20 (K): C 180.456 180.456 179.229 1.227 RESID 20 (K): CA 56.488 56.488 59.339 -2.850 RESID 20 (K): CB 28.159 28.159 32.434 -4.275 RESID 20 (K): H 8.224 8.224 7.815 0.409 RESID 21 (L): N 118.092 118.092 121.152 -3.060 RESID 21 (L): C 179.989 179.989 178.630 1.359 RESID 21 (L): CA 58.126 58.126 57.828 0.298 RESID 21 (L): CB 39.608 39.608 41.691 -2.083 RESID 21 (L): H 8.586 8.586 7.933 0.653 RESID 22 (S): N 117.304 117.304 113.489 3.815 RESID 22 (S): C 180.152 180.152 177.171 2.981 RESID 22 (S): CA 61.287 61.287 61.807 -0.520 RESID 22 (S): H 8.266 8.266 8.011 0.255 RESID 23 (Q): N 122.497 122.497 120.898 1.599 RESID 23 (Q): C 177.297 177.297 177.987 -0.690 RESID 23 (Q): CA 57.942 57.942 58.343 -0.401 RESID 23 (Q): CB 27.811 27.811 28.572 -0.761 RESID 23 (Q): H 7.571 7.571 8.473 -0.902 RESID 24 (K): N 116.038 116.038 116.720 -0.682 RESID 24 (K): C 175.704 175.704 176.947 -1.243 RESID 24 (K): CA 53.495 53.495 56.369 -2.874 RESID 24 (K): CB 31.229 31.229 33.077 -1.848 RESID 24 (K): H 7.134 7.134 7.796 -0.662 RESID 25 (G): N 105.283 105.283 106.744 -1.461 RESID 25 (G): C 174.013 174.013 173.476 0.537 RESID 25 (G): CA 44.779 44.779 44.684 0.095 RESID 25 (G): H 7.483 7.483 8.036 -0.553 RESID 26 (Y): N 119.547 119.547 119.439 0.108 RESID 26 (Y): C 175.122 175.122 174.360 0.762 RESID 26 (Y): CA 55.132 55.132 56.626 -1.494 RESID 26 (Y): CB 40.080 40.080 39.650 0.430 RESID 26 (Y): H 7.788 7.788 7.610 0.178 RESID 27 (S): N 115.088 115.088 117.838 -2.750 RESID 27 (S): C 174.452 174.452 175.408 -0.956 RESID 27 (S): CA 56.306 56.306 56.504 -0.198 RESID 27 (S): CB 63.921 63.921 65.763 -1.842 RESID 27 (S): H 8.473 8.473 7.953 0.520 RESID 28 (W): N 127.014 127.014 123.538 3.476 RESID 28 (W): C 177.002 177.002 177.034 -0.032 RESID 28 (W): CA 59.472 59.472 59.332 0.140 RESID 28 (W): CB 29.830 29.830 29.037 0.793 RESID 28 (W): H 8.897 8.897 8.903 -0.006 RESID 29 (S): N 112.044 112.044 115.124 -3.080 RESID 29 (S): C 175.106 175.106 175.829 -0.723 RESID 29 (S): CA 59.472 59.472 61.188 -1.716 RESID 29 (S): CB 62.226 62.226 63.705 -1.479 RESID 29 (S): H 8.129 8.129 7.840 0.289 RESID 30 (Q): N 119.160 119.160 117.268 1.892 RESID 30 (Q): C 176.218 176.218 176.109 0.109 RESID 30 (Q): CA 56.412 56.412 55.646 0.766 RESID 30 (Q): CB 27.578 27.578 30.917 -3.339 RESID 30 (Q): H 7.370 7.370 7.656 -0.286 RESID 31 (F): N 116.277 116.277 118.754 -2.477 RESID 31 (F): C 175.217 175.217 173.643 1.574 RESID 31 (F): CA 56.234 56.234 59.651 -3.417 RESID 31 (F): CB 39.066 39.066 38.106 0.960 RESID 31 (F): H 7.248 7.248 8.040 -0.792 RESID 32 (S): N 113.683 113.683 112.793 0.890 RESID 32 (S): C 173.793 173.793 173.303 0.490 RESID 32 (S): CA 57.124 57.124 57.253 -0.129 RESID 32 (S): CB 63.081 63.081 65.245 -2.163 RESID 32 (S): H 7.242 7.242 7.455 -0.213 RESID 33 (D): N 122.195 122.195 122.424 -0.229 RESID 33 (D): C 176.394 176.394 175.018 1.376 RESID 33 (D): CA 53.748 53.748 55.691 -1.943 RESID 33 (D): CB 40.398 40.398 39.489 0.909 RESID 33 (D): H 8.257 8.257 8.909 -0.652 RESID 34 (V): N 118.913 118.913 111.978 6.935 RESID 34 (V): C 176.328 176.328 174.640 1.688 RESID 34 (V): CA 61.891 61.891 63.062 -1.171 RESID 34 (V): CB 32.015 32.015 30.483 1.532 RESID 34 (V): H 7.852 7.852 7.899 -0.047 RESID 35 (E): N 124.205 124.205 116.386 7.819 RESID 35 (E): C 176.586 176.586 175.224 1.362 RESID 35 (E): CA 56.057 56.057 57.820 -1.763 RESID 35 (E): CB 28.898 28.898 27.924 0.974 RESID 35 (E): H 8.401 8.401 7.881 0.520 RESID 36 (E): N 121.670 121.670 123.984 -2.314 RESID 36 (E): C 176.218 176.218 175.113 1.105 RESID 36 (E): CA 55.988 55.988 56.669 -0.681 RESID 36 (E): CB 29.442 29.442 30.570 -1.128 RESID 36 (E): H 8.239 8.239 8.713 -0.474 RESID 37 (N): N 119.252 119.252 118.841 0.411 RESID 37 (N): C 175.003 175.003 173.843 1.160 RESID 37 (N): CA 52.655 52.655 53.370 -0.715 RESID 37 (N): CB 38.212 38.212 38.759 -0.547 RESID 37 (N): H 8.412 8.412 8.293 0.119 RESID 38 (R): N 121.622 121.622 122.676 -1.054 RESID 38 (R): C 176.610 176.610 174.645 1.965 RESID 38 (R): CA 55.364 55.364 56.045 -0.681 RESID 38 (R): CB 29.419 29.419 31.928 -2.509 RESID 38 (R): H 8.227 8.227 8.308 -0.081 RESID 39 (T): N 115.681 115.681 118.183 -2.502 RESID 39 (T): C 174.500 174.500 174.254 0.246 RESID 39 (T): CA 61.606 61.606 62.546 -0.940 RESID 39 (T): CB 69.163 69.163 69.280 -0.117 RESID 39 (T): H 8.173 8.173 8.248 -0.075 RESID 40 (E): N 122.708 122.708 124.039 -1.331 RESID 40 (E): C 175.728 175.728 176.553 -0.825 RESID 40 (E): CA 55.772 55.772 57.169 -1.397 RESID 40 (E): CB 29.054 29.054 30.680 -1.626 RESID 40 (E): H 8.298 8.298 8.982 -0.684 RESID 41 (A): N 125.922 125.922 123.860 2.062 RESID 41 (A): C 175.557 175.557 175.585 -0.028 RESID 41 (A): CA 49.973 49.973 51.754 -1.780 RESID 41 (A): CB 17.245 17.245 17.406 -0.161 RESID 41 (A): H 8.212 8.212 7.894 0.318 RESID 43 (E): N 120.783 120.783 120.473 0.310 RESID 43 (E): C 177.174 177.174 176.913 0.261 RESID 43 (E): CA 56.341 56.341 57.517 -1.176 RESID 43 (E): CB 29.287 29.287 29.987 -0.700 RESID 43 (E): H 8.519 8.519 8.965 -0.446 RESID 44 (G): N 110.022 110.022 108.719 1.303 RESID 44 (G): C 174.773 174.773 174.541 0.232 RESID 44 (G): CA 45.028 45.028 45.287 -0.259 RESID 44 (G): H 8.429 8.429 8.563 -0.134 RESID 45 (T): N 112.790 112.790 114.035 -1.245 RESID 45 (T): C 175.726 175.726 175.473 0.253 RESID 45 (T): CA 61.987 61.987 60.510 1.478 RESID 45 (T): CB 69.304 69.304 69.492 -0.188 RESID 45 (T): H 8.125 8.125 7.811 0.314 RESID 46 (E): N 122.752 122.752 125.660 -2.908 RESID 46 (E): C 177.419 177.419 177.045 0.374 RESID 46 (E): CA 57.231 57.231 58.835 -1.604 RESID 46 (E): CB 28.199 28.199 29.547 -1.347 RESID 46 (E): H 8.765 8.765 8.821 -0.056 RESID 47 (S): N 114.895 114.895 111.690 3.205 RESID 47 (S): C 175.826 175.826 175.032 0.794 RESID 47 (S): CA 58.582 58.582 59.242 -0.660 RESID 47 (S): CB 62.537 62.537 62.098 0.439 RESID 47 (S): H 8.355 8.355 8.233 0.122 RESID 48 (E): N 122.429 122.429 119.275 3.154 RESID 48 (E): C 178.099 178.099 177.892 0.207 RESID 48 (E): CA 58.618 58.618 58.630 -0.012 RESID 48 (E): CB 28.475 28.475 29.628 -1.153 RESID 48 (E): H 8.139 8.139 8.645 -0.506 RESID 49 (A): N 120.374 120.374 123.247 -2.873 RESID 49 (A): C 180.843 180.843 179.317 1.526 RESID 49 (A): CA 54.483 54.483 55.265 -0.782 RESID 49 (A): CB 17.435 17.435 17.998 -0.563 RESID 49 (A): H 8.079 8.079 8.272 -0.193 RESID 50 (V): N 118.599 118.599 115.485 3.114 RESID 50 (V): C 176.921 176.921 177.417 -0.496 RESID 50 (V): CA 65.560 65.560 65.308 0.252 RESID 50 (V): CB 30.297 30.297 30.338 -0.041 RESID 50 (V): H 7.419 7.419 7.863 -0.444 RESID 51 (K): N 117.469 117.469 121.343 -3.874 RESID 51 (K): C 179.061 179.061 178.976 0.085 RESID 51 (K): CA 59.223 59.223 59.799 -0.576 RESID 51 (K): CB 30.996 30.996 31.936 -0.939 RESID 51 (K): H 7.359 7.359 7.942 -0.583 RESID 52 (Q): N 115.930 115.930 118.454 -2.524 RESID 52 (Q): C 177.713 177.713 178.026 -0.313 RESID 52 (Q): CA 58.476 58.476 58.693 -0.217 RESID 52 (Q): CB 26.568 26.568 28.696 -2.128 RESID 52 (Q): H 8.025 8.025 8.200 -0.175 RESID 53 (A): N 119.782 119.782 122.489 -2.707 RESID 53 (A): C 180.008 180.008 179.594 0.414 RESID 53 (A): CA 54.385 54.385 54.441 -0.056 RESID 53 (A): CB 17.515 17.515 18.559 -1.044 RESID 53 (A): H 7.655 7.655 7.856 -0.201 RESID 54 (L): N 120.443 120.443 119.546 0.897 RESID 54 (L): C 179.330 179.330 178.507 0.823 RESID 54 (L): CA 58.013 58.013 57.119 0.894 RESID 54 (L): CB 40.862 40.862 41.407 -0.546 RESID 54 (L): H 8.419 8.419 8.385 0.034 RESID 55 (R): N 118.423 118.423 120.168 -1.745 RESID 55 (R): C 178.767 178.767 178.768 -0.001 RESID 55 (R): CA 60.397 60.397 59.784 0.613 RESID 55 (R): CB 28.743 28.743 30.245 -1.502 RESID 55 (R): H 8.062 8.062 7.771 0.291 RESID 56 (E): N 115.988 115.988 118.697 -2.709 RESID 56 (E): C 180.090 180.090 178.570 1.520 RESID 56 (E): CA 58.760 58.760 59.343 -0.584 RESID 56 (E): CB 28.354 28.354 29.532 -1.178 RESID 56 (E): H 7.772 7.772 8.018 -0.246 RESID 57 (A): N 122.837 122.837 121.927 0.910 RESID 57 (A): C 181.861 181.861 179.951 1.910 RESID 57 (A): CA 54.634 54.634 54.758 -0.124 RESID 57 (A): CB 18.473 18.473 18.485 -0.012 RESID 57 (A): H 8.774 8.774 7.894 0.880 RESID 58 (G): N 108.409 108.409 106.702 1.707 RESID 58 (G): C 175.331 175.331 175.896 -0.565 RESID 58 (G): CA 46.668 46.668 47.117 -0.449 RESID 58 (G): H 9.073 9.073 8.450 0.624 RESID 59 (D): N 122.074 122.074 122.213 -0.139 RESID 59 (D): C 179.023 179.023 178.687 0.336 RESID 59 (D): CA 57.302 57.302 57.665 -0.363 RESID 59 (D): CB 38.842 38.842 40.822 -1.980 RESID 59 (D): H 8.049 8.049 8.309 -0.260 RESID 60 (E): N 120.131 120.131 120.803 -0.672 RESID 60 (E): C 178.522 178.522 178.734 -0.212 RESID 60 (E): CA 59.009 59.009 59.253 -0.244 RESID 60 (E): CB 28.199 28.199 29.544 -1.345 RESID 60 (E): H 8.136 8.136 8.107 0.029 RESID 61 (F): N 121.309 121.309 119.093 2.216 RESID 61 (F): C 176.904 176.904 177.814 -0.910 RESID 61 (F): CA 61.322 61.322 62.120 -0.798 RESID 61 (F): CB 38.609 38.609 39.395 -0.786 RESID 61 (F): H 8.523 8.523 8.074 0.449 RESID 62 (E): N 115.971 115.971 120.027 -4.056 RESID 62 (E): C 177.713 177.713 178.965 -1.252 RESID 62 (E): CA 58.191 58.191 59.386 -1.195 RESID 62 (E): CB 28.277 28.277 29.492 -1.215 RESID 62 (E): H 7.969 7.969 8.830 -0.861 RESID 63 (L): N 116.703 116.703 120.623 -3.920 RESID 63 (L): C 178.963 178.963 178.016 0.947 RESID 63 (L): CA 56.412 56.412 56.936 -0.524 RESID 63 (L): CB 41.406 41.406 42.159 -0.753 RESID 63 (L): H 7.347 7.347 7.815 -0.468 RESID 64 (R): N 117.453 117.453 116.860 0.593 RESID 64 (R): C 177.297 177.297 178.187 -0.890 RESID 64 (R): CA 57.337 57.337 58.365 -1.028 RESID 64 (R): CB 29.597 29.597 30.659 -1.062 RESID 64 (R): H 7.995 7.995 8.376 -0.381 RESID 65 (Y): N 118.956 118.956 117.580 1.376 RESID 65 (Y): C 175.278 175.278 177.090 -1.812 RESID 65 (Y): CA 55.701 55.701 59.783 -4.082 RESID 65 (Y): CB 35.986 35.986 39.520 -3.534 RESID 65 (Y): H 7.909 7.909 8.286 -0.377 RESID 66 (R): N 119.438 119.438 117.586 1.852 RESID 66 (R): C 178.424 178.424 178.301 0.123 RESID 66 (R): CA 58.476 58.476 59.419 -0.943 RESID 66 (R): CB 28.821 28.821 28.483 0.338 RESID 66 (R): H 7.244 7.244 8.290 -1.046 RESID 67 (R): N 118.936 118.936 120.170 -1.234 RESID 67 (R): C 177.542 177.542 178.170 -0.628 RESID 67 (R): CA 57.444 57.444 59.894 -2.450 RESID 67 (R): CB 28.121 28.121 30.206 -2.085 RESID 67 (R): H 8.417 8.417 8.373 0.044 RESID 68 (A): N 121.797 121.797 120.608 1.189 RESID 68 (A): C 180.337 180.337 179.833 0.504 RESID 68 (A): CA 54.136 54.136 54.770 -0.634 RESID 68 (A): CB 17.467 17.467 18.586 -1.119 RESID 68 (A): H 7.827 7.827 8.425 -0.598 RESID 69 (F): N 115.986 115.986 119.220 -3.234 RESID 69 (F): C 177.468 177.468 176.974 0.494 RESID 69 (F): CA 58.049 58.049 57.964 0.085 RESID 69 (F): CB 37.599 37.599 39.189 -1.590 RESID 69 (F): H 8.517 8.517 7.791 0.726 RESID 70 (S): N 116.526 116.526 118.034 -1.508 RESID 70 (S): C 177.640 177.640 176.807 0.833 RESID 70 (S): CA 61.073 61.073 61.830 -0.757 RESID 70 (S): CB 61.993 61.993 62.853 -0.860 RESID 70 (S): H 8.152 8.152 8.587 -0.435 RESID 71 (D): N 121.181 121.181 121.544 -0.363 RESID 71 (D): C 178.546 178.546 178.392 0.154 RESID 71 (D): CA 56.448 56.448 58.064 -1.616 RESID 71 (D): CB 39.231 39.231 40.858 -1.627 RESID 71 (D): H 8.356 8.356 7.951 0.405 RESID 72 (L): N 120.747 120.747 119.781 0.966 RESID 72 (L): C 178.963 178.963 178.595 0.368 RESID 72 (L): CA 57.444 57.444 57.944 -0.500 RESID 72 (L): CB 41.017 41.017 42.136 -1.119 RESID 72 (L): H 7.738 7.738 7.312 0.426 RESID 73 (T): N 109.432 109.432 113.785 -4.353 RESID 73 (T): C 177.481 177.481 176.379 1.102 RESID 73 (T): CA 65.128 65.128 65.528 -0.400 RESID 73 (T): CB 67.720 67.720 68.059 -0.339 RESID 73 (T): H 8.296 8.296 8.439 -0.143 RESID 74 (S): N 115.862 115.862 116.810 -0.948 RESID 74 (S): C 175.361 175.361 175.815 -0.454 RESID 74 (S): CA 60.112 60.112 60.916 -0.804 RESID 74 (S): CB 62.537 62.537 63.358 -0.821 RESID 74 (S): H 7.629 7.629 7.956 -0.327 RESID 75 (Q): N 118.551 118.551 118.879 -0.328 RESID 75 (Q): C 176.316 176.316 176.299 0.017 RESID 75 (Q): CA 56.804 56.804 56.424 0.380 RESID 75 (Q): CB 28.277 28.277 29.834 -1.557 RESID 75 (Q): H 7.640 7.640 7.602 0.038 RESID 76 (L): N 118.313 118.313 113.765 4.548 RESID 76 (L): C 174.160 174.160 175.942 -1.782 RESID 76 (L): CA 54.740 54.740 55.522 -0.782 RESID 76 (L): CB 42.727 42.727 39.619 3.108 RESID 76 (L): H 7.411 7.411 7.482 -0.071 RESID 77 (H): N 120.104 120.104 119.359 0.745 RESID 77 (H): C 174.528 174.528 173.424 1.104 RESID 77 (H): CA 54.207 54.207 57.434 -3.227 RESID 77 (H): CB 27.966 27.966 27.823 0.143 RESID 77 (H): H 8.117 8.117 8.460 -0.343 RESID 78 (I): N 122.298 122.298 121.813 0.485 RESID 78 (I): C 174.240 174.240 175.135 -0.895 RESID 78 (I): CA 61.402 61.402 60.932 0.470 RESID 78 (I): CB 37.591 37.591 40.299 -2.708 RESID 78 (I): H 8.655 8.655 8.388 0.267 RESID 79 (T): N 116.442 116.442 113.833 2.609 RESID 79 (T): C 174.291 174.291 172.648 1.643 RESID 79 (T): CA 61.632 61.632 61.792 -0.160 RESID 79 (T): CB 68.704 68.704 67.416 1.288 RESID 79 (T): H 8.245 8.245 7.999 0.246 RESID 84 (Y): N 120.888 120.888 117.826 3.062 RESID 84 (Y): C 176.708 176.708 177.535 -0.827 RESID 84 (Y): CA 60.432 60.432 61.593 -1.161 RESID 84 (Y): CB 36.745 36.745 37.732 -0.987 RESID 84 (Y): H 8.733 8.733 8.629 0.104 RESID 85 (Q): N 114.530 114.530 119.020 -4.490 RESID 85 (Q): C 178.473 178.473 178.406 0.067 RESID 85 (Q): CA 59.294 59.294 59.296 -0.002 RESID 85 (Q): CB 26.801 26.801 27.901 -1.101 RESID 85 (Q): H 8.413 8.413 7.564 0.849 RESID 86 (S): N 114.032 114.032 116.115 -2.083 RESID 86 (S): C 178.473 178.473 176.812 1.661 RESID 86 (S): CA 62.175 62.175 61.346 0.829 RESID 86 (S): CB 63.252 63.252 62.806 0.446 RESID 86 (S): H 7.258 7.258 7.342 -0.084 RESID 88 (E): N 119.386 119.386 120.092 -0.706 RESID 88 (E): C 177.199 177.199 178.790 -1.591 RESID 88 (E): CA 58.582 58.582 59.701 -1.119 RESID 88 (E): CB 28.976 28.976 29.574 -0.598 RESID 88 (E): H 8.534 8.534 8.515 0.019 RESID 89 (Q): N 114.678 114.678 118.972 -4.294 RESID 89 (Q): C 178.669 178.669 178.643 0.026 RESID 89 (Q): CA 58.582 58.582 58.738 -0.156 RESID 89 (Q): CB 27.422 27.422 28.415 -0.993 RESID 89 (Q): H 7.500 7.500 7.654 -0.154 RESID 90 (V): N 118.174 118.174 119.817 -1.643 RESID 90 (V): C 178.081 178.081 177.494 0.587 RESID 90 (V): CA 65.555 65.555 65.873 -0.318 RESID 90 (V): CB 30.607 30.607 31.596 -0.989 RESID 90 (V): H 7.017 7.017 7.669 -0.652 RESID 91 (V): N 119.489 119.489 120.670 -1.181 RESID 91 (V): C 177.914 177.914 178.231 -0.317 RESID 91 (V): CA 65.769 65.769 66.536 -0.767 RESID 91 (V): CB 30.291 30.291 31.076 -0.785 RESID 91 (V): H 7.833 7.833 8.227 -0.394 RESID 92 (N): N 117.180 117.180 117.451 -0.271 RESID 92 (N): C 179.110 179.110 177.007 2.103 RESID 92 (N): CA 54.918 54.918 55.871 -0.953 RESID 92 (N): CB 35.968 35.968 38.133 -2.165 RESID 92 (N): H 8.368 8.368 8.633 -0.265 RESID 93 (E): N 118.476 118.476 119.235 -0.759 RESID 93 (E): C 179.355 179.355 179.481 -0.126 RESID 93 (E): CA 58.405 58.405 58.948 -0.543 RESID 93 (E): CB 27.733 27.733 29.931 -2.198 RESID 93 (E): H 7.213 7.213 7.750 -0.537 RESID 94 (L): N 120.889 120.889 120.801 0.088 RESID 94 (L): C 178.473 178.473 178.443 0.030 RESID 94 (L): CA 57.017 57.017 57.180 -0.163 RESID 94 (L): CB 39.930 39.930 41.710 -1.780 RESID 94 (L): H 7.446 7.446 7.885 -0.439 RESID 95 (F): N 112.902 112.902 118.769 -5.867 RESID 95 (F): C 176.586 176.586 176.730 -0.144 RESID 95 (F): CA 57.159 57.159 59.907 -2.748 RESID 95 (F): CB 38.221 38.221 39.412 -1.191 RESID 95 (F): H 6.916 6.916 8.479 -1.563 RESID 96 (R): N 123.729 123.729 119.577 4.152 RESID 96 (R): C 177.272 177.272 177.830 -0.558 RESID 96 (R): CA 59.223 59.223 59.226 -0.003 RESID 96 (R): CB 28.432 28.432 30.334 -1.902 RESID 96 (R): H 7.126 7.126 7.668 -0.542 RESID 97 (D): N 116.576 116.576 115.719 0.857 RESID 97 (D): C 175.687 175.687 176.385 -0.698 RESID 97 (D): CA 53.673 53.673 56.127 -2.454 RESID 97 (D): CB 40.045 40.045 42.045 -2.000 RESID 97 (D): H 8.644 8.644 7.791 0.853 RESID 98 (G): N 108.551 108.551 106.037 2.514 RESID 98 (G): C 172.690 172.690 172.243 0.447 RESID 98 (G): CA 43.250 43.250 45.624 -2.374 RESID 98 (G): H 7.463 7.463 7.316 0.147 RESID 99 (V): N 120.630 120.630 117.057 3.573 RESID 99 (V): C 174.503 174.503 173.748 0.755 RESID 99 (V): CA 62.318 62.318 63.134 -0.816 RESID 99 (V): CB 30.763 30.763 32.609 -1.846 RESID 99 (V): H 8.184 8.184 7.678 0.506 RESID 100 (N): N 115.485 115.485 118.650 -3.165 RESID 100 (N): C 175.239 175.239 175.793 -0.554 RESID 100 (N): CA 51.361 51.361 54.314 -2.953 RESID 100 (N): CB 38.920 38.920 38.573 0.347 RESID 100 (N): H 6.241 6.241 7.514 -1.273 RESID 101 (W): N 118.266 118.266 118.301 -0.035 RESID 101 (W): C 178.301 178.301 175.891 2.410 RESID 101 (W): CA 60.539 60.539 57.960 2.579 RESID 101 (W): CB 29.830 29.830 28.425 1.405 RESID 101 (W): H 8.409 8.409 7.765 0.644 RESID 102 (G): N 106.147 106.147 107.273 -1.126 RESID 102 (G): C 177.640 177.640 175.269 2.371 RESID 102 (G): CA 46.914 46.914 45.179 1.735 RESID 102 (G): H 8.504 8.504 7.716 0.788 RESID 103 (R): N 121.347 121.347 121.764 -0.417 RESID 103 (R): C 177.738 177.738 178.292 -0.554 RESID 103 (R): CA 57.942 57.942 58.319 -0.377 RESID 103 (R): CB 30.219 30.219 30.206 0.013 RESID 103 (R): H 8.099 8.099 8.176 -0.077 RESID 104 (I): N 120.930 120.930 120.109 0.821 RESID 104 (I): C 178.197 178.197 178.021 0.176 RESID 104 (I): CA 66.535 66.535 64.888 1.647 RESID 104 (I): CB 36.045 36.045 37.833 -1.788 RESID 104 (I): H 7.690 7.690 8.185 -0.495 RESID 105 (V): N 120.938 120.938 117.665 3.273 RESID 105 (V): C 177.854 177.854 177.632 0.222 RESID 105 (V): CA 67.458 67.458 65.969 1.488 RESID 105 (V): CB 30.374 30.374 30.373 0.001 RESID 105 (V): H 8.245 8.245 7.654 0.591 RESID 106 (A): N 121.165 121.165 122.355 -1.190 RESID 106 (A): C 178.284 178.284 179.348 -1.064 RESID 106 (A): CA 54.598 54.598 54.397 0.201 RESID 106 (A): CB 17.515 17.515 18.544 -1.029 RESID 106 (A): H 7.529 7.529 7.712 -0.183 RESID 107 (F): N 119.242 119.242 121.543 -2.301 RESID 107 (F): C 176.390 176.390 176.528 -0.138 RESID 107 (F): CA 60.173 60.173 59.489 0.684 RESID 107 (F): CB 37.087 37.087 38.948 -1.861 RESID 107 (F): H 7.974 7.974 8.058 -0.084 RESID 108 (F): N 120.009 120.009 119.942 0.067 RESID 108 (F): C 177.640 177.640 176.907 0.733 RESID 108 (F): CA 62.424 62.424 60.963 1.461 RESID 108 (F): CB 35.346 35.346 38.637 -3.291 RESID 108 (F): H 7.946 7.946 8.404 -0.458 RESID 109 (S): N 114.631 114.631 114.522 0.109 RESID 109 (S): C 177.770 177.770 176.039 1.731 RESID 109 (S): CA 63.349 63.349 61.794 1.554 RESID 109 (S): H 8.424 8.424 7.500 0.924 RESID 110 (F): N 124.230 124.230 123.058 1.172 RESID 110 (F): C 176.708 176.708 177.220 -0.512 RESID 110 (F): CA 59.614 59.614 59.916 -0.302 RESID 110 (F): CB 37.444 37.444 39.176 -1.732 RESID 110 (F): H 9.052 9.052 8.175 0.877 RESID 111 (G): N 105.893 105.893 106.364 -0.471 RESID 111 (G): C 176.795 176.795 175.979 0.816 RESID 111 (G): CA 47.376 47.376 46.730 0.646 RESID 111 (G): H 7.926 7.926 8.754 -0.828 RESID 112 (G): N 107.410 107.410 108.985 -1.575 RESID 112 (G): C 174.650 174.650 175.499 -0.849 RESID 112 (G): CA 47.305 47.305 45.868 1.437 RESID 112 (G): H 8.799 8.799 7.997 0.802 RESID 113 (A): N 124.313 124.313 125.415 -1.102 RESID 113 (A): C 181.300 181.300 179.421 1.879 RESID 113 (A): CA 54.527 54.527 55.004 -0.477 RESID 113 (A): CB 17.483 17.483 18.729 -1.246 RESID 113 (A): H 8.212 8.212 7.932 0.280 RESID 114 (L): N 118.878 118.878 118.167 0.711 RESID 114 (L): C 180.286 180.286 178.570 1.716 RESID 114 (L): CA 56.982 56.982 57.382 -0.400 RESID 114 (L): CB 41.017 41.017 41.460 -0.443 RESID 114 (L): H 8.161 8.161 7.891 0.270 RESID 115 (C): N 119.002 119.002 118.296 0.706 RESID 115 (C): C 176.087 176.087 176.671 -0.584 RESID 115 (C): CA 63.944 63.944 64.055 -0.111 RESID 115 (C): CB 25.635 25.635 27.350 -1.715 RESID 115 (C): H 8.070 8.070 7.934 0.136 RESID 116 (V): N 118.737 118.737 119.068 -0.331 RESID 116 (V): C 177.494 177.494 178.525 -1.031 RESID 116 (V): CA 66.762 66.762 65.836 0.926 RESID 116 (V): CB 30.763 30.763 31.289 -0.526 RESID 116 (V): H 7.995 7.995 7.590 0.405 RESID 117 (E): N 118.886 118.886 120.565 -1.679 RESID 117 (E): C 178.424 178.424 179.130 -0.706 RESID 117 (E): CA 58.760 58.760 59.183 -0.423 RESID 117 (E): CB 28.054 28.054 29.190 -1.136 RESID 117 (E): H 8.059 8.059 8.304 -0.245 RESID 118 (S): N 113.417 113.417 116.176 -2.759 RESID 118 (S): C 175.607 175.607 176.694 -1.087 RESID 118 (S): CA 62.638 62.638 62.143 0.495 RESID 118 (S): CB 61.061 61.061 63.104 -2.043 RESID 118 (S): H 7.626 7.626 8.225 -0.599 RESID 119 (V): N 120.612 120.612 119.315 1.297 RESID 119 (V): C 179.713 179.713 177.770 1.943 RESID 119 (V): CA 66.225 66.225 66.221 0.004 RESID 119 (V): CB 30.079 30.079 31.109 -1.030 RESID 119 (V): H 7.297 7.297 8.017 -0.720 RESID 120 (D): N 122.546 122.546 121.505 1.041 RESID 120 (D): C 178.057 178.057 177.608 0.449 RESID 120 (D): CA 56.989 56.989 56.547 0.442 RESID 120 (D): CB 39.923 39.923 40.954 -1.031 RESID 120 (D): H 8.264 8.264 7.839 0.425 RESID 121 (K): N 115.636 115.636 118.469 -2.833 RESID 121 (K): C 175.159 175.159 175.775 -0.616 RESID 121 (K): CA 55.260 55.260 56.291 -1.031 RESID 121 (K): CB 30.775 30.775 32.572 -1.797 RESID 121 (K): H 7.558 7.558 7.394 0.164 RESID 122 (E): N 113.915 113.915 116.508 -2.593 RESID 122 (E): C 176.109 176.109 175.976 0.133 RESID 122 (E): CA 57.307 57.307 58.243 -0.937 RESID 122 (E): CB 25.332 25.332 28.671 -3.339 RESID 122 (E): H 7.826 7.826 7.812 0.014 RESID 124 (Q): N 119.233 119.233 121.079 -1.846 RESID 124 (Q): C 177.640 177.640 177.185 0.455 RESID 124 (Q): CA 59.472 59.472 58.777 0.695 RESID 124 (Q): CB 26.490 26.490 26.846 -0.356 RESID 124 (Q): H 8.626 8.626 8.466 0.160 RESID 125 (V): N 117.011 117.011 118.943 -1.932 RESID 125 (V): C 175.826 175.826 177.215 -1.389 RESID 125 (V): CA 63.136 63.136 64.846 -1.710 RESID 125 (V): CB 30.297 30.297 31.378 -1.081 RESID 125 (V): H 7.870 7.870 7.876 -0.006 RESID 126 (L): N 117.058 117.058 116.767 0.291 RESID 126 (L): C 178.096 178.096 178.157 -0.061 RESID 126 (L): CA 55.085 55.085 58.060 -2.975 RESID 126 (L): CB 40.273 40.273 41.457 -1.184 RESID 126 (L): H 7.747 7.747 8.070 -0.323 RESID 127 (V): N 119.457 119.457 121.025 -1.568 RESID 127 (V): C 177.150 177.150 178.213 -1.063 RESID 127 (V): CA 67.156 67.156 66.090 1.066 RESID 127 (V): CB 29.753 29.753 30.204 -0.451 RESID 127 (V): H 7.306 7.306 7.772 -0.466 RESID 128 (S): N 110.647 110.647 114.942 -4.295 RESID 128 (S): C 177.222 177.222 176.803 0.419 RESID 128 (S): CA 60.752 60.752 61.486 -0.734 RESID 128 (S): CB 61.605 61.605 62.950 -1.345 RESID 128 (S): H 8.237 8.237 7.911 0.326 RESID 129 (R): N 123.100 123.100 122.385 0.715 RESID 129 (R): C 175.802 175.802 178.766 -2.964 RESID 129 (R): CA 58.227 58.227 59.022 -0.795 RESID 129 (R): CB 28.199 28.199 30.083 -1.884 RESID 129 (R): H 6.564 6.564 7.820 -1.256 RESID 130 (I): N 118.182 118.182 117.155 1.027 RESID 130 (I): C 178.156 178.156 177.921 0.235 RESID 130 (I): CA 64.346 64.346 65.331 -0.985 RESID 130 (I): CB 36.682 36.682 37.701 -1.019 RESID 130 (I): H 7.955 7.955 8.605 -0.650 RESID 131 (A): N 119.029 119.029 121.864 -2.835 RESID 131 (A): C 179.593 179.593 179.352 0.241 RESID 131 (A): CA 54.598 54.598 55.033 -0.435 RESID 131 (A): CB 17.388 17.388 18.194 -0.806 RESID 131 (A): H 7.582 7.582 8.674 -1.092 RESID 132 (A): N 120.336 120.336 122.480 -2.144 RESID 132 (A): C 181.095 181.095 179.540 1.555 RESID 132 (A): CA 54.598 54.598 54.784 -0.186 RESID 132 (A): CB 16.701 16.701 18.506 -1.805 RESID 132 (A): H 7.224 7.224 8.005 -0.781 RESID 133 (W): N 121.194 121.194 120.690 0.504 RESID 133 (W): C 179.698 179.698 178.072 1.626 RESID 133 (W): CA 57.302 57.302 61.345 -4.043 RESID 133 (W): CB 27.655 27.655 29.796 -2.141 RESID 133 (W): H 8.925 8.925 8.764 0.161 RESID 134 (M): N 116.987 116.987 117.342 -0.355 RESID 134 (M): C 178.277 178.277 178.559 -0.282 RESID 134 (M): CA 59.578 59.578 58.282 1.296 RESID 134 (M): CB 33.559 33.559 31.899 1.660 RESID 134 (M): H 8.863 8.863 7.997 0.866 RESID 135 (A): N 120.523 120.523 121.599 -1.076 RESID 135 (A): C 179.298 179.298 179.487 -0.189 RESID 135 (A): CA 55.433 55.433 54.999 0.434 RESID 135 (A): CB 16.637 16.637 18.424 -1.787 RESID 135 (A): H 8.152 8.152 8.402 -0.250 RESID 136 (T): N 116.715 116.715 118.091 -1.376 RESID 136 (T): C 175.106 175.106 176.600 -1.494 RESID 136 (T): CA 66.729 66.729 67.188 -0.459 RESID 136 (T): CB 68.441 68.441 68.922 -0.481 RESID 136 (T): H 8.532 8.532 8.069 0.463 RESID 137 (Y): N 123.204 123.204 120.861 2.343 RESID 137 (Y): C 179.592 179.592 178.069 1.523 RESID 137 (Y): CA 63.065 63.065 61.829 1.236 RESID 137 (Y): CB 37.988 37.988 38.232 -0.244 RESID 137 (Y): H 8.809 8.809 7.796 1.013 RESID 138 (L): N 119.247 119.247 121.484 -2.237 RESID 138 (L): C 178.385 178.385 177.787 0.598 RESID 138 (L): CA 58.938 58.938 58.397 0.541 RESID 138 (L): CB 41.708 41.708 42.169 -0.461 RESID 138 (L): H 8.742 8.742 7.947 0.795 RESID 139 (N): N 117.122 117.122 116.739 0.383 RESID 139 (N): C 176.417 176.417 177.579 -1.162 RESID 139 (N): CA 56.448 56.448 55.768 0.680 RESID 139 (N): CB 38.652 38.652 37.824 0.828 RESID 139 (N): H 8.307 8.307 8.175 0.132 RESID 140 (D): N 115.394 115.394 120.202 -4.808 RESID 140 (D): C 177.919 177.919 176.298 1.621 RESID 140 (D): CA 55.953 55.953 56.899 -0.946 RESID 140 (D): CB 39.386 39.386 41.030 -1.644 RESID 140 (D): H 8.439 8.439 8.025 0.414 RESID 141 (H): N 111.695 111.695 114.410 -2.715 RESID 141 (H): C 175.949 175.949 176.833 -0.884 RESID 141 (H): CA 56.057 56.057 56.016 0.041 RESID 141 (H): CB 29.908 29.908 32.855 -2.947 RESID 141 (H): H 8.043 8.043 7.381 0.662 RESID 142 (L): N 117.054 117.054 122.431 -5.377 RESID 142 (L): C 176.530 176.530 177.816 -1.286 RESID 142 (L): CA 55.309 55.309 58.326 -3.017 RESID 142 (L): CB 42.338 42.338 42.221 0.117 RESID 142 (L): H 7.198 7.198 8.471 -1.273 RESID 143 (E): N 121.335 121.335 120.064 1.271 RESID 143 (E): C 173.964 173.964 175.908 -1.944 RESID 143 (E): CA 60.254 60.254 60.975 -0.721 RESID 143 (E): CB 26.257 26.257 28.097 -1.840 RESID 143 (E): H 8.565 8.565 8.130 0.435 RESID 145 (W): N 117.973 117.973 119.889 -1.916 RESID 145 (W): C 179.526 179.526 177.583 1.943 RESID 145 (W): CA 61.606 61.606 59.341 2.265 RESID 145 (W): CB 27.888 27.888 29.921 -2.033 RESID 145 (W): H 7.078 7.078 8.101 -1.023 RESID 146 (I): N 122.101 122.101 111.031 11.070 RESID 146 (I): C 179.110 179.110 177.251 1.859 RESID 146 (I): CA 65.334 65.334 61.147 4.187 RESID 146 (I): CB 36.822 36.822 37.973 -1.151 RESID 146 (I): H 8.389 8.389 7.538 0.851 RESID 147 (Q): N 116.344 116.344 121.560 -5.216 RESID 147 (Q): C 179.526 179.526 177.759 1.767 RESID 147 (Q): CA 58.013 58.013 58.850 -0.837 RESID 147 (Q): CB 26.723 26.723 28.384 -1.661 RESID 147 (Q): H 8.376 8.376 8.125 0.251 RESID 148 (E): N 118.913 118.913 120.398 -1.485 RESID 148 (E): C 176.880 176.880 178.237 -1.357 RESID 148 (E): CA 57.373 57.373 60.629 -3.256 RESID 148 (E): CB 28.432 28.432 29.436 -1.004 RESID 148 (E): H 7.504 7.504 8.070 -0.566 RESID 149 (N): N 116.616 116.616 114.258 2.358 RESID 149 (N): C 173.964 173.964 176.902 -2.938 RESID 149 (N): CA 53.246 53.246 53.642 -0.396 RESID 149 (N): CB 37.133 37.133 39.496 -2.363 RESID 149 (N): H 7.070 7.070 8.208 -1.138 RESID 150 (G): N 104.750 104.750 105.663 -0.913 RESID 150 (G): C 176.022 176.022 174.178 1.844 RESID 150 (G): CA 45.242 45.242 45.781 -0.539 RESID 150 (G): H 7.313 7.313 8.179 -0.866 RESID 151 (G): N 108.385 108.385 108.354 0.031 RESID 151 (G): C 173.449 173.449 174.591 -1.142 RESID 151 (G): CA 44.032 44.032 44.804 -0.772 RESID 151 (G): H 8.452 8.452 7.510 0.942 RESID 152 (W): N 118.092 118.092 122.314 -4.222 RESID 152 (W): C 178.571 178.571 178.004 0.567 RESID 152 (W): CA 60.077 60.077 62.350 -2.273 RESID 152 (W): CB 28.588 28.588 29.737 -1.149 RESID 152 (W): H 8.644 8.644 9.026 -0.382 RESID 153 (D): N 117.758 117.758 117.877 -0.119 RESID 153 (D): C 179.796 179.796 178.645 1.151 RESID 153 (D): CA 57.302 57.302 57.487 -0.186 RESID 153 (D): CB 39.231 39.231 41.012 -1.781 RESID 153 (D): H 8.827 8.827 8.329 0.498 RESID 154 (T): N 116.817 116.817 117.840 -1.023 RESID 154 (T): C 175.352 175.352 176.887 -1.535 RESID 154 (T): CA 65.910 65.910 66.856 -0.946 RESID 154 (T): CB 67.712 67.712 69.044 -1.332 RESID 154 (T): H 7.494 7.494 7.678 -0.184 RESID 155 (F): N 122.196 122.196 121.726 0.470 RESID 155 (F): C 176.831 176.831 177.988 -1.157 RESID 155 (F): CA 61.286 61.286 60.749 0.537 RESID 155 (F): CB 36.667 36.667 38.422 -1.755 RESID 155 (F): H 6.477 6.477 8.869 -2.392 RESID 156 (V): N 117.387 117.387 117.540 -0.153 RESID 156 (V): C 178.497 178.497 177.665 0.832 RESID 156 (V): CA 66.231 66.231 65.425 0.806 RESID 156 (V): CB 30.685 30.685 31.286 -0.601 RESID 156 (V): H 7.788 7.788 8.044 -0.256 RESID 157 (E): N 119.876 119.876 120.069 -0.193 RESID 157 (E): C 178.399 178.399 177.843 0.556 RESID 157 (E): CA 58.760 58.760 58.451 0.309 RESID 157 (E): CB 28.277 28.277 29.816 -1.539 RESID 157 (E): H 7.409 7.409 7.944 -0.535 RESID 158 (L): N 117.194 117.194 118.759 -1.565 RESID 158 (L): C 178.595 178.595 176.117 2.478 RESID 158 (L): CA 56.377 56.377 54.805 1.572 RESID 158 (L): CB 42.571 42.571 42.556 0.015 RESID 158 (L): H 7.584 7.584 7.820 -0.236 RESID 159 (Y): N 115.549 115.549 113.703 1.846 RESID 159 (Y): C 177.032 177.032 175.841 1.191 RESID 159 (Y): CA 59.116 59.116 58.174 0.942 RESID 159 (Y): CB 37.599 37.599 35.043 2.556 RESID 159 (Y): H 8.099 8.099 7.033 1.066 RESID 160 (G): N 108.334 108.334 104.660 3.674 RESID 160 (G): C 173.973 173.973 172.681 1.292 RESID 160 (G): CA 45.064 45.064 44.806 0.258 RESID 160 (G): H 8.020 8.020 8.026 -0.006 RESID 161 (N): N 118.189 118.189 118.145 0.044 RESID 161 (N): C 175.513 175.513 173.121 2.392 RESID 161 (N): CA 53.104 53.104 52.268 0.836 RESID 161 (N): CB 38.203 38.203 41.962 -3.759 RESID 161 (N): H 8.327 8.327 7.913 0.414 RESID 162 (N): N 119.022 119.022 117.207 1.815 RESID 162 (N): C 175.690 175.690 174.487 1.203 RESID 162 (N): CA 53.424 53.424 53.154 0.270 RESID 162 (N): CB 38.203 38.203 40.274 -2.071 RESID 162 (N): H 8.363 8.363 8.511 -0.148 RESID 163 (A): N 123.275 123.275 126.318 -3.043 RESID 163 (A): C 178.598 178.598 178.754 -0.156 RESID 163 (A): CA 53.238 53.238 54.190 -0.952 RESID 163 (A): CB 17.611 17.611 18.980 -1.369 RESID 163 (A): H 8.103 8.103 8.422 -0.320 RESID 164 (A): N 121.521 121.521 120.696 0.825 RESID 164 (A): C 178.642 178.642 179.437 -0.795 RESID 164 (A): CA 52.584 52.584 54.358 -1.774 RESID 164 (A): CB 17.819 17.819 18.222 -0.403 RESID 164 (A): H 8.053 8.053 8.222 -0.169 RESID 165 (A): N 122.101 122.101 120.263 1.838 RESID 165 (A): C 179.124 179.124 179.014 0.110 RESID 165 (A): CA 53.139 53.139 53.539 -0.400 RESID 165 (A): CB 17.978 17.978 18.503 -0.525 RESID 165 (A): H 7.949 7.949 8.131 -0.182 RESID 166 (E): N 118.381 118.381 117.186 1.195 RESID 166 (E): C 177.664 177.664 177.300 0.364 RESID 166 (E): CA 57.088 57.088 58.227 -1.139 RESID 166 (E): CB 28.354 28.354 28.855 -0.501 RESID 166 (E): H 8.202 8.202 8.020 0.182 RESID 167 (S): N 115.193 115.193 112.758 2.435 RESID 167 (S): C 175.312 175.312 174.772 0.540 RESID 167 (S): CA 58.831 58.831 59.720 -0.889 RESID 167 (S): CB 62.537 62.537 63.352 -0.815 RESID 167 (S): H 8.029 8.029 7.559 0.470 RESID 168 (R): N 121.696 121.696 117.781 3.915 RESID 168 (R): C 176.880 176.880 175.163 1.717 RESID 168 (R): CA 56.163 56.163 57.029 -0.867 RESID 168 (R): CB 29.209 29.209 27.628 1.581 RESID 168 (R): H 7.967 7.967 7.410 0.557 RESID 169 (K): N 120.917 120.917 120.317 0.600 RESID 169 (K): C 177.640 177.640 177.647 -0.007 RESID 169 (K): CA 56.697 56.697 56.988 -0.291 RESID 169 (K): CB 31.462 31.462 32.762 -1.300 RESID 169 (K): H 8.011 8.011 7.532 0.479 RESID 170 (G): N 109.155 109.155 110.170 -1.015 RESID 170 (G): C 174.479 174.479 174.138 0.341 RESID 170 (G): CA 45.064 45.064 44.935 0.128 RESID 170 (G): H 8.329 8.329 8.546 -0.217 RESID 171 (Q): N 119.292 119.292 122.736 -3.444 RESID 171 (Q): C 176.463 176.463 174.595 1.868 RESID 171 (Q): CA 55.666 55.666 56.714 -1.048 RESID 171 (Q): CB 28.199 28.199 27.905 0.294 RESID 171 (Q): H 8.035 8.035 8.633 -0.598 RESID 172 (E): N 121.703 121.703 122.314 -0.611 RESID 172 (E): C 176.414 176.414 174.640 1.774 RESID 172 (E): CA 56.341 56.341 55.301 1.040 RESID 172 (E): CB 28.821 28.821 33.372 -4.551 RESID 172 (E): H 8.405 8.405 8.484 -0.079 RESID 173 (R): N 121.852 121.852 120.116 1.736 RESID 173 (R): C 176.365 176.365 175.026 1.339 RESID 173 (R): CA 56.199 56.199 55.687 0.512 RESID 173 (R): CB 29.131 29.131 32.392 -3.261 RESID 173 (R): H 8.335 8.335 8.704 -0.369 RESID 174 (L): N 122.640 122.640 120.981 1.659 RESID 174 (L): C 176.523 176.523 176.478 0.045 RESID 174 (L): CA 54.768 54.768 53.113 1.655 RESID 174 (L): CB 40.784 40.784 44.149 -3.365 RESID 174 (L): H 8.082 8.082 8.438 -0.356 RESID 175 (E): N 125.909 125.909 120.276 5.633 RESID 175 (E): C 181.029 181.029 175.630 5.399 RESID 175 (E): CA 57.398 57.398 55.646 1.752 RESID 175 (E): CB 30.050 30.050 30.620 -0.570 RESID 175 (E): H 7.785 7.785 8.374 -0.589 N HA C CA CB H RESID 5 (M): 0.170 ----- 0.418 0.450 -0.353 0.401 RESID 6 (S): -0.679 ----- -0.546 -1.911 -0.235 -0.077 RESID 7 (Q): 0.917 ----- -1.319 -2.662 -0.893 -0.136 RESID 8 (S): 1.375 ----- -0.004 -1.898 -0.425 0.105 RESID 9 (N): 0.526 ----- 0.093 -0.660 -1.862 -0.121 RESID 10 (R): -1.278 ----- -0.919 -0.063 -1.934 -0.358 RESID 11 (E): -1.902 ----- 0.633 -0.428 -1.355 -0.469 RESID 12 (L): -2.310 ----- 0.025 -0.731 -1.172 -0.315 RESID 13 (V): -0.605 ----- -0.820 0.875 0.055 -0.167 RESID 14 (V): -4.011 ----- 0.507 0.028 -0.437 0.149 RESID 15 (D): -0.814 ----- -0.650 0.752 1.438 -0.662 RESID 16 (F): -0.385 ----- 0.895 1.508 -0.085 0.283 RESID 17 (L): -2.631 ----- 0.761 -0.196 -1.506 0.551 RESID 18 (S): -1.233 ----- 1.011 0.677 -0.092 0.254 RESID 19 (Y): 2.780 ----- 0.798 -1.674 -1.437 -0.703 RESID 20 (K): -0.337 ----- 1.227 -2.850 -4.275 0.409 RESID 21 (L): -3.060 ----- 1.359 0.298 -2.083 0.653 RESID 22 (S): 3.815 ----- 2.981 -0.520 ----- 0.255 RESID 23 (Q): 1.599 ----- -0.690 -0.401 -0.761 -0.902 RESID 24 (K): -0.682 ----- -1.243 -2.874 -1.848 -0.662 RESID 25 (G): -1.461 ----- 0.537 0.095 ----- -0.553 RESID 26 (Y): 0.108 ----- 0.762 -1.494 0.430 0.178 RESID 27 (S): -2.750 ----- -0.956 -0.198 -1.842 0.520 RESID 28 (W): 3.476 ----- -0.032 0.140 0.793 -0.006 RESID 29 (S): -3.080 ----- -0.723 -1.716 -1.479 0.289 RESID 30 (Q): 1.892 ----- 0.109 0.766 -3.339 -0.286 RESID 31 (F): -2.477 ----- 1.574 -3.417 0.960 -0.792 RESID 32 (S): 0.890 ----- 0.490 -0.129 -2.163 -0.213 RESID 33 (D): -0.229 ----- 1.376 -1.943 0.909 -0.652 RESID 34 (V): 6.935 ----- 1.688 -1.171 1.532 -0.047 RESID 35 (E): 7.819 ----- 1.362 -1.763 0.974 0.520 RESID 36 (E): -2.314 ----- 1.105 -0.681 -1.128 -0.474 RESID 37 (N): 0.411 ----- 1.160 -0.715 -0.547 0.119 RESID 38 (R): -1.054 ----- 1.965 -0.681 -2.509 -0.081 RESID 39 (T): -2.502 ----- 0.246 -0.940 -0.117 -0.075 RESID 40 (E): -1.331 ----- -0.825 -1.397 -1.626 -0.684 RESID 41 (A): 2.062 ----- -0.028 -1.780 -0.161 0.318 RESID 43 (E): 0.310 ----- 0.261 -1.176 -0.700 -0.446 RESID 44 (G): 1.303 ----- 0.232 -0.259 ----- -0.134 RESID 45 (T): -1.245 ----- 0.253 1.478 -0.188 0.314 RESID 46 (E): -2.908 ----- 0.374 -1.604 -1.347 -0.056 RESID 47 (S): 3.205 ----- 0.794 -0.660 0.439 0.122 RESID 48 (E): 3.154 ----- 0.207 -0.012 -1.153 -0.506 RESID 49 (A): -2.873 ----- 1.526 -0.782 -0.563 -0.193 RESID 50 (V): 3.114 ----- -0.496 0.252 -0.041 -0.444 RESID 51 (K): -3.874 ----- 0.085 -0.576 -0.939 -0.583 RESID 52 (Q): -2.524 ----- -0.313 -0.217 -2.128 -0.175 RESID 53 (A): -2.707 ----- 0.414 -0.056 -1.044 -0.201 RESID 54 (L): 0.897 ----- 0.823 0.894 -0.546 0.034 RESID 55 (R): -1.745 ----- -0.001 0.613 -1.502 0.291 RESID 56 (E): -2.709 ----- 1.520 -0.584 -1.178 -0.246 RESID 57 (A): 0.910 ----- 1.910 -0.124 -0.012 0.880 RESID 58 (G): 1.707 ----- -0.565 -0.449 ----- 0.624 RESID 59 (D): -0.139 ----- 0.336 -0.363 -1.980 -0.260 RESID 60 (E): -0.672 ----- -0.212 -0.244 -1.345 0.029 RESID 61 (F): 2.216 ----- -0.910 -0.798 -0.786 0.449 RESID 62 (E): -4.056 ----- -1.252 -1.195 -1.215 -0.861 RESID 63 (L): -3.920 ----- 0.947 -0.524 -0.753 -0.468 RESID 64 (R): 0.593 ----- -0.890 -1.028 -1.062 -0.381 RESID 65 (Y): 1.376 ----- -1.812 -4.082 -3.534 -0.377 RESID 66 (R): 1.852 ----- 0.123 -0.943 0.338 -1.046 RESID 67 (R): -1.234 ----- -0.628 -2.450 -2.085 0.044 RESID 68 (A): 1.189 ----- 0.504 -0.634 -1.119 -0.598 RESID 69 (F): -3.234 ----- 0.494 0.085 -1.590 0.726 RESID 70 (S): -1.508 ----- 0.833 -0.757 -0.860 -0.435 RESID 71 (D): -0.363 ----- 0.154 -1.616 -1.627 0.405 RESID 72 (L): 0.966 ----- 0.368 -0.500 -1.119 0.426 RESID 73 (T): -4.353 ----- 1.102 -0.400 -0.339 -0.143 RESID 74 (S): -0.948 ----- -0.454 -0.804 -0.821 -0.327 RESID 75 (Q): -0.328 ----- 0.017 0.380 -1.557 0.038 RESID 76 (L): 4.548 ----- -1.782 -0.782 3.108 -0.071 RESID 77 (H): 0.745 ----- 1.104 -3.227 0.143 -0.343 RESID 78 (I): 0.485 ----- -0.895 0.470 -2.708 0.267 RESID 79 (T): 2.609 ----- 1.643 -0.160 1.288 0.246 RESID 84 (Y): 3.062 ----- -0.827 -1.161 -0.987 0.104 RESID 85 (Q): -4.490 ----- 0.067 -0.002 -1.101 0.849 RESID 86 (S): -2.083 ----- 1.661 0.829 0.446 -0.084 RESID 88 (E): -0.706 ----- -1.591 -1.119 -0.598 0.019 RESID 89 (Q): -4.294 ----- 0.026 -0.156 -0.993 -0.154 RESID 90 (V): -1.643 ----- 0.587 -0.318 -0.989 -0.652 RESID 91 (V): -1.181 ----- -0.317 -0.767 -0.785 -0.394 RESID 92 (N): -0.271 ----- 2.103 -0.953 -2.165 -0.265 RESID 93 (E): -0.759 ----- -0.126 -0.543 -2.198 -0.537 RESID 94 (L): 0.088 ----- 0.030 -0.163 -1.780 -0.439 RESID 95 (F): -5.867 ----- -0.144 -2.748 -1.191 -1.563 RESID 96 (R): 4.152 ----- -0.558 -0.003 -1.902 -0.542 RESID 97 (D): 0.857 ----- -0.698 -2.454 -2.000 0.853 RESID 98 (G): 2.514 ----- 0.447 -2.374 ----- 0.147 RESID 99 (V): 3.573 ----- 0.755 -0.816 -1.846 0.506 RESID 100 (N): -3.165 ----- -0.554 -2.953 0.347 -1.273 RESID 101 (W): -0.035 ----- 2.410 2.579 1.405 0.644 RESID 102 (G): -1.126 ----- 2.371 1.735 ----- 0.788 RESID 103 (R): -0.417 ----- -0.554 -0.377 0.013 -0.077 RESID 104 (I): 0.821 ----- 0.176 1.647 -1.788 -0.495 RESID 105 (V): 3.273 ----- 0.222 1.488 0.001 0.591 RESID 106 (A): -1.190 ----- -1.064 0.201 -1.029 -0.183 RESID 107 (F): -2.301 ----- -0.138 0.684 -1.861 -0.084 RESID 108 (F): 0.067 ----- 0.733 1.461 -3.291 -0.458 RESID 109 (S): 0.109 ----- 1.731 1.554 ----- 0.924 RESID 110 (F): 1.172 ----- -0.512 -0.302 -1.732 0.877 RESID 111 (G): -0.471 ----- 0.816 0.646 ----- -0.828 RESID 112 (G): -1.575 ----- -0.849 1.437 ----- 0.802 RESID 113 (A): -1.102 ----- 1.879 -0.477 -1.246 0.280 RESID 114 (L): 0.711 ----- 1.716 -0.400 -0.443 0.270 RESID 115 (C): 0.706 ----- -0.584 -0.111 -1.715 0.136 RESID 116 (V): -0.331 ----- -1.031 0.926 -0.526 0.405 RESID 117 (E): -1.679 ----- -0.706 -0.423 -1.136 -0.245 RESID 118 (S): -2.759 ----- -1.087 0.495 -2.043 -0.599 RESID 119 (V): 1.297 ----- 1.943 0.004 -1.030 -0.720 RESID 120 (D): 1.041 ----- 0.449 0.442 -1.031 0.425 RESID 121 (K): -2.833 ----- -0.616 -1.031 -1.797 0.164 RESID 122 (E): -2.593 ----- 0.133 -0.937 -3.339 0.014 RESID 124 (Q): -1.846 ----- 0.455 0.695 -0.356 0.160 RESID 125 (V): -1.932 ----- -1.389 -1.710 -1.081 -0.006 RESID 126 (L): 0.291 ----- -0.061 -2.975 -1.184 -0.323 RESID 127 (V): -1.568 ----- -1.063 1.066 -0.451 -0.466 RESID 128 (S): -4.295 ----- 0.419 -0.734 -1.345 0.326 RESID 129 (R): 0.715 ----- -2.964 -0.795 -1.884 -1.256 RESID 130 (I): 1.027 ----- 0.235 -0.985 -1.019 -0.650 RESID 131 (A): -2.835 ----- 0.241 -0.435 -0.806 -1.092 RESID 132 (A): -2.144 ----- 1.555 -0.186 -1.805 -0.781 RESID 133 (W): 0.504 ----- 1.626 -4.043 -2.141 0.161 RESID 134 (M): -0.355 ----- -0.282 1.296 1.660 0.866 RESID 135 (A): -1.076 ----- -0.189 0.434 -1.787 -0.250 RESID 136 (T): -1.376 ----- -1.494 -0.459 -0.481 0.463 RESID 137 (Y): 2.343 ----- 1.523 1.236 -0.244 1.013 RESID 138 (L): -2.237 ----- 0.598 0.541 -0.461 0.795 RESID 139 (N): 0.383 ----- -1.162 0.680 0.828 0.132 RESID 140 (D): -4.808 ----- 1.621 -0.946 -1.644 0.414 RESID 141 (H): -2.715 ----- -0.884 0.041 -2.947 0.662 RESID 142 (L): -5.377 ----- -1.286 -3.017 0.117 -1.273 RESID 143 (E): 1.271 ----- -1.944 -0.721 -1.840 0.435 RESID 145 (W): -1.916 ----- 1.943 2.265 -2.033 -1.023 RESID 146 (I): 11.070 ----- 1.859 4.187 -1.151 0.851 RESID 147 (Q): -5.216 ----- 1.767 -0.837 -1.661 0.251 RESID 148 (E): -1.485 ----- -1.357 -3.256 -1.004 -0.566 RESID 149 (N): 2.358 ----- -2.938 -0.396 -2.363 -1.138 RESID 150 (G): -0.913 ----- 1.844 -0.539 ----- -0.866 RESID 151 (G): 0.031 ----- -1.142 -0.772 ----- 0.942 RESID 152 (W): -4.222 ----- 0.567 -2.273 -1.149 -0.382 RESID 153 (D): -0.119 ----- 1.151 -0.186 -1.781 0.498 RESID 154 (T): -1.023 ----- -1.535 -0.946 -1.332 -0.184 RESID 155 (F): 0.470 ----- -1.157 0.537 -1.755 -2.392 RESID 156 (V): -0.153 ----- 0.832 0.806 -0.601 -0.256 RESID 157 (E): -0.193 ----- 0.556 0.309 -1.539 -0.535 RESID 158 (L): -1.565 ----- 2.478 1.572 0.015 -0.236 RESID 159 (Y): 1.846 ----- 1.191 0.942 2.556 1.066 RESID 160 (G): 3.674 ----- 1.292 0.258 ----- -0.006 RESID 161 (N): 0.044 ----- 2.392 0.836 -3.759 0.414 RESID 162 (N): 1.815 ----- 1.203 0.270 -2.071 -0.148 RESID 163 (A): -3.043 ----- -0.156 -0.952 -1.369 -0.320 RESID 164 (A): 0.825 ----- -0.795 -1.774 -0.403 -0.169 RESID 165 (A): 1.838 ----- 0.110 -0.400 -0.525 -0.182 RESID 166 (E): 1.195 ----- 0.364 -1.139 -0.501 0.182 RESID 167 (S): 2.435 ----- 0.540 -0.889 -0.815 0.470 RESID 168 (R): 3.915 ----- 1.717 -0.867 1.581 0.557 RESID 169 (K): 0.600 ----- -0.007 -0.291 -1.300 0.479 RESID 170 (G): -1.015 ----- 0.341 0.128 ----- -0.217 RESID 171 (Q): -3.444 ----- 1.868 -1.048 0.294 -0.598 RESID 172 (E): -0.611 ----- 1.774 1.040 -4.551 -0.079 RESID 173 (R): 1.736 ----- 1.339 0.512 -3.261 -0.369 RESID 174 (L): 1.659 ----- 0.045 1.655 -3.365 -0.356 RESID 175 (E): 5.633 ----- 5.399 1.752 -0.570 -0.589 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 164 Average Difference: 0.248 +/- 2.524 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: 1.205 ppm Count: 164 Average Difference: -0.293 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 164 Average Difference: 0.409 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 151 Average Difference: 1.015 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 164 Average Difference: 0.080 +/- 0.558 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 125.949 -1.163 RESID 4 (A): C 178.272 178.272 178.311 -0.039 RESID 4 (A): CA 52.566 52.566 53.911 -1.345 RESID 4 (A): CB 18.234 18.234 18.959 -0.725 RESID 4 (A): H 8.414 8.414 8.591 -0.177 RESID 5 (M): N 119.681 119.681 115.515 4.166 RESID 5 (M): C 176.929 176.929 176.650 0.279 RESID 5 (M): CA 55.594 55.594 55.504 0.090 RESID 5 (M): CB 31.540 31.540 31.631 -0.090 RESID 5 (M): H 8.336 8.336 8.053 0.283 RESID 6 (S): N 116.162 116.162 116.466 -0.304 RESID 6 (S): C 175.924 175.924 175.869 0.055 RESID 6 (S): CA 59.009 59.009 60.669 -1.660 RESID 6 (S): CB 62.537 62.537 63.131 -0.594 RESID 6 (S): H 8.272 8.272 8.312 -0.040 RESID 7 (Q): N 122.263 122.263 120.433 1.830 RESID 7 (Q): C 177.027 177.027 177.592 -0.565 RESID 7 (Q): CA 56.270 56.270 58.298 -2.028 RESID 7 (Q): CB 27.739 27.739 27.536 0.203 RESID 7 (Q): H 8.314 8.314 8.016 0.298 RESID 8 (S): N 116.625 116.625 116.737 -0.112 RESID 8 (S): C 176.457 176.457 176.272 0.185 RESID 8 (S): CA 59.650 59.650 61.645 -1.995 RESID 8 (S): CB 62.226 62.226 63.164 -0.938 RESID 8 (S): H 8.333 8.333 7.866 0.467 RESID 9 (N): N 121.307 121.307 119.276 2.031 RESID 9 (N): C 177.419 177.419 177.314 0.105 RESID 9 (N): CA 55.487 55.487 55.971 -0.484 RESID 9 (N): CB 37.133 37.133 37.743 -0.610 RESID 9 (N): H 8.611 8.611 7.922 0.689 RESID 10 (R): N 119.830 119.830 121.044 -1.214 RESID 10 (R): C 177.615 177.615 178.406 -0.791 RESID 10 (R): CA 59.258 59.258 59.399 -0.141 RESID 10 (R): CB 28.199 28.199 30.382 -2.183 RESID 10 (R): H 7.996 7.996 7.765 0.231 RESID 11 (E): N 117.270 117.270 120.341 -3.071 RESID 11 (E): C 179.649 179.649 178.389 1.260 RESID 11 (E): CA 59.009 59.009 59.426 -0.417 RESID 11 (E): CB 28.121 28.121 29.671 -1.550 RESID 11 (E): H 7.885 7.885 8.430 -0.545 RESID 12 (L): N 119.900 119.900 121.519 -1.619 RESID 12 (L): C 178.473 178.473 179.339 -0.866 RESID 12 (L): CA 57.693 57.693 57.936 -0.243 RESID 12 (L): CB 40.629 40.629 41.265 -0.636 RESID 12 (L): H 7.691 7.691 8.136 -0.445 RESID 13 (V): N 117.320 117.320 119.218 -1.898 RESID 13 (V): C 177.272 177.272 177.647 -0.375 RESID 13 (V): CA 67.156 67.156 65.535 1.621 RESID 13 (V): CB 31.229 31.229 31.548 -0.319 RESID 13 (V): H 7.629 7.629 7.776 -0.147 RESID 14 (V): N 116.659 116.659 120.388 -3.729 RESID 14 (V): C 178.718 178.718 177.717 1.001 RESID 14 (V): CA 66.516 66.516 66.078 0.438 RESID 14 (V): CB 30.374 30.374 31.668 -1.294 RESID 14 (V): H 8.210 8.210 7.797 0.413 RESID 15 (D): N 120.374 120.374 120.716 -0.342 RESID 15 (D): C 177.557 177.557 177.811 -0.254 RESID 15 (D): CA 58.476 58.476 57.185 1.291 RESID 15 (D): CB 42.553 42.553 40.903 1.650 RESID 15 (D): H 7.967 7.967 8.740 -0.773 RESID 16 (F): N 119.864 119.864 120.952 -1.088 RESID 16 (F): C 178.252 178.252 177.273 0.979 RESID 16 (F): CA 62.780 62.780 60.567 2.213 RESID 16 (F): CB 39.060 39.060 38.923 0.137 RESID 16 (F): H 8.228 8.228 8.085 0.143 RESID 17 (L): N 116.312 116.312 117.904 -1.592 RESID 17 (L): C 179.649 179.649 178.282 1.367 RESID 17 (L): CA 57.764 57.764 58.599 -0.835 RESID 17 (L): CB 40.085 40.085 41.407 -1.323 RESID 17 (L): H 8.766 8.766 7.853 0.913 RESID 18 (S): N 113.715 113.715 115.647 -1.932 RESID 18 (S): C 177.362 177.362 176.410 0.952 RESID 18 (S): CA 61.948 61.948 61.370 0.578 RESID 18 (S): CB 63.003 63.003 63.470 -0.467 RESID 18 (S): H 8.384 8.384 7.842 0.542 RESID 19 (Y): N 124.570 124.570 123.100 1.470 RESID 19 (Y): C 178.415 178.415 177.783 0.632 RESID 19 (Y): CA 59.764 59.764 61.622 -1.858 RESID 19 (Y): CB 37.016 37.016 38.817 -1.801 RESID 19 (Y): H 8.155 8.155 8.930 -0.775 RESID 20 (K): N 119.739 119.739 120.694 -0.955 RESID 20 (K): C 180.456 180.456 178.782 1.674 RESID 20 (K): CA 56.488 56.488 58.977 -2.489 RESID 20 (K): CB 28.159 28.159 32.351 -4.192 RESID 20 (K): H 8.224 8.224 7.787 0.437 RESID 21 (L): N 118.092 118.092 120.580 -2.488 RESID 21 (L): C 179.989 179.989 178.344 1.645 RESID 21 (L): CA 58.126 58.126 57.997 0.129 RESID 21 (L): CB 39.608 39.608 41.910 -2.302 RESID 21 (L): H 8.586 8.586 7.830 0.756 RESID 22 (S): N 117.304 117.304 112.930 4.374 RESID 22 (S): C 180.152 180.152 176.978 3.174 RESID 22 (S): CA 61.287 61.287 60.857 0.430 RESID 22 (S): H 8.266 8.266 7.610 0.656 RESID 23 (Q): N 122.497 122.497 121.894 0.603 RESID 23 (Q): C 177.297 177.297 177.599 -0.302 RESID 23 (Q): CA 57.942 57.942 58.223 -0.281 RESID 23 (Q): CB 27.811 27.811 28.566 -0.755 RESID 23 (Q): H 7.571 7.571 7.838 -0.267 RESID 24 (K): N 116.038 116.038 116.237 -0.199 RESID 24 (K): C 175.704 175.704 176.809 -1.105 RESID 24 (K): CA 53.495 53.495 56.512 -3.017 RESID 24 (K): CB 31.229 31.229 33.104 -1.875 RESID 24 (K): H 7.134 7.134 7.737 -0.603 RESID 25 (G): N 105.283 105.283 106.770 -1.487 RESID 25 (G): C 174.013 174.013 173.087 0.926 RESID 25 (G): CA 44.779 44.779 44.601 0.178 RESID 25 (G): H 7.483 7.483 7.893 -0.410 RESID 26 (Y): N 119.547 119.547 118.473 1.074 RESID 26 (Y): C 175.122 175.122 173.837 1.285 RESID 26 (Y): CA 55.132 55.132 56.586 -1.454 RESID 26 (Y): CB 40.080 40.080 39.972 0.108 RESID 26 (Y): H 7.788 7.788 7.453 0.335 RESID 27 (S): N 115.088 115.088 115.848 -0.760 RESID 27 (S): C 174.452 174.452 175.045 -0.593 RESID 27 (S): CA 56.306 56.306 55.413 0.893 RESID 27 (S): CB 63.921 63.921 65.258 -1.337 RESID 27 (S): H 8.473 8.473 8.015 0.458 RESID 28 (W): N 127.014 127.014 122.227 4.787 RESID 28 (W): C 177.002 177.002 177.073 -0.071 RESID 28 (W): CA 59.472 59.472 58.618 0.854 RESID 28 (W): CB 29.830 29.830 29.650 0.180 RESID 28 (W): H 8.897 8.897 8.135 0.762 RESID 29 (S): N 112.044 112.044 110.017 2.027 RESID 29 (S): C 175.106 175.106 175.124 -0.018 RESID 29 (S): CA 59.472 59.472 58.322 1.150 RESID 29 (S): CB 62.226 62.226 63.583 -1.357 RESID 29 (S): H 8.129 8.129 8.009 0.120 RESID 30 (Q): N 119.160 119.160 119.181 -0.021 RESID 30 (Q): C 176.218 176.218 176.521 -0.303 RESID 30 (Q): CA 56.412 56.412 56.530 -0.118 RESID 30 (Q): CB 27.578 27.578 30.853 -3.275 RESID 30 (Q): H 7.370 7.370 8.076 -0.706 RESID 31 (F): N 116.277 116.277 121.313 -5.036 RESID 31 (F): C 175.217 175.217 174.895 0.322 RESID 31 (F): CA 56.234 56.234 56.630 -0.396 RESID 31 (F): CB 39.066 39.066 39.251 -0.185 RESID 31 (F): H 7.248 7.248 8.426 -1.178 RESID 32 (S): N 113.683 113.683 115.145 -1.462 RESID 32 (S): C 173.793 173.793 174.443 -0.650 RESID 32 (S): CA 57.124 57.124 60.332 -3.208 RESID 32 (S): CB 63.081 63.081 63.599 -0.518 RESID 32 (S): H 7.242 7.242 8.156 -0.914 RESID 33 (D): N 122.195 122.195 118.220 3.975 RESID 33 (D): C 176.394 176.394 175.254 1.140 RESID 33 (D): CA 53.748 53.748 55.813 -2.065 RESID 33 (D): CB 40.398 40.398 39.483 0.915 RESID 33 (D): H 8.257 8.257 8.860 -0.603 RESID 34 (V): N 118.913 118.913 116.299 2.614 RESID 34 (V): C 176.328 176.328 175.430 0.898 RESID 34 (V): CA 61.891 61.891 61.822 0.069 RESID 34 (V): CB 32.015 32.015 33.662 -1.647 RESID 34 (V): H 7.852 7.852 7.469 0.383 RESID 35 (E): N 124.205 124.205 118.596 5.609 RESID 35 (E): C 176.586 176.586 175.624 0.962 RESID 35 (E): CA 56.057 56.057 57.634 -1.577 RESID 35 (E): CB 28.898 28.898 29.950 -1.052 RESID 35 (E): H 8.401 8.401 7.695 0.706 RESID 36 (E): N 121.670 121.670 116.321 5.349 RESID 36 (E): C 176.218 176.218 176.039 0.179 RESID 36 (E): CA 55.988 55.988 56.748 -0.760 RESID 36 (E): CB 29.442 29.442 30.094 -0.652 RESID 36 (E): H 8.239 8.239 8.824 -0.585 RESID 37 (N): N 119.252 119.252 119.425 -0.173 RESID 37 (N): C 175.003 175.003 173.680 1.323 RESID 37 (N): CA 52.655 52.655 54.056 -1.401 RESID 37 (N): CB 38.212 38.212 39.040 -0.828 RESID 37 (N): H 8.412 8.412 8.489 -0.077 RESID 38 (R): N 121.622 121.622 119.595 2.027 RESID 38 (R): C 176.610 176.610 175.366 1.244 RESID 38 (R): CA 55.364 55.364 55.291 0.073 RESID 38 (R): CB 29.419 29.419 30.911 -1.492 RESID 38 (R): H 8.227 8.227 8.174 0.053 RESID 39 (T): N 115.681 115.681 114.958 0.723 RESID 39 (T): C 174.500 174.500 174.400 0.100 RESID 39 (T): CA 61.606 61.606 63.062 -1.456 RESID 39 (T): CB 69.163 69.163 68.842 0.321 RESID 39 (T): H 8.173 8.173 7.900 0.273 RESID 40 (E): N 122.708 122.708 119.598 3.110 RESID 40 (E): C 175.728 175.728 175.386 0.342 RESID 40 (E): CA 55.772 55.772 56.506 -0.734 RESID 40 (E): CB 29.054 29.054 27.120 1.934 RESID 40 (E): H 8.298 8.298 8.620 -0.322 RESID 41 (A): N 125.922 125.922 122.687 3.235 RESID 41 (A): C 175.557 175.557 176.303 -0.746 RESID 41 (A): CA 49.973 49.973 51.586 -1.613 RESID 41 (A): CB 17.245 17.245 19.234 -1.989 RESID 41 (A): H 8.212 8.212 8.017 0.195 RESID 43 (E): N 120.783 120.783 116.367 4.416 RESID 43 (E): C 177.174 177.174 176.042 1.132 RESID 43 (E): CA 56.341 56.341 56.478 -0.137 RESID 43 (E): CB 29.287 29.287 29.009 0.278 RESID 43 (E): H 8.519 8.519 8.461 0.058 RESID 44 (G): N 110.022 110.022 105.239 4.783 RESID 44 (G): C 174.773 174.773 174.279 0.494 RESID 44 (G): CA 45.028 45.028 45.003 0.025 RESID 44 (G): H 8.429 8.429 8.156 0.273 RESID 45 (T): N 112.790 112.790 113.663 -0.873 RESID 45 (T): C 175.726 175.726 175.581 0.145 RESID 45 (T): CA 61.987 61.987 61.709 0.278 RESID 45 (T): CB 69.304 69.304 69.166 0.138 RESID 45 (T): H 8.125 8.125 7.762 0.363 RESID 46 (E): N 122.752 122.752 120.151 2.601 RESID 46 (E): C 177.419 177.419 175.680 1.739 RESID 46 (E): CA 57.231 57.231 56.838 0.393 RESID 46 (E): CB 28.199 28.199 29.658 -1.459 RESID 46 (E): H 8.765 8.765 8.467 0.298 RESID 47 (S): N 114.895 114.895 110.247 4.648 RESID 47 (S): C 175.826 175.826 175.355 0.471 RESID 47 (S): CA 58.582 58.582 57.707 0.875 RESID 47 (S): CB 62.537 62.537 64.147 -1.610 RESID 47 (S): H 8.355 8.355 7.706 0.649 RESID 48 (E): N 122.429 122.429 122.291 0.138 RESID 48 (E): C 178.099 178.099 177.274 0.825 RESID 48 (E): CA 58.618 58.618 59.294 -0.676 RESID 48 (E): CB 28.475 28.475 29.286 -0.811 RESID 48 (E): H 8.139 8.139 7.665 0.474 RESID 49 (A): N 120.374 120.374 123.214 -2.840 RESID 49 (A): C 180.843 180.843 179.153 1.690 RESID 49 (A): CA 54.483 54.483 54.782 -0.299 RESID 49 (A): CB 17.435 17.435 18.215 -0.780 RESID 49 (A): H 8.079 8.079 8.242 -0.163 RESID 50 (V): N 118.599 118.599 118.789 -0.190 RESID 50 (V): C 176.921 176.921 177.300 -0.379 RESID 50 (V): CA 65.560 65.560 65.782 -0.222 RESID 50 (V): CB 30.297 30.297 30.794 -0.497 RESID 50 (V): H 7.419 7.419 7.758 -0.339 RESID 51 (K): N 117.469 117.469 119.726 -2.257 RESID 51 (K): C 179.061 179.061 178.580 0.481 RESID 51 (K): CA 59.223 59.223 59.505 -0.282 RESID 51 (K): CB 30.996 30.996 31.873 -0.877 RESID 51 (K): H 7.359 7.359 7.827 -0.468 RESID 52 (Q): N 115.930 115.930 117.699 -1.769 RESID 52 (Q): C 177.713 177.713 178.049 -0.336 RESID 52 (Q): CA 58.476 58.476 57.880 0.596 RESID 52 (Q): CB 26.568 26.568 27.528 -0.960 RESID 52 (Q): H 8.025 8.025 7.394 0.631 RESID 53 (A): N 119.782 119.782 122.728 -2.946 RESID 53 (A): C 180.008 180.008 179.363 0.645 RESID 53 (A): CA 54.385 54.385 54.655 -0.270 RESID 53 (A): CB 17.515 17.515 18.483 -0.968 RESID 53 (A): H 7.655 7.655 7.535 0.120 RESID 54 (L): N 120.443 120.443 119.059 1.384 RESID 54 (L): C 179.330 179.330 178.001 1.329 RESID 54 (L): CA 58.013 58.013 56.805 1.208 RESID 54 (L): CB 40.862 40.862 40.724 0.138 RESID 54 (L): H 8.419 8.419 7.899 0.520 RESID 55 (R): N 118.423 118.423 119.284 -0.861 RESID 55 (R): C 178.767 178.767 178.258 0.509 RESID 55 (R): CA 60.397 60.397 59.790 0.607 RESID 55 (R): CB 28.743 28.743 30.027 -1.284 RESID 55 (R): H 8.062 8.062 7.644 0.418 RESID 56 (E): N 115.988 115.988 119.344 -3.356 RESID 56 (E): C 180.090 180.090 178.587 1.503 RESID 56 (E): CA 58.760 58.760 59.342 -0.582 RESID 56 (E): CB 28.354 28.354 29.832 -1.478 RESID 56 (E): H 7.772 7.772 8.133 -0.361 RESID 57 (A): N 122.837 122.837 121.076 1.761 RESID 57 (A): C 181.861 181.861 180.089 1.772 RESID 57 (A): CA 54.634 54.634 54.969 -0.336 RESID 57 (A): CB 18.473 18.473 18.579 -0.107 RESID 57 (A): H 8.774 8.774 8.227 0.547 RESID 58 (G): N 108.409 108.409 106.547 1.862 RESID 58 (G): C 175.331 175.331 175.904 -0.573 RESID 58 (G): CA 46.668 46.668 46.883 -0.215 RESID 58 (G): H 9.073 9.073 8.556 0.517 RESID 59 (D): N 122.074 122.074 122.540 -0.466 RESID 59 (D): C 179.023 179.023 177.907 1.116 RESID 59 (D): CA 57.302 57.302 57.688 -0.386 RESID 59 (D): CB 38.842 38.842 41.132 -2.290 RESID 59 (D): H 8.049 8.049 8.296 -0.247 RESID 60 (E): N 120.131 120.131 120.251 -0.120 RESID 60 (E): C 178.522 178.522 178.904 -0.382 RESID 60 (E): CA 59.009 59.009 59.466 -0.457 RESID 60 (E): CB 28.199 28.199 29.669 -1.470 RESID 60 (E): H 8.136 8.136 8.173 -0.037 RESID 61 (F): N 121.309 121.309 118.984 2.325 RESID 61 (F): C 176.904 176.904 178.151 -1.247 RESID 61 (F): CA 61.322 61.322 62.068 -0.746 RESID 61 (F): CB 38.609 38.609 39.404 -0.795 RESID 61 (F): H 8.523 8.523 8.258 0.265 RESID 62 (E): N 115.971 115.971 120.092 -4.121 RESID 62 (E): C 177.713 177.713 178.349 -0.636 RESID 62 (E): CA 58.191 58.191 59.436 -1.245 RESID 62 (E): CB 28.277 28.277 30.046 -1.769 RESID 62 (E): H 7.969 7.969 8.272 -0.303 RESID 63 (L): N 116.703 116.703 119.074 -2.371 RESID 63 (L): C 178.963 178.963 178.349 0.614 RESID 63 (L): CA 56.412 56.412 56.866 -0.454 RESID 63 (L): CB 41.406 41.406 42.239 -0.833 RESID 63 (L): H 7.347 7.347 8.024 -0.677 RESID 64 (R): N 117.453 117.453 117.850 -0.397 RESID 64 (R): C 177.297 177.297 177.227 0.070 RESID 64 (R): CA 57.337 57.337 58.401 -1.064 RESID 64 (R): CB 29.597 29.597 30.478 -0.881 RESID 64 (R): H 7.995 7.995 8.079 -0.084 RESID 65 (Y): N 118.956 118.956 117.326 1.630 RESID 65 (Y): C 175.278 175.278 177.102 -1.824 RESID 65 (Y): CA 55.701 55.701 58.071 -2.370 RESID 65 (Y): CB 35.986 35.986 39.325 -3.339 RESID 65 (Y): H 7.909 7.909 7.741 0.168 RESID 66 (R): N 119.438 119.438 117.322 2.116 RESID 66 (R): C 178.424 178.424 178.451 -0.027 RESID 66 (R): CA 58.476 58.476 59.478 -1.002 RESID 66 (R): CB 28.821 28.821 28.540 0.281 RESID 66 (R): H 7.244 7.244 8.325 -1.081 RESID 67 (R): N 118.936 118.936 120.197 -1.261 RESID 67 (R): C 177.542 177.542 177.297 0.245 RESID 67 (R): CA 57.444 57.444 59.064 -1.620 RESID 67 (R): CB 28.121 28.121 29.891 -1.770 RESID 67 (R): H 8.417 8.417 8.356 0.061 RESID 68 (A): N 121.797 121.797 121.471 0.326 RESID 68 (A): C 180.337 180.337 179.770 0.567 RESID 68 (A): CA 54.136 54.136 54.827 -0.690 RESID 68 (A): CB 17.467 17.467 18.289 -0.822 RESID 68 (A): H 7.827 7.827 8.276 -0.449 RESID 69 (F): N 115.986 115.986 116.303 -0.317 RESID 69 (F): C 177.468 177.468 177.280 0.188 RESID 69 (F): CA 58.049 58.049 59.291 -1.242 RESID 69 (F): CB 37.599 37.599 38.263 -0.664 RESID 69 (F): H 8.517 8.517 7.796 0.721 RESID 70 (S): N 116.526 116.526 118.063 -1.537 RESID 70 (S): C 177.640 177.640 176.447 1.193 RESID 70 (S): CA 61.073 61.073 62.366 -1.293 RESID 70 (S): CB 61.993 61.993 62.220 -0.227 RESID 70 (S): H 8.152 8.152 7.302 0.850 RESID 71 (D): N 121.181 121.181 121.380 -0.199 RESID 71 (D): C 178.546 178.546 178.196 0.350 RESID 71 (D): CA 56.448 56.448 56.899 -0.451 RESID 71 (D): CB 39.231 39.231 41.168 -1.937 RESID 71 (D): H 8.356 8.356 8.130 0.226 RESID 72 (L): N 120.747 120.747 121.405 -0.658 RESID 72 (L): C 178.963 178.963 178.565 0.398 RESID 72 (L): CA 57.444 57.444 58.279 -0.835 RESID 72 (L): CB 41.017 41.017 42.254 -1.237 RESID 72 (L): H 7.738 7.738 7.494 0.244 RESID 73 (T): N 109.432 109.432 112.610 -3.178 RESID 73 (T): C 177.481 177.481 176.747 0.734 RESID 73 (T): CA 65.128 65.128 66.424 -1.296 RESID 73 (T): CB 67.720 67.720 68.665 -0.945 RESID 73 (T): H 8.296 8.296 8.461 -0.165 RESID 74 (S): N 115.862 115.862 114.079 1.783 RESID 74 (S): C 175.361 175.361 175.420 -0.059 RESID 74 (S): CA 60.112 60.112 60.190 -0.078 RESID 74 (S): CB 62.537 62.537 63.034 -0.497 RESID 74 (S): H 7.629 7.629 7.586 0.043 RESID 75 (Q): N 118.551 118.551 118.712 -0.161 RESID 75 (Q): C 176.316 176.316 177.305 -0.989 RESID 75 (Q): CA 56.804 56.804 56.330 0.474 RESID 75 (Q): CB 28.277 28.277 29.160 -0.883 RESID 75 (Q): H 7.640 7.640 7.485 0.155 RESID 76 (L): N 118.313 118.313 117.940 0.373 RESID 76 (L): C 174.160 174.160 176.187 -2.027 RESID 76 (L): CA 54.740 54.740 56.225 -1.485 RESID 76 (L): CB 42.727 42.727 42.387 0.340 RESID 76 (L): H 7.411 7.411 7.193 0.218 RESID 77 (H): N 120.104 120.104 115.162 4.942 RESID 77 (H): C 174.528 174.528 174.893 -0.365 RESID 77 (H): CA 54.207 54.207 55.957 -1.750 RESID 77 (H): CB 27.966 27.966 27.567 0.399 RESID 77 (H): H 8.117 8.117 7.573 0.544 RESID 78 (I): N 122.298 122.298 121.608 0.690 RESID 78 (I): C 174.240 174.240 176.450 -2.210 RESID 78 (I): CA 61.402 61.402 63.174 -1.772 RESID 78 (I): CB 37.591 37.591 38.228 -0.637 RESID 78 (I): H 8.655 8.655 8.525 0.130 RESID 79 (T): N 116.442 116.442 112.927 3.515 RESID 79 (T): C 174.291 174.291 174.131 0.160 RESID 79 (T): CA 61.632 61.632 63.271 -1.639 RESID 79 (T): CB 68.704 68.704 67.050 1.653 RESID 79 (T): H 8.245 8.245 7.953 0.292 RESID 84 (Y): N 120.888 120.888 120.824 0.064 RESID 84 (Y): C 176.708 176.708 177.344 -0.636 RESID 84 (Y): CA 60.432 60.432 60.678 -0.246 RESID 84 (Y): CB 36.745 36.745 37.390 -0.645 RESID 84 (Y): H 8.733 8.733 8.444 0.289 RESID 85 (Q): N 114.530 114.530 118.701 -4.171 RESID 85 (Q): C 178.473 178.473 178.208 0.265 RESID 85 (Q): CA 59.294 59.294 58.709 0.585 RESID 85 (Q): CB 26.801 26.801 27.932 -1.131 RESID 85 (Q): H 8.413 8.413 7.681 0.732 RESID 86 (S): N 114.032 114.032 115.922 -1.890 RESID 86 (S): C 178.473 178.473 176.315 2.158 RESID 86 (S): CA 62.175 62.175 61.528 0.647 RESID 86 (S): CB 63.252 63.252 62.437 0.815 RESID 86 (S): H 7.258 7.258 7.692 -0.434 RESID 88 (E): N 119.386 119.386 118.943 0.443 RESID 88 (E): C 177.199 177.199 179.208 -2.009 RESID 88 (E): CA 58.582 58.582 60.081 -1.498 RESID 88 (E): CB 28.976 28.976 29.406 -0.430 RESID 88 (E): H 8.534 8.534 8.618 -0.084 RESID 89 (Q): N 114.678 114.678 119.032 -4.354 RESID 89 (Q): C 178.669 178.669 178.672 -0.003 RESID 89 (Q): CA 58.582 58.582 59.287 -0.705 RESID 89 (Q): CB 27.422 27.422 28.960 -1.538 RESID 89 (Q): H 7.500 7.500 7.801 -0.301 RESID 90 (V): N 118.174 118.174 120.369 -2.195 RESID 90 (V): C 178.081 178.081 178.262 -0.181 RESID 90 (V): CA 65.555 65.555 66.258 -0.703 RESID 90 (V): CB 30.607 30.607 31.266 -0.659 RESID 90 (V): H 7.017 7.017 8.383 -1.366 RESID 91 (V): N 119.489 119.489 120.447 -0.958 RESID 91 (V): C 177.914 177.914 177.952 -0.038 RESID 91 (V): CA 65.769 65.769 66.531 -0.762 RESID 91 (V): CB 30.291 30.291 30.849 -0.558 RESID 91 (V): H 7.833 7.833 8.339 -0.506 RESID 92 (N): N 117.180 117.180 117.736 -0.556 RESID 92 (N): C 179.110 179.110 177.014 2.096 RESID 92 (N): CA 54.918 54.918 56.212 -1.294 RESID 92 (N): CB 35.968 35.968 38.744 -2.776 RESID 92 (N): H 8.368 8.368 8.254 0.114 RESID 93 (E): N 118.476 118.476 119.285 -0.809 RESID 93 (E): C 179.355 179.355 179.260 0.095 RESID 93 (E): CA 58.405 58.405 58.911 -0.506 RESID 93 (E): CB 27.733 27.733 29.980 -2.247 RESID 93 (E): H 7.213 7.213 7.901 -0.688 RESID 94 (L): N 120.889 120.889 120.623 0.266 RESID 94 (L): C 178.473 178.473 178.645 -0.172 RESID 94 (L): CA 57.017 57.017 57.062 -0.045 RESID 94 (L): CB 39.930 39.930 42.200 -2.270 RESID 94 (L): H 7.446 7.446 8.230 -0.784 RESID 95 (F): N 112.902 112.902 118.651 -5.749 RESID 95 (F): C 176.586 176.586 176.925 -0.339 RESID 95 (F): CA 57.159 57.159 59.480 -2.321 RESID 95 (F): CB 38.221 38.221 39.174 -0.953 RESID 95 (F): H 6.916 6.916 8.459 -1.543 RESID 96 (R): N 123.729 123.729 118.677 5.052 RESID 96 (R): C 177.272 177.272 176.781 0.491 RESID 96 (R): CA 59.223 59.223 58.149 1.074 RESID 96 (R): CB 28.432 28.432 30.474 -2.042 RESID 96 (R): H 7.126 7.126 7.417 -0.291 RESID 97 (D): N 116.576 116.576 115.446 1.130 RESID 97 (D): C 175.687 175.687 174.324 1.363 RESID 97 (D): CA 53.673 53.673 54.058 -0.385 RESID 97 (D): CB 40.045 40.045 43.175 -3.130 RESID 97 (D): H 8.644 8.644 7.692 0.952 RESID 98 (G): N 108.551 108.551 107.247 1.304 RESID 98 (G): C 172.690 172.690 172.467 0.223 RESID 98 (G): CA 43.250 43.250 45.127 -1.877 RESID 98 (G): H 7.463 7.463 7.519 -0.056 RESID 99 (V): N 120.630 120.630 122.605 -1.975 RESID 99 (V): C 174.503 174.503 175.023 -0.520 RESID 99 (V): CA 62.318 62.318 63.521 -1.203 RESID 99 (V): CB 30.763 30.763 32.701 -1.938 RESID 99 (V): H 8.184 8.184 8.474 -0.290 RESID 100 (N): N 115.485 115.485 118.095 -2.610 RESID 100 (N): C 175.239 175.239 176.705 -1.466 RESID 100 (N): CA 51.361 51.361 54.919 -3.558 RESID 100 (N): CB 38.920 38.920 38.532 0.388 RESID 100 (N): H 6.241 6.241 8.190 -1.949 RESID 101 (W): N 118.266 118.266 119.793 -1.527 RESID 101 (W): C 178.301 178.301 175.495 2.806 RESID 101 (W): CA 60.539 60.539 58.844 1.695 RESID 101 (W): CB 29.830 29.830 28.452 1.378 RESID 101 (W): H 8.409 8.409 8.522 -0.113 RESID 102 (G): N 106.147 106.147 104.966 1.181 RESID 102 (G): C 177.640 177.640 175.021 2.619 RESID 102 (G): CA 46.914 46.914 44.404 2.510 RESID 102 (G): H 8.504 8.504 7.432 1.072 RESID 103 (R): N 121.347 121.347 121.482 -0.135 RESID 103 (R): C 177.738 177.738 177.817 -0.079 RESID 103 (R): CA 57.942 57.942 58.598 -0.656 RESID 103 (R): CB 30.219 30.219 30.052 0.167 RESID 103 (R): H 8.099 8.099 7.981 0.118 RESID 104 (I): N 120.930 120.930 119.821 1.109 RESID 104 (I): C 178.197 178.197 177.898 0.299 RESID 104 (I): CA 66.535 66.535 65.388 1.147 RESID 104 (I): CB 36.045 36.045 38.328 -2.283 RESID 104 (I): H 7.690 7.690 7.860 -0.170 RESID 105 (V): N 120.938 120.938 119.508 1.430 RESID 105 (V): C 177.854 177.854 177.893 -0.039 RESID 105 (V): CA 67.458 67.458 66.197 1.261 RESID 105 (V): CB 30.374 30.374 30.732 -0.358 RESID 105 (V): H 8.245 8.245 7.548 0.697 RESID 106 (A): N 121.165 121.165 121.238 -0.073 RESID 106 (A): C 178.284 178.284 179.424 -1.140 RESID 106 (A): CA 54.598 54.598 54.031 0.567 RESID 106 (A): CB 17.515 17.515 18.534 -1.019 RESID 106 (A): H 7.529 7.529 7.813 -0.284 RESID 107 (F): N 119.242 119.242 120.491 -1.249 RESID 107 (F): C 176.390 176.390 177.321 -0.931 RESID 107 (F): CA 60.173 60.173 60.915 -0.742 RESID 107 (F): CB 37.087 37.087 38.746 -1.659 RESID 107 (F): H 7.974 7.974 7.903 0.071 RESID 108 (F): N 120.009 120.009 119.353 0.656 RESID 108 (F): C 177.640 177.640 176.588 1.052 RESID 108 (F): CA 62.424 62.424 61.567 0.857 RESID 108 (F): CB 35.346 35.346 38.793 -3.447 RESID 108 (F): H 7.946 7.946 8.526 -0.580 RESID 109 (S): N 114.631 114.631 116.017 -1.386 RESID 109 (S): C 177.770 177.770 176.009 1.761 RESID 109 (S): CA 63.349 63.349 61.662 1.687 RESID 109 (S): H 8.424 8.424 7.642 0.782 RESID 110 (F): N 124.230 124.230 123.905 0.325 RESID 110 (F): C 176.708 176.708 177.161 -0.453 RESID 110 (F): CA 59.614 59.614 60.561 -0.947 RESID 110 (F): CB 37.444 37.444 39.035 -1.591 RESID 110 (F): H 9.052 9.052 8.039 1.013 RESID 111 (G): N 105.893 105.893 106.372 -0.479 RESID 111 (G): C 176.795 176.795 175.671 1.124 RESID 111 (G): CA 47.376 47.376 46.563 0.813 RESID 111 (G): H 7.926 7.926 8.717 -0.791 RESID 112 (G): N 107.410 107.410 108.907 -1.497 RESID 112 (G): C 174.650 174.650 175.663 -1.013 RESID 112 (G): CA 47.305 47.305 45.682 1.623 RESID 112 (G): H 8.799 8.799 8.003 0.796 RESID 113 (A): N 124.313 124.313 124.955 -0.642 RESID 113 (A): C 181.300 181.300 178.389 2.911 RESID 113 (A): CA 54.527 54.527 54.548 -0.021 RESID 113 (A): CB 17.483 17.483 18.539 -1.056 RESID 113 (A): H 8.212 8.212 7.807 0.405 RESID 114 (L): N 118.878 118.878 119.874 -0.996 RESID 114 (L): C 180.286 180.286 178.240 2.046 RESID 114 (L): CA 56.982 56.982 57.502 -0.520 RESID 114 (L): CB 41.017 41.017 41.129 -0.112 RESID 114 (L): H 8.161 8.161 7.769 0.392 RESID 115 (C): N 119.002 119.002 117.100 1.902 RESID 115 (C): C 176.087 176.087 176.834 -0.747 RESID 115 (C): CA 63.944 63.944 61.779 2.165 RESID 115 (C): CB 25.635 25.635 25.683 -0.048 RESID 115 (C): H 8.070 8.070 7.897 0.173 RESID 116 (V): N 118.737 118.737 122.181 -3.444 RESID 116 (V): C 177.494 177.494 178.099 -0.605 RESID 116 (V): CA 66.762 66.762 66.741 0.021 RESID 116 (V): CB 30.763 30.763 31.597 -0.834 RESID 116 (V): H 7.995 7.995 7.313 0.682 RESID 117 (E): N 118.886 118.886 118.951 -0.065 RESID 117 (E): C 178.424 178.424 178.954 -0.530 RESID 117 (E): CA 58.760 58.760 59.218 -0.458 RESID 117 (E): CB 28.054 28.054 29.432 -1.378 RESID 117 (E): H 8.059 8.059 7.881 0.178 RESID 118 (S): N 113.417 113.417 115.512 -2.095 RESID 118 (S): C 175.607 175.607 176.374 -0.767 RESID 118 (S): CA 62.638 62.638 61.515 1.123 RESID 118 (S): CB 61.061 61.061 62.916 -1.855 RESID 118 (S): H 7.626 7.626 8.112 -0.486 RESID 119 (V): N 120.612 120.612 121.759 -1.147 RESID 119 (V): C 179.713 179.713 178.260 1.453 RESID 119 (V): CA 66.225 66.225 65.941 0.284 RESID 119 (V): CB 30.079 30.079 30.564 -0.485 RESID 119 (V): H 7.297 7.297 7.632 -0.335 RESID 120 (D): N 122.546 122.546 118.898 3.648 RESID 120 (D): C 178.057 178.057 177.139 0.918 RESID 120 (D): CA 56.989 56.989 56.595 0.394 RESID 120 (D): CB 39.923 39.923 40.486 -0.563 RESID 120 (D): H 8.264 8.264 7.715 0.549 RESID 121 (K): N 115.636 115.636 118.290 -2.654 RESID 121 (K): C 175.159 175.159 175.914 -0.755 RESID 121 (K): CA 55.260 55.260 56.166 -0.906 RESID 121 (K): CB 30.775 30.775 33.123 -2.348 RESID 121 (K): H 7.558 7.558 7.374 0.184 RESID 122 (E): N 113.915 113.915 116.509 -2.594 RESID 122 (E): C 176.109 176.109 175.963 0.146 RESID 122 (E): CA 57.307 57.307 57.952 -0.645 RESID 122 (E): CB 25.332 25.332 28.427 -3.095 RESID 122 (E): H 7.826 7.826 7.897 -0.071 RESID 124 (Q): N 119.233 119.233 120.457 -1.224 RESID 124 (Q): C 177.640 177.640 176.885 0.755 RESID 124 (Q): CA 59.472 59.472 58.687 0.785 RESID 124 (Q): CB 26.490 26.490 26.954 -0.464 RESID 124 (Q): H 8.626 8.626 8.525 0.101 RESID 125 (V): N 117.011 117.011 117.886 -0.875 RESID 125 (V): C 175.826 175.826 176.460 -0.634 RESID 125 (V): CA 63.136 63.136 63.861 -0.725 RESID 125 (V): CB 30.297 30.297 31.337 -1.040 RESID 125 (V): H 7.870 7.870 7.783 0.087 RESID 126 (L): N 117.058 117.058 119.650 -2.592 RESID 126 (L): C 178.096 178.096 177.543 0.553 RESID 126 (L): CA 55.085 55.085 56.920 -1.835 RESID 126 (L): CB 40.273 40.273 43.256 -2.983 RESID 126 (L): H 7.747 7.747 8.003 -0.256 RESID 127 (V): N 119.457 119.457 118.065 1.392 RESID 127 (V): C 177.150 177.150 177.263 -0.113 RESID 127 (V): CA 67.156 67.156 66.115 1.041 RESID 127 (V): CB 29.753 29.753 31.120 -1.367 RESID 127 (V): H 7.306 7.306 7.549 -0.243 RESID 128 (S): N 110.647 110.647 116.103 -5.456 RESID 128 (S): C 177.222 177.222 176.422 0.800 RESID 128 (S): CA 60.752 60.752 61.200 -0.448 RESID 128 (S): CB 61.605 61.605 63.049 -1.444 RESID 128 (S): H 8.237 8.237 7.766 0.471 RESID 129 (R): N 123.100 123.100 122.375 0.725 RESID 129 (R): C 175.802 175.802 178.763 -2.961 RESID 129 (R): CA 58.227 58.227 58.758 -0.531 RESID 129 (R): CB 28.199 28.199 30.026 -1.827 RESID 129 (R): H 6.564 6.564 7.903 -1.339 RESID 130 (I): N 118.182 118.182 117.480 0.702 RESID 130 (I): C 178.156 178.156 177.687 0.469 RESID 130 (I): CA 64.346 64.346 65.097 -0.751 RESID 130 (I): CB 36.682 36.682 37.324 -0.642 RESID 130 (I): H 7.955 7.955 8.017 -0.062 RESID 131 (A): N 119.029 119.029 122.452 -3.423 RESID 131 (A): C 179.593 179.593 179.404 0.189 RESID 131 (A): CA 54.598 54.598 55.123 -0.525 RESID 131 (A): CB 17.388 17.388 18.196 -0.808 RESID 131 (A): H 7.582 7.582 8.122 -0.540 RESID 132 (A): N 120.336 120.336 122.154 -1.818 RESID 132 (A): C 181.095 181.095 178.980 2.115 RESID 132 (A): CA 54.598 54.598 54.857 -0.259 RESID 132 (A): CB 16.701 16.701 18.857 -2.156 RESID 132 (A): H 7.224 7.224 8.019 -0.795 RESID 133 (W): N 121.194 121.194 120.314 0.880 RESID 133 (W): C 179.698 179.698 177.324 2.374 RESID 133 (W): CA 57.302 57.302 60.153 -2.851 RESID 133 (W): CB 27.655 27.655 29.888 -2.233 RESID 133 (W): H 8.925 8.925 8.798 0.127 RESID 134 (M): N 116.987 116.987 117.162 -0.175 RESID 134 (M): C 178.277 178.277 178.506 -0.229 RESID 134 (M): CA 59.578 59.578 58.914 0.664 RESID 134 (M): CB 33.559 33.559 32.265 1.294 RESID 134 (M): H 8.863 8.863 8.310 0.553 RESID 135 (A): N 120.523 120.523 121.428 -0.905 RESID 135 (A): C 179.298 179.298 179.557 -0.259 RESID 135 (A): CA 55.433 55.433 55.148 0.285 RESID 135 (A): CB 16.637 16.637 18.195 -1.558 RESID 135 (A): H 8.152 8.152 8.379 -0.227 RESID 136 (T): N 116.715 116.715 117.140 -0.425 RESID 136 (T): C 175.106 175.106 176.137 -1.031 RESID 136 (T): CA 66.729 66.729 67.727 -0.998 RESID 136 (T): CB 68.441 68.441 69.078 -0.637 RESID 136 (T): H 8.532 8.532 7.975 0.557 RESID 137 (Y): N 123.204 123.204 121.946 1.258 RESID 137 (Y): C 179.592 179.592 177.374 2.218 RESID 137 (Y): CA 63.065 63.065 61.418 1.647 RESID 137 (Y): CB 37.988 37.988 38.080 -0.092 RESID 137 (Y): H 8.809 8.809 7.530 1.279 RESID 138 (L): N 119.247 119.247 121.207 -1.960 RESID 138 (L): C 178.385 178.385 177.639 0.746 RESID 138 (L): CA 58.938 58.938 58.549 0.389 RESID 138 (L): CB 41.708 41.708 42.336 -0.628 RESID 138 (L): H 8.742 8.742 8.508 0.234 RESID 139 (N): N 117.122 117.122 115.869 1.253 RESID 139 (N): C 176.417 176.417 177.525 -1.108 RESID 139 (N): CA 56.448 56.448 55.670 0.778 RESID 139 (N): CB 38.652 38.652 37.944 0.708 RESID 139 (N): H 8.307 8.307 7.993 0.314 RESID 140 (D): N 115.394 115.394 119.450 -4.056 RESID 140 (D): C 177.919 177.919 177.409 0.510 RESID 140 (D): CA 55.953 55.953 57.023 -1.069 RESID 140 (D): CB 39.386 39.386 41.076 -1.690 RESID 140 (D): H 8.439 8.439 7.798 0.641 RESID 141 (H): N 111.695 111.695 113.924 -2.229 RESID 141 (H): C 175.949 175.949 175.815 0.134 RESID 141 (H): CA 56.057 56.057 56.578 -0.521 RESID 141 (H): CB 29.908 29.908 31.966 -2.058 RESID 141 (H): H 8.043 8.043 7.453 0.590 RESID 142 (L): N 117.054 117.054 122.253 -5.199 RESID 142 (L): C 176.530 176.530 178.045 -1.515 RESID 142 (L): CA 55.309 55.309 57.662 -2.353 RESID 142 (L): CB 42.338 42.338 41.476 0.862 RESID 142 (L): H 7.198 7.198 8.211 -1.013 RESID 143 (E): N 121.335 121.335 120.258 1.077 RESID 143 (E): C 173.964 173.964 175.544 -1.580 RESID 143 (E): CA 60.254 60.254 61.306 -1.052 RESID 143 (E): CB 26.257 26.257 28.280 -2.023 RESID 143 (E): H 8.565 8.565 7.846 0.719 RESID 145 (W): N 117.973 117.973 119.940 -1.967 RESID 145 (W): C 179.526 179.526 177.726 1.800 RESID 145 (W): CA 61.606 61.606 60.564 1.042 RESID 145 (W): CB 27.888 27.888 29.557 -1.669 RESID 145 (W): H 7.078 7.078 8.199 -1.121 RESID 146 (I): N 122.101 122.101 112.056 10.045 RESID 146 (I): C 179.110 179.110 177.470 1.640 RESID 146 (I): CA 65.334 65.334 62.076 3.258 RESID 146 (I): CB 36.822 36.822 38.305 -1.483 RESID 146 (I): H 8.389 8.389 7.578 0.811 RESID 147 (Q): N 116.344 116.344 120.767 -4.423 RESID 147 (Q): C 179.526 179.526 177.990 1.536 RESID 147 (Q): CA 58.013 58.013 59.160 -1.147 RESID 147 (Q): CB 26.723 26.723 28.194 -1.471 RESID 147 (Q): H 8.376 8.376 8.166 0.210 RESID 148 (E): N 118.913 118.913 120.538 -1.625 RESID 148 (E): C 176.880 176.880 177.175 -0.295 RESID 148 (E): CA 57.373 57.373 60.137 -2.764 RESID 148 (E): CB 28.432 28.432 29.486 -1.054 RESID 148 (E): H 7.504 7.504 8.190 -0.686 RESID 149 (N): N 116.616 116.616 112.632 3.984 RESID 149 (N): C 173.964 173.964 176.663 -2.699 RESID 149 (N): CA 53.246 53.246 53.258 -0.012 RESID 149 (N): CB 37.133 37.133 39.386 -2.253 RESID 149 (N): H 7.070 7.070 8.179 -1.109 RESID 150 (G): N 104.750 104.750 107.180 -2.430 RESID 150 (G): C 176.022 176.022 174.522 1.500 RESID 150 (G): CA 45.242 45.242 45.399 -0.157 RESID 150 (G): H 7.313 7.313 8.200 -0.886 RESID 151 (G): N 108.385 108.385 109.426 -1.041 RESID 151 (G): C 173.449 173.449 175.056 -1.607 RESID 151 (G): CA 44.032 44.032 45.403 -1.371 RESID 151 (G): H 8.452 8.452 7.510 0.942 RESID 152 (W): N 118.092 118.092 122.286 -4.194 RESID 152 (W): C 178.571 178.571 177.960 0.611 RESID 152 (W): CA 60.077 60.077 61.703 -1.626 RESID 152 (W): CB 28.588 28.588 29.576 -0.988 RESID 152 (W): H 8.644 8.644 9.080 -0.436 RESID 153 (D): N 117.758 117.758 117.966 -0.208 RESID 153 (D): C 179.796 179.796 178.702 1.094 RESID 153 (D): CA 57.302 57.302 57.970 -0.668 RESID 153 (D): CB 39.231 39.231 40.712 -1.481 RESID 153 (D): H 8.827 8.827 8.688 0.139 RESID 154 (T): N 116.817 116.817 117.385 -0.568 RESID 154 (T): C 175.352 175.352 176.783 -1.431 RESID 154 (T): CA 65.910 65.910 66.605 -0.695 RESID 154 (T): CB 67.712 67.712 68.855 -1.143 RESID 154 (T): H 7.494 7.494 7.634 -0.140 RESID 155 (F): N 122.196 122.196 121.576 0.620 RESID 155 (F): C 176.831 176.831 177.481 -0.650 RESID 155 (F): CA 61.286 61.286 61.188 0.098 RESID 155 (F): CB 36.667 36.667 38.231 -1.564 RESID 155 (F): H 6.477 6.477 8.673 -2.196 RESID 156 (V): N 117.387 117.387 119.053 -1.666 RESID 156 (V): C 178.497 178.497 178.242 0.255 RESID 156 (V): CA 66.231 66.231 66.796 -0.565 RESID 156 (V): CB 30.685 30.685 31.106 -0.421 RESID 156 (V): H 7.788 7.788 8.102 -0.314 RESID 157 (E): N 119.876 119.876 119.864 0.012 RESID 157 (E): C 178.399 178.399 178.201 0.198 RESID 157 (E): CA 58.760 58.760 59.343 -0.583 RESID 157 (E): CB 28.277 28.277 29.673 -1.396 RESID 157 (E): H 7.409 7.409 7.996 -0.587 RESID 158 (L): N 117.194 117.194 119.462 -2.268 RESID 158 (L): C 178.595 178.595 179.430 -0.835 RESID 158 (L): CA 56.377 56.377 57.643 -1.266 RESID 158 (L): CB 42.571 42.571 42.375 0.196 RESID 158 (L): H 7.584 7.584 7.814 -0.230 RESID 159 (Y): N 115.549 115.549 120.735 -5.186 RESID 159 (Y): C 177.032 177.032 177.134 -0.102 RESID 159 (Y): CA 59.116 59.116 59.417 -0.301 RESID 159 (Y): CB 37.599 37.599 38.670 -1.071 RESID 159 (Y): H 8.099 8.099 8.476 -0.377 RESID 160 (G): N 108.334 108.334 105.502 2.832 RESID 160 (G): C 173.973 173.973 173.752 0.221 RESID 160 (G): CA 45.064 45.064 44.459 0.605 RESID 160 (G): H 8.020 8.020 7.819 0.201 RESID 161 (N): N 118.189 118.189 117.901 0.288 RESID 161 (N): C 175.513 175.513 173.374 2.139 RESID 161 (N): CA 53.104 53.104 54.815 -1.711 RESID 161 (N): CB 38.203 38.203 38.693 -0.490 RESID 161 (N): H 8.327 8.327 7.675 0.652 RESID 162 (N): N 119.022 119.022 117.980 1.042 RESID 162 (N): C 175.690 175.690 173.348 2.342 RESID 162 (N): CA 53.424 53.424 53.332 0.092 RESID 162 (N): CB 38.203 38.203 40.929 -2.726 RESID 162 (N): H 8.363 8.363 8.498 -0.135 RESID 163 (A): N 123.275 123.275 124.116 -0.841 RESID 163 (A): C 178.598 178.598 177.556 1.042 RESID 163 (A): CA 53.238 53.238 53.304 -0.067 RESID 163 (A): CB 17.611 17.611 19.862 -2.251 RESID 163 (A): H 8.103 8.103 8.517 -0.414 RESID 164 (A): N 121.521 121.521 120.648 0.873 RESID 164 (A): C 178.642 178.642 179.684 -1.042 RESID 164 (A): CA 52.584 52.584 53.386 -0.802 RESID 164 (A): CB 17.819 17.819 18.994 -1.175 RESID 164 (A): H 8.053 8.053 7.741 0.312 RESID 165 (A): N 122.101 122.101 121.767 0.334 RESID 165 (A): C 179.124 179.124 178.390 0.734 RESID 165 (A): CA 53.139 53.139 54.706 -1.567 RESID 165 (A): CB 17.978 17.978 18.668 -0.690 RESID 165 (A): H 7.949 7.949 8.131 -0.182 RESID 166 (E): N 118.381 118.381 116.963 1.418 RESID 166 (E): C 177.664 177.664 176.563 1.101 RESID 166 (E): CA 57.088 57.088 56.380 0.708 RESID 166 (E): CB 28.354 28.354 28.793 -0.439 RESID 166 (E): H 8.202 8.202 8.127 0.075 RESID 167 (S): N 115.193 115.193 115.953 -0.760 RESID 167 (S): C 175.312 175.312 174.761 0.551 RESID 167 (S): CA 58.831 58.831 60.333 -1.502 RESID 167 (S): CB 62.537 62.537 63.414 -0.878 RESID 167 (S): H 8.029 8.029 7.472 0.557 RESID 168 (R): N 121.696 121.696 119.753 1.943 RESID 168 (R): C 176.880 176.880 175.223 1.657 RESID 168 (R): CA 56.163 56.163 56.606 -0.443 RESID 168 (R): CB 29.209 29.209 28.479 0.730 RESID 168 (R): H 7.967 7.967 7.920 0.047 RESID 169 (K): N 120.917 120.917 122.100 -1.183 RESID 169 (K): C 177.640 177.640 176.544 1.096 RESID 169 (K): CA 56.697 56.697 56.152 0.545 RESID 169 (K): CB 31.462 31.462 30.307 1.155 RESID 169 (K): H 8.011 8.011 8.356 -0.345 RESID 170 (G): N 109.155 109.155 110.636 -1.481 RESID 170 (G): C 174.479 174.479 172.879 1.600 RESID 170 (G): CA 45.064 45.064 45.139 -0.075 RESID 170 (G): H 8.329 8.329 7.927 0.402 RESID 171 (Q): N 119.292 119.292 118.384 0.908 RESID 171 (Q): C 176.463 176.463 174.595 1.868 RESID 171 (Q): CA 55.666 55.666 55.150 0.516 RESID 171 (Q): CB 28.199 28.199 29.938 -1.739 RESID 171 (Q): H 8.035 8.035 8.170 -0.135 RESID 172 (E): N 121.703 121.703 119.316 2.387 RESID 172 (E): C 176.414 176.414 174.982 1.432 RESID 172 (E): CA 56.341 56.341 55.070 1.271 RESID 172 (E): CB 28.821 28.821 32.806 -3.985 RESID 172 (E): H 8.405 8.405 8.693 -0.288 RESID 173 (R): N 121.852 121.852 119.535 2.317 RESID 173 (R): C 176.365 176.365 174.497 1.868 RESID 173 (R): CA 56.199 56.199 55.107 1.092 RESID 173 (R): CB 29.131 29.131 32.436 -3.305 RESID 173 (R): H 8.335 8.335 8.541 -0.206 RESID 174 (L): N 122.640 122.640 120.172 2.468 RESID 174 (L): C 176.523 176.523 175.686 0.837 RESID 174 (L): CA 54.768 54.768 54.555 0.213 RESID 174 (L): CB 40.784 40.784 43.962 -3.178 RESID 174 (L): H 8.082 8.082 8.205 -0.123 RESID 175 (E): N 125.909 125.909 121.008 4.901 RESID 175 (E): C 181.029 181.029 174.931 6.098 RESID 175 (E): CA 57.398 57.398 56.492 0.906 RESID 175 (E): CB 30.050 30.050 30.045 0.005 RESID 175 (E): H 7.785 7.785 8.541 -0.756 N HA C CA CB H RESID 5 (M): 4.166 ----- 0.279 0.090 -0.090 0.283 RESID 6 (S): -0.304 ----- 0.055 -1.660 -0.594 -0.040 RESID 7 (Q): 1.830 ----- -0.565 -2.028 0.203 0.298 RESID 8 (S): -0.112 ----- 0.185 -1.995 -0.938 0.467 RESID 9 (N): 2.031 ----- 0.105 -0.484 -0.610 0.689 RESID 10 (R): -1.214 ----- -0.791 -0.141 -2.183 0.231 RESID 11 (E): -3.071 ----- 1.260 -0.417 -1.550 -0.545 RESID 12 (L): -1.619 ----- -0.866 -0.243 -0.636 -0.445 RESID 13 (V): -1.898 ----- -0.375 1.621 -0.319 -0.147 RESID 14 (V): -3.729 ----- 1.001 0.438 -1.294 0.413 RESID 15 (D): -0.342 ----- -0.254 1.291 1.650 -0.773 RESID 16 (F): -1.088 ----- 0.979 2.213 0.137 0.143 RESID 17 (L): -1.592 ----- 1.367 -0.835 -1.323 0.913 RESID 18 (S): -1.932 ----- 0.952 0.578 -0.467 0.542 RESID 19 (Y): 1.470 ----- 0.632 -1.858 -1.801 -0.775 RESID 20 (K): -0.955 ----- 1.674 -2.489 -4.192 0.437 RESID 21 (L): -2.488 ----- 1.645 0.129 -2.302 0.756 RESID 22 (S): 4.374 ----- 3.174 0.430 ----- 0.656 RESID 23 (Q): 0.603 ----- -0.302 -0.281 -0.755 -0.267 RESID 24 (K): -0.199 ----- -1.105 -3.017 -1.875 -0.603 RESID 25 (G): -1.487 ----- 0.926 0.178 ----- -0.410 RESID 26 (Y): 1.074 ----- 1.285 -1.454 0.108 0.335 RESID 27 (S): -0.760 ----- -0.593 0.893 -1.337 0.458 RESID 28 (W): 4.787 ----- -0.071 0.854 0.180 0.762 RESID 29 (S): 2.027 ----- -0.018 1.150 -1.357 0.120 RESID 30 (Q): -0.021 ----- -0.303 -0.118 -3.275 -0.706 RESID 31 (F): -5.036 ----- 0.322 -0.396 -0.185 -1.178 RESID 32 (S): -1.462 ----- -0.650 -3.208 -0.518 -0.914 RESID 33 (D): 3.975 ----- 1.140 -2.065 0.915 -0.603 RESID 34 (V): 2.614 ----- 0.898 0.069 -1.647 0.383 RESID 35 (E): 5.609 ----- 0.962 -1.577 -1.052 0.706 RESID 36 (E): 5.349 ----- 0.179 -0.760 -0.652 -0.585 RESID 37 (N): -0.173 ----- 1.323 -1.401 -0.828 -0.077 RESID 38 (R): 2.027 ----- 1.244 0.073 -1.492 0.053 RESID 39 (T): 0.723 ----- 0.100 -1.456 0.321 0.273 RESID 40 (E): 3.110 ----- 0.342 -0.734 1.934 -0.322 RESID 41 (A): 3.235 ----- -0.746 -1.613 -1.989 0.195 RESID 43 (E): 4.416 ----- 1.132 -0.137 0.278 0.058 RESID 44 (G): 4.783 ----- 0.494 0.025 ----- 0.273 RESID 45 (T): -0.873 ----- 0.145 0.278 0.138 0.363 RESID 46 (E): 2.601 ----- 1.739 0.393 -1.459 0.298 RESID 47 (S): 4.648 ----- 0.471 0.875 -1.610 0.649 RESID 48 (E): 0.138 ----- 0.825 -0.676 -0.811 0.474 RESID 49 (A): -2.840 ----- 1.690 -0.299 -0.780 -0.163 RESID 50 (V): -0.190 ----- -0.379 -0.222 -0.497 -0.339 RESID 51 (K): -2.257 ----- 0.481 -0.282 -0.877 -0.468 RESID 52 (Q): -1.769 ----- -0.336 0.596 -0.960 0.631 RESID 53 (A): -2.946 ----- 0.645 -0.270 -0.968 0.120 RESID 54 (L): 1.384 ----- 1.329 1.208 0.138 0.520 RESID 55 (R): -0.861 ----- 0.509 0.607 -1.284 0.418 RESID 56 (E): -3.356 ----- 1.503 -0.582 -1.478 -0.361 RESID 57 (A): 1.761 ----- 1.772 -0.336 -0.107 0.547 RESID 58 (G): 1.862 ----- -0.573 -0.215 ----- 0.517 RESID 59 (D): -0.466 ----- 1.116 -0.386 -2.290 -0.247 RESID 60 (E): -0.120 ----- -0.382 -0.457 -1.470 -0.037 RESID 61 (F): 2.325 ----- -1.247 -0.746 -0.795 0.265 RESID 62 (E): -4.121 ----- -0.636 -1.245 -1.769 -0.303 RESID 63 (L): -2.371 ----- 0.614 -0.454 -0.833 -0.677 RESID 64 (R): -0.397 ----- 0.070 -1.064 -0.881 -0.084 RESID 65 (Y): 1.630 ----- -1.824 -2.370 -3.339 0.168 RESID 66 (R): 2.116 ----- -0.027 -1.002 0.281 -1.081 RESID 67 (R): -1.261 ----- 0.245 -1.620 -1.770 0.061 RESID 68 (A): 0.326 ----- 0.567 -0.690 -0.822 -0.449 RESID 69 (F): -0.317 ----- 0.188 -1.242 -0.664 0.721 RESID 70 (S): -1.537 ----- 1.193 -1.293 -0.227 0.850 RESID 71 (D): -0.199 ----- 0.350 -0.451 -1.937 0.226 RESID 72 (L): -0.658 ----- 0.398 -0.835 -1.237 0.244 RESID 73 (T): -3.178 ----- 0.734 -1.296 -0.945 -0.165 RESID 74 (S): 1.783 ----- -0.059 -0.078 -0.497 0.043 RESID 75 (Q): -0.161 ----- -0.989 0.474 -0.883 0.155 RESID 76 (L): 0.373 ----- -2.027 -1.485 0.340 0.218 RESID 77 (H): 4.942 ----- -0.365 -1.750 0.399 0.544 RESID 78 (I): 0.690 ----- -2.210 -1.772 -0.637 0.130 RESID 79 (T): 3.515 ----- 0.160 -1.639 1.653 0.292 RESID 84 (Y): 0.064 ----- -0.636 -0.246 -0.645 0.289 RESID 85 (Q): -4.171 ----- 0.265 0.585 -1.131 0.732 RESID 86 (S): -1.890 ----- 2.158 0.647 0.815 -0.434 RESID 88 (E): 0.443 ----- -2.009 -1.498 -0.430 -0.084 RESID 89 (Q): -4.354 ----- -0.003 -0.705 -1.538 -0.301 RESID 90 (V): -2.195 ----- -0.181 -0.703 -0.659 -1.366 RESID 91 (V): -0.958 ----- -0.038 -0.762 -0.558 -0.506 RESID 92 (N): -0.556 ----- 2.096 -1.294 -2.776 0.114 RESID 93 (E): -0.809 ----- 0.095 -0.506 -2.247 -0.688 RESID 94 (L): 0.266 ----- -0.172 -0.045 -2.270 -0.784 RESID 95 (F): -5.749 ----- -0.339 -2.321 -0.953 -1.543 RESID 96 (R): 5.052 ----- 0.491 1.074 -2.042 -0.291 RESID 97 (D): 1.130 ----- 1.363 -0.385 -3.130 0.952 RESID 98 (G): 1.304 ----- 0.223 -1.877 ----- -0.056 RESID 99 (V): -1.975 ----- -0.520 -1.203 -1.938 -0.290 RESID 100 (N): -2.610 ----- -1.466 -3.558 0.388 -1.949 RESID 101 (W): -1.527 ----- 2.806 1.695 1.378 -0.113 RESID 102 (G): 1.181 ----- 2.619 2.510 ----- 1.072 RESID 103 (R): -0.135 ----- -0.079 -0.656 0.167 0.118 RESID 104 (I): 1.109 ----- 0.299 1.147 -2.283 -0.170 RESID 105 (V): 1.430 ----- -0.039 1.261 -0.358 0.697 RESID 106 (A): -0.073 ----- -1.140 0.567 -1.019 -0.284 RESID 107 (F): -1.249 ----- -0.931 -0.742 -1.659 0.071 RESID 108 (F): 0.656 ----- 1.052 0.857 -3.447 -0.580 RESID 109 (S): -1.386 ----- 1.761 1.687 ----- 0.782 RESID 110 (F): 0.325 ----- -0.453 -0.947 -1.591 1.013 RESID 111 (G): -0.479 ----- 1.124 0.813 ----- -0.791 RESID 112 (G): -1.497 ----- -1.013 1.623 ----- 0.796 RESID 113 (A): -0.642 ----- 2.911 -0.021 -1.056 0.405 RESID 114 (L): -0.996 ----- 2.046 -0.520 -0.112 0.392 RESID 115 (C): 1.902 ----- -0.747 2.165 -0.048 0.173 RESID 116 (V): -3.444 ----- -0.605 0.021 -0.834 0.682 RESID 117 (E): -0.065 ----- -0.530 -0.458 -1.378 0.178 RESID 118 (S): -2.095 ----- -0.767 1.123 -1.855 -0.486 RESID 119 (V): -1.147 ----- 1.453 0.284 -0.485 -0.335 RESID 120 (D): 3.648 ----- 0.918 0.394 -0.563 0.549 RESID 121 (K): -2.654 ----- -0.755 -0.906 -2.348 0.184 RESID 122 (E): -2.594 ----- 0.146 -0.645 -3.095 -0.071 RESID 124 (Q): -1.224 ----- 0.755 0.785 -0.464 0.101 RESID 125 (V): -0.875 ----- -0.634 -0.725 -1.040 0.087 RESID 126 (L): -2.592 ----- 0.553 -1.835 -2.983 -0.256 RESID 127 (V): 1.392 ----- -0.113 1.041 -1.367 -0.243 RESID 128 (S): -5.456 ----- 0.800 -0.448 -1.444 0.471 RESID 129 (R): 0.725 ----- -2.961 -0.531 -1.827 -1.339 RESID 130 (I): 0.702 ----- 0.469 -0.751 -0.642 -0.062 RESID 131 (A): -3.423 ----- 0.189 -0.525 -0.808 -0.540 RESID 132 (A): -1.818 ----- 2.115 -0.259 -2.156 -0.795 RESID 133 (W): 0.880 ----- 2.374 -2.851 -2.233 0.127 RESID 134 (M): -0.175 ----- -0.229 0.664 1.294 0.553 RESID 135 (A): -0.905 ----- -0.259 0.285 -1.558 -0.227 RESID 136 (T): -0.425 ----- -1.031 -0.998 -0.637 0.557 RESID 137 (Y): 1.258 ----- 2.218 1.647 -0.092 1.279 RESID 138 (L): -1.960 ----- 0.746 0.389 -0.628 0.234 RESID 139 (N): 1.253 ----- -1.108 0.778 0.708 0.314 RESID 140 (D): -4.056 ----- 0.510 -1.069 -1.690 0.641 RESID 141 (H): -2.229 ----- 0.134 -0.521 -2.058 0.590 RESID 142 (L): -5.199 ----- -1.515 -2.353 0.862 -1.013 RESID 143 (E): 1.077 ----- -1.580 -1.052 -2.023 0.719 RESID 145 (W): -1.967 ----- 1.800 1.042 -1.669 -1.121 RESID 146 (I): 10.045 ----- 1.640 3.258 -1.483 0.811 RESID 147 (Q): -4.423 ----- 1.536 -1.147 -1.471 0.210 RESID 148 (E): -1.625 ----- -0.295 -2.764 -1.054 -0.686 RESID 149 (N): 3.984 ----- -2.699 -0.012 -2.253 -1.109 RESID 150 (G): -2.430 ----- 1.500 -0.157 ----- -0.886 RESID 151 (G): -1.041 ----- -1.607 -1.371 ----- 0.942 RESID 152 (W): -4.194 ----- 0.611 -1.626 -0.988 -0.436 RESID 153 (D): -0.208 ----- 1.094 -0.668 -1.481 0.139 RESID 154 (T): -0.568 ----- -1.431 -0.695 -1.143 -0.140 RESID 155 (F): 0.620 ----- -0.650 0.098 -1.564 -2.196 RESID 156 (V): -1.666 ----- 0.255 -0.565 -0.421 -0.314 RESID 157 (E): 0.012 ----- 0.198 -0.583 -1.396 -0.587 RESID 158 (L): -2.268 ----- -0.835 -1.266 0.196 -0.230 RESID 159 (Y): -5.186 ----- -0.102 -0.301 -1.071 -0.377 RESID 160 (G): 2.832 ----- 0.221 0.605 ----- 0.201 RESID 161 (N): 0.288 ----- 2.139 -1.711 -0.490 0.652 RESID 162 (N): 1.042 ----- 2.342 0.092 -2.726 -0.135 RESID 163 (A): -0.841 ----- 1.042 -0.067 -2.251 -0.414 RESID 164 (A): 0.873 ----- -1.042 -0.802 -1.175 0.312 RESID 165 (A): 0.334 ----- 0.734 -1.567 -0.690 -0.182 RESID 166 (E): 1.418 ----- 1.101 0.708 -0.439 0.075 RESID 167 (S): -0.760 ----- 0.551 -1.502 -0.878 0.557 RESID 168 (R): 1.943 ----- 1.657 -0.443 0.730 0.047 RESID 169 (K): -1.183 ----- 1.096 0.545 1.155 -0.345 RESID 170 (G): -1.481 ----- 1.600 -0.075 ----- 0.402 RESID 171 (Q): 0.908 ----- 1.868 0.516 -1.739 -0.135 RESID 172 (E): 2.387 ----- 1.432 1.271 -3.985 -0.288 RESID 173 (R): 2.317 ----- 1.868 1.092 -3.305 -0.206 RESID 174 (L): 2.468 ----- 0.837 0.213 -3.178 -0.123 RESID 175 (E): 4.901 ----- 6.098 0.906 0.005 -0.756 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 164 Average Difference: 0.094 +/- 2.513 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: 1.259 ppm Count: 164 Average Difference: -0.366 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 164 Average Difference: 0.359 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.513 ppm Count: 151 Average Difference: 1.022 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 164 Average Difference: 0.013 +/- 0.590 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.516 0.270 RESID 4 (A): C 178.272 178.272 179.448 -1.176 RESID 4 (A): CA 52.566 52.566 54.956 -2.390 RESID 4 (A): CB 18.234 18.234 18.618 -0.384 RESID 4 (A): H 8.414 8.414 8.570 -0.156 RESID 5 (M): N 119.681 119.681 117.953 1.728 RESID 5 (M): C 176.929 176.929 177.990 -1.061 RESID 5 (M): CA 55.594 55.594 57.787 -2.193 RESID 5 (M): CB 31.540 31.540 32.121 -0.581 RESID 5 (M): H 8.336 8.336 8.423 -0.087 RESID 6 (S): N 116.162 116.162 115.778 0.384 RESID 6 (S): C 175.924 175.924 176.545 -0.621 RESID 6 (S): CA 59.009 59.009 61.533 -2.524 RESID 6 (S): CB 62.537 62.537 62.480 0.057 RESID 6 (S): H 8.272 8.272 8.392 -0.120 RESID 7 (Q): N 122.263 122.263 121.765 0.498 RESID 7 (Q): C 177.027 177.027 178.158 -1.131 RESID 7 (Q): CA 56.270 56.270 58.908 -2.638 RESID 7 (Q): CB 27.739 27.739 28.371 -0.632 RESID 7 (Q): H 8.314 8.314 7.865 0.449 RESID 8 (S): N 116.625 116.625 114.478 2.147 RESID 8 (S): C 176.457 176.457 176.590 -0.133 RESID 8 (S): CA 59.650 59.650 61.706 -2.055 RESID 8 (S): CB 62.226 62.226 63.076 -0.850 RESID 8 (S): H 8.333 8.333 8.297 0.036 RESID 9 (N): N 121.307 121.307 119.824 1.483 RESID 9 (N): C 177.419 177.419 177.395 0.024 RESID 9 (N): CA 55.487 55.487 56.441 -0.953 RESID 9 (N): CB 37.133 37.133 38.801 -1.669 RESID 9 (N): H 8.611 8.611 7.916 0.695 RESID 10 (R): N 119.830 119.830 121.027 -1.197 RESID 10 (R): C 177.615 177.615 178.526 -0.911 RESID 10 (R): CA 59.258 59.258 59.543 -0.285 RESID 10 (R): CB 28.199 28.199 30.426 -2.227 RESID 10 (R): H 7.996 7.996 8.628 -0.632 RESID 11 (E): N 117.270 117.270 119.719 -2.449 RESID 11 (E): C 179.649 179.649 178.456 1.193 RESID 11 (E): CA 59.009 59.009 59.341 -0.332 RESID 11 (E): CB 28.121 28.121 29.696 -1.575 RESID 11 (E): H 7.885 7.885 8.454 -0.569 RESID 12 (L): N 119.900 119.900 121.882 -1.982 RESID 12 (L): C 178.473 178.473 178.041 0.432 RESID 12 (L): CA 57.693 57.693 58.417 -0.724 RESID 12 (L): CB 40.629 40.629 41.734 -1.105 RESID 12 (L): H 7.691 7.691 8.068 -0.377 RESID 13 (V): N 117.320 117.320 118.177 -0.857 RESID 13 (V): C 177.272 177.272 177.567 -0.295 RESID 13 (V): CA 67.156 67.156 66.019 1.137 RESID 13 (V): CB 31.229 31.229 31.980 -0.751 RESID 13 (V): H 7.629 7.629 7.631 -0.002 RESID 14 (V): N 116.659 116.659 120.045 -3.386 RESID 14 (V): C 178.718 178.718 177.679 1.039 RESID 14 (V): CA 66.516 66.516 66.603 -0.087 RESID 14 (V): CB 30.374 30.374 31.602 -1.228 RESID 14 (V): H 8.210 8.210 7.712 0.498 RESID 15 (D): N 120.374 120.374 121.314 -0.940 RESID 15 (D): C 177.557 177.557 178.166 -0.609 RESID 15 (D): CA 58.476 58.476 57.866 0.610 RESID 15 (D): CB 42.553 42.553 41.234 1.319 RESID 15 (D): H 7.967 7.967 8.616 -0.649 RESID 16 (F): N 119.864 119.864 121.527 -1.663 RESID 16 (F): C 178.252 178.252 177.561 0.691 RESID 16 (F): CA 62.780 62.780 60.569 2.212 RESID 16 (F): CB 39.060 39.060 39.016 0.044 RESID 16 (F): H 8.228 8.228 8.030 0.198 RESID 17 (L): N 116.312 116.312 118.816 -2.504 RESID 17 (L): C 179.649 179.649 178.968 0.681 RESID 17 (L): CA 57.764 57.764 57.986 -0.222 RESID 17 (L): CB 40.085 40.085 41.603 -1.518 RESID 17 (L): H 8.766 8.766 8.108 0.658 RESID 18 (S): N 113.715 113.715 115.423 -1.708 RESID 18 (S): C 177.362 177.362 176.766 0.596 RESID 18 (S): CA 61.948 61.948 61.398 0.551 RESID 18 (S): CB 63.003 63.003 63.234 -0.231 RESID 18 (S): H 8.384 8.384 7.936 0.448 RESID 19 (Y): N 124.570 124.570 123.580 0.990 RESID 19 (Y): C 178.415 178.415 177.522 0.893 RESID 19 (Y): CA 59.764 59.764 61.647 -1.883 RESID 19 (Y): CB 37.016 37.016 38.865 -1.849 RESID 19 (Y): H 8.155 8.155 8.974 -0.819 RESID 20 (K): N 119.739 119.739 120.754 -1.015 RESID 20 (K): C 180.456 180.456 178.829 1.627 RESID 20 (K): CA 56.488 56.488 59.181 -2.693 RESID 20 (K): CB 28.159 28.159 32.444 -4.285 RESID 20 (K): H 8.224 8.224 8.012 0.212 RESID 21 (L): N 118.092 118.092 120.073 -1.981 RESID 21 (L): C 179.989 179.989 178.972 1.017 RESID 21 (L): CA 58.126 58.126 58.107 0.019 RESID 21 (L): CB 39.608 39.608 41.906 -2.298 RESID 21 (L): H 8.586 8.586 7.801 0.785 RESID 22 (S): N 117.304 117.304 113.205 4.099 RESID 22 (S): C 180.152 180.152 176.755 3.397 RESID 22 (S): CA 61.287 61.287 60.262 1.025 RESID 22 (S): H 8.266 8.266 7.804 0.462 RESID 23 (Q): N 122.497 122.497 122.188 0.309 RESID 23 (Q): C 177.297 177.297 177.832 -0.535 RESID 23 (Q): CA 57.942 57.942 58.384 -0.442 RESID 23 (Q): CB 27.811 27.811 28.556 -0.745 RESID 23 (Q): H 7.571 7.571 8.251 -0.680 RESID 24 (K): N 116.038 116.038 116.750 -0.712 RESID 24 (K): C 175.704 175.704 176.882 -1.178 RESID 24 (K): CA 53.495 53.495 56.730 -3.235 RESID 24 (K): CB 31.229 31.229 33.590 -2.361 RESID 24 (K): H 7.134 7.134 7.797 -0.663 RESID 25 (G): N 105.283 105.283 106.156 -0.873 RESID 25 (G): C 174.013 174.013 173.750 0.263 RESID 25 (G): CA 44.779 44.779 44.633 0.146 RESID 25 (G): H 7.483 7.483 7.839 -0.356 RESID 26 (Y): N 119.547 119.547 120.432 -0.885 RESID 26 (Y): C 175.122 175.122 174.646 0.476 RESID 26 (Y): CA 55.132 55.132 56.292 -1.160 RESID 26 (Y): CB 40.080 40.080 38.458 1.622 RESID 26 (Y): H 7.788 7.788 7.742 0.046 RESID 27 (S): N 115.088 115.088 117.677 -2.589 RESID 27 (S): C 174.452 174.452 175.051 -0.599 RESID 27 (S): CA 56.306 56.306 54.892 1.415 RESID 27 (S): CB 63.921 63.921 65.294 -1.373 RESID 27 (S): H 8.473 8.473 8.486 -0.013 RESID 28 (W): N 127.014 127.014 124.204 2.810 RESID 28 (W): C 177.002 177.002 177.314 -0.312 RESID 28 (W): CA 59.472 59.472 59.961 -0.489 RESID 28 (W): CB 29.830 29.830 29.388 0.442 RESID 28 (W): H 8.897 8.897 8.887 0.010 RESID 29 (S): N 112.044 112.044 111.773 0.271 RESID 29 (S): C 175.106 175.106 174.172 0.934 RESID 29 (S): CA 59.472 59.472 58.676 0.796 RESID 29 (S): CB 62.226 62.226 63.071 -0.845 RESID 29 (S): H 8.129 8.129 8.399 -0.270 RESID 30 (Q): N 119.160 119.160 119.399 -0.239 RESID 30 (Q): C 176.218 176.218 177.520 -1.302 RESID 30 (Q): CA 56.412 56.412 55.992 0.420 RESID 30 (Q): CB 27.578 27.578 30.688 -3.110 RESID 30 (Q): H 7.370 7.370 7.811 -0.441 RESID 31 (F): N 116.277 116.277 119.256 -2.979 RESID 31 (F): C 175.217 175.217 175.408 -0.191 RESID 31 (F): CA 56.234 56.234 58.749 -2.515 RESID 31 (F): CB 39.066 39.066 38.398 0.669 RESID 31 (F): H 7.248 7.248 8.288 -1.040 RESID 32 (S): N 113.683 113.683 114.334 -0.651 RESID 32 (S): C 173.793 173.793 173.563 0.230 RESID 32 (S): CA 57.124 57.124 56.900 0.224 RESID 32 (S): CB 63.081 63.081 64.756 -1.675 RESID 32 (S): H 7.242 7.242 7.390 -0.148 RESID 33 (D): N 122.195 122.195 119.590 2.605 RESID 33 (D): C 176.394 176.394 175.420 0.974 RESID 33 (D): CA 53.748 53.748 54.283 -0.535 RESID 33 (D): CB 40.398 40.398 40.735 -0.337 RESID 33 (D): H 8.257 8.257 8.436 -0.179 RESID 34 (V): N 118.913 118.913 118.143 0.770 RESID 34 (V): C 176.328 176.328 175.835 0.493 RESID 34 (V): CA 61.891 61.891 62.992 -1.101 RESID 34 (V): CB 32.015 32.015 32.652 -0.637 RESID 34 (V): H 7.852 7.852 7.765 0.087 RESID 35 (E): N 124.205 124.205 119.016 5.189 RESID 35 (E): C 176.586 176.586 175.298 1.288 RESID 35 (E): CA 56.057 56.057 55.877 0.180 RESID 35 (E): CB 28.898 28.898 33.071 -4.173 RESID 35 (E): H 8.401 8.401 7.598 0.803 RESID 36 (E): N 121.670 121.670 118.558 3.112 RESID 36 (E): C 176.218 176.218 175.365 0.853 RESID 36 (E): CA 55.988 55.988 56.459 -0.471 RESID 36 (E): CB 29.442 29.442 31.477 -2.035 RESID 36 (E): H 8.239 8.239 8.655 -0.416 RESID 37 (N): N 119.252 119.252 116.685 2.567 RESID 37 (N): C 175.003 175.003 173.661 1.342 RESID 37 (N): CA 52.655 52.655 54.207 -1.552 RESID 37 (N): CB 38.212 38.212 39.209 -0.997 RESID 37 (N): H 8.412 8.412 8.312 0.100 RESID 38 (R): N 121.622 121.622 119.317 2.305 RESID 38 (R): C 176.610 176.610 175.225 1.385 RESID 38 (R): CA 55.364 55.364 56.274 -0.910 RESID 38 (R): CB 29.419 29.419 32.669 -3.249 RESID 38 (R): H 8.227 8.227 8.563 -0.336 RESID 39 (T): N 115.681 115.681 114.346 1.335 RESID 39 (T): C 174.500 174.500 174.774 -0.274 RESID 39 (T): CA 61.606 61.606 62.024 -0.418 RESID 39 (T): CB 69.163 69.163 69.654 -0.492 RESID 39 (T): H 8.173 8.173 8.386 -0.213 RESID 40 (E): N 122.708 122.708 119.751 2.957 RESID 40 (E): C 175.728 175.728 175.077 0.651 RESID 40 (E): CA 55.772 55.772 56.627 -0.855 RESID 40 (E): CB 29.054 29.054 29.440 -0.386 RESID 40 (E): H 8.298 8.298 7.863 0.435 RESID 41 (A): N 125.922 125.922 123.900 2.022 RESID 41 (A): C 175.557 175.557 175.104 0.453 RESID 41 (A): CA 49.973 49.973 51.935 -1.962 RESID 41 (A): CB 17.245 17.245 17.872 -0.627 RESID 41 (A): H 8.212 8.212 8.273 -0.061 RESID 43 (E): N 120.783 120.783 124.619 -3.836 RESID 43 (E): C 177.174 177.174 174.841 2.333 RESID 43 (E): CA 56.341 56.341 57.242 -0.902 RESID 43 (E): CB 29.287 29.287 30.618 -1.331 RESID 43 (E): H 8.519 8.519 8.756 -0.237 RESID 44 (G): N 110.022 110.022 109.307 0.715 RESID 44 (G): C 174.773 174.773 173.962 0.811 RESID 44 (G): CA 45.028 45.028 45.697 -0.669 RESID 44 (G): H 8.429 8.429 8.267 0.162 RESID 45 (T): N 112.790 112.790 113.775 -0.985 RESID 45 (T): C 175.726 175.726 175.543 0.183 RESID 45 (T): CA 61.987 61.987 61.989 -0.002 RESID 45 (T): CB 69.304 69.304 69.410 -0.106 RESID 45 (T): H 8.125 8.125 7.987 0.138 RESID 46 (E): N 122.752 122.752 120.719 2.033 RESID 46 (E): C 177.419 177.419 175.819 1.600 RESID 46 (E): CA 57.231 57.231 56.487 0.744 RESID 46 (E): CB 28.199 28.199 30.226 -2.027 RESID 46 (E): H 8.765 8.765 8.362 0.403 RESID 47 (S): N 114.895 114.895 113.832 1.063 RESID 47 (S): C 175.826 175.826 174.502 1.324 RESID 47 (S): CA 58.582 58.582 58.164 0.418 RESID 47 (S): CB 62.537 62.537 63.688 -1.151 RESID 47 (S): H 8.355 8.355 7.971 0.384 RESID 48 (E): N 122.429 122.429 123.503 -1.074 RESID 48 (E): C 178.099 178.099 177.482 0.617 RESID 48 (E): CA 58.618 58.618 59.182 -0.564 RESID 48 (E): CB 28.475 28.475 29.676 -1.201 RESID 48 (E): H 8.139 8.139 8.888 -0.749 RESID 49 (A): N 120.374 120.374 121.581 -1.207 RESID 49 (A): C 180.843 180.843 179.199 1.644 RESID 49 (A): CA 54.483 54.483 55.191 -0.708 RESID 49 (A): CB 17.435 17.435 18.161 -0.726 RESID 49 (A): H 8.079 8.079 7.954 0.125 RESID 50 (V): N 118.599 118.599 117.405 1.194 RESID 50 (V): C 176.921 176.921 177.233 -0.312 RESID 50 (V): CA 65.560 65.560 65.479 0.081 RESID 50 (V): CB 30.297 30.297 30.883 -0.585 RESID 50 (V): H 7.419 7.419 7.511 -0.092 RESID 51 (K): N 117.469 117.469 120.270 -2.801 RESID 51 (K): C 179.061 179.061 178.603 0.458 RESID 51 (K): CA 59.223 59.223 59.836 -0.613 RESID 51 (K): CB 30.996 30.996 32.026 -1.030 RESID 51 (K): H 7.359 7.359 7.537 -0.178 RESID 52 (Q): N 115.930 115.930 117.710 -1.780 RESID 52 (Q): C 177.713 177.713 178.035 -0.322 RESID 52 (Q): CA 58.476 58.476 58.951 -0.475 RESID 52 (Q): CB 26.568 26.568 28.608 -2.040 RESID 52 (Q): H 8.025 8.025 7.981 0.044 RESID 53 (A): N 119.782 119.782 122.182 -2.400 RESID 53 (A): C 180.008 180.008 179.412 0.596 RESID 53 (A): CA 54.385 54.385 54.485 -0.100 RESID 53 (A): CB 17.515 17.515 18.178 -0.663 RESID 53 (A): H 7.655 7.655 7.645 0.010 RESID 54 (L): N 120.443 120.443 118.829 1.614 RESID 54 (L): C 179.330 179.330 177.914 1.416 RESID 54 (L): CA 58.013 58.013 56.285 1.728 RESID 54 (L): CB 40.862 40.862 41.532 -0.670 RESID 54 (L): H 8.419 8.419 7.731 0.688 RESID 55 (R): N 118.423 118.423 119.908 -1.485 RESID 55 (R): C 178.767 178.767 178.132 0.635 RESID 55 (R): CA 60.397 60.397 59.472 0.924 RESID 55 (R): CB 28.743 28.743 30.161 -1.418 RESID 55 (R): H 8.062 8.062 7.798 0.264 RESID 56 (E): N 115.988 115.988 117.693 -1.705 RESID 56 (E): C 180.090 180.090 178.592 1.498 RESID 56 (E): CA 58.760 58.760 58.620 0.140 RESID 56 (E): CB 28.354 28.354 29.161 -0.807 RESID 56 (E): H 7.772 7.772 8.231 -0.459 RESID 57 (A): N 122.837 122.837 122.139 0.698 RESID 57 (A): C 181.861 181.861 179.752 2.109 RESID 57 (A): CA 54.634 54.634 54.830 -0.196 RESID 57 (A): CB 18.473 18.473 18.775 -0.302 RESID 57 (A): H 8.774 8.774 7.484 1.290 RESID 58 (G): N 108.409 108.409 106.436 1.973 RESID 58 (G): C 175.331 175.331 176.039 -0.708 RESID 58 (G): CA 46.668 46.668 46.874 -0.206 RESID 58 (G): H 9.073 9.073 8.258 0.815 RESID 59 (D): N 122.074 122.074 121.981 0.093 RESID 59 (D): C 179.023 179.023 178.262 0.761 RESID 59 (D): CA 57.302 57.302 57.343 -0.041 RESID 59 (D): CB 38.842 38.842 40.444 -1.603 RESID 59 (D): H 8.049 8.049 8.387 -0.338 RESID 60 (E): N 120.131 120.131 120.710 -0.579 RESID 60 (E): C 178.522 178.522 178.790 -0.268 RESID 60 (E): CA 59.009 59.009 59.213 -0.204 RESID 60 (E): CB 28.199 28.199 29.686 -1.487 RESID 60 (E): H 8.136 8.136 7.774 0.362 RESID 61 (F): N 121.309 121.309 119.766 1.543 RESID 61 (F): C 176.904 176.904 178.466 -1.562 RESID 61 (F): CA 61.322 61.322 61.660 -0.338 RESID 61 (F): CB 38.609 38.609 39.135 -0.526 RESID 61 (F): H 8.523 8.523 8.189 0.334 RESID 62 (E): N 115.971 115.971 119.611 -3.640 RESID 62 (E): C 177.713 177.713 178.400 -0.687 RESID 62 (E): CA 58.191 58.191 59.365 -1.174 RESID 62 (E): CB 28.277 28.277 30.264 -1.987 RESID 62 (E): H 7.969 7.969 8.464 -0.495 RESID 63 (L): N 116.703 116.703 119.789 -3.086 RESID 63 (L): C 178.963 178.963 179.762 -0.799 RESID 63 (L): CA 56.412 56.412 57.852 -1.440 RESID 63 (L): CB 41.406 41.406 42.253 -0.847 RESID 63 (L): H 7.347 7.347 7.945 -0.598 RESID 64 (R): N 117.453 117.453 118.828 -1.375 RESID 64 (R): C 177.297 177.297 177.564 -0.267 RESID 64 (R): CA 57.337 57.337 58.424 -1.087 RESID 64 (R): CB 29.597 29.597 30.930 -1.333 RESID 64 (R): H 7.995 7.995 8.038 -0.043 RESID 65 (Y): N 118.956 118.956 119.201 -0.245 RESID 65 (Y): C 175.278 175.278 174.805 0.473 RESID 65 (Y): CA 55.701 55.701 55.977 -0.276 RESID 65 (Y): CB 35.986 35.986 39.229 -3.243 RESID 65 (Y): H 7.909 7.909 7.934 -0.025 RESID 66 (R): N 119.438 119.438 121.713 -2.275 RESID 66 (R): C 178.424 178.424 177.826 0.598 RESID 66 (R): CA 58.476 58.476 59.677 -1.201 RESID 66 (R): CB 28.821 28.821 30.315 -1.494 RESID 66 (R): H 7.244 7.244 7.816 -0.572 RESID 67 (R): N 118.936 118.936 118.299 0.637 RESID 67 (R): C 177.542 177.542 177.783 -0.241 RESID 67 (R): CA 57.444 57.444 59.429 -1.985 RESID 67 (R): CB 28.121 28.121 29.659 -1.538 RESID 67 (R): H 8.417 8.417 8.513 -0.096 RESID 68 (A): N 121.797 121.797 121.410 0.387 RESID 68 (A): C 180.337 180.337 179.083 1.254 RESID 68 (A): CA 54.136 54.136 54.275 -0.139 RESID 68 (A): CB 17.467 17.467 17.988 -0.520 RESID 68 (A): H 7.827 7.827 7.318 0.509 RESID 69 (F): N 115.986 115.986 120.178 -4.192 RESID 69 (F): C 177.468 177.468 177.211 0.257 RESID 69 (F): CA 58.049 58.049 61.723 -3.674 RESID 69 (F): CB 37.599 37.599 39.044 -1.445 RESID 69 (F): H 8.517 8.517 7.696 0.821 RESID 70 (S): N 116.526 116.526 115.291 1.235 RESID 70 (S): C 177.640 177.640 176.389 1.251 RESID 70 (S): CA 61.073 61.073 61.593 -0.520 RESID 70 (S): CB 61.993 61.993 63.423 -1.430 RESID 70 (S): H 8.152 8.152 7.790 0.362 RESID 71 (D): N 121.181 121.181 122.499 -1.318 RESID 71 (D): C 178.546 178.546 178.503 0.043 RESID 71 (D): CA 56.448 56.448 57.028 -0.580 RESID 71 (D): CB 39.231 39.231 40.330 -1.099 RESID 71 (D): H 8.356 8.356 7.949 0.407 RESID 72 (L): N 120.747 120.747 120.448 0.299 RESID 72 (L): C 178.963 178.963 178.438 0.525 RESID 72 (L): CA 57.444 57.444 58.303 -0.859 RESID 72 (L): CB 41.017 41.017 41.266 -0.249 RESID 72 (L): H 7.738 7.738 8.475 -0.737 RESID 73 (T): N 109.432 109.432 114.023 -4.591 RESID 73 (T): C 177.481 177.481 176.835 0.646 RESID 73 (T): CA 65.128 65.128 66.451 -1.323 RESID 73 (T): CB 67.720 67.720 68.497 -0.777 RESID 73 (T): H 8.296 8.296 7.621 0.675 RESID 74 (S): N 115.862 115.862 116.574 -0.712 RESID 74 (S): C 175.361 175.361 175.670 -0.309 RESID 74 (S): CA 60.112 60.112 61.365 -1.253 RESID 74 (S): CB 62.537 62.537 62.905 -0.368 RESID 74 (S): H 7.629 7.629 8.470 -0.841 RESID 75 (Q): N 118.551 118.551 119.501 -0.950 RESID 75 (Q): C 176.316 176.316 177.444 -1.128 RESID 75 (Q): CA 56.804 56.804 57.797 -0.993 RESID 75 (Q): CB 28.277 28.277 29.546 -1.269 RESID 75 (Q): H 7.640 7.640 7.605 0.035 RESID 76 (L): N 118.313 118.313 119.538 -1.225 RESID 76 (L): C 174.160 174.160 177.677 -3.517 RESID 76 (L): CA 54.740 54.740 56.584 -1.843 RESID 76 (L): CB 42.727 42.727 42.375 0.352 RESID 76 (L): H 7.411 7.411 7.964 -0.553 RESID 77 (H): N 120.104 120.104 115.217 4.887 RESID 77 (H): C 174.528 174.528 174.028 0.500 RESID 77 (H): CA 54.207 54.207 56.525 -2.318 RESID 77 (H): CB 27.966 27.966 28.280 -0.314 RESID 77 (H): H 8.117 8.117 7.795 0.322 RESID 78 (I): N 122.298 122.298 125.768 -3.470 RESID 78 (I): C 174.240 174.240 175.121 -0.881 RESID 78 (I): CA 61.402 61.402 62.814 -1.412 RESID 78 (I): CB 37.591 37.591 38.019 -0.428 RESID 78 (I): H 8.655 8.655 8.311 0.344 RESID 79 (T): N 116.442 116.442 122.787 -6.345 RESID 79 (T): C 174.291 174.291 172.269 2.022 RESID 79 (T): CA 61.632 61.632 62.307 -0.675 RESID 79 (T): CB 68.704 68.704 68.813 -0.109 RESID 79 (T): H 8.245 8.245 8.565 -0.320 RESID 84 (Y): N 120.888 120.888 118.724 2.164 RESID 84 (Y): C 176.708 176.708 177.502 -0.794 RESID 84 (Y): CA 60.432 60.432 60.976 -0.544 RESID 84 (Y): CB 36.745 36.745 37.152 -0.407 RESID 84 (Y): H 8.733 8.733 8.480 0.253 RESID 85 (Q): N 114.530 114.530 118.870 -4.340 RESID 85 (Q): C 178.473 178.473 178.549 -0.076 RESID 85 (Q): CA 59.294 59.294 59.715 -0.421 RESID 85 (Q): CB 26.801 26.801 27.992 -1.191 RESID 85 (Q): H 8.413 8.413 7.421 0.992 RESID 86 (S): N 114.032 114.032 116.178 -2.146 RESID 86 (S): C 178.473 178.473 176.972 1.501 RESID 86 (S): CA 62.175 62.175 61.262 0.913 RESID 86 (S): CB 63.252 63.252 62.964 0.288 RESID 86 (S): H 7.258 7.258 8.237 -0.979 RESID 88 (E): N 119.386 119.386 119.731 -0.345 RESID 88 (E): C 177.199 177.199 179.010 -1.811 RESID 88 (E): CA 58.582 58.582 59.903 -1.321 RESID 88 (E): CB 28.976 28.976 29.505 -0.529 RESID 88 (E): H 8.534 8.534 8.059 0.475 RESID 89 (Q): N 114.678 114.678 119.234 -4.556 RESID 89 (Q): C 178.669 178.669 178.456 0.213 RESID 89 (Q): CA 58.582 58.582 59.243 -0.661 RESID 89 (Q): CB 27.422 27.422 28.887 -1.465 RESID 89 (Q): H 7.500 7.500 7.819 -0.319 RESID 90 (V): N 118.174 118.174 119.995 -1.821 RESID 90 (V): C 178.081 178.081 177.618 0.463 RESID 90 (V): CA 65.555 65.555 65.531 0.024 RESID 90 (V): CB 30.607 30.607 31.159 -0.552 RESID 90 (V): H 7.017 7.017 7.552 -0.535 RESID 91 (V): N 119.489 119.489 120.171 -0.682 RESID 91 (V): C 177.914 177.914 178.147 -0.233 RESID 91 (V): CA 65.769 65.769 66.585 -0.816 RESID 91 (V): CB 30.291 30.291 31.106 -0.815 RESID 91 (V): H 7.833 7.833 8.160 -0.327 RESID 92 (N): N 117.180 117.180 117.670 -0.490 RESID 92 (N): C 179.110 179.110 176.888 2.222 RESID 92 (N): CA 54.918 54.918 56.237 -1.319 RESID 92 (N): CB 35.968 35.968 38.807 -2.839 RESID 92 (N): H 8.368 8.368 8.396 -0.028 RESID 93 (E): N 118.476 118.476 117.739 0.737 RESID 93 (E): C 179.355 179.355 179.081 0.274 RESID 93 (E): CA 58.405 58.405 58.736 -0.331 RESID 93 (E): CB 27.733 27.733 30.134 -2.401 RESID 93 (E): H 7.213 7.213 7.869 -0.656 RESID 94 (L): N 120.889 120.889 120.773 0.116 RESID 94 (L): C 178.473 178.473 178.615 -0.142 RESID 94 (L): CA 57.017 57.017 56.477 0.540 RESID 94 (L): CB 39.930 39.930 41.104 -1.174 RESID 94 (L): H 7.446 7.446 8.489 -1.043 RESID 95 (F): N 112.902 112.902 119.008 -6.106 RESID 95 (F): C 176.586 176.586 177.620 -1.034 RESID 95 (F): CA 57.159 57.159 59.510 -2.351 RESID 95 (F): CB 38.221 38.221 38.745 -0.524 RESID 95 (F): H 6.916 6.916 7.731 -0.815 RESID 96 (R): N 123.729 123.729 118.501 5.228 RESID 96 (R): C 177.272 177.272 177.394 -0.122 RESID 96 (R): CA 59.223 59.223 58.361 0.862 RESID 96 (R): CB 28.432 28.432 29.838 -1.406 RESID 96 (R): H 7.126 7.126 7.945 -0.819 RESID 97 (D): N 116.576 116.576 116.257 0.319 RESID 97 (D): C 175.687 175.687 176.205 -0.518 RESID 97 (D): CA 53.673 53.673 55.006 -1.333 RESID 97 (D): CB 40.045 40.045 41.860 -1.815 RESID 97 (D): H 8.644 8.644 7.928 0.716 RESID 98 (G): N 108.551 108.551 104.970 3.581 RESID 98 (G): C 172.690 172.690 171.434 1.256 RESID 98 (G): CA 43.250 43.250 44.748 -1.498 RESID 98 (G): H 7.463 7.463 7.609 -0.146 RESID 99 (V): N 120.630 120.630 120.182 0.448 RESID 99 (V): C 174.503 174.503 174.224 0.279 RESID 99 (V): CA 62.318 62.318 60.273 2.045 RESID 99 (V): CB 30.763 30.763 33.537 -2.774 RESID 99 (V): H 8.184 8.184 7.882 0.302 RESID 100 (N): N 115.485 115.485 120.081 -4.596 RESID 100 (N): C 175.239 175.239 176.108 -0.869 RESID 100 (N): CA 51.361 51.361 56.145 -4.784 RESID 100 (N): CB 38.920 38.920 37.373 1.547 RESID 100 (N): H 6.241 6.241 8.469 -2.228 RESID 101 (W): N 118.266 118.266 120.665 -2.399 RESID 101 (W): C 178.301 178.301 176.395 1.906 RESID 101 (W): CA 60.539 60.539 59.184 1.355 RESID 101 (W): CB 29.830 29.830 28.835 0.995 RESID 101 (W): H 8.409 8.409 8.215 0.194 RESID 102 (G): N 106.147 106.147 106.816 -0.669 RESID 102 (G): C 177.640 177.640 174.610 3.030 RESID 102 (G): CA 46.914 46.914 44.268 2.646 RESID 102 (G): H 8.504 8.504 6.601 1.903 RESID 103 (R): N 121.347 121.347 121.334 0.013 RESID 103 (R): C 177.738 177.738 177.941 -0.203 RESID 103 (R): CA 57.942 57.942 58.233 -0.291 RESID 103 (R): CB 30.219 30.219 29.741 0.478 RESID 103 (R): H 8.099 8.099 7.865 0.234 RESID 104 (I): N 120.930 120.930 119.531 1.399 RESID 104 (I): C 178.197 178.197 177.555 0.642 RESID 104 (I): CA 66.535 66.535 64.677 1.858 RESID 104 (I): CB 36.045 36.045 37.831 -1.786 RESID 104 (I): H 7.690 7.690 7.971 -0.281 RESID 105 (V): N 120.938 120.938 117.646 3.292 RESID 105 (V): C 177.854 177.854 177.607 0.247 RESID 105 (V): CA 67.458 67.458 66.120 1.339 RESID 105 (V): CB 30.374 30.374 30.465 -0.091 RESID 105 (V): H 8.245 8.245 7.644 0.601 RESID 106 (A): N 121.165 121.165 121.684 -0.519 RESID 106 (A): C 178.284 178.284 179.510 -1.226 RESID 106 (A): CA 54.598 54.598 53.941 0.657 RESID 106 (A): CB 17.515 17.515 18.531 -1.016 RESID 106 (A): H 7.529 7.529 7.621 -0.092 RESID 107 (F): N 119.242 119.242 120.211 -0.969 RESID 107 (F): C 176.390 176.390 177.206 -0.816 RESID 107 (F): CA 60.173 60.173 60.064 0.109 RESID 107 (F): CB 37.087 37.087 38.944 -1.857 RESID 107 (F): H 7.974 7.974 7.697 0.277 RESID 108 (F): N 120.009 120.009 120.190 -0.181 RESID 108 (F): C 177.640 177.640 176.919 0.721 RESID 108 (F): CA 62.424 62.424 61.358 1.066 RESID 108 (F): CB 35.346 35.346 39.284 -3.938 RESID 108 (F): H 7.946 7.946 8.534 -0.588 RESID 109 (S): N 114.631 114.631 116.449 -1.818 RESID 109 (S): C 177.770 177.770 176.413 1.357 RESID 109 (S): CA 63.349 63.349 60.866 2.483 RESID 109 (S): H 8.424 8.424 7.797 0.627 RESID 110 (F): N 124.230 124.230 124.805 -0.575 RESID 110 (F): C 176.708 176.708 177.184 -0.476 RESID 110 (F): CA 59.614 59.614 59.234 0.380 RESID 110 (F): CB 37.444 37.444 38.980 -1.536 RESID 110 (F): H 9.052 9.052 8.349 0.703 RESID 111 (G): N 105.893 105.893 106.198 -0.305 RESID 111 (G): C 176.795 176.795 175.598 1.197 RESID 111 (G): CA 47.376 47.376 46.212 1.165 RESID 111 (G): H 7.926 7.926 8.535 -0.609 RESID 112 (G): N 107.410 107.410 109.248 -1.838 RESID 112 (G): C 174.650 174.650 175.264 -0.614 RESID 112 (G): CA 47.305 47.305 46.168 1.137 RESID 112 (G): H 8.799 8.799 7.986 0.813 RESID 113 (A): N 124.313 124.313 124.234 0.079 RESID 113 (A): C 181.300 181.300 179.166 2.134 RESID 113 (A): CA 54.527 54.527 54.338 0.189 RESID 113 (A): CB 17.483 17.483 18.032 -0.549 RESID 113 (A): H 8.212 8.212 7.547 0.665 RESID 114 (L): N 118.878 118.878 119.281 -0.403 RESID 114 (L): C 180.286 180.286 178.211 2.075 RESID 114 (L): CA 56.982 56.982 57.383 -0.401 RESID 114 (L): CB 41.017 41.017 41.728 -0.711 RESID 114 (L): H 8.161 8.161 7.575 0.586 RESID 115 (C): N 119.002 119.002 117.668 1.334 RESID 115 (C): C 176.087 176.087 176.524 -0.437 RESID 115 (C): CA 63.944 63.944 64.375 -0.431 RESID 115 (C): CB 25.635 25.635 26.786 -1.151 RESID 115 (C): H 8.070 8.070 8.385 -0.315 RESID 116 (V): N 118.737 118.737 120.166 -1.429 RESID 116 (V): C 177.494 177.494 177.131 0.363 RESID 116 (V): CA 66.762 66.762 66.068 0.694 RESID 116 (V): CB 30.763 30.763 31.587 -0.824 RESID 116 (V): H 7.995 7.995 7.987 0.008 RESID 117 (E): N 118.886 118.886 119.632 -0.746 RESID 117 (E): C 178.424 178.424 178.590 -0.166 RESID 117 (E): CA 58.760 58.760 59.308 -0.548 RESID 117 (E): CB 28.054 28.054 29.492 -1.438 RESID 117 (E): H 8.059 8.059 7.908 0.151 RESID 118 (S): N 113.417 113.417 116.060 -2.643 RESID 118 (S): C 175.607 175.607 176.594 -0.987 RESID 118 (S): CA 62.638 62.638 61.916 0.723 RESID 118 (S): CB 61.061 61.061 63.070 -2.009 RESID 118 (S): H 7.626 7.626 7.440 0.186 RESID 119 (V): N 120.612 120.612 120.781 -0.169 RESID 119 (V): C 179.713 179.713 178.018 1.695 RESID 119 (V): CA 66.225 66.225 66.401 -0.176 RESID 119 (V): CB 30.079 30.079 31.079 -1.000 RESID 119 (V): H 7.297 7.297 7.712 -0.415 RESID 120 (D): N 122.546 122.546 118.791 3.755 RESID 120 (D): C 178.057 178.057 177.254 0.803 RESID 120 (D): CA 56.989 56.989 56.385 0.604 RESID 120 (D): CB 39.923 39.923 41.096 -1.173 RESID 120 (D): H 8.264 8.264 7.823 0.441 RESID 121 (K): N 115.636 115.636 118.638 -3.002 RESID 121 (K): C 175.159 175.159 175.465 -0.306 RESID 121 (K): CA 55.260 55.260 56.567 -1.307 RESID 121 (K): CB 30.775 30.775 32.808 -2.033 RESID 121 (K): H 7.558 7.558 7.287 0.271 RESID 122 (E): N 113.915 113.915 113.202 0.713 RESID 122 (E): C 176.109 176.109 176.469 -0.360 RESID 122 (E): CA 57.307 57.307 58.026 -0.719 RESID 122 (E): CB 25.332 25.332 26.737 -1.405 RESID 122 (E): H 7.826 7.826 7.978 -0.152 RESID 124 (Q): N 119.233 119.233 121.487 -2.254 RESID 124 (Q): C 177.640 177.640 177.153 0.487 RESID 124 (Q): CA 59.472 59.472 58.751 0.721 RESID 124 (Q): CB 26.490 26.490 28.000 -1.510 RESID 124 (Q): H 8.626 8.626 8.464 0.162 RESID 125 (V): N 117.011 117.011 119.775 -2.764 RESID 125 (V): C 175.826 175.826 176.794 -0.968 RESID 125 (V): CA 63.136 63.136 65.135 -1.999 RESID 125 (V): CB 30.297 30.297 31.600 -1.303 RESID 125 (V): H 7.870 7.870 7.901 -0.031 RESID 126 (L): N 117.058 117.058 114.675 2.383 RESID 126 (L): C 178.096 178.096 178.004 0.092 RESID 126 (L): CA 55.085 55.085 56.176 -1.091 RESID 126 (L): CB 40.273 40.273 41.582 -1.309 RESID 126 (L): H 7.747 7.747 7.694 0.053 RESID 127 (V): N 119.457 119.457 122.826 -3.369 RESID 127 (V): C 177.150 177.150 177.826 -0.676 RESID 127 (V): CA 67.156 67.156 67.491 -0.335 RESID 127 (V): CB 29.753 29.753 31.098 -1.345 RESID 127 (V): H 7.306 7.306 7.394 -0.087 RESID 128 (S): N 110.647 110.647 114.441 -3.794 RESID 128 (S): C 177.222 177.222 176.755 0.467 RESID 128 (S): CA 60.752 60.752 61.539 -0.788 RESID 128 (S): CB 61.605 61.605 62.845 -1.240 RESID 128 (S): H 8.237 8.237 7.746 0.491 RESID 129 (R): N 123.100 123.100 121.764 1.336 RESID 129 (R): C 175.802 175.802 178.604 -2.802 RESID 129 (R): CA 58.227 58.227 59.122 -0.895 RESID 129 (R): CB 28.199 28.199 30.179 -1.980 RESID 129 (R): H 6.564 6.564 7.784 -1.220 RESID 130 (I): N 118.182 118.182 120.423 -2.241 RESID 130 (I): C 178.156 178.156 177.717 0.439 RESID 130 (I): CA 64.346 64.346 65.172 -0.826 RESID 130 (I): CB 36.682 36.682 37.427 -0.745 RESID 130 (I): H 7.955 7.955 8.292 -0.337 RESID 131 (A): N 119.029 119.029 121.865 -2.836 RESID 131 (A): C 179.593 179.593 179.303 0.290 RESID 131 (A): CA 54.598 54.598 54.786 -0.188 RESID 131 (A): CB 17.388 17.388 18.299 -0.911 RESID 131 (A): H 7.582 7.582 8.298 -0.716 RESID 132 (A): N 120.336 120.336 121.866 -1.530 RESID 132 (A): C 181.095 181.095 179.315 1.780 RESID 132 (A): CA 54.598 54.598 54.793 -0.195 RESID 132 (A): CB 16.701 16.701 18.817 -2.116 RESID 132 (A): H 7.224 7.224 7.870 -0.646 RESID 133 (W): N 121.194 121.194 121.689 -0.495 RESID 133 (W): C 179.698 179.698 178.336 1.362 RESID 133 (W): CA 57.302 57.302 60.125 -2.823 RESID 133 (W): CB 27.655 27.655 30.428 -2.773 RESID 133 (W): H 8.925 8.925 8.596 0.329 RESID 134 (M): N 116.987 116.987 115.794 1.193 RESID 134 (M): C 178.277 178.277 177.944 0.333 RESID 134 (M): CA 59.578 59.578 59.006 0.572 RESID 134 (M): CB 33.559 33.559 32.529 1.030 RESID 134 (M): H 8.863 8.863 8.689 0.174 RESID 135 (A): N 120.523 120.523 122.402 -1.879 RESID 135 (A): C 179.298 179.298 179.667 -0.369 RESID 135 (A): CA 55.433 55.433 55.168 0.265 RESID 135 (A): CB 16.637 16.637 18.709 -2.071 RESID 135 (A): H 8.152 8.152 8.186 -0.034 RESID 136 (T): N 116.715 116.715 114.929 1.786 RESID 136 (T): C 175.106 175.106 176.443 -1.337 RESID 136 (T): CA 66.729 66.729 66.359 0.370 RESID 136 (T): CB 68.441 68.441 68.710 -0.270 RESID 136 (T): H 8.532 8.532 8.156 0.376 RESID 137 (Y): N 123.204 123.204 122.280 0.924 RESID 137 (Y): C 179.592 179.592 178.173 1.419 RESID 137 (Y): CA 63.065 63.065 61.734 1.331 RESID 137 (Y): CB 37.988 37.988 37.669 0.319 RESID 137 (Y): H 8.809 8.809 7.572 1.237 RESID 138 (L): N 119.247 119.247 120.483 -1.236 RESID 138 (L): C 178.385 178.385 177.954 0.431 RESID 138 (L): CA 58.938 58.938 58.355 0.583 RESID 138 (L): CB 41.708 41.708 42.322 -0.614 RESID 138 (L): H 8.742 8.742 8.067 0.675 RESID 139 (N): N 117.122 117.122 115.583 1.539 RESID 139 (N): C 176.417 176.417 177.242 -0.825 RESID 139 (N): CA 56.448 56.448 55.553 0.895 RESID 139 (N): CB 38.652 38.652 37.920 0.732 RESID 139 (N): H 8.307 8.307 7.972 0.335 RESID 140 (D): N 115.394 115.394 119.990 -4.596 RESID 140 (D): C 177.919 177.919 177.119 0.800 RESID 140 (D): CA 55.953 55.953 56.919 -0.966 RESID 140 (D): CB 39.386 39.386 40.840 -1.454 RESID 140 (D): H 8.439 8.439 7.958 0.481 RESID 141 (H): N 111.695 111.695 111.500 0.195 RESID 141 (H): C 175.949 175.949 176.403 -0.454 RESID 141 (H): CA 56.057 56.057 56.207 -0.150 RESID 141 (H): CB 29.908 29.908 30.141 -0.233 RESID 141 (H): H 8.043 8.043 7.194 0.849 RESID 142 (L): N 117.054 117.054 122.979 -5.925 RESID 142 (L): C 176.530 176.530 177.852 -1.322 RESID 142 (L): CA 55.309 55.309 58.028 -2.719 RESID 142 (L): CB 42.338 42.338 42.064 0.274 RESID 142 (L): H 7.198 7.198 8.205 -1.007 RESID 143 (E): N 121.335 121.335 120.138 1.197 RESID 143 (E): C 173.964 173.964 175.640 -1.676 RESID 143 (E): CA 60.254 60.254 60.578 -0.324 RESID 143 (E): CB 26.257 26.257 28.380 -2.123 RESID 143 (E): H 8.565 8.565 7.801 0.764 RESID 145 (W): N 117.973 117.973 120.179 -2.206 RESID 145 (W): C 179.526 179.526 177.486 2.040 RESID 145 (W): CA 61.606 61.606 59.539 2.067 RESID 145 (W): CB 27.888 27.888 29.966 -2.078 RESID 145 (W): H 7.078 7.078 8.393 -1.315 RESID 146 (I): N 122.101 122.101 111.557 10.544 RESID 146 (I): C 179.110 179.110 177.238 1.872 RESID 146 (I): CA 65.334 65.334 61.142 4.191 RESID 146 (I): CB 36.822 36.822 37.911 -1.089 RESID 146 (I): H 8.389 8.389 7.676 0.713 RESID 147 (Q): N 116.344 116.344 121.832 -5.488 RESID 147 (Q): C 179.526 179.526 177.893 1.633 RESID 147 (Q): CA 58.013 58.013 59.184 -1.171 RESID 147 (Q): CB 26.723 26.723 28.354 -1.631 RESID 147 (Q): H 8.376 8.376 8.217 0.159 RESID 148 (E): N 118.913 118.913 120.178 -1.265 RESID 148 (E): C 176.880 176.880 177.630 -0.750 RESID 148 (E): CA 57.373 57.373 60.250 -2.877 RESID 148 (E): CB 28.432 28.432 29.617 -1.185 RESID 148 (E): H 7.504 7.504 8.236 -0.732 RESID 149 (N): N 116.616 116.616 112.700 3.916 RESID 149 (N): C 173.964 173.964 176.659 -2.695 RESID 149 (N): CA 53.246 53.246 53.283 -0.037 RESID 149 (N): CB 37.133 37.133 38.883 -1.750 RESID 149 (N): H 7.070 7.070 8.069 -0.999 RESID 150 (G): N 104.750 104.750 106.680 -1.930 RESID 150 (G): C 176.022 176.022 174.226 1.796 RESID 150 (G): CA 45.242 45.242 45.119 0.123 RESID 150 (G): H 7.313 7.313 8.172 -0.859 RESID 151 (G): N 108.385 108.385 109.040 -0.655 RESID 151 (G): C 173.449 173.449 175.131 -1.682 RESID 151 (G): CA 44.032 44.032 45.405 -1.373 RESID 151 (G): H 8.452 8.452 7.474 0.978 RESID 152 (W): N 118.092 118.092 122.457 -4.365 RESID 152 (W): C 178.571 178.571 178.113 0.458 RESID 152 (W): CA 60.077 60.077 62.357 -2.280 RESID 152 (W): CB 28.588 28.588 29.740 -1.152 RESID 152 (W): H 8.644 8.644 9.245 -0.601 RESID 153 (D): N 117.758 117.758 117.374 0.384 RESID 153 (D): C 179.796 179.796 178.359 1.437 RESID 153 (D): CA 57.302 57.302 58.179 -0.877 RESID 153 (D): CB 39.231 39.231 41.099 -1.868 RESID 153 (D): H 8.827 8.827 8.519 0.308 RESID 154 (T): N 116.817 116.817 114.334 2.483 RESID 154 (T): C 175.352 175.352 176.085 -0.733 RESID 154 (T): CA 65.910 65.910 65.614 0.296 RESID 154 (T): CB 67.712 67.712 68.365 -0.653 RESID 154 (T): H 7.494 7.494 7.582 -0.088 RESID 155 (F): N 122.196 122.196 122.328 -0.132 RESID 155 (F): C 176.831 176.831 177.810 -0.979 RESID 155 (F): CA 61.286 61.286 61.168 0.118 RESID 155 (F): CB 36.667 36.667 38.257 -1.590 RESID 155 (F): H 6.477 6.477 8.474 -1.997 RESID 156 (V): N 117.387 117.387 117.636 -0.249 RESID 156 (V): C 178.497 178.497 177.719 0.778 RESID 156 (V): CA 66.231 66.231 65.463 0.768 RESID 156 (V): CB 30.685 30.685 31.057 -0.372 RESID 156 (V): H 7.788 7.788 7.921 -0.133 RESID 157 (E): N 119.876 119.876 120.386 -0.510 RESID 157 (E): C 178.399 178.399 178.253 0.146 RESID 157 (E): CA 58.760 58.760 58.847 -0.087 RESID 157 (E): CB 28.277 28.277 30.087 -1.810 RESID 157 (E): H 7.409 7.409 7.963 -0.554 RESID 158 (L): N 117.194 117.194 118.554 -1.360 RESID 158 (L): C 178.595 178.595 176.954 1.641 RESID 158 (L): CA 56.377 56.377 55.203 1.174 RESID 158 (L): CB 42.571 42.571 42.829 -0.258 RESID 158 (L): H 7.584 7.584 8.033 -0.449 RESID 159 (Y): N 115.549 115.549 118.056 -2.507 RESID 159 (Y): C 177.032 177.032 175.930 1.102 RESID 159 (Y): CA 59.116 59.116 59.019 0.097 RESID 159 (Y): CB 37.599 37.599 36.321 1.278 RESID 159 (Y): H 8.099 8.099 7.586 0.513 RESID 160 (G): N 108.334 108.334 108.080 0.254 RESID 160 (G): C 173.973 173.973 174.334 -0.361 RESID 160 (G): CA 45.064 45.064 45.561 -0.497 RESID 160 (G): H 8.020 8.020 8.313 -0.293 RESID 161 (N): N 118.189 118.189 115.946 2.243 RESID 161 (N): C 175.513 175.513 174.874 0.639 RESID 161 (N): CA 53.104 53.104 54.475 -1.371 RESID 161 (N): CB 38.203 38.203 37.858 0.344 RESID 161 (N): H 8.327 8.327 8.157 0.170 RESID 162 (N): N 119.022 119.022 120.300 -1.278 RESID 162 (N): C 175.690 175.690 174.628 1.062 RESID 162 (N): CA 53.424 53.424 54.196 -0.772 RESID 162 (N): CB 38.203 38.203 36.839 1.364 RESID 162 (N): H 8.363 8.363 8.736 -0.373 RESID 163 (A): N 123.275 123.275 125.447 -2.172 RESID 163 (A): C 178.598 178.598 177.900 0.698 RESID 163 (A): CA 53.238 53.238 52.789 0.449 RESID 163 (A): CB 17.611 17.611 19.256 -1.645 RESID 163 (A): H 8.103 8.103 8.496 -0.393 RESID 164 (A): N 121.521 121.521 121.670 -0.149 RESID 164 (A): C 178.642 178.642 179.657 -1.015 RESID 164 (A): CA 52.584 52.584 54.146 -1.562 RESID 164 (A): CB 17.819 17.819 18.803 -0.984 RESID 164 (A): H 8.053 8.053 8.570 -0.517 RESID 165 (A): N 122.101 122.101 120.033 2.068 RESID 165 (A): C 179.124 179.124 177.648 1.476 RESID 165 (A): CA 53.139 53.139 54.050 -0.911 RESID 165 (A): CB 17.978 17.978 18.542 -0.564 RESID 165 (A): H 7.949 7.949 8.096 -0.147 RESID 166 (E): N 118.381 118.381 116.417 1.964 RESID 166 (E): C 177.664 177.664 176.746 0.918 RESID 166 (E): CA 57.088 57.088 56.648 0.440 RESID 166 (E): CB 28.354 28.354 29.672 -1.318 RESID 166 (E): H 8.202 8.202 8.050 0.152 RESID 167 (S): N 115.193 115.193 115.295 -0.102 RESID 167 (S): C 175.312 175.312 175.500 -0.188 RESID 167 (S): CA 58.831 58.831 60.220 -1.389 RESID 167 (S): CB 62.537 62.537 64.093 -1.556 RESID 167 (S): H 8.029 8.029 8.105 -0.076 RESID 168 (R): N 121.696 121.696 117.298 4.398 RESID 168 (R): C 176.880 176.880 174.746 2.134 RESID 168 (R): CA 56.163 56.163 56.622 -0.459 RESID 168 (R): CB 29.209 29.209 31.437 -2.228 RESID 168 (R): H 7.967 7.967 8.454 -0.487 RESID 169 (K): N 120.917 120.917 119.648 1.269 RESID 169 (K): C 177.640 177.640 175.370 2.270 RESID 169 (K): CA 56.697 56.697 55.881 0.816 RESID 169 (K): CB 31.462 31.462 33.610 -2.148 RESID 169 (K): H 8.011 8.011 7.987 0.024 RESID 170 (G): N 109.155 109.155 107.377 1.778 RESID 170 (G): C 174.479 174.479 173.960 0.519 RESID 170 (G): CA 45.064 45.064 44.776 0.288 RESID 170 (G): H 8.329 8.329 8.308 0.021 RESID 171 (Q): N 119.292 119.292 117.820 1.472 RESID 171 (Q): C 176.463 176.463 174.734 1.729 RESID 171 (Q): CA 55.666 55.666 56.507 -0.841 RESID 171 (Q): CB 28.199 28.199 28.808 -0.609 RESID 171 (Q): H 8.035 8.035 8.288 -0.253 RESID 172 (E): N 121.703 121.703 119.837 1.866 RESID 172 (E): C 176.414 176.414 175.014 1.400 RESID 172 (E): CA 56.341 56.341 56.406 -0.065 RESID 172 (E): CB 28.821 28.821 30.297 -1.476 RESID 172 (E): H 8.405 8.405 8.524 -0.119 RESID 173 (R): N 121.852 121.852 119.600 2.252 RESID 173 (R): C 176.365 176.365 176.155 0.210 RESID 173 (R): CA 56.199 56.199 55.479 0.720 RESID 173 (R): CB 29.131 29.131 31.525 -2.394 RESID 173 (R): H 8.335 8.335 7.971 0.364 RESID 174 (L): N 122.640 122.640 118.419 4.221 RESID 174 (L): C 176.523 176.523 177.473 -0.950 RESID 174 (L): CA 54.768 54.768 55.709 -0.941 RESID 174 (L): CB 40.784 40.784 42.601 -1.817 RESID 174 (L): H 8.082 8.082 8.130 -0.049 RESID 175 (E): N 125.909 125.909 118.153 7.756 RESID 175 (E): C 181.029 181.029 175.471 5.558 RESID 175 (E): CA 57.398 57.398 57.021 0.377 RESID 175 (E): CB 30.050 30.050 30.532 -0.482 RESID 175 (E): H 7.785 7.785 8.599 -0.814 N HA C CA CB H RESID 5 (M): 1.728 ----- -1.061 -2.193 -0.581 -0.087 RESID 6 (S): 0.384 ----- -0.621 -2.524 0.057 -0.120 RESID 7 (Q): 0.498 ----- -1.131 -2.638 -0.632 0.449 RESID 8 (S): 2.147 ----- -0.133 -2.055 -0.850 0.036 RESID 9 (N): 1.483 ----- 0.024 -0.953 -1.669 0.695 RESID 10 (R): -1.197 ----- -0.911 -0.285 -2.227 -0.632 RESID 11 (E): -2.449 ----- 1.193 -0.332 -1.575 -0.569 RESID 12 (L): -1.982 ----- 0.432 -0.724 -1.105 -0.377 RESID 13 (V): -0.857 ----- -0.295 1.137 -0.751 -0.002 RESID 14 (V): -3.386 ----- 1.039 -0.087 -1.228 0.498 RESID 15 (D): -0.940 ----- -0.609 0.610 1.319 -0.649 RESID 16 (F): -1.663 ----- 0.691 2.212 0.044 0.198 RESID 17 (L): -2.504 ----- 0.681 -0.222 -1.518 0.658 RESID 18 (S): -1.708 ----- 0.596 0.551 -0.231 0.448 RESID 19 (Y): 0.990 ----- 0.893 -1.883 -1.849 -0.819 RESID 20 (K): -1.015 ----- 1.627 -2.693 -4.285 0.212 RESID 21 (L): -1.981 ----- 1.017 0.019 -2.298 0.785 RESID 22 (S): 4.099 ----- 3.397 1.025 ----- 0.462 RESID 23 (Q): 0.309 ----- -0.535 -0.442 -0.745 -0.680 RESID 24 (K): -0.712 ----- -1.178 -3.235 -2.361 -0.663 RESID 25 (G): -0.873 ----- 0.263 0.146 ----- -0.356 RESID 26 (Y): -0.885 ----- 0.476 -1.160 1.622 0.046 RESID 27 (S): -2.589 ----- -0.599 1.415 -1.373 -0.013 RESID 28 (W): 2.810 ----- -0.312 -0.489 0.442 0.010 RESID 29 (S): 0.271 ----- 0.934 0.796 -0.845 -0.270 RESID 30 (Q): -0.239 ----- -1.302 0.420 -3.110 -0.441 RESID 31 (F): -2.979 ----- -0.191 -2.515 0.669 -1.040 RESID 32 (S): -0.651 ----- 0.230 0.224 -1.675 -0.148 RESID 33 (D): 2.605 ----- 0.974 -0.535 -0.337 -0.179 RESID 34 (V): 0.770 ----- 0.493 -1.101 -0.637 0.087 RESID 35 (E): 5.189 ----- 1.288 0.180 -4.173 0.803 RESID 36 (E): 3.112 ----- 0.853 -0.471 -2.035 -0.416 RESID 37 (N): 2.567 ----- 1.342 -1.552 -0.997 0.100 RESID 38 (R): 2.305 ----- 1.385 -0.910 -3.249 -0.336 RESID 39 (T): 1.335 ----- -0.274 -0.418 -0.492 -0.213 RESID 40 (E): 2.957 ----- 0.651 -0.855 -0.386 0.435 RESID 41 (A): 2.022 ----- 0.453 -1.962 -0.627 -0.061 RESID 43 (E): -3.836 ----- 2.333 -0.902 -1.331 -0.237 RESID 44 (G): 0.715 ----- 0.811 -0.669 ----- 0.162 RESID 45 (T): -0.985 ----- 0.183 -0.002 -0.106 0.138 RESID 46 (E): 2.033 ----- 1.600 0.744 -2.027 0.403 RESID 47 (S): 1.063 ----- 1.324 0.418 -1.151 0.384 RESID 48 (E): -1.074 ----- 0.617 -0.564 -1.201 -0.749 RESID 49 (A): -1.207 ----- 1.644 -0.708 -0.726 0.125 RESID 50 (V): 1.194 ----- -0.312 0.081 -0.585 -0.092 RESID 51 (K): -2.801 ----- 0.458 -0.613 -1.030 -0.178 RESID 52 (Q): -1.780 ----- -0.322 -0.475 -2.040 0.044 RESID 53 (A): -2.400 ----- 0.596 -0.100 -0.663 0.010 RESID 54 (L): 1.614 ----- 1.416 1.728 -0.670 0.688 RESID 55 (R): -1.485 ----- 0.635 0.924 -1.418 0.264 RESID 56 (E): -1.705 ----- 1.498 0.140 -0.807 -0.459 RESID 57 (A): 0.698 ----- 2.109 -0.196 -0.302 1.290 RESID 58 (G): 1.973 ----- -0.708 -0.206 ----- 0.815 RESID 59 (D): 0.093 ----- 0.761 -0.041 -1.603 -0.338 RESID 60 (E): -0.579 ----- -0.268 -0.204 -1.487 0.362 RESID 61 (F): 1.543 ----- -1.562 -0.338 -0.526 0.334 RESID 62 (E): -3.640 ----- -0.687 -1.174 -1.987 -0.495 RESID 63 (L): -3.086 ----- -0.799 -1.440 -0.847 -0.598 RESID 64 (R): -1.375 ----- -0.267 -1.087 -1.333 -0.043 RESID 65 (Y): -0.245 ----- 0.473 -0.276 -3.243 -0.025 RESID 66 (R): -2.275 ----- 0.598 -1.201 -1.494 -0.572 RESID 67 (R): 0.637 ----- -0.241 -1.985 -1.538 -0.096 RESID 68 (A): 0.387 ----- 1.254 -0.139 -0.520 0.509 RESID 69 (F): -4.192 ----- 0.257 -3.674 -1.445 0.821 RESID 70 (S): 1.235 ----- 1.251 -0.520 -1.430 0.362 RESID 71 (D): -1.318 ----- 0.043 -0.580 -1.099 0.407 RESID 72 (L): 0.299 ----- 0.525 -0.859 -0.249 -0.737 RESID 73 (T): -4.591 ----- 0.646 -1.323 -0.777 0.675 RESID 74 (S): -0.712 ----- -0.309 -1.253 -0.368 -0.841 RESID 75 (Q): -0.950 ----- -1.128 -0.993 -1.269 0.035 RESID 76 (L): -1.225 ----- -3.517 -1.843 0.352 -0.553 RESID 77 (H): 4.887 ----- 0.500 -2.318 -0.314 0.322 RESID 78 (I): -3.470 ----- -0.881 -1.412 -0.428 0.344 RESID 79 (T): -6.345 ----- 2.022 -0.675 -0.109 -0.320 RESID 84 (Y): 2.164 ----- -0.794 -0.544 -0.407 0.253 RESID 85 (Q): -4.340 ----- -0.076 -0.421 -1.191 0.992 RESID 86 (S): -2.146 ----- 1.501 0.913 0.288 -0.979 RESID 88 (E): -0.345 ----- -1.811 -1.321 -0.529 0.475 RESID 89 (Q): -4.556 ----- 0.213 -0.661 -1.465 -0.319 RESID 90 (V): -1.821 ----- 0.463 0.024 -0.552 -0.535 RESID 91 (V): -0.682 ----- -0.233 -0.816 -0.815 -0.327 RESID 92 (N): -0.490 ----- 2.222 -1.319 -2.839 -0.028 RESID 93 (E): 0.737 ----- 0.274 -0.331 -2.401 -0.656 RESID 94 (L): 0.116 ----- -0.142 0.540 -1.174 -1.043 RESID 95 (F): -6.106 ----- -1.034 -2.351 -0.524 -0.815 RESID 96 (R): 5.228 ----- -0.122 0.862 -1.406 -0.819 RESID 97 (D): 0.319 ----- -0.518 -1.333 -1.815 0.716 RESID 98 (G): 3.581 ----- 1.256 -1.498 ----- -0.146 RESID 99 (V): 0.448 ----- 0.279 2.045 -2.774 0.302 RESID 100 (N): -4.596 ----- -0.869 -4.784 1.547 -2.228 RESID 101 (W): -2.399 ----- 1.906 1.355 0.995 0.194 RESID 102 (G): -0.669 ----- 3.030 2.646 ----- 1.903 RESID 103 (R): 0.013 ----- -0.203 -0.291 0.478 0.234 RESID 104 (I): 1.399 ----- 0.642 1.858 -1.786 -0.281 RESID 105 (V): 3.292 ----- 0.247 1.339 -0.091 0.601 RESID 106 (A): -0.519 ----- -1.226 0.657 -1.016 -0.092 RESID 107 (F): -0.969 ----- -0.816 0.109 -1.857 0.277 RESID 108 (F): -0.181 ----- 0.721 1.066 -3.938 -0.588 RESID 109 (S): -1.818 ----- 1.357 2.483 ----- 0.627 RESID 110 (F): -0.575 ----- -0.476 0.380 -1.536 0.703 RESID 111 (G): -0.305 ----- 1.197 1.165 ----- -0.609 RESID 112 (G): -1.838 ----- -0.614 1.137 ----- 0.813 RESID 113 (A): 0.079 ----- 2.134 0.189 -0.549 0.665 RESID 114 (L): -0.403 ----- 2.075 -0.401 -0.711 0.586 RESID 115 (C): 1.334 ----- -0.437 -0.431 -1.151 -0.315 RESID 116 (V): -1.429 ----- 0.363 0.694 -0.824 0.008 RESID 117 (E): -0.746 ----- -0.166 -0.548 -1.438 0.151 RESID 118 (S): -2.643 ----- -0.987 0.723 -2.009 0.186 RESID 119 (V): -0.169 ----- 1.695 -0.176 -1.000 -0.415 RESID 120 (D): 3.755 ----- 0.803 0.604 -1.173 0.441 RESID 121 (K): -3.002 ----- -0.306 -1.307 -2.033 0.271 RESID 122 (E): 0.713 ----- -0.360 -0.719 -1.405 -0.152 RESID 124 (Q): -2.254 ----- 0.487 0.721 -1.510 0.162 RESID 125 (V): -2.764 ----- -0.968 -1.999 -1.303 -0.031 RESID 126 (L): 2.383 ----- 0.092 -1.091 -1.309 0.053 RESID 127 (V): -3.369 ----- -0.676 -0.335 -1.345 -0.087 RESID 128 (S): -3.794 ----- 0.467 -0.788 -1.240 0.491 RESID 129 (R): 1.336 ----- -2.802 -0.895 -1.980 -1.220 RESID 130 (I): -2.241 ----- 0.439 -0.826 -0.745 -0.337 RESID 131 (A): -2.836 ----- 0.290 -0.188 -0.911 -0.716 RESID 132 (A): -1.530 ----- 1.780 -0.195 -2.116 -0.646 RESID 133 (W): -0.495 ----- 1.362 -2.823 -2.773 0.329 RESID 134 (M): 1.193 ----- 0.333 0.572 1.030 0.174 RESID 135 (A): -1.879 ----- -0.369 0.265 -2.071 -0.034 RESID 136 (T): 1.786 ----- -1.337 0.370 -0.270 0.376 RESID 137 (Y): 0.924 ----- 1.419 1.331 0.319 1.237 RESID 138 (L): -1.236 ----- 0.431 0.583 -0.614 0.675 RESID 139 (N): 1.539 ----- -0.825 0.895 0.732 0.335 RESID 140 (D): -4.596 ----- 0.800 -0.966 -1.454 0.481 RESID 141 (H): 0.195 ----- -0.454 -0.150 -0.233 0.849 RESID 142 (L): -5.925 ----- -1.322 -2.719 0.274 -1.007 RESID 143 (E): 1.197 ----- -1.676 -0.324 -2.123 0.764 RESID 145 (W): -2.206 ----- 2.040 2.067 -2.078 -1.315 RESID 146 (I): 10.544 ----- 1.872 4.191 -1.089 0.713 RESID 147 (Q): -5.488 ----- 1.633 -1.171 -1.631 0.159 RESID 148 (E): -1.265 ----- -0.750 -2.877 -1.185 -0.732 RESID 149 (N): 3.916 ----- -2.695 -0.037 -1.750 -0.999 RESID 150 (G): -1.930 ----- 1.796 0.123 ----- -0.859 RESID 151 (G): -0.655 ----- -1.682 -1.373 ----- 0.978 RESID 152 (W): -4.365 ----- 0.458 -2.280 -1.152 -0.601 RESID 153 (D): 0.384 ----- 1.437 -0.877 -1.868 0.308 RESID 154 (T): 2.483 ----- -0.733 0.296 -0.653 -0.088 RESID 155 (F): -0.132 ----- -0.979 0.118 -1.590 -1.997 RESID 156 (V): -0.249 ----- 0.778 0.768 -0.372 -0.133 RESID 157 (E): -0.510 ----- 0.146 -0.087 -1.810 -0.554 RESID 158 (L): -1.360 ----- 1.641 1.174 -0.258 -0.449 RESID 159 (Y): -2.507 ----- 1.102 0.097 1.278 0.513 RESID 160 (G): 0.254 ----- -0.361 -0.497 ----- -0.293 RESID 161 (N): 2.243 ----- 0.639 -1.371 0.344 0.170 RESID 162 (N): -1.278 ----- 1.062 -0.772 1.364 -0.373 RESID 163 (A): -2.172 ----- 0.698 0.449 -1.645 -0.393 RESID 164 (A): -0.149 ----- -1.015 -1.562 -0.984 -0.517 RESID 165 (A): 2.068 ----- 1.476 -0.911 -0.564 -0.147 RESID 166 (E): 1.964 ----- 0.918 0.440 -1.318 0.152 RESID 167 (S): -0.102 ----- -0.188 -1.389 -1.556 -0.076 RESID 168 (R): 4.398 ----- 2.134 -0.459 -2.228 -0.487 RESID 169 (K): 1.269 ----- 2.270 0.816 -2.148 0.024 RESID 170 (G): 1.778 ----- 0.519 0.288 ----- 0.021 RESID 171 (Q): 1.472 ----- 1.729 -0.841 -0.609 -0.253 RESID 172 (E): 1.866 ----- 1.400 -0.065 -1.476 -0.119 RESID 173 (R): 2.252 ----- 0.210 0.720 -2.394 0.364 RESID 174 (L): 4.221 ----- -0.950 -0.941 -1.817 -0.049 RESID 175 (E): 7.756 ----- 5.558 0.377 -0.482 -0.814 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 164 Average Difference: 0.251 +/- 2.532 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: 1.235 ppm Count: 164 Average Difference: -0.329 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 164 Average Difference: 0.380 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 151 Average Difference: 1.075 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 164 Average Difference: 0.037 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.046 0.740 RESID 4 (A): C 178.272 178.272 178.582 -0.310 RESID 4 (A): CA 52.566 52.566 54.713 -2.147 RESID 4 (A): CB 18.234 18.234 18.847 -0.613 RESID 4 (A): H 8.414 8.414 8.664 -0.250 RESID 5 (M): N 119.681 119.681 117.098 2.583 RESID 5 (M): C 176.929 176.929 176.680 0.249 RESID 5 (M): CA 55.594 55.594 54.495 1.099 RESID 5 (M): CB 31.540 31.540 31.352 0.188 RESID 5 (M): H 8.336 8.336 8.105 0.231 RESID 6 (S): N 116.162 116.162 117.213 -1.051 RESID 6 (S): C 175.924 175.924 176.351 -0.427 RESID 6 (S): CA 59.009 59.009 61.030 -2.021 RESID 6 (S): CB 62.537 62.537 63.166 -0.630 RESID 6 (S): H 8.272 8.272 7.704 0.568 RESID 7 (Q): N 122.263 122.263 120.016 2.247 RESID 7 (Q): C 177.027 177.027 177.568 -0.541 RESID 7 (Q): CA 56.270 56.270 58.464 -2.194 RESID 7 (Q): CB 27.739 27.739 28.668 -0.929 RESID 7 (Q): H 8.314 8.314 8.612 -0.298 RESID 8 (S): N 116.625 116.625 116.720 -0.095 RESID 8 (S): C 176.457 176.457 176.099 0.358 RESID 8 (S): CA 59.650 59.650 61.251 -1.601 RESID 8 (S): CB 62.226 62.226 62.795 -0.569 RESID 8 (S): H 8.333 8.333 8.167 0.166 RESID 9 (N): N 121.307 121.307 119.210 2.097 RESID 9 (N): C 177.419 177.419 177.380 0.039 RESID 9 (N): CA 55.487 55.487 56.368 -0.881 RESID 9 (N): CB 37.133 37.133 37.999 -0.866 RESID 9 (N): H 8.611 8.611 7.885 0.726 RESID 10 (R): N 119.830 119.830 120.857 -1.027 RESID 10 (R): C 177.615 177.615 178.549 -0.934 RESID 10 (R): CA 59.258 59.258 59.717 -0.459 RESID 10 (R): CB 28.199 28.199 30.291 -2.092 RESID 10 (R): H 7.996 7.996 7.473 0.523 RESID 11 (E): N 117.270 117.270 120.075 -2.805 RESID 11 (E): C 179.649 179.649 178.713 0.936 RESID 11 (E): CA 59.009 59.009 59.511 -0.502 RESID 11 (E): CB 28.121 28.121 29.298 -1.177 RESID 11 (E): H 7.885 7.885 8.266 -0.381 RESID 12 (L): N 119.900 119.900 120.942 -1.042 RESID 12 (L): C 178.473 178.473 178.491 -0.018 RESID 12 (L): CA 57.693 57.693 57.915 -0.222 RESID 12 (L): CB 40.629 40.629 41.591 -0.962 RESID 12 (L): H 7.691 7.691 7.977 -0.286 RESID 13 (V): N 117.320 117.320 118.541 -1.221 RESID 13 (V): C 177.272 177.272 178.251 -0.979 RESID 13 (V): CA 67.156 67.156 66.577 0.579 RESID 13 (V): CB 31.229 31.229 30.966 0.263 RESID 13 (V): H 7.629 7.629 7.578 0.051 RESID 14 (V): N 116.659 116.659 120.712 -4.053 RESID 14 (V): C 178.718 178.718 177.956 0.762 RESID 14 (V): CA 66.516 66.516 66.700 -0.184 RESID 14 (V): CB 30.374 30.374 31.307 -0.933 RESID 14 (V): H 8.210 8.210 7.816 0.394 RESID 15 (D): N 120.374 120.374 121.520 -1.146 RESID 15 (D): C 177.557 177.557 178.545 -0.988 RESID 15 (D): CA 58.476 58.476 57.897 0.579 RESID 15 (D): CB 42.553 42.553 40.695 1.858 RESID 15 (D): H 7.967 7.967 8.589 -0.622 RESID 16 (F): N 119.864 119.864 121.456 -1.592 RESID 16 (F): C 178.252 178.252 177.542 0.710 RESID 16 (F): CA 62.780 62.780 61.675 1.105 RESID 16 (F): CB 39.060 39.060 39.143 -0.083 RESID 16 (F): H 8.228 8.228 7.898 0.330 RESID 17 (L): N 116.312 116.312 120.047 -3.735 RESID 17 (L): C 179.649 179.649 178.805 0.844 RESID 17 (L): CA 57.764 57.764 58.838 -1.074 RESID 17 (L): CB 40.085 40.085 41.684 -1.599 RESID 17 (L): H 8.766 8.766 8.342 0.424 RESID 18 (S): N 113.715 113.715 114.698 -0.983 RESID 18 (S): C 177.362 177.362 176.363 0.999 RESID 18 (S): CA 61.948 61.948 61.395 0.553 RESID 18 (S): CB 63.003 63.003 63.121 -0.118 RESID 18 (S): H 8.384 8.384 8.420 -0.036 RESID 19 (Y): N 124.570 124.570 122.931 1.639 RESID 19 (Y): C 178.415 178.415 177.760 0.655 RESID 19 (Y): CA 59.764 59.764 61.997 -2.233 RESID 19 (Y): CB 37.016 37.016 38.689 -1.673 RESID 19 (Y): H 8.155 8.155 8.672 -0.517 RESID 20 (K): N 119.739 119.739 120.270 -0.531 RESID 20 (K): C 180.456 180.456 179.274 1.182 RESID 20 (K): CA 56.488 56.488 59.391 -2.903 RESID 20 (K): CB 28.159 28.159 32.378 -4.219 RESID 20 (K): H 8.224 8.224 8.204 0.020 RESID 21 (L): N 118.092 118.092 120.036 -1.944 RESID 21 (L): C 179.989 179.989 178.731 1.258 RESID 21 (L): CA 58.126 58.126 58.358 -0.231 RESID 21 (L): CB 39.608 39.608 42.119 -2.511 RESID 21 (L): H 8.586 8.586 8.253 0.333 RESID 22 (S): N 117.304 117.304 113.714 3.590 RESID 22 (S): C 180.152 180.152 177.202 2.950 RESID 22 (S): CA 61.287 61.287 61.098 0.189 RESID 22 (S): H 8.266 8.266 7.779 0.487 RESID 23 (Q): N 122.497 122.497 121.648 0.849 RESID 23 (Q): C 177.297 177.297 178.065 -0.768 RESID 23 (Q): CA 57.942 57.942 57.993 -0.051 RESID 23 (Q): CB 27.811 27.811 28.146 -0.335 RESID 23 (Q): H 7.571 7.571 8.333 -0.762 RESID 24 (K): N 116.038 116.038 116.922 -0.884 RESID 24 (K): C 175.704 175.704 177.058 -1.354 RESID 24 (K): CA 53.495 53.495 56.467 -2.972 RESID 24 (K): CB 31.229 31.229 33.152 -1.923 RESID 24 (K): H 7.134 7.134 7.700 -0.566 RESID 25 (G): N 105.283 105.283 106.678 -1.395 RESID 25 (G): C 174.013 174.013 173.132 0.881 RESID 25 (G): CA 44.779 44.779 44.888 -0.109 RESID 25 (G): H 7.483 7.483 8.142 -0.659 RESID 26 (Y): N 119.547 119.547 120.030 -0.483 RESID 26 (Y): C 175.122 175.122 173.896 1.226 RESID 26 (Y): CA 55.132 55.132 57.685 -2.553 RESID 26 (Y): CB 40.080 40.080 40.082 -0.002 RESID 26 (Y): H 7.788 7.788 7.655 0.133 RESID 27 (S): N 115.088 115.088 120.204 -5.116 RESID 27 (S): C 174.452 174.452 175.169 -0.717 RESID 27 (S): CA 56.306 56.306 57.440 -1.134 RESID 27 (S): CB 63.921 63.921 64.593 -0.672 RESID 27 (S): H 8.473 8.473 9.202 -0.729 RESID 28 (W): N 127.014 127.014 125.832 1.182 RESID 28 (W): C 177.002 177.002 177.726 -0.724 RESID 28 (W): CA 59.472 59.472 60.320 -0.848 RESID 28 (W): CB 29.830 29.830 29.093 0.737 RESID 28 (W): H 8.897 8.897 8.864 0.033 RESID 29 (S): N 112.044 112.044 112.957 -0.913 RESID 29 (S): C 175.106 175.106 175.963 -0.857 RESID 29 (S): CA 59.472 59.472 60.597 -1.125 RESID 29 (S): CB 62.226 62.226 62.936 -0.710 RESID 29 (S): H 8.129 8.129 8.296 -0.167 RESID 30 (Q): N 119.160 119.160 119.590 -0.430 RESID 30 (Q): C 176.218 176.218 176.822 -0.604 RESID 30 (Q): CA 56.412 56.412 55.676 0.736 RESID 30 (Q): CB 27.578 27.578 30.305 -2.727 RESID 30 (Q): H 7.370 7.370 7.692 -0.322 RESID 31 (F): N 116.277 116.277 118.656 -2.379 RESID 31 (F): C 175.217 175.217 173.908 1.309 RESID 31 (F): CA 56.234 56.234 59.400 -3.166 RESID 31 (F): CB 39.066 39.066 37.353 1.713 RESID 31 (F): H 7.248 7.248 8.762 -1.514 RESID 32 (S): N 113.683 113.683 112.106 1.577 RESID 32 (S): C 173.793 173.793 172.133 1.660 RESID 32 (S): CA 57.124 57.124 55.563 1.561 RESID 32 (S): CB 63.081 63.081 65.050 -1.969 RESID 32 (S): H 7.242 7.242 7.204 0.038 RESID 33 (D): N 122.195 122.195 119.762 2.433 RESID 33 (D): C 176.394 176.394 177.237 -0.843 RESID 33 (D): CA 53.748 53.748 54.090 -0.342 RESID 33 (D): CB 40.398 40.398 41.278 -0.880 RESID 33 (D): H 8.257 8.257 8.405 -0.148 RESID 34 (V): N 118.913 118.913 119.545 -0.632 RESID 34 (V): C 176.328 176.328 176.081 0.247 RESID 34 (V): CA 61.891 61.891 64.459 -2.568 RESID 34 (V): CB 32.015 32.015 31.737 0.278 RESID 34 (V): H 7.852 7.852 7.423 0.429 RESID 35 (E): N 124.205 124.205 116.553 7.652 RESID 35 (E): C 176.586 176.586 175.303 1.283 RESID 35 (E): CA 56.057 56.057 57.385 -1.328 RESID 35 (E): CB 28.898 28.898 28.512 0.386 RESID 35 (E): H 8.401 8.401 8.232 0.169 RESID 36 (E): N 121.670 121.670 119.628 2.042 RESID 36 (E): C 176.218 176.218 175.602 0.616 RESID 36 (E): CA 55.988 55.988 55.634 0.354 RESID 36 (E): CB 29.442 29.442 29.530 -0.088 RESID 36 (E): H 8.239 8.239 8.519 -0.280 RESID 37 (N): N 119.252 119.252 119.070 0.182 RESID 37 (N): C 175.003 175.003 175.149 -0.146 RESID 37 (N): CA 52.655 52.655 53.361 -0.706 RESID 37 (N): CB 38.212 38.212 39.351 -1.139 RESID 37 (N): H 8.412 8.412 8.384 0.028 RESID 38 (R): N 121.622 121.622 119.499 2.123 RESID 38 (R): C 176.610 176.610 174.753 1.857 RESID 38 (R): CA 55.364 55.364 56.596 -1.232 RESID 38 (R): CB 29.419 29.419 30.727 -1.308 RESID 38 (R): H 8.227 8.227 8.505 -0.278 RESID 39 (T): N 115.681 115.681 116.088 -0.407 RESID 39 (T): C 174.500 174.500 174.554 -0.054 RESID 39 (T): CA 61.606 61.606 62.023 -0.417 RESID 39 (T): CB 69.163 69.163 69.845 -0.682 RESID 39 (T): H 8.173 8.173 8.051 0.122 RESID 40 (E): N 122.708 122.708 121.160 1.548 RESID 40 (E): C 175.728 175.728 174.874 0.854 RESID 40 (E): CA 55.772 55.772 56.484 -0.712 RESID 40 (E): CB 29.054 29.054 29.046 0.008 RESID 40 (E): H 8.298 8.298 8.400 -0.102 RESID 41 (A): N 125.922 125.922 123.314 2.608 RESID 41 (A): C 175.557 175.557 175.894 -0.337 RESID 41 (A): CA 49.973 49.973 50.818 -0.845 RESID 41 (A): CB 17.245 17.245 18.892 -1.647 RESID 41 (A): H 8.212 8.212 8.012 0.200 RESID 43 (E): N 120.783 120.783 120.392 0.391 RESID 43 (E): C 177.174 177.174 176.783 0.391 RESID 43 (E): CA 56.341 56.341 55.820 0.521 RESID 43 (E): CB 29.287 29.287 29.459 -0.172 RESID 43 (E): H 8.519 8.519 8.706 -0.187 RESID 44 (G): N 110.022 110.022 109.193 0.829 RESID 44 (G): C 174.773 174.773 174.630 0.143 RESID 44 (G): CA 45.028 45.028 45.302 -0.274 RESID 44 (G): H 8.429 8.429 7.719 0.710 RESID 45 (T): N 112.790 112.790 108.397 4.393 RESID 45 (T): C 175.726 175.726 174.226 1.500 RESID 45 (T): CA 61.987 61.987 63.416 -1.429 RESID 45 (T): CB 69.304 69.304 67.881 1.423 RESID 45 (T): H 8.125 8.125 8.252 -0.127 RESID 46 (E): N 122.752 122.752 119.649 3.103 RESID 46 (E): C 177.419 177.419 175.635 1.784 RESID 46 (E): CA 57.231 57.231 56.290 0.941 RESID 46 (E): CB 28.199 28.199 29.697 -1.498 RESID 46 (E): H 8.765 8.765 8.527 0.238 RESID 47 (S): N 114.895 114.895 110.450 4.445 RESID 47 (S): C 175.826 175.826 175.078 0.748 RESID 47 (S): CA 58.582 58.582 57.791 0.791 RESID 47 (S): CB 62.537 62.537 64.018 -1.481 RESID 47 (S): H 8.355 8.355 7.795 0.560 RESID 48 (E): N 122.429 122.429 122.137 0.292 RESID 48 (E): C 178.099 178.099 177.321 0.778 RESID 48 (E): CA 58.618 58.618 59.192 -0.574 RESID 48 (E): CB 28.475 28.475 28.793 -0.318 RESID 48 (E): H 8.139 8.139 8.472 -0.333 RESID 49 (A): N 120.374 120.374 122.494 -2.120 RESID 49 (A): C 180.843 180.843 179.147 1.696 RESID 49 (A): CA 54.483 54.483 54.449 0.034 RESID 49 (A): CB 17.435 17.435 18.236 -0.801 RESID 49 (A): H 8.079 8.079 8.055 0.024 RESID 50 (V): N 118.599 118.599 118.912 -0.313 RESID 50 (V): C 176.921 176.921 177.355 -0.434 RESID 50 (V): CA 65.560 65.560 65.112 0.448 RESID 50 (V): CB 30.297 30.297 31.690 -1.393 RESID 50 (V): H 7.419 7.419 8.031 -0.612 RESID 51 (K): N 117.469 117.469 120.329 -2.860 RESID 51 (K): C 179.061 179.061 178.975 0.086 RESID 51 (K): CA 59.223 59.223 59.689 -0.466 RESID 51 (K): CB 30.996 30.996 31.890 -0.894 RESID 51 (K): H 7.359 7.359 7.571 -0.212 RESID 52 (Q): N 115.930 115.930 118.313 -2.383 RESID 52 (Q): C 177.713 177.713 178.129 -0.416 RESID 52 (Q): CA 58.476 58.476 58.752 -0.276 RESID 52 (Q): CB 26.568 26.568 28.191 -1.623 RESID 52 (Q): H 8.025 8.025 7.892 0.133 RESID 53 (A): N 119.782 119.782 122.122 -2.340 RESID 53 (A): C 180.008 180.008 179.348 0.660 RESID 53 (A): CA 54.385 54.385 54.884 -0.499 RESID 53 (A): CB 17.515 17.515 18.501 -0.986 RESID 53 (A): H 7.655 7.655 7.837 -0.182 RESID 54 (L): N 120.443 120.443 119.471 0.972 RESID 54 (L): C 179.330 179.330 178.646 0.684 RESID 54 (L): CA 58.013 58.013 57.202 0.812 RESID 54 (L): CB 40.862 40.862 42.261 -1.399 RESID 54 (L): H 8.419 8.419 8.192 0.227 RESID 55 (R): N 118.423 118.423 120.597 -2.174 RESID 55 (R): C 178.767 178.767 178.409 0.358 RESID 55 (R): CA 60.397 60.397 59.483 0.914 RESID 55 (R): CB 28.743 28.743 29.796 -1.053 RESID 55 (R): H 8.062 8.062 8.182 -0.120 RESID 56 (E): N 115.988 115.988 118.776 -2.788 RESID 56 (E): C 180.090 180.090 178.242 1.848 RESID 56 (E): CA 58.760 58.760 59.518 -0.758 RESID 56 (E): CB 28.354 28.354 29.850 -1.496 RESID 56 (E): H 7.772 7.772 8.538 -0.766 RESID 57 (A): N 122.837 122.837 120.881 1.956 RESID 57 (A): C 181.861 181.861 180.096 1.765 RESID 57 (A): CA 54.634 54.634 54.749 -0.115 RESID 57 (A): CB 18.473 18.473 18.360 0.112 RESID 57 (A): H 8.774 8.774 7.668 1.106 RESID 58 (G): N 108.409 108.409 106.654 1.755 RESID 58 (G): C 175.331 175.331 175.986 -0.655 RESID 58 (G): CA 46.668 46.668 46.831 -0.163 RESID 58 (G): H 9.073 9.073 8.469 0.604 RESID 59 (D): N 122.074 122.074 122.150 -0.076 RESID 59 (D): C 179.023 179.023 178.414 0.609 RESID 59 (D): CA 57.302 57.302 57.581 -0.280 RESID 59 (D): CB 38.842 38.842 41.218 -2.377 RESID 59 (D): H 8.049 8.049 8.273 -0.224 RESID 60 (E): N 120.131 120.131 119.661 0.470 RESID 60 (E): C 178.522 178.522 179.076 -0.554 RESID 60 (E): CA 59.009 59.009 59.394 -0.385 RESID 60 (E): CB 28.199 28.199 29.728 -1.529 RESID 60 (E): H 8.136 8.136 8.324 -0.188 RESID 61 (F): N 121.309 121.309 120.653 0.656 RESID 61 (F): C 176.904 176.904 177.749 -0.845 RESID 61 (F): CA 61.322 61.322 61.379 -0.057 RESID 61 (F): CB 38.609 38.609 39.616 -1.007 RESID 61 (F): H 8.523 8.523 8.240 0.283 RESID 62 (E): N 115.971 115.971 120.480 -4.509 RESID 62 (E): C 177.713 177.713 178.289 -0.576 RESID 62 (E): CA 58.191 58.191 59.633 -1.442 RESID 62 (E): CB 28.277 28.277 29.997 -1.720 RESID 62 (E): H 7.969 7.969 8.270 -0.301 RESID 63 (L): N 116.703 116.703 119.054 -2.351 RESID 63 (L): C 178.963 178.963 178.682 0.281 RESID 63 (L): CA 56.412 56.412 56.830 -0.418 RESID 63 (L): CB 41.406 41.406 42.138 -0.732 RESID 63 (L): H 7.347 7.347 8.220 -0.873 RESID 64 (R): N 117.453 117.453 118.511 -1.058 RESID 64 (R): C 177.297 177.297 177.422 -0.125 RESID 64 (R): CA 57.337 57.337 57.661 -0.324 RESID 64 (R): CB 29.597 29.597 31.078 -1.481 RESID 64 (R): H 7.995 7.995 8.215 -0.220 RESID 65 (Y): N 118.956 118.956 120.297 -1.341 RESID 65 (Y): C 175.278 175.278 174.786 0.492 RESID 65 (Y): CA 55.701 55.701 55.650 0.051 RESID 65 (Y): CB 35.986 35.986 39.757 -3.771 RESID 65 (Y): H 7.909 7.909 8.204 -0.295 RESID 66 (R): N 119.438 119.438 120.997 -1.559 RESID 66 (R): C 178.424 178.424 177.960 0.464 RESID 66 (R): CA 58.476 58.476 59.767 -1.291 RESID 66 (R): CB 28.821 28.821 30.088 -1.267 RESID 66 (R): H 7.244 7.244 8.015 -0.771 RESID 67 (R): N 118.936 118.936 120.503 -1.567 RESID 67 (R): C 177.542 177.542 178.026 -0.484 RESID 67 (R): CA 57.444 57.444 58.849 -1.405 RESID 67 (R): CB 28.121 28.121 29.185 -1.064 RESID 67 (R): H 8.417 8.417 8.478 -0.061 RESID 68 (A): N 121.797 121.797 121.390 0.407 RESID 68 (A): C 180.337 180.337 179.811 0.526 RESID 68 (A): CA 54.136 54.136 54.219 -0.083 RESID 68 (A): CB 17.467 17.467 17.700 -0.233 RESID 68 (A): H 7.827 7.827 7.501 0.326 RESID 69 (F): N 115.986 115.986 119.894 -3.908 RESID 69 (F): C 177.468 177.468 177.083 0.385 RESID 69 (F): CA 58.049 58.049 59.335 -1.286 RESID 69 (F): CB 37.599 37.599 38.887 -1.288 RESID 69 (F): H 8.517 8.517 8.327 0.190 RESID 70 (S): N 116.526 116.526 114.996 1.530 RESID 70 (S): C 177.640 177.640 176.461 1.179 RESID 70 (S): CA 61.073 61.073 61.124 -0.051 RESID 70 (S): CB 61.993 61.993 62.665 -0.672 RESID 70 (S): H 8.152 8.152 8.053 0.099 RESID 71 (D): N 121.181 121.181 122.129 -0.948 RESID 71 (D): C 178.546 178.546 178.156 0.390 RESID 71 (D): CA 56.448 56.448 57.160 -0.712 RESID 71 (D): CB 39.231 39.231 40.869 -1.638 RESID 71 (D): H 8.356 8.356 7.707 0.649 RESID 72 (L): N 120.747 120.747 120.487 0.260 RESID 72 (L): C 178.963 178.963 178.334 0.629 RESID 72 (L): CA 57.444 57.444 58.510 -1.065 RESID 72 (L): CB 41.017 41.017 42.170 -1.153 RESID 72 (L): H 7.738 7.738 7.577 0.161 RESID 73 (T): N 109.432 109.432 114.755 -5.323 RESID 73 (T): C 177.481 177.481 176.937 0.544 RESID 73 (T): CA 65.128 65.128 67.035 -1.907 RESID 73 (T): CB 67.720 67.720 68.445 -0.725 RESID 73 (T): H 8.296 8.296 7.584 0.712 RESID 74 (S): N 115.862 115.862 116.129 -0.267 RESID 74 (S): C 175.361 175.361 175.887 -0.526 RESID 74 (S): CA 60.112 60.112 60.783 -0.672 RESID 74 (S): CB 62.537 62.537 63.014 -0.477 RESID 74 (S): H 7.629 7.629 8.486 -0.857 RESID 75 (Q): N 118.551 118.551 119.908 -1.357 RESID 75 (Q): C 176.316 176.316 177.166 -0.850 RESID 75 (Q): CA 56.804 56.804 57.033 -0.229 RESID 75 (Q): CB 28.277 28.277 29.437 -1.160 RESID 75 (Q): H 7.640 7.640 7.801 -0.161 RESID 76 (L): N 118.313 118.313 120.621 -2.308 RESID 76 (L): C 174.160 174.160 177.099 -2.939 RESID 76 (L): CA 54.740 54.740 56.051 -1.311 RESID 76 (L): CB 42.727 42.727 43.112 -0.385 RESID 76 (L): H 7.411 7.411 7.755 -0.344 RESID 77 (H): N 120.104 120.104 117.792 2.312 RESID 77 (H): C 174.528 174.528 174.158 0.370 RESID 77 (H): CA 54.207 54.207 55.834 -1.627 RESID 77 (H): CB 27.966 27.966 28.108 -0.142 RESID 77 (H): H 8.117 8.117 7.664 0.453 RESID 78 (I): N 122.298 122.298 123.127 -0.829 RESID 78 (I): C 174.240 174.240 174.435 -0.195 RESID 78 (I): CA 61.402 61.402 63.070 -1.668 RESID 78 (I): CB 37.591 37.591 37.944 -0.353 RESID 78 (I): H 8.655 8.655 8.347 0.308 RESID 79 (T): N 116.442 116.442 121.623 -5.181 RESID 79 (T): C 174.291 174.291 173.088 1.203 RESID 79 (T): CA 61.632 61.632 62.777 -1.145 RESID 79 (T): CB 68.704 68.704 68.308 0.396 RESID 79 (T): H 8.245 8.245 8.509 -0.264 RESID 84 (Y): N 120.888 120.888 120.065 0.823 RESID 84 (Y): C 176.708 176.708 177.655 -0.947 RESID 84 (Y): CA 60.432 60.432 60.981 -0.549 RESID 84 (Y): CB 36.745 36.745 37.767 -1.022 RESID 84 (Y): H 8.733 8.733 8.580 0.153 RESID 85 (Q): N 114.530 114.530 119.379 -4.849 RESID 85 (Q): C 178.473 178.473 177.961 0.512 RESID 85 (Q): CA 59.294 59.294 58.999 0.295 RESID 85 (Q): CB 26.801 26.801 27.956 -1.155 RESID 85 (Q): H 8.413 8.413 7.734 0.679 RESID 86 (S): N 114.032 114.032 116.601 -2.569 RESID 86 (S): C 178.473 178.473 176.666 1.807 RESID 86 (S): CA 62.175 62.175 61.608 0.567 RESID 86 (S): CB 63.252 63.252 62.427 0.825 RESID 86 (S): H 7.258 7.258 7.499 -0.241 RESID 88 (E): N 119.386 119.386 119.980 -0.594 RESID 88 (E): C 177.199 177.199 178.620 -1.421 RESID 88 (E): CA 58.582 58.582 60.110 -1.528 RESID 88 (E): CB 28.976 28.976 29.387 -0.411 RESID 88 (E): H 8.534 8.534 8.612 -0.078 RESID 89 (Q): N 114.678 114.678 118.719 -4.041 RESID 89 (Q): C 178.669 178.669 178.776 -0.107 RESID 89 (Q): CA 58.582 58.582 59.037 -0.455 RESID 89 (Q): CB 27.422 27.422 28.535 -1.113 RESID 89 (Q): H 7.500 7.500 7.814 -0.314 RESID 90 (V): N 118.174 118.174 119.383 -1.209 RESID 90 (V): C 178.081 178.081 178.020 0.061 RESID 90 (V): CA 65.555 65.555 65.900 -0.344 RESID 90 (V): CB 30.607 30.607 30.736 -0.129 RESID 90 (V): H 7.017 7.017 7.627 -0.610 RESID 91 (V): N 119.489 119.489 122.023 -2.534 RESID 91 (V): C 177.914 177.914 178.630 -0.716 RESID 91 (V): CA 65.769 65.769 66.795 -1.026 RESID 91 (V): CB 30.291 30.291 31.010 -0.719 RESID 91 (V): H 7.833 7.833 8.919 -1.086 RESID 92 (N): N 117.180 117.180 118.218 -1.038 RESID 92 (N): C 179.110 179.110 178.153 0.957 RESID 92 (N): CA 54.918 54.918 56.091 -1.173 RESID 92 (N): CB 35.968 35.968 38.233 -2.265 RESID 92 (N): H 8.368 8.368 8.622 -0.254 RESID 93 (E): N 118.476 118.476 120.172 -1.696 RESID 93 (E): C 179.355 179.355 179.253 0.102 RESID 93 (E): CA 58.405 58.405 59.320 -0.915 RESID 93 (E): CB 27.733 27.733 30.019 -2.286 RESID 93 (E): H 7.213 7.213 8.008 -0.795 RESID 94 (L): N 120.889 120.889 120.530 0.359 RESID 94 (L): C 178.473 178.473 179.172 -0.699 RESID 94 (L): CA 57.017 57.017 57.181 -0.164 RESID 94 (L): CB 39.930 39.930 41.442 -1.512 RESID 94 (L): H 7.446 7.446 8.413 -0.967 RESID 95 (F): N 112.902 112.902 120.390 -7.488 RESID 95 (F): C 176.586 176.586 176.937 -0.351 RESID 95 (F): CA 57.159 57.159 59.942 -2.783 RESID 95 (F): CB 38.221 38.221 39.140 -0.919 RESID 95 (F): H 6.916 6.916 8.067 -1.151 RESID 96 (R): N 123.729 123.729 119.214 4.515 RESID 96 (R): C 177.272 177.272 177.880 -0.608 RESID 96 (R): CA 59.223 59.223 58.271 0.952 RESID 96 (R): CB 28.432 28.432 30.698 -2.266 RESID 96 (R): H 7.126 7.126 7.916 -0.790 RESID 97 (D): N 116.576 116.576 116.049 0.527 RESID 97 (D): C 175.687 175.687 176.643 -0.956 RESID 97 (D): CA 53.673 53.673 55.581 -1.908 RESID 97 (D): CB 40.045 40.045 42.080 -2.035 RESID 97 (D): H 8.644 8.644 7.927 0.717 RESID 98 (G): N 108.551 108.551 105.989 2.562 RESID 98 (G): C 172.690 172.690 172.339 0.351 RESID 98 (G): CA 43.250 43.250 45.424 -2.174 RESID 98 (G): H 7.463 7.463 7.683 -0.220 RESID 99 (V): N 120.630 120.630 117.052 3.578 RESID 99 (V): C 174.503 174.503 174.208 0.295 RESID 99 (V): CA 62.318 62.318 63.266 -0.948 RESID 99 (V): CB 30.763 30.763 32.827 -2.064 RESID 99 (V): H 8.184 8.184 7.821 0.363 RESID 100 (N): N 115.485 115.485 118.028 -2.543 RESID 100 (N): C 175.239 175.239 175.933 -0.694 RESID 100 (N): CA 51.361 51.361 54.273 -2.912 RESID 100 (N): CB 38.920 38.920 38.850 0.070 RESID 100 (N): H 6.241 6.241 7.470 -1.229 RESID 101 (W): N 118.266 118.266 119.925 -1.659 RESID 101 (W): C 178.301 178.301 176.368 1.933 RESID 101 (W): CA 60.539 60.539 59.357 1.182 RESID 101 (W): CB 29.830 29.830 28.444 1.386 RESID 101 (W): H 8.409 8.409 7.909 0.500 RESID 102 (G): N 106.147 106.147 106.947 -0.800 RESID 102 (G): C 177.640 177.640 175.568 2.072 RESID 102 (G): CA 46.914 46.914 44.630 2.284 RESID 102 (G): H 8.504 8.504 7.938 0.566 RESID 103 (R): N 121.347 121.347 121.388 -0.041 RESID 103 (R): C 177.738 177.738 177.984 -0.246 RESID 103 (R): CA 57.942 57.942 59.106 -1.164 RESID 103 (R): CB 30.219 30.219 30.154 0.065 RESID 103 (R): H 8.099 8.099 8.027 0.072 RESID 104 (I): N 120.930 120.930 119.653 1.277 RESID 104 (I): C 178.197 178.197 177.634 0.563 RESID 104 (I): CA 66.535 66.535 64.688 1.847 RESID 104 (I): CB 36.045 36.045 37.962 -1.917 RESID 104 (I): H 7.690 7.690 8.074 -0.384 RESID 105 (V): N 120.938 120.938 119.923 1.015 RESID 105 (V): C 177.854 177.854 177.195 0.659 RESID 105 (V): CA 67.458 67.458 66.454 1.004 RESID 105 (V): CB 30.374 30.374 30.475 -0.101 RESID 105 (V): H 8.245 8.245 7.430 0.815 RESID 106 (A): N 121.165 121.165 122.119 -0.954 RESID 106 (A): C 178.284 178.284 179.386 -1.102 RESID 106 (A): CA 54.598 54.598 54.836 -0.238 RESID 106 (A): CB 17.515 17.515 18.248 -0.733 RESID 106 (A): H 7.529 7.529 7.875 -0.346 RESID 107 (F): N 119.242 119.242 120.652 -1.410 RESID 107 (F): C 176.390 176.390 177.248 -0.858 RESID 107 (F): CA 60.173 60.173 60.600 -0.427 RESID 107 (F): CB 37.087 37.087 39.016 -1.929 RESID 107 (F): H 7.974 7.974 7.520 0.454 RESID 108 (F): N 120.009 120.009 117.384 2.625 RESID 108 (F): C 177.640 177.640 177.320 0.320 RESID 108 (F): CA 62.424 62.424 60.087 2.337 RESID 108 (F): CB 35.346 35.346 37.844 -2.498 RESID 108 (F): H 7.946 7.946 8.223 -0.277 RESID 109 (S): N 114.631 114.631 117.013 -2.382 RESID 109 (S): C 177.770 177.770 176.098 1.672 RESID 109 (S): CA 63.349 63.349 62.303 1.046 RESID 109 (S): H 8.424 8.424 6.716 1.708 RESID 110 (F): N 124.230 124.230 123.582 0.648 RESID 110 (F): C 176.708 176.708 177.689 -0.981 RESID 110 (F): CA 59.614 59.614 59.459 0.155 RESID 110 (F): CB 37.444 37.444 38.972 -1.528 RESID 110 (F): H 9.052 9.052 8.491 0.561 RESID 111 (G): N 105.893 105.893 106.689 -0.796 RESID 111 (G): C 176.795 176.795 176.055 0.740 RESID 111 (G): CA 47.376 47.376 46.563 0.813 RESID 111 (G): H 7.926 7.926 8.297 -0.371 RESID 112 (G): N 107.410 107.410 109.273 -1.863 RESID 112 (G): C 174.650 174.650 175.520 -0.870 RESID 112 (G): CA 47.305 47.305 46.080 1.225 RESID 112 (G): H 8.799 8.799 8.367 0.432 RESID 113 (A): N 124.313 124.313 125.293 -0.980 RESID 113 (A): C 181.300 181.300 179.332 1.968 RESID 113 (A): CA 54.527 54.527 54.985 -0.458 RESID 113 (A): CB 17.483 17.483 18.578 -1.095 RESID 113 (A): H 8.212 8.212 8.231 -0.019 RESID 114 (L): N 118.878 118.878 118.477 0.401 RESID 114 (L): C 180.286 180.286 178.223 2.063 RESID 114 (L): CA 56.982 56.982 56.992 -0.010 RESID 114 (L): CB 41.017 41.017 41.402 -0.385 RESID 114 (L): H 8.161 8.161 7.870 0.291 RESID 115 (C): N 119.002 119.002 118.313 0.689 RESID 115 (C): C 176.087 176.087 176.312 -0.225 RESID 115 (C): CA 63.944 63.944 63.521 0.423 RESID 115 (C): CB 25.635 25.635 27.264 -1.629 RESID 115 (C): H 8.070 8.070 7.852 0.218 RESID 116 (V): N 118.737 118.737 118.862 -0.125 RESID 116 (V): C 177.494 177.494 178.225 -0.731 RESID 116 (V): CA 66.762 66.762 65.965 0.797 RESID 116 (V): CB 30.763 30.763 30.819 -0.056 RESID 116 (V): H 7.995 7.995 7.684 0.311 RESID 117 (E): N 118.886 118.886 120.939 -2.053 RESID 117 (E): C 178.424 178.424 178.633 -0.209 RESID 117 (E): CA 58.760 58.760 59.751 -0.991 RESID 117 (E): CB 28.054 28.054 29.404 -1.350 RESID 117 (E): H 8.059 8.059 7.891 0.168 RESID 118 (S): N 113.417 113.417 116.204 -2.787 RESID 118 (S): C 175.607 175.607 176.405 -0.798 RESID 118 (S): CA 62.638 62.638 62.193 0.445 RESID 118 (S): CB 61.061 61.061 63.280 -2.219 RESID 118 (S): H 7.626 7.626 8.047 -0.421 RESID 119 (V): N 120.612 120.612 122.119 -1.507 RESID 119 (V): C 179.713 179.713 177.198 2.515 RESID 119 (V): CA 66.225 66.225 65.896 0.329 RESID 119 (V): CB 30.079 30.079 31.699 -1.620 RESID 119 (V): H 7.297 7.297 7.987 -0.690 RESID 120 (D): N 122.546 122.546 119.129 3.417 RESID 120 (D): C 178.057 178.057 177.259 0.798 RESID 120 (D): CA 56.989 56.989 56.367 0.622 RESID 120 (D): CB 39.923 39.923 40.646 -0.723 RESID 120 (D): H 8.264 8.264 7.792 0.472 RESID 121 (K): N 115.636 115.636 118.197 -2.561 RESID 121 (K): C 175.159 175.159 175.584 -0.425 RESID 121 (K): CA 55.260 55.260 55.719 -0.459 RESID 121 (K): CB 30.775 30.775 32.956 -2.181 RESID 121 (K): H 7.558 7.558 7.336 0.222 RESID 122 (E): N 113.915 113.915 118.109 -4.194 RESID 122 (E): C 176.109 176.109 175.552 0.557 RESID 122 (E): CA 57.307 57.307 57.721 -0.414 RESID 122 (E): CB 25.332 25.332 27.979 -2.647 RESID 122 (E): H 7.826 7.826 7.938 -0.112 RESID 124 (Q): N 119.233 119.233 121.239 -2.006 RESID 124 (Q): C 177.640 177.640 176.476 1.164 RESID 124 (Q): CA 59.472 59.472 59.381 0.091 RESID 124 (Q): CB 26.490 26.490 28.345 -1.855 RESID 124 (Q): H 8.626 8.626 8.503 0.123 RESID 125 (V): N 117.011 117.011 116.892 0.119 RESID 125 (V): C 175.826 175.826 176.460 -0.634 RESID 125 (V): CA 63.136 63.136 63.822 -0.686 RESID 125 (V): CB 30.297 30.297 30.636 -0.339 RESID 125 (V): H 7.870 7.870 7.986 -0.116 RESID 126 (L): N 117.058 117.058 118.375 -1.317 RESID 126 (L): C 178.096 178.096 178.147 -0.051 RESID 126 (L): CA 55.085 55.085 57.059 -1.974 RESID 126 (L): CB 40.273 40.273 43.052 -2.779 RESID 126 (L): H 7.747 7.747 7.940 -0.193 RESID 127 (V): N 119.457 119.457 117.808 1.649 RESID 127 (V): C 177.150 177.150 177.344 -0.194 RESID 127 (V): CA 67.156 67.156 65.967 1.189 RESID 127 (V): CB 29.753 29.753 30.715 -0.962 RESID 127 (V): H 7.306 7.306 7.694 -0.388 RESID 128 (S): N 110.647 110.647 117.629 -6.982 RESID 128 (S): C 177.222 177.222 176.685 0.537 RESID 128 (S): CA 60.752 60.752 62.409 -1.657 RESID 128 (S): CB 61.605 61.605 62.877 -1.272 RESID 128 (S): H 8.237 8.237 7.998 0.239 RESID 129 (R): N 123.100 123.100 122.701 0.399 RESID 129 (R): C 175.802 175.802 178.581 -2.779 RESID 129 (R): CA 58.227 58.227 59.079 -0.852 RESID 129 (R): CB 28.199 28.199 30.085 -1.886 RESID 129 (R): H 6.564 6.564 7.930 -1.366 RESID 130 (I): N 118.182 118.182 118.021 0.161 RESID 130 (I): C 178.156 178.156 177.754 0.402 RESID 130 (I): CA 64.346 64.346 65.148 -0.802 RESID 130 (I): CB 36.682 36.682 37.520 -0.838 RESID 130 (I): H 7.955 7.955 7.960 -0.005 RESID 131 (A): N 119.029 119.029 122.810 -3.781 RESID 131 (A): C 179.593 179.593 179.101 0.492 RESID 131 (A): CA 54.598 54.598 54.972 -0.374 RESID 131 (A): CB 17.388 17.388 18.305 -0.916 RESID 131 (A): H 7.582 7.582 8.116 -0.534 RESID 132 (A): N 120.336 120.336 122.089 -1.753 RESID 132 (A): C 181.095 181.095 179.722 1.373 RESID 132 (A): CA 54.598 54.598 54.961 -0.363 RESID 132 (A): CB 16.701 16.701 18.445 -1.744 RESID 132 (A): H 7.224 7.224 7.897 -0.673 RESID 133 (W): N 121.194 121.194 120.469 0.725 RESID 133 (W): C 179.698 179.698 177.883 1.815 RESID 133 (W): CA 57.302 57.302 60.160 -2.857 RESID 133 (W): CB 27.655 27.655 29.944 -2.289 RESID 133 (W): H 8.925 8.925 8.822 0.103 RESID 134 (M): N 116.987 116.987 118.980 -1.993 RESID 134 (M): C 178.277 178.277 177.980 0.297 RESID 134 (M): CA 59.578 59.578 58.831 0.747 RESID 134 (M): CB 33.559 33.559 32.277 1.282 RESID 134 (M): H 8.863 8.863 8.202 0.661 RESID 135 (A): N 120.523 120.523 120.743 -0.220 RESID 135 (A): C 179.298 179.298 179.322 -0.024 RESID 135 (A): CA 55.433 55.433 54.885 0.548 RESID 135 (A): CB 16.637 16.637 18.455 -1.818 RESID 135 (A): H 8.152 8.152 8.412 -0.260 RESID 136 (T): N 116.715 116.715 117.418 -0.703 RESID 136 (T): C 175.106 175.106 176.525 -1.419 RESID 136 (T): CA 66.729 66.729 67.382 -0.654 RESID 136 (T): CB 68.441 68.441 68.835 -0.394 RESID 136 (T): H 8.532 8.532 8.124 0.408 RESID 137 (Y): N 123.204 123.204 120.869 2.335 RESID 137 (Y): C 179.592 179.592 177.793 1.799 RESID 137 (Y): CA 63.065 63.065 61.624 1.441 RESID 137 (Y): CB 37.988 37.988 37.976 0.012 RESID 137 (Y): H 8.809 8.809 7.707 1.102 RESID 138 (L): N 119.247 119.247 121.347 -2.100 RESID 138 (L): C 178.385 178.385 177.527 0.858 RESID 138 (L): CA 58.938 58.938 58.397 0.541 RESID 138 (L): CB 41.708 41.708 42.215 -0.506 RESID 138 (L): H 8.742 8.742 8.082 0.660 RESID 139 (N): N 117.122 117.122 115.108 2.014 RESID 139 (N): C 176.417 176.417 177.216 -0.799 RESID 139 (N): CA 56.448 56.448 55.456 0.992 RESID 139 (N): CB 38.652 38.652 38.050 0.602 RESID 139 (N): H 8.307 8.307 7.915 0.392 RESID 140 (D): N 115.394 115.394 119.700 -4.306 RESID 140 (D): C 177.919 177.919 176.950 0.969 RESID 140 (D): CA 55.953 55.953 56.630 -0.677 RESID 140 (D): CB 39.386 39.386 40.972 -1.586 RESID 140 (D): H 8.439 8.439 7.769 0.670 RESID 141 (H): N 111.695 111.695 110.645 1.050 RESID 141 (H): C 175.949 175.949 176.003 -0.054 RESID 141 (H): CA 56.057 56.057 56.204 -0.147 RESID 141 (H): CB 29.908 29.908 31.080 -1.172 RESID 141 (H): H 8.043 8.043 6.957 1.086 RESID 142 (L): N 117.054 117.054 122.488 -5.434 RESID 142 (L): C 176.530 176.530 178.037 -1.507 RESID 142 (L): CA 55.309 55.309 56.966 -1.657 RESID 142 (L): CB 42.338 42.338 40.583 1.755 RESID 142 (L): H 7.198 7.198 7.778 -0.580 RESID 143 (E): N 121.335 121.335 120.501 0.834 RESID 143 (E): C 173.964 173.964 175.566 -1.602 RESID 143 (E): CA 60.254 60.254 60.605 -0.351 RESID 143 (E): CB 26.257 26.257 27.629 -1.372 RESID 143 (E): H 8.565 8.565 7.751 0.814 RESID 145 (W): N 117.973 117.973 120.228 -2.255 RESID 145 (W): C 179.526 179.526 177.633 1.893 RESID 145 (W): CA 61.606 61.606 60.446 1.160 RESID 145 (W): CB 27.888 27.888 29.551 -1.663 RESID 145 (W): H 7.078 7.078 8.181 -1.103 RESID 146 (I): N 122.101 122.101 110.861 11.240 RESID 146 (I): C 179.110 179.110 177.269 1.841 RESID 146 (I): CA 65.334 65.334 61.296 4.038 RESID 146 (I): CB 36.822 36.822 37.673 -0.851 RESID 146 (I): H 8.389 8.389 7.421 0.968 RESID 147 (Q): N 116.344 116.344 120.836 -4.492 RESID 147 (Q): C 179.526 179.526 177.128 2.398 RESID 147 (Q): CA 58.013 58.013 57.711 0.302 RESID 147 (Q): CB 26.723 26.723 27.391 -0.668 RESID 147 (Q): H 8.376 8.376 7.872 0.504 RESID 148 (E): N 118.913 118.913 119.728 -0.815 RESID 148 (E): C 176.880 176.880 177.815 -0.935 RESID 148 (E): CA 57.373 57.373 60.366 -2.993 RESID 148 (E): CB 28.432 28.432 29.375 -0.943 RESID 148 (E): H 7.504 7.504 7.680 -0.176 RESID 149 (N): N 116.616 116.616 116.658 -0.042 RESID 149 (N): C 173.964 173.964 177.112 -3.148 RESID 149 (N): CA 53.246 53.246 54.343 -1.097 RESID 149 (N): CB 37.133 37.133 38.578 -1.445 RESID 149 (N): H 7.070 7.070 8.387 -1.317 RESID 150 (G): N 104.750 104.750 105.561 -0.811 RESID 150 (G): C 176.022 176.022 174.060 1.962 RESID 150 (G): CA 45.242 45.242 45.367 -0.125 RESID 150 (G): H 7.313 7.313 8.015 -0.702 RESID 151 (G): N 108.385 108.385 108.647 -0.262 RESID 151 (G): C 173.449 173.449 174.587 -1.138 RESID 151 (G): CA 44.032 44.032 44.220 -0.188 RESID 151 (G): H 8.452 8.452 7.199 1.253 RESID 152 (W): N 118.092 118.092 121.409 -3.317 RESID 152 (W): C 178.571 178.571 178.362 0.209 RESID 152 (W): CA 60.077 60.077 58.950 1.127 RESID 152 (W): CB 28.588 28.588 29.887 -1.299 RESID 152 (W): H 8.644 8.644 7.387 1.257 RESID 153 (D): N 117.758 117.758 119.479 -1.721 RESID 153 (D): C 179.796 179.796 178.704 1.092 RESID 153 (D): CA 57.302 57.302 58.664 -1.362 RESID 153 (D): CB 39.231 39.231 40.629 -1.398 RESID 153 (D): H 8.827 8.827 8.073 0.754 RESID 154 (T): N 116.817 116.817 116.960 -0.143 RESID 154 (T): C 175.352 175.352 176.957 -1.605 RESID 154 (T): CA 65.910 65.910 66.469 -0.559 RESID 154 (T): CB 67.712 67.712 69.095 -1.383 RESID 154 (T): H 7.494 7.494 7.643 -0.149 RESID 155 (F): N 122.196 122.196 121.983 0.213 RESID 155 (F): C 176.831 176.831 177.643 -0.812 RESID 155 (F): CA 61.286 61.286 60.979 0.307 RESID 155 (F): CB 36.667 36.667 38.437 -1.770 RESID 155 (F): H 6.477 6.477 8.480 -2.003 RESID 156 (V): N 117.387 117.387 119.095 -1.708 RESID 156 (V): C 178.497 178.497 178.120 0.377 RESID 156 (V): CA 66.231 66.231 66.648 -0.417 RESID 156 (V): CB 30.685 30.685 31.184 -0.499 RESID 156 (V): H 7.788 7.788 9.011 -1.223 RESID 157 (E): N 119.876 119.876 120.438 -0.562 RESID 157 (E): C 178.399 178.399 179.222 -0.823 RESID 157 (E): CA 58.760 58.760 59.437 -0.677 RESID 157 (E): CB 28.277 28.277 29.678 -1.401 RESID 157 (E): H 7.409 7.409 8.088 -0.679 RESID 158 (L): N 117.194 117.194 120.322 -3.128 RESID 158 (L): C 178.595 178.595 178.379 0.216 RESID 158 (L): CA 56.377 56.377 57.479 -1.102 RESID 158 (L): CB 42.571 42.571 42.281 0.290 RESID 158 (L): H 7.584 7.584 7.887 -0.303 RESID 159 (Y): N 115.549 115.549 119.571 -4.022 RESID 159 (Y): C 177.032 177.032 176.850 0.182 RESID 159 (Y): CA 59.116 59.116 60.011 -0.895 RESID 159 (Y): CB 37.599 37.599 39.655 -2.056 RESID 159 (Y): H 8.099 8.099 7.979 0.120 RESID 160 (G): N 108.334 108.334 105.113 3.221 RESID 160 (G): C 173.973 173.973 174.136 -0.163 RESID 160 (G): CA 45.064 45.064 44.643 0.421 RESID 160 (G): H 8.020 8.020 7.936 0.084 RESID 161 (N): N 118.189 118.189 117.289 0.900 RESID 161 (N): C 175.513 175.513 175.330 0.183 RESID 161 (N): CA 53.104 53.104 54.325 -1.221 RESID 161 (N): CB 38.203 38.203 37.562 0.641 RESID 161 (N): H 8.327 8.327 8.700 -0.373 RESID 162 (N): N 119.022 119.022 119.976 -0.954 RESID 162 (N): C 175.690 175.690 175.212 0.478 RESID 162 (N): CA 53.424 53.424 53.233 0.191 RESID 162 (N): CB 38.203 38.203 36.943 1.260 RESID 162 (N): H 8.363 8.363 8.700 -0.337 RESID 163 (A): N 123.275 123.275 124.985 -1.710 RESID 163 (A): C 178.598 178.598 177.966 0.632 RESID 163 (A): CA 53.238 53.238 53.260 -0.022 RESID 163 (A): CB 17.611 17.611 19.817 -2.207 RESID 163 (A): H 8.103 8.103 7.969 0.134 RESID 164 (A): N 121.521 121.521 120.686 0.835 RESID 164 (A): C 178.642 178.642 178.787 -0.145 RESID 164 (A): CA 52.584 52.584 54.688 -2.104 RESID 164 (A): CB 17.819 17.819 18.371 -0.552 RESID 164 (A): H 8.053 8.053 8.579 -0.526 RESID 165 (A): N 122.101 122.101 117.619 4.482 RESID 165 (A): C 179.124 179.124 178.091 1.033 RESID 165 (A): CA 53.139 53.139 52.972 0.167 RESID 165 (A): CB 17.978 17.978 19.189 -1.211 RESID 165 (A): H 7.949 7.949 7.784 0.165 RESID 166 (E): N 118.381 118.381 119.373 -0.992 RESID 166 (E): C 177.664 177.664 177.410 0.254 RESID 166 (E): CA 57.088 57.088 56.714 0.374 RESID 166 (E): CB 28.354 28.354 29.373 -1.019 RESID 166 (E): H 8.202 8.202 8.133 0.069 RESID 167 (S): N 115.193 115.193 115.080 0.113 RESID 167 (S): C 175.312 175.312 176.032 -0.720 RESID 167 (S): CA 58.831 58.831 60.796 -1.965 RESID 167 (S): CB 62.537 62.537 63.297 -0.760 RESID 167 (S): H 8.029 8.029 8.109 -0.080 RESID 168 (R): N 121.696 121.696 120.855 0.841 RESID 168 (R): C 176.880 176.880 176.422 0.458 RESID 168 (R): CA 56.163 56.163 56.012 0.151 RESID 168 (R): CB 29.209 29.209 30.737 -1.528 RESID 168 (R): H 7.967 7.967 8.229 -0.262 RESID 169 (K): N 120.917 120.917 116.813 4.104 RESID 169 (K): C 177.640 177.640 177.287 0.353 RESID 169 (K): CA 56.697 56.697 56.653 0.044 RESID 169 (K): CB 31.462 31.462 32.548 -1.086 RESID 169 (K): H 8.011 8.011 8.207 -0.196 RESID 170 (G): N 109.155 109.155 108.553 0.602 RESID 170 (G): C 174.479 174.479 173.411 1.068 RESID 170 (G): CA 45.064 45.064 44.939 0.125 RESID 170 (G): H 8.329 8.329 8.411 -0.082 RESID 171 (Q): N 119.292 119.292 118.347 0.945 RESID 171 (Q): C 176.463 176.463 175.372 1.091 RESID 171 (Q): CA 55.666 55.666 54.958 0.708 RESID 171 (Q): CB 28.199 28.199 30.068 -1.869 RESID 171 (Q): H 8.035 8.035 8.127 -0.092 RESID 172 (E): N 121.703 121.703 121.304 0.399 RESID 172 (E): C 176.414 176.414 175.179 1.235 RESID 172 (E): CA 56.341 56.341 55.660 0.681 RESID 172 (E): CB 28.821 28.821 31.556 -2.735 RESID 172 (E): H 8.405 8.405 8.708 -0.303 RESID 173 (R): N 121.852 121.852 120.419 1.433 RESID 173 (R): C 176.365 176.365 174.692 1.673 RESID 173 (R): CA 56.199 56.199 55.858 0.341 RESID 173 (R): CB 29.131 29.131 31.322 -2.191 RESID 173 (R): H 8.335 8.335 8.683 -0.348 RESID 174 (L): N 122.640 122.640 122.915 -0.275 RESID 174 (L): C 176.523 176.523 175.179 1.344 RESID 174 (L): CA 54.768 54.768 55.904 -1.136 RESID 174 (L): CB 40.784 40.784 41.704 -0.920 RESID 174 (L): H 8.082 8.082 8.640 -0.558 RESID 175 (E): N 125.909 125.909 123.794 2.115 RESID 175 (E): C 181.029 181.029 175.621 5.408 RESID 175 (E): CA 57.398 57.398 56.679 0.719 RESID 175 (E): CB 30.050 30.050 30.329 -0.279 RESID 175 (E): H 7.785 7.785 8.499 -0.714 N HA C CA CB H RESID 5 (M): 2.583 ----- 0.249 1.099 0.188 0.231 RESID 6 (S): -1.051 ----- -0.427 -2.021 -0.630 0.568 RESID 7 (Q): 2.247 ----- -0.541 -2.194 -0.929 -0.298 RESID 8 (S): -0.095 ----- 0.358 -1.601 -0.569 0.166 RESID 9 (N): 2.097 ----- 0.039 -0.881 -0.866 0.726 RESID 10 (R): -1.027 ----- -0.934 -0.459 -2.092 0.523 RESID 11 (E): -2.805 ----- 0.936 -0.502 -1.177 -0.381 RESID 12 (L): -1.042 ----- -0.018 -0.222 -0.962 -0.286 RESID 13 (V): -1.221 ----- -0.979 0.579 0.263 0.051 RESID 14 (V): -4.053 ----- 0.762 -0.184 -0.933 0.394 RESID 15 (D): -1.146 ----- -0.988 0.579 1.858 -0.622 RESID 16 (F): -1.592 ----- 0.710 1.105 -0.083 0.330 RESID 17 (L): -3.735 ----- 0.844 -1.074 -1.599 0.424 RESID 18 (S): -0.983 ----- 0.999 0.553 -0.118 -0.036 RESID 19 (Y): 1.639 ----- 0.655 -2.233 -1.673 -0.517 RESID 20 (K): -0.531 ----- 1.182 -2.903 -4.219 0.020 RESID 21 (L): -1.944 ----- 1.258 -0.231 -2.511 0.333 RESID 22 (S): 3.590 ----- 2.950 0.189 ----- 0.487 RESID 23 (Q): 0.849 ----- -0.768 -0.051 -0.335 -0.762 RESID 24 (K): -0.884 ----- -1.354 -2.972 -1.923 -0.566 RESID 25 (G): -1.395 ----- 0.881 -0.109 ----- -0.659 RESID 26 (Y): -0.483 ----- 1.226 -2.553 -0.002 0.133 RESID 27 (S): -5.116 ----- -0.717 -1.134 -0.672 -0.729 RESID 28 (W): 1.182 ----- -0.724 -0.848 0.737 0.033 RESID 29 (S): -0.913 ----- -0.857 -1.125 -0.710 -0.167 RESID 30 (Q): -0.430 ----- -0.604 0.736 -2.727 -0.322 RESID 31 (F): -2.379 ----- 1.309 -3.166 1.713 -1.514 RESID 32 (S): 1.577 ----- 1.660 1.561 -1.969 0.038 RESID 33 (D): 2.433 ----- -0.843 -0.342 -0.880 -0.148 RESID 34 (V): -0.632 ----- 0.247 -2.568 0.278 0.429 RESID 35 (E): 7.652 ----- 1.283 -1.328 0.386 0.169 RESID 36 (E): 2.042 ----- 0.616 0.354 -0.088 -0.280 RESID 37 (N): 0.182 ----- -0.146 -0.706 -1.139 0.028 RESID 38 (R): 2.123 ----- 1.857 -1.232 -1.308 -0.278 RESID 39 (T): -0.407 ----- -0.054 -0.417 -0.682 0.122 RESID 40 (E): 1.548 ----- 0.854 -0.712 0.008 -0.102 RESID 41 (A): 2.608 ----- -0.337 -0.845 -1.647 0.200 RESID 43 (E): 0.391 ----- 0.391 0.521 -0.172 -0.187 RESID 44 (G): 0.829 ----- 0.143 -0.274 ----- 0.710 RESID 45 (T): 4.393 ----- 1.500 -1.429 1.423 -0.127 RESID 46 (E): 3.103 ----- 1.784 0.941 -1.498 0.238 RESID 47 (S): 4.445 ----- 0.748 0.791 -1.481 0.560 RESID 48 (E): 0.292 ----- 0.778 -0.574 -0.318 -0.333 RESID 49 (A): -2.120 ----- 1.696 0.034 -0.801 0.024 RESID 50 (V): -0.313 ----- -0.434 0.448 -1.393 -0.612 RESID 51 (K): -2.860 ----- 0.086 -0.466 -0.894 -0.212 RESID 52 (Q): -2.383 ----- -0.416 -0.276 -1.623 0.133 RESID 53 (A): -2.340 ----- 0.660 -0.499 -0.986 -0.182 RESID 54 (L): 0.972 ----- 0.684 0.812 -1.399 0.227 RESID 55 (R): -2.174 ----- 0.358 0.914 -1.053 -0.120 RESID 56 (E): -2.788 ----- 1.848 -0.758 -1.496 -0.766 RESID 57 (A): 1.956 ----- 1.765 -0.115 0.112 1.106 RESID 58 (G): 1.755 ----- -0.655 -0.163 ----- 0.604 RESID 59 (D): -0.076 ----- 0.609 -0.280 -2.377 -0.224 RESID 60 (E): 0.470 ----- -0.554 -0.385 -1.529 -0.188 RESID 61 (F): 0.656 ----- -0.845 -0.057 -1.007 0.283 RESID 62 (E): -4.509 ----- -0.576 -1.442 -1.720 -0.301 RESID 63 (L): -2.351 ----- 0.281 -0.418 -0.732 -0.873 RESID 64 (R): -1.058 ----- -0.125 -0.324 -1.481 -0.220 RESID 65 (Y): -1.341 ----- 0.492 0.051 -3.771 -0.295 RESID 66 (R): -1.559 ----- 0.464 -1.291 -1.267 -0.771 RESID 67 (R): -1.567 ----- -0.484 -1.405 -1.064 -0.061 RESID 68 (A): 0.407 ----- 0.526 -0.083 -0.233 0.326 RESID 69 (F): -3.908 ----- 0.385 -1.286 -1.288 0.190 RESID 70 (S): 1.530 ----- 1.179 -0.051 -0.672 0.099 RESID 71 (D): -0.948 ----- 0.390 -0.712 -1.638 0.649 RESID 72 (L): 0.260 ----- 0.629 -1.065 -1.153 0.161 RESID 73 (T): -5.323 ----- 0.544 -1.907 -0.725 0.712 RESID 74 (S): -0.267 ----- -0.526 -0.672 -0.477 -0.857 RESID 75 (Q): -1.357 ----- -0.850 -0.229 -1.160 -0.161 RESID 76 (L): -2.308 ----- -2.939 -1.311 -0.385 -0.344 RESID 77 (H): 2.312 ----- 0.370 -1.627 -0.142 0.453 RESID 78 (I): -0.829 ----- -0.195 -1.668 -0.353 0.308 RESID 79 (T): -5.181 ----- 1.203 -1.145 0.396 -0.264 RESID 84 (Y): 0.823 ----- -0.947 -0.549 -1.022 0.153 RESID 85 (Q): -4.849 ----- 0.512 0.295 -1.155 0.679 RESID 86 (S): -2.569 ----- 1.807 0.567 0.825 -0.241 RESID 88 (E): -0.594 ----- -1.421 -1.528 -0.411 -0.078 RESID 89 (Q): -4.041 ----- -0.107 -0.455 -1.113 -0.314 RESID 90 (V): -1.209 ----- 0.061 -0.344 -0.129 -0.610 RESID 91 (V): -2.534 ----- -0.716 -1.026 -0.719 -1.086 RESID 92 (N): -1.038 ----- 0.957 -1.173 -2.265 -0.254 RESID 93 (E): -1.696 ----- 0.102 -0.915 -2.286 -0.795 RESID 94 (L): 0.359 ----- -0.699 -0.164 -1.512 -0.967 RESID 95 (F): -7.488 ----- -0.351 -2.783 -0.919 -1.151 RESID 96 (R): 4.515 ----- -0.608 0.952 -2.266 -0.790 RESID 97 (D): 0.527 ----- -0.956 -1.908 -2.035 0.717 RESID 98 (G): 2.562 ----- 0.351 -2.174 ----- -0.220 RESID 99 (V): 3.578 ----- 0.295 -0.948 -2.064 0.363 RESID 100 (N): -2.543 ----- -0.694 -2.912 0.070 -1.229 RESID 101 (W): -1.659 ----- 1.933 1.182 1.386 0.500 RESID 102 (G): -0.800 ----- 2.072 2.284 ----- 0.566 RESID 103 (R): -0.041 ----- -0.246 -1.164 0.065 0.072 RESID 104 (I): 1.277 ----- 0.563 1.847 -1.917 -0.384 RESID 105 (V): 1.015 ----- 0.659 1.004 -0.101 0.815 RESID 106 (A): -0.954 ----- -1.102 -0.238 -0.733 -0.346 RESID 107 (F): -1.410 ----- -0.858 -0.427 -1.929 0.454 RESID 108 (F): 2.625 ----- 0.320 2.337 -2.498 -0.277 RESID 109 (S): -2.382 ----- 1.672 1.046 ----- 1.708 RESID 110 (F): 0.648 ----- -0.981 0.155 -1.528 0.561 RESID 111 (G): -0.796 ----- 0.740 0.813 ----- -0.371 RESID 112 (G): -1.863 ----- -0.870 1.225 ----- 0.432 RESID 113 (A): -0.980 ----- 1.968 -0.458 -1.095 -0.019 RESID 114 (L): 0.401 ----- 2.063 -0.010 -0.385 0.291 RESID 115 (C): 0.689 ----- -0.225 0.423 -1.629 0.218 RESID 116 (V): -0.125 ----- -0.731 0.797 -0.056 0.311 RESID 117 (E): -2.053 ----- -0.209 -0.991 -1.350 0.168 RESID 118 (S): -2.787 ----- -0.798 0.445 -2.219 -0.421 RESID 119 (V): -1.507 ----- 2.515 0.329 -1.620 -0.690 RESID 120 (D): 3.417 ----- 0.798 0.622 -0.723 0.472 RESID 121 (K): -2.561 ----- -0.425 -0.459 -2.181 0.222 RESID 122 (E): -4.194 ----- 0.557 -0.414 -2.647 -0.112 RESID 124 (Q): -2.006 ----- 1.164 0.091 -1.855 0.123 RESID 125 (V): 0.119 ----- -0.634 -0.686 -0.339 -0.116 RESID 126 (L): -1.317 ----- -0.051 -1.974 -2.779 -0.193 RESID 127 (V): 1.649 ----- -0.194 1.189 -0.962 -0.388 RESID 128 (S): -6.982 ----- 0.537 -1.657 -1.272 0.239 RESID 129 (R): 0.399 ----- -2.779 -0.852 -1.886 -1.366 RESID 130 (I): 0.161 ----- 0.402 -0.802 -0.838 -0.005 RESID 131 (A): -3.781 ----- 0.492 -0.374 -0.916 -0.534 RESID 132 (A): -1.753 ----- 1.373 -0.363 -1.744 -0.673 RESID 133 (W): 0.725 ----- 1.815 -2.857 -2.289 0.103 RESID 134 (M): -1.993 ----- 0.297 0.747 1.282 0.661 RESID 135 (A): -0.220 ----- -0.024 0.548 -1.818 -0.260 RESID 136 (T): -0.703 ----- -1.419 -0.654 -0.394 0.408 RESID 137 (Y): 2.335 ----- 1.799 1.441 0.012 1.102 RESID 138 (L): -2.100 ----- 0.858 0.541 -0.506 0.660 RESID 139 (N): 2.014 ----- -0.799 0.992 0.602 0.392 RESID 140 (D): -4.306 ----- 0.969 -0.677 -1.586 0.670 RESID 141 (H): 1.050 ----- -0.054 -0.147 -1.172 1.086 RESID 142 (L): -5.434 ----- -1.507 -1.657 1.755 -0.580 RESID 143 (E): 0.834 ----- -1.602 -0.351 -1.372 0.814 RESID 145 (W): -2.255 ----- 1.893 1.160 -1.663 -1.103 RESID 146 (I): 11.240 ----- 1.841 4.038 -0.851 0.968 RESID 147 (Q): -4.492 ----- 2.398 0.302 -0.668 0.504 RESID 148 (E): -0.815 ----- -0.935 -2.993 -0.943 -0.176 RESID 149 (N): -0.042 ----- -3.148 -1.097 -1.445 -1.317 RESID 150 (G): -0.811 ----- 1.962 -0.125 ----- -0.702 RESID 151 (G): -0.262 ----- -1.138 -0.188 ----- 1.253 RESID 152 (W): -3.317 ----- 0.209 1.127 -1.299 1.257 RESID 153 (D): -1.721 ----- 1.092 -1.362 -1.398 0.754 RESID 154 (T): -0.143 ----- -1.605 -0.559 -1.383 -0.149 RESID 155 (F): 0.213 ----- -0.812 0.307 -1.770 -2.003 RESID 156 (V): -1.708 ----- 0.377 -0.417 -0.499 -1.223 RESID 157 (E): -0.562 ----- -0.823 -0.677 -1.401 -0.679 RESID 158 (L): -3.128 ----- 0.216 -1.102 0.290 -0.303 RESID 159 (Y): -4.022 ----- 0.182 -0.895 -2.056 0.120 RESID 160 (G): 3.221 ----- -0.163 0.421 ----- 0.084 RESID 161 (N): 0.900 ----- 0.183 -1.221 0.641 -0.373 RESID 162 (N): -0.954 ----- 0.478 0.191 1.260 -0.337 RESID 163 (A): -1.710 ----- 0.632 -0.022 -2.207 0.134 RESID 164 (A): 0.835 ----- -0.145 -2.104 -0.552 -0.526 RESID 165 (A): 4.482 ----- 1.033 0.167 -1.211 0.165 RESID 166 (E): -0.992 ----- 0.254 0.374 -1.019 0.069 RESID 167 (S): 0.113 ----- -0.720 -1.965 -0.760 -0.080 RESID 168 (R): 0.841 ----- 0.458 0.151 -1.528 -0.262 RESID 169 (K): 4.104 ----- 0.353 0.044 -1.086 -0.196 RESID 170 (G): 0.602 ----- 1.068 0.125 ----- -0.082 RESID 171 (Q): 0.945 ----- 1.091 0.708 -1.869 -0.092 RESID 172 (E): 0.399 ----- 1.235 0.681 -2.735 -0.303 RESID 173 (R): 1.433 ----- 1.673 0.341 -2.191 -0.348 RESID 174 (L): -0.275 ----- 1.344 -1.136 -0.920 -0.558 RESID 175 (E): 2.115 ----- 5.408 0.719 -0.279 -0.714 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 164 Average Difference: 0.426 +/- 2.520 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: 1.152 ppm Count: 164 Average Difference: -0.273 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 164 Average Difference: 0.394 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 151 Average Difference: 0.979 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 164 Average Difference: 0.052 +/- 0.575 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.193 0.593 RESID 4 (A): C 178.272 178.272 178.623 -0.351 RESID 4 (A): CA 52.566 52.566 54.833 -2.267 RESID 4 (A): CB 18.234 18.234 18.832 -0.598 RESID 4 (A): H 8.414 8.414 8.598 -0.184 RESID 5 (M): N 119.681 119.681 118.086 1.595 RESID 5 (M): C 176.929 176.929 176.864 0.065 RESID 5 (M): CA 55.594 55.594 54.314 1.280 RESID 5 (M): CB 31.540 31.540 31.637 -0.097 RESID 5 (M): H 8.336 8.336 8.227 0.109 RESID 6 (S): N 116.162 116.162 118.116 -1.954 RESID 6 (S): C 175.924 175.924 176.066 -0.142 RESID 6 (S): CA 59.009 59.009 61.395 -2.386 RESID 6 (S): CB 62.537 62.537 62.972 -0.435 RESID 6 (S): H 8.272 8.272 8.098 0.174 RESID 7 (Q): N 122.263 122.263 122.296 -0.033 RESID 7 (Q): C 177.027 177.027 177.790 -0.763 RESID 7 (Q): CA 56.270 56.270 58.928 -2.658 RESID 7 (Q): CB 27.739 27.739 28.399 -0.660 RESID 7 (Q): H 8.314 8.314 8.642 -0.328 RESID 8 (S): N 116.625 116.625 114.705 1.920 RESID 8 (S): C 176.457 176.457 176.088 0.369 RESID 8 (S): CA 59.650 59.650 61.758 -2.107 RESID 8 (S): CB 62.226 62.226 62.476 -0.250 RESID 8 (S): H 8.333 8.333 8.451 -0.118 RESID 9 (N): N 121.307 121.307 120.600 0.707 RESID 9 (N): C 177.419 177.419 177.843 -0.424 RESID 9 (N): CA 55.487 55.487 56.419 -0.932 RESID 9 (N): CB 37.133 37.133 38.611 -1.478 RESID 9 (N): H 8.611 8.611 7.818 0.793 RESID 10 (R): N 119.830 119.830 120.522 -0.692 RESID 10 (R): C 177.615 177.615 178.644 -1.029 RESID 10 (R): CA 59.258 59.258 60.051 -0.793 RESID 10 (R): CB 28.199 28.199 30.362 -2.163 RESID 10 (R): H 7.996 7.996 8.786 -0.790 RESID 11 (E): N 117.270 117.270 119.055 -1.785 RESID 11 (E): C 179.649 179.649 179.028 0.621 RESID 11 (E): CA 59.009 59.009 59.044 -0.035 RESID 11 (E): CB 28.121 28.121 29.343 -1.222 RESID 11 (E): H 7.885 7.885 8.306 -0.421 RESID 12 (L): N 119.900 119.900 120.886 -0.986 RESID 12 (L): C 178.473 178.473 178.912 -0.439 RESID 12 (L): CA 57.693 57.693 58.356 -0.663 RESID 12 (L): CB 40.629 40.629 41.889 -1.260 RESID 12 (L): H 7.691 7.691 8.266 -0.575 RESID 13 (V): N 117.320 117.320 118.505 -1.185 RESID 13 (V): C 177.272 177.272 178.425 -1.153 RESID 13 (V): CA 67.156 67.156 67.051 0.105 RESID 13 (V): CB 31.229 31.229 31.490 -0.261 RESID 13 (V): H 7.629 7.629 7.858 -0.229 RESID 14 (V): N 116.659 116.659 120.951 -4.292 RESID 14 (V): C 178.718 178.718 177.965 0.753 RESID 14 (V): CA 66.516 66.516 66.682 -0.166 RESID 14 (V): CB 30.374 30.374 31.368 -0.994 RESID 14 (V): H 8.210 8.210 7.971 0.239 RESID 15 (D): N 120.374 120.374 121.299 -0.925 RESID 15 (D): C 177.557 177.557 178.676 -1.119 RESID 15 (D): CA 58.476 58.476 56.995 1.481 RESID 15 (D): CB 42.553 42.553 40.534 2.019 RESID 15 (D): H 7.967 7.967 8.584 -0.617 RESID 16 (F): N 119.864 119.864 121.159 -1.295 RESID 16 (F): C 178.252 178.252 177.326 0.926 RESID 16 (F): CA 62.780 62.780 61.385 1.395 RESID 16 (F): CB 39.060 39.060 38.825 0.235 RESID 16 (F): H 8.228 8.228 7.812 0.416 RESID 17 (L): N 116.312 116.312 119.412 -3.100 RESID 17 (L): C 179.649 179.649 178.757 0.892 RESID 17 (L): CA 57.764 57.764 58.515 -0.751 RESID 17 (L): CB 40.085 40.085 41.773 -1.688 RESID 17 (L): H 8.766 8.766 8.147 0.619 RESID 18 (S): N 113.715 113.715 115.717 -2.002 RESID 18 (S): C 177.362 177.362 176.562 0.800 RESID 18 (S): CA 61.948 61.948 61.687 0.261 RESID 18 (S): CB 63.003 63.003 63.420 -0.417 RESID 18 (S): H 8.384 8.384 8.416 -0.032 RESID 19 (Y): N 124.570 124.570 122.705 1.865 RESID 19 (Y): C 178.415 178.415 178.010 0.405 RESID 19 (Y): CA 59.764 59.764 62.448 -2.684 RESID 19 (Y): CB 37.016 37.016 38.325 -1.309 RESID 19 (Y): H 8.155 8.155 8.455 -0.300 RESID 20 (K): N 119.739 119.739 120.219 -0.480 RESID 20 (K): C 180.456 180.456 178.983 1.473 RESID 20 (K): CA 56.488 56.488 59.009 -2.521 RESID 20 (K): CB 28.159 28.159 32.009 -3.850 RESID 20 (K): H 8.224 8.224 7.881 0.343 RESID 21 (L): N 118.092 118.092 119.706 -1.614 RESID 21 (L): C 179.989 179.989 178.393 1.596 RESID 21 (L): CA 58.126 58.126 58.523 -0.397 RESID 21 (L): CB 39.608 39.608 41.967 -2.359 RESID 21 (L): H 8.586 8.586 7.938 0.648 RESID 22 (S): N 117.304 117.304 113.286 4.018 RESID 22 (S): C 180.152 180.152 176.667 3.485 RESID 22 (S): CA 61.287 61.287 61.035 0.252 RESID 22 (S): H 8.266 8.266 7.745 0.521 RESID 23 (Q): N 122.497 122.497 120.688 1.809 RESID 23 (Q): C 177.297 177.297 177.461 -0.164 RESID 23 (Q): CA 57.942 57.942 58.306 -0.364 RESID 23 (Q): CB 27.811 27.811 28.669 -0.858 RESID 23 (Q): H 7.571 7.571 8.040 -0.469 RESID 24 (K): N 116.038 116.038 117.150 -1.112 RESID 24 (K): C 175.704 175.704 176.684 -0.980 RESID 24 (K): CA 53.495 53.495 56.132 -2.637 RESID 24 (K): CB 31.229 31.229 32.841 -1.612 RESID 24 (K): H 7.134 7.134 7.311 -0.176 RESID 25 (G): N 105.283 105.283 104.929 0.354 RESID 25 (G): C 174.013 174.013 172.828 1.185 RESID 25 (G): CA 44.779 44.779 44.856 -0.077 RESID 25 (G): H 7.483 7.483 7.679 -0.196 RESID 26 (Y): N 119.547 119.547 115.339 4.208 RESID 26 (Y): C 175.122 175.122 173.598 1.524 RESID 26 (Y): CA 55.132 55.132 55.664 -0.532 RESID 26 (Y): CB 40.080 40.080 38.787 1.293 RESID 26 (Y): H 7.788 7.788 7.143 0.645 RESID 27 (S): N 115.088 115.088 118.853 -3.765 RESID 27 (S): C 174.452 174.452 175.887 -1.435 RESID 27 (S): CA 56.306 56.306 55.530 0.776 RESID 27 (S): CB 63.921 63.921 64.465 -0.544 RESID 27 (S): H 8.473 8.473 8.484 -0.011 RESID 28 (W): N 127.014 127.014 126.810 0.204 RESID 28 (W): C 177.002 177.002 176.113 0.889 RESID 28 (W): CA 59.472 59.472 59.251 0.221 RESID 28 (W): CB 29.830 29.830 28.259 1.571 RESID 28 (W): H 8.897 8.897 9.386 -0.489 RESID 29 (S): N 112.044 112.044 115.065 -3.021 RESID 29 (S): C 175.106 175.106 175.092 0.014 RESID 29 (S): CA 59.472 59.472 60.048 -0.576 RESID 29 (S): CB 62.226 62.226 62.797 -0.571 RESID 29 (S): H 8.129 8.129 7.232 0.897 RESID 30 (Q): N 119.160 119.160 117.445 1.715 RESID 30 (Q): C 176.218 176.218 176.239 -0.021 RESID 30 (Q): CA 56.412 56.412 56.241 0.171 RESID 30 (Q): CB 27.578 27.578 29.985 -2.407 RESID 30 (Q): H 7.370 7.370 7.515 -0.145 RESID 31 (F): N 116.277 116.277 116.283 -0.006 RESID 31 (F): C 175.217 175.217 174.719 0.498 RESID 31 (F): CA 56.234 56.234 59.475 -3.241 RESID 31 (F): CB 39.066 39.066 37.950 1.116 RESID 31 (F): H 7.248 7.248 8.177 -0.929 RESID 32 (S): N 113.683 113.683 112.376 1.307 RESID 32 (S): C 173.793 173.793 173.227 0.566 RESID 32 (S): CA 57.124 57.124 56.626 0.498 RESID 32 (S): CB 63.081 63.081 65.189 -2.108 RESID 32 (S): H 7.242 7.242 7.572 -0.330 RESID 33 (D): N 122.195 122.195 118.881 3.314 RESID 33 (D): C 176.394 176.394 176.495 -0.101 RESID 33 (D): CA 53.748 53.748 54.452 -0.704 RESID 33 (D): CB 40.398 40.398 41.092 -0.694 RESID 33 (D): H 8.257 8.257 8.581 -0.324 RESID 34 (V): N 118.913 118.913 118.805 0.108 RESID 34 (V): C 176.328 176.328 175.789 0.539 RESID 34 (V): CA 61.891 61.891 61.810 0.081 RESID 34 (V): CB 32.015 32.015 32.737 -0.722 RESID 34 (V): H 7.852 7.852 7.755 0.097 RESID 35 (E): N 124.205 124.205 121.042 3.163 RESID 35 (E): C 176.586 176.586 175.464 1.122 RESID 35 (E): CA 56.057 56.057 57.455 -1.398 RESID 35 (E): CB 28.898 28.898 30.132 -1.234 RESID 35 (E): H 8.401 8.401 8.139 0.262 RESID 36 (E): N 121.670 121.670 124.198 -2.528 RESID 36 (E): C 176.218 176.218 174.560 1.658 RESID 36 (E): CA 55.988 55.988 55.895 0.093 RESID 36 (E): CB 29.442 29.442 29.682 -0.240 RESID 36 (E): H 8.239 8.239 8.694 -0.455 RESID 37 (N): N 119.252 119.252 120.581 -1.329 RESID 37 (N): C 175.003 175.003 173.405 1.598 RESID 37 (N): CA 52.655 52.655 52.705 -0.050 RESID 37 (N): CB 38.212 38.212 40.419 -2.207 RESID 37 (N): H 8.412 8.412 8.343 0.069 RESID 38 (R): N 121.622 121.622 120.397 1.225 RESID 38 (R): C 176.610 176.610 173.781 2.829 RESID 38 (R): CA 55.364 55.364 56.747 -1.383 RESID 38 (R): CB 29.419 29.419 29.505 -0.086 RESID 38 (R): H 8.227 8.227 8.607 -0.380 RESID 39 (T): N 115.681 115.681 113.031 2.650 RESID 39 (T): C 174.500 174.500 174.678 -0.178 RESID 39 (T): CA 61.606 61.606 61.450 0.156 RESID 39 (T): CB 69.163 69.163 69.603 -0.440 RESID 39 (T): H 8.173 8.173 8.205 -0.032 RESID 40 (E): N 122.708 122.708 123.505 -0.797 RESID 40 (E): C 175.728 175.728 176.676 -0.948 RESID 40 (E): CA 55.772 55.772 56.671 -0.899 RESID 40 (E): CB 29.054 29.054 29.734 -0.680 RESID 40 (E): H 8.298 8.298 8.641 -0.343 RESID 41 (A): N 125.922 125.922 123.476 2.446 RESID 41 (A): C 175.557 175.557 176.365 -0.808 RESID 41 (A): CA 49.973 49.973 52.097 -2.124 RESID 41 (A): CB 17.245 17.245 17.518 -0.273 RESID 41 (A): H 8.212 8.212 8.078 0.134 RESID 43 (E): N 120.783 120.783 117.900 2.883 RESID 43 (E): C 177.174 177.174 175.833 1.341 RESID 43 (E): CA 56.341 56.341 57.411 -1.071 RESID 43 (E): CB 29.287 29.287 28.867 0.420 RESID 43 (E): H 8.519 8.519 8.625 -0.106 RESID 44 (G): N 110.022 110.022 106.712 3.310 RESID 44 (G): C 174.773 174.773 173.693 1.080 RESID 44 (G): CA 45.028 45.028 45.907 -0.879 RESID 44 (G): H 8.429 8.429 8.175 0.254 RESID 45 (T): N 112.790 112.790 111.189 1.601 RESID 45 (T): C 175.726 175.726 174.933 0.793 RESID 45 (T): CA 61.987 61.987 62.033 -0.046 RESID 45 (T): CB 69.304 69.304 69.948 -0.644 RESID 45 (T): H 8.125 8.125 7.816 0.309 RESID 46 (E): N 122.752 122.752 122.663 0.089 RESID 46 (E): C 177.419 177.419 176.840 0.579 RESID 46 (E): CA 57.231 57.231 57.987 -0.756 RESID 46 (E): CB 28.199 28.199 29.884 -1.685 RESID 46 (E): H 8.765 8.765 8.404 0.361 RESID 47 (S): N 114.895 114.895 109.617 5.278 RESID 47 (S): C 175.826 175.826 174.886 0.940 RESID 47 (S): CA 58.582 58.582 57.998 0.584 RESID 47 (S): CB 62.537 62.537 64.024 -1.487 RESID 47 (S): H 8.355 8.355 7.752 0.603 RESID 48 (E): N 122.429 122.429 122.321 0.108 RESID 48 (E): C 178.099 178.099 177.856 0.243 RESID 48 (E): CA 58.618 58.618 59.162 -0.544 RESID 48 (E): CB 28.475 28.475 29.712 -1.237 RESID 48 (E): H 8.139 8.139 8.791 -0.652 RESID 49 (A): N 120.374 120.374 122.159 -1.785 RESID 49 (A): C 180.843 180.843 178.917 1.926 RESID 49 (A): CA 54.483 54.483 54.995 -0.512 RESID 49 (A): CB 17.435 17.435 18.022 -0.587 RESID 49 (A): H 8.079 8.079 8.109 -0.030 RESID 50 (V): N 118.599 118.599 118.808 -0.209 RESID 50 (V): C 176.921 176.921 177.408 -0.487 RESID 50 (V): CA 65.560 65.560 66.040 -0.480 RESID 50 (V): CB 30.297 30.297 31.103 -0.806 RESID 50 (V): H 7.419 7.419 7.820 -0.401 RESID 51 (K): N 117.469 117.469 120.414 -2.945 RESID 51 (K): C 179.061 179.061 178.547 0.514 RESID 51 (K): CA 59.223 59.223 59.749 -0.526 RESID 51 (K): CB 30.996 30.996 31.986 -0.990 RESID 51 (K): H 7.359 7.359 7.578 -0.219 RESID 52 (Q): N 115.930 115.930 117.847 -1.917 RESID 52 (Q): C 177.713 177.713 178.237 -0.524 RESID 52 (Q): CA 58.476 58.476 58.266 0.211 RESID 52 (Q): CB 26.568 26.568 28.021 -1.454 RESID 52 (Q): H 8.025 8.025 7.816 0.209 RESID 53 (A): N 119.782 119.782 123.104 -3.322 RESID 53 (A): C 180.008 180.008 179.538 0.470 RESID 53 (A): CA 54.385 54.385 54.762 -0.377 RESID 53 (A): CB 17.515 17.515 18.712 -1.197 RESID 53 (A): H 7.655 7.655 7.659 -0.004 RESID 54 (L): N 120.443 120.443 119.852 0.591 RESID 54 (L): C 179.330 179.330 178.607 0.723 RESID 54 (L): CA 58.013 58.013 57.115 0.898 RESID 54 (L): CB 40.862 40.862 41.451 -0.589 RESID 54 (L): H 8.419 8.419 8.073 0.346 RESID 55 (R): N 118.423 118.423 119.936 -1.513 RESID 55 (R): C 178.767 178.767 178.470 0.297 RESID 55 (R): CA 60.397 60.397 59.207 1.190 RESID 55 (R): CB 28.743 28.743 29.692 -0.949 RESID 55 (R): H 8.062 8.062 8.190 -0.128 RESID 56 (E): N 115.988 115.988 119.318 -3.330 RESID 56 (E): C 180.090 180.090 178.907 1.183 RESID 56 (E): CA 58.760 58.760 59.338 -0.578 RESID 56 (E): CB 28.354 28.354 29.718 -1.364 RESID 56 (E): H 7.772 7.772 8.547 -0.775 RESID 57 (A): N 122.837 122.837 121.595 1.242 RESID 57 (A): C 181.861 181.861 179.999 1.862 RESID 57 (A): CA 54.634 54.634 54.834 -0.200 RESID 57 (A): CB 18.473 18.473 18.570 -0.097 RESID 57 (A): H 8.774 8.774 8.012 0.762 RESID 58 (G): N 108.409 108.409 106.836 1.573 RESID 58 (G): C 175.331 175.331 175.936 -0.605 RESID 58 (G): CA 46.668 46.668 46.953 -0.285 RESID 58 (G): H 9.073 9.073 8.429 0.644 RESID 59 (D): N 122.074 122.074 122.941 -0.867 RESID 59 (D): C 179.023 179.023 177.815 1.208 RESID 59 (D): CA 57.302 57.302 57.893 -0.591 RESID 59 (D): CB 38.842 38.842 41.050 -2.208 RESID 59 (D): H 8.049 8.049 8.389 -0.340 RESID 60 (E): N 120.131 120.131 119.952 0.179 RESID 60 (E): C 178.522 178.522 179.621 -1.099 RESID 60 (E): CA 59.009 59.009 59.455 -0.446 RESID 60 (E): CB 28.199 28.199 29.925 -1.726 RESID 60 (E): H 8.136 8.136 8.159 -0.023 RESID 61 (F): N 121.309 121.309 119.145 2.164 RESID 61 (F): C 176.904 176.904 178.112 -1.208 RESID 61 (F): CA 61.322 61.322 60.787 0.535 RESID 61 (F): CB 38.609 38.609 39.316 -0.707 RESID 61 (F): H 8.523 8.523 8.267 0.256 RESID 62 (E): N 115.971 115.971 120.852 -4.881 RESID 62 (E): C 177.713 177.713 179.043 -1.330 RESID 62 (E): CA 58.191 58.191 59.599 -1.409 RESID 62 (E): CB 28.277 28.277 30.108 -1.831 RESID 62 (E): H 7.969 7.969 8.466 -0.497 RESID 63 (L): N 116.703 116.703 119.225 -2.522 RESID 63 (L): C 178.963 178.963 178.689 0.274 RESID 63 (L): CA 56.412 56.412 57.366 -0.954 RESID 63 (L): CB 41.406 41.406 42.547 -1.141 RESID 63 (L): H 7.347 7.347 8.476 -1.129 RESID 64 (R): N 117.453 117.453 115.247 2.206 RESID 64 (R): C 177.297 177.297 175.929 1.368 RESID 64 (R): CA 57.337 57.337 56.933 0.404 RESID 64 (R): CB 29.597 29.597 31.371 -1.774 RESID 64 (R): H 7.995 7.995 7.681 0.314 RESID 65 (Y): N 118.956 118.956 118.617 0.339 RESID 65 (Y): C 175.278 175.278 174.129 1.149 RESID 65 (Y): CA 55.701 55.701 56.367 -0.666 RESID 65 (Y): CB 35.986 35.986 39.269 -3.283 RESID 65 (Y): H 7.909 7.909 7.806 0.103 RESID 66 (R): N 119.438 119.438 120.698 -1.260 RESID 66 (R): C 178.424 178.424 177.324 1.100 RESID 66 (R): CA 58.476 58.476 57.408 1.068 RESID 66 (R): CB 28.821 28.821 30.184 -1.363 RESID 66 (R): H 7.244 7.244 8.240 -0.996 RESID 67 (R): N 118.936 118.936 120.330 -1.394 RESID 67 (R): C 177.542 177.542 177.395 0.147 RESID 67 (R): CA 57.444 57.444 58.285 -0.841 RESID 67 (R): CB 28.121 28.121 29.201 -1.080 RESID 67 (R): H 8.417 8.417 7.950 0.467 RESID 68 (A): N 121.797 121.797 120.748 1.049 RESID 68 (A): C 180.337 180.337 179.961 0.376 RESID 68 (A): CA 54.136 54.136 54.631 -0.495 RESID 68 (A): CB 17.467 17.467 17.874 -0.407 RESID 68 (A): H 7.827 7.827 8.259 -0.432 RESID 69 (F): N 115.986 115.986 114.370 1.616 RESID 69 (F): C 177.468 177.468 177.487 -0.019 RESID 69 (F): CA 58.049 58.049 57.667 0.382 RESID 69 (F): CB 37.599 37.599 37.712 -0.112 RESID 69 (F): H 8.517 8.517 7.664 0.853 RESID 70 (S): N 116.526 116.526 117.696 -1.170 RESID 70 (S): C 177.640 177.640 176.661 0.979 RESID 70 (S): CA 61.073 61.073 61.707 -0.634 RESID 70 (S): CB 61.993 61.993 62.732 -0.739 RESID 70 (S): H 8.152 8.152 7.979 0.173 RESID 71 (D): N 121.181 121.181 121.646 -0.465 RESID 71 (D): C 178.546 178.546 178.383 0.163 RESID 71 (D): CA 56.448 56.448 57.926 -1.478 RESID 71 (D): CB 39.231 39.231 40.712 -1.481 RESID 71 (D): H 8.356 8.356 7.683 0.673 RESID 72 (L): N 120.747 120.747 119.860 0.887 RESID 72 (L): C 178.963 178.963 178.958 0.005 RESID 72 (L): CA 57.444 57.444 58.131 -0.687 RESID 72 (L): CB 41.017 41.017 42.096 -1.079 RESID 72 (L): H 7.738 7.738 7.487 0.251 RESID 73 (T): N 109.432 109.432 109.995 -0.563 RESID 73 (T): C 177.481 177.481 176.424 1.057 RESID 73 (T): CA 65.128 65.128 65.290 -0.162 RESID 73 (T): CB 67.720 67.720 68.821 -1.101 RESID 73 (T): H 8.296 8.296 8.736 -0.440 RESID 74 (S): N 115.862 115.862 116.568 -0.706 RESID 74 (S): C 175.361 175.361 175.863 -0.502 RESID 74 (S): CA 60.112 60.112 60.999 -0.887 RESID 74 (S): CB 62.537 62.537 63.385 -0.848 RESID 74 (S): H 7.629 7.629 7.844 -0.215 RESID 75 (Q): N 118.551 118.551 119.204 -0.653 RESID 75 (Q): C 176.316 176.316 176.021 0.295 RESID 75 (Q): CA 56.804 56.804 56.263 0.541 RESID 75 (Q): CB 28.277 28.277 28.766 -0.489 RESID 75 (Q): H 7.640 7.640 7.574 0.066 RESID 76 (L): N 118.313 118.313 113.908 4.405 RESID 76 (L): C 174.160 174.160 176.137 -1.977 RESID 76 (L): CA 54.740 54.740 55.696 -0.956 RESID 76 (L): CB 42.727 42.727 39.273 3.454 RESID 76 (L): H 7.411 7.411 7.221 0.190 RESID 77 (H): N 120.104 120.104 118.438 1.666 RESID 77 (H): C 174.528 174.528 173.868 0.660 RESID 77 (H): CA 54.207 54.207 57.186 -2.979 RESID 77 (H): CB 27.966 27.966 28.127 -0.161 RESID 77 (H): H 8.117 8.117 8.266 -0.149 RESID 78 (I): N 122.298 122.298 121.426 0.872 RESID 78 (I): C 174.240 174.240 175.068 -0.828 RESID 78 (I): CA 61.402 61.402 59.865 1.537 RESID 78 (I): CB 37.591 37.591 39.262 -1.671 RESID 78 (I): H 8.655 8.655 8.133 0.522 RESID 79 (T): N 116.442 116.442 115.784 0.658 RESID 79 (T): C 174.291 174.291 173.982 0.309 RESID 79 (T): CA 61.632 61.632 60.970 0.662 RESID 79 (T): CB 68.704 68.704 68.389 0.315 RESID 79 (T): H 8.245 8.245 7.771 0.474 RESID 84 (Y): N 120.888 120.888 119.746 1.142 RESID 84 (Y): C 176.708 176.708 177.499 -0.791 RESID 84 (Y): CA 60.432 60.432 61.481 -1.049 RESID 84 (Y): CB 36.745 36.745 38.404 -1.659 RESID 84 (Y): H 8.733 8.733 8.208 0.525 RESID 85 (Q): N 114.530 114.530 118.597 -4.067 RESID 85 (Q): C 178.473 178.473 178.224 0.249 RESID 85 (Q): CA 59.294 59.294 59.117 0.177 RESID 85 (Q): CB 26.801 26.801 29.020 -2.219 RESID 85 (Q): H 8.413 8.413 8.194 0.219 RESID 86 (S): N 114.032 114.032 116.790 -2.758 RESID 86 (S): C 178.473 178.473 176.872 1.601 RESID 86 (S): CA 62.175 62.175 61.332 0.843 RESID 86 (S): CB 63.252 63.252 62.930 0.322 RESID 86 (S): H 7.258 7.258 7.463 -0.205 RESID 88 (E): N 119.386 119.386 120.044 -0.658 RESID 88 (E): C 177.199 177.199 178.544 -1.345 RESID 88 (E): CA 58.582 58.582 59.645 -1.063 RESID 88 (E): CB 28.976 28.976 28.846 0.130 RESID 88 (E): H 8.534 8.534 7.845 0.689 RESID 89 (Q): N 114.678 114.678 119.846 -5.168 RESID 89 (Q): C 178.669 178.669 178.428 0.241 RESID 89 (Q): CA 58.582 58.582 59.033 -0.451 RESID 89 (Q): CB 27.422 27.422 28.534 -1.112 RESID 89 (Q): H 7.500 7.500 7.673 -0.173 RESID 90 (V): N 118.174 118.174 119.136 -0.962 RESID 90 (V): C 178.081 178.081 177.219 0.862 RESID 90 (V): CA 65.555 65.555 65.743 -0.188 RESID 90 (V): CB 30.607 30.607 31.717 -1.110 RESID 90 (V): H 7.017 7.017 7.636 -0.619 RESID 91 (V): N 119.489 119.489 120.732 -1.243 RESID 91 (V): C 177.914 177.914 178.069 -0.155 RESID 91 (V): CA 65.769 65.769 66.397 -0.628 RESID 91 (V): CB 30.291 30.291 30.963 -0.672 RESID 91 (V): H 7.833 7.833 7.856 -0.023 RESID 92 (N): N 117.180 117.180 118.254 -1.074 RESID 92 (N): C 179.110 179.110 177.374 1.736 RESID 92 (N): CA 54.918 54.918 56.261 -1.343 RESID 92 (N): CB 35.968 35.968 38.550 -2.582 RESID 92 (N): H 8.368 8.368 8.556 -0.188 RESID 93 (E): N 118.476 118.476 118.861 -0.385 RESID 93 (E): C 179.355 179.355 179.188 0.167 RESID 93 (E): CA 58.405 58.405 58.992 -0.587 RESID 93 (E): CB 27.733 27.733 29.973 -2.240 RESID 93 (E): H 7.213 7.213 7.943 -0.730 RESID 94 (L): N 120.889 120.889 121.762 -0.873 RESID 94 (L): C 178.473 178.473 178.376 0.097 RESID 94 (L): CA 57.017 57.017 57.309 -0.292 RESID 94 (L): CB 39.930 39.930 42.044 -2.114 RESID 94 (L): H 7.446 7.446 7.863 -0.417 RESID 95 (F): N 112.902 112.902 118.564 -5.662 RESID 95 (F): C 176.586 176.586 176.435 0.151 RESID 95 (F): CA 57.159 57.159 58.510 -1.351 RESID 95 (F): CB 38.221 38.221 38.740 -0.519 RESID 95 (F): H 6.916 6.916 8.390 -1.474 RESID 96 (R): N 123.729 123.729 117.883 5.846 RESID 96 (R): C 177.272 177.272 176.700 0.572 RESID 96 (R): CA 59.223 59.223 57.852 1.371 RESID 96 (R): CB 28.432 28.432 30.331 -1.899 RESID 96 (R): H 7.126 7.126 7.413 -0.287 RESID 97 (D): N 116.576 116.576 115.581 0.995 RESID 97 (D): C 175.687 175.687 174.471 1.216 RESID 97 (D): CA 53.673 53.673 54.025 -0.352 RESID 97 (D): CB 40.045 40.045 43.029 -2.985 RESID 97 (D): H 8.644 8.644 7.755 0.889 RESID 98 (G): N 108.551 108.551 107.154 1.397 RESID 98 (G): C 172.690 172.690 172.746 -0.056 RESID 98 (G): CA 43.250 43.250 44.912 -1.662 RESID 98 (G): H 7.463 7.463 7.493 -0.030 RESID 99 (V): N 120.630 120.630 122.344 -1.714 RESID 99 (V): C 174.503 174.503 174.231 0.272 RESID 99 (V): CA 62.318 62.318 62.663 -0.345 RESID 99 (V): CB 30.763 30.763 32.318 -1.555 RESID 99 (V): H 8.184 8.184 8.290 -0.106 RESID 100 (N): N 115.485 115.485 116.053 -0.568 RESID 100 (N): C 175.239 175.239 176.094 -0.855 RESID 100 (N): CA 51.361 51.361 54.317 -2.956 RESID 100 (N): CB 38.920 38.920 39.385 -0.465 RESID 100 (N): H 6.241 6.241 7.777 -1.536 RESID 101 (W): N 118.266 118.266 119.108 -0.842 RESID 101 (W): C 178.301 178.301 175.747 2.554 RESID 101 (W): CA 60.539 60.539 58.492 2.047 RESID 101 (W): CB 29.830 29.830 28.690 1.140 RESID 101 (W): H 8.409 8.409 8.501 -0.092 RESID 102 (G): N 106.147 106.147 107.253 -1.106 RESID 102 (G): C 177.640 177.640 174.712 2.928 RESID 102 (G): CA 46.914 46.914 44.750 2.164 RESID 102 (G): H 8.504 8.504 7.354 1.150 RESID 103 (R): N 121.347 121.347 121.901 -0.554 RESID 103 (R): C 177.738 177.738 178.189 -0.451 RESID 103 (R): CA 57.942 57.942 58.129 -0.187 RESID 103 (R): CB 30.219 30.219 29.851 0.368 RESID 103 (R): H 8.099 8.099 8.160 -0.061 RESID 104 (I): N 120.930 120.930 119.916 1.014 RESID 104 (I): C 178.197 178.197 177.475 0.722 RESID 104 (I): CA 66.535 66.535 64.841 1.694 RESID 104 (I): CB 36.045 36.045 37.990 -1.945 RESID 104 (I): H 7.690 7.690 8.114 -0.424 RESID 105 (V): N 120.938 120.938 119.338 1.600 RESID 105 (V): C 177.854 177.854 177.655 0.199 RESID 105 (V): CA 67.458 67.458 66.368 1.090 RESID 105 (V): CB 30.374 30.374 30.890 -0.516 RESID 105 (V): H 8.245 8.245 7.530 0.715 RESID 106 (A): N 121.165 121.165 121.735 -0.570 RESID 106 (A): C 178.284 178.284 178.778 -0.494 RESID 106 (A): CA 54.598 54.598 54.410 0.188 RESID 106 (A): CB 17.515 17.515 18.572 -1.057 RESID 106 (A): H 7.529 7.529 7.897 -0.368 RESID 107 (F): N 119.242 119.242 121.245 -2.003 RESID 107 (F): C 176.390 176.390 176.774 -0.384 RESID 107 (F): CA 60.173 60.173 61.604 -1.431 RESID 107 (F): CB 37.087 37.087 39.020 -1.933 RESID 107 (F): H 7.974 7.974 7.762 0.212 RESID 108 (F): N 120.009 120.009 116.502 3.507 RESID 108 (F): C 177.640 177.640 176.886 0.754 RESID 108 (F): CA 62.424 62.424 60.176 2.248 RESID 108 (F): CB 35.346 35.346 37.224 -1.878 RESID 108 (F): H 7.946 7.946 7.861 0.085 RESID 109 (S): N 114.631 114.631 115.171 -0.540 RESID 109 (S): C 177.770 177.770 176.300 1.470 RESID 109 (S): CA 63.349 63.349 61.554 1.795 RESID 109 (S): H 8.424 8.424 7.238 1.186 RESID 110 (F): N 124.230 124.230 123.452 0.778 RESID 110 (F): C 176.708 176.708 176.871 -0.163 RESID 110 (F): CA 59.614 59.614 59.237 0.377 RESID 110 (F): CB 37.444 37.444 38.961 -1.516 RESID 110 (F): H 9.052 9.052 8.628 0.424 RESID 111 (G): N 105.893 105.893 106.081 -0.188 RESID 111 (G): C 176.795 176.795 175.716 1.079 RESID 111 (G): CA 47.376 47.376 46.516 0.860 RESID 111 (G): H 7.926 7.926 8.274 -0.348 RESID 112 (G): N 107.410 107.410 109.022 -1.612 RESID 112 (G): C 174.650 174.650 175.383 -0.733 RESID 112 (G): CA 47.305 47.305 46.129 1.176 RESID 112 (G): H 8.799 8.799 7.567 1.232 RESID 113 (A): N 124.313 124.313 125.294 -0.981 RESID 113 (A): C 181.300 181.300 179.448 1.852 RESID 113 (A): CA 54.527 54.527 54.919 -0.392 RESID 113 (A): CB 17.483 17.483 18.275 -0.792 RESID 113 (A): H 8.212 8.212 7.631 0.581 RESID 114 (L): N 118.878 118.878 118.674 0.204 RESID 114 (L): C 180.286 180.286 179.058 1.228 RESID 114 (L): CA 56.982 56.982 57.819 -0.837 RESID 114 (L): CB 41.017 41.017 41.336 -0.319 RESID 114 (L): H 8.161 8.161 7.859 0.302 RESID 115 (C): N 119.002 119.002 118.296 0.706 RESID 115 (C): C 176.087 176.087 177.260 -1.173 RESID 115 (C): CA 63.944 63.944 64.183 -0.239 RESID 115 (C): CB 25.635 25.635 26.562 -0.927 RESID 115 (C): H 8.070 8.070 7.700 0.370 RESID 116 (V): N 118.737 118.737 120.747 -2.010 RESID 116 (V): C 177.494 177.494 178.497 -1.003 RESID 116 (V): CA 66.762 66.762 67.187 -0.425 RESID 116 (V): CB 30.763 30.763 31.844 -1.081 RESID 116 (V): H 7.995 7.995 8.475 -0.480 RESID 117 (E): N 118.886 118.886 119.389 -0.503 RESID 117 (E): C 178.424 178.424 178.776 -0.352 RESID 117 (E): CA 58.760 58.760 59.529 -0.769 RESID 117 (E): CB 28.054 28.054 29.413 -1.359 RESID 117 (E): H 8.059 8.059 8.408 -0.349 RESID 118 (S): N 113.417 113.417 114.998 -1.581 RESID 118 (S): C 175.607 175.607 176.854 -1.247 RESID 118 (S): CA 62.638 62.638 61.191 1.447 RESID 118 (S): CB 61.061 61.061 63.156 -2.095 RESID 118 (S): H 7.626 7.626 7.622 0.004 RESID 119 (V): N 120.612 120.612 121.552 -0.940 RESID 119 (V): C 179.713 179.713 178.147 1.566 RESID 119 (V): CA 66.225 66.225 65.768 0.457 RESID 119 (V): CB 30.079 30.079 31.167 -1.088 RESID 119 (V): H 7.297 7.297 7.804 -0.507 RESID 120 (D): N 122.546 122.546 120.647 1.899 RESID 120 (D): C 178.057 178.057 177.191 0.866 RESID 120 (D): CA 56.989 56.989 56.528 0.461 RESID 120 (D): CB 39.923 39.923 40.831 -0.908 RESID 120 (D): H 8.264 8.264 8.051 0.213 RESID 121 (K): N 115.636 115.636 117.050 -1.414 RESID 121 (K): C 175.159 175.159 176.593 -1.434 RESID 121 (K): CA 55.260 55.260 56.243 -0.983 RESID 121 (K): CB 30.775 30.775 33.234 -2.459 RESID 121 (K): H 7.558 7.558 7.442 0.116 RESID 122 (E): N 113.915 113.915 116.107 -2.192 RESID 122 (E): C 176.109 176.109 176.105 0.004 RESID 122 (E): CA 57.307 57.307 58.020 -0.713 RESID 122 (E): CB 25.332 25.332 27.631 -2.299 RESID 122 (E): H 7.826 7.826 7.849 -0.023 RESID 124 (Q): N 119.233 119.233 119.827 -0.594 RESID 124 (Q): C 177.640 177.640 176.825 0.815 RESID 124 (Q): CA 59.472 59.472 56.680 2.792 RESID 124 (Q): CB 26.490 26.490 28.909 -2.419 RESID 124 (Q): H 8.626 8.626 8.309 0.317 RESID 125 (V): N 117.011 117.011 112.287 4.724 RESID 125 (V): C 175.826 175.826 175.831 -0.005 RESID 125 (V): CA 63.136 63.136 63.439 -0.303 RESID 125 (V): CB 30.297 30.297 29.252 1.045 RESID 125 (V): H 7.870 7.870 8.538 -0.668 RESID 126 (L): N 117.058 117.058 113.846 3.212 RESID 126 (L): C 178.096 178.096 177.746 0.350 RESID 126 (L): CA 55.085 55.085 55.804 -0.719 RESID 126 (L): CB 40.273 40.273 42.381 -2.108 RESID 126 (L): H 7.747 7.747 7.592 0.155 RESID 127 (V): N 119.457 119.457 122.453 -2.996 RESID 127 (V): C 177.150 177.150 177.844 -0.694 RESID 127 (V): CA 67.156 67.156 67.109 0.047 RESID 127 (V): CB 29.753 29.753 31.177 -1.423 RESID 127 (V): H 7.306 7.306 7.927 -0.621 RESID 128 (S): N 110.647 110.647 111.934 -1.287 RESID 128 (S): C 177.222 177.222 176.373 0.849 RESID 128 (S): CA 60.752 60.752 61.116 -0.364 RESID 128 (S): CB 61.605 61.605 62.825 -1.220 RESID 128 (S): H 8.237 8.237 8.527 -0.290 RESID 129 (R): N 123.100 123.100 122.059 1.041 RESID 129 (R): C 175.802 175.802 178.763 -2.961 RESID 129 (R): CA 58.227 58.227 58.489 -0.262 RESID 129 (R): CB 28.199 28.199 30.073 -1.874 RESID 129 (R): H 6.564 6.564 7.707 -1.143 RESID 130 (I): N 118.182 118.182 117.950 0.232 RESID 130 (I): C 178.156 178.156 177.857 0.299 RESID 130 (I): CA 64.346 64.346 65.108 -0.762 RESID 130 (I): CB 36.682 36.682 37.480 -0.798 RESID 130 (I): H 7.955 7.955 8.657 -0.702 RESID 131 (A): N 119.029 119.029 121.977 -2.948 RESID 131 (A): C 179.593 179.593 179.295 0.298 RESID 131 (A): CA 54.598 54.598 55.068 -0.470 RESID 131 (A): CB 17.388 17.388 18.060 -0.672 RESID 131 (A): H 7.582 7.582 8.509 -0.927 RESID 132 (A): N 120.336 120.336 122.134 -1.798 RESID 132 (A): C 181.095 181.095 179.755 1.340 RESID 132 (A): CA 54.598 54.598 54.744 -0.146 RESID 132 (A): CB 16.701 16.701 18.467 -1.766 RESID 132 (A): H 7.224 7.224 7.803 -0.579 RESID 133 (W): N 121.194 121.194 121.155 0.039 RESID 133 (W): C 179.698 179.698 178.677 1.021 RESID 133 (W): CA 57.302 57.302 60.339 -3.037 RESID 133 (W): CB 27.655 27.655 29.963 -2.308 RESID 133 (W): H 8.925 8.925 8.793 0.132 RESID 134 (M): N 116.987 116.987 118.179 -1.192 RESID 134 (M): C 178.277 178.277 178.441 -0.164 RESID 134 (M): CA 59.578 59.578 57.817 1.761 RESID 134 (M): CB 33.559 33.559 32.031 1.528 RESID 134 (M): H 8.863 8.863 8.391 0.472 RESID 135 (A): N 120.523 120.523 121.379 -0.856 RESID 135 (A): C 179.298 179.298 179.624 -0.326 RESID 135 (A): CA 55.433 55.433 55.483 -0.050 RESID 135 (A): CB 16.637 16.637 18.369 -1.732 RESID 135 (A): H 8.152 8.152 8.446 -0.294 RESID 136 (T): N 116.715 116.715 114.241 2.474 RESID 136 (T): C 175.106 175.106 176.423 -1.317 RESID 136 (T): CA 66.729 66.729 66.290 0.439 RESID 136 (T): CB 68.441 68.441 68.717 -0.276 RESID 136 (T): H 8.532 8.532 8.254 0.278 RESID 137 (Y): N 123.204 123.204 122.215 0.989 RESID 137 (Y): C 179.592 179.592 178.380 1.212 RESID 137 (Y): CA 63.065 63.065 61.828 1.237 RESID 137 (Y): CB 37.988 37.988 37.858 0.130 RESID 137 (Y): H 8.809 8.809 7.688 1.121 RESID 138 (L): N 119.247 119.247 120.683 -1.436 RESID 138 (L): C 178.385 178.385 178.146 0.239 RESID 138 (L): CA 58.938 58.938 58.078 0.860 RESID 138 (L): CB 41.708 41.708 41.934 -0.226 RESID 138 (L): H 8.742 8.742 8.393 0.349 RESID 139 (N): N 117.122 117.122 115.617 1.505 RESID 139 (N): C 176.417 176.417 176.691 -0.274 RESID 139 (N): CA 56.448 56.448 55.192 1.256 RESID 139 (N): CB 38.652 38.652 38.697 -0.045 RESID 139 (N): H 8.307 8.307 7.908 0.399 RESID 140 (D): N 115.394 115.394 119.149 -3.755 RESID 140 (D): C 177.919 177.919 177.119 0.800 RESID 140 (D): CA 55.953 55.953 56.678 -0.725 RESID 140 (D): CB 39.386 39.386 41.128 -1.742 RESID 140 (D): H 8.439 8.439 8.228 0.211 RESID 141 (H): N 111.695 111.695 113.350 -1.655 RESID 141 (H): C 175.949 175.949 176.262 -0.313 RESID 141 (H): CA 56.057 56.057 56.905 -0.848 RESID 141 (H): CB 29.908 29.908 33.196 -3.288 RESID 141 (H): H 8.043 8.043 7.631 0.412 RESID 142 (L): N 117.054 117.054 122.268 -5.214 RESID 142 (L): C 176.530 176.530 177.975 -1.445 RESID 142 (L): CA 55.309 55.309 58.148 -2.839 RESID 142 (L): CB 42.338 42.338 41.952 0.386 RESID 142 (L): H 7.198 7.198 8.230 -1.032 RESID 143 (E): N 121.335 121.335 120.289 1.046 RESID 143 (E): C 173.964 173.964 175.486 -1.522 RESID 143 (E): CA 60.254 60.254 60.430 -0.176 RESID 143 (E): CB 26.257 26.257 27.516 -1.259 RESID 143 (E): H 8.565 8.565 7.974 0.591 RESID 145 (W): N 117.973 117.973 120.035 -2.062 RESID 145 (W): C 179.526 179.526 177.465 2.061 RESID 145 (W): CA 61.606 61.606 59.405 2.201 RESID 145 (W): CB 27.888 27.888 29.874 -1.986 RESID 145 (W): H 7.078 7.078 8.138 -1.060 RESID 146 (I): N 122.101 122.101 111.546 10.555 RESID 146 (I): C 179.110 179.110 177.359 1.751 RESID 146 (I): CA 65.334 65.334 61.257 4.077 RESID 146 (I): CB 36.822 36.822 37.593 -0.771 RESID 146 (I): H 8.389 8.389 7.581 0.808 RESID 147 (Q): N 116.344 116.344 121.636 -5.292 RESID 147 (Q): C 179.526 179.526 177.535 1.991 RESID 147 (Q): CA 58.013 58.013 58.377 -0.364 RESID 147 (Q): CB 26.723 26.723 27.695 -0.972 RESID 147 (Q): H 8.376 8.376 8.160 0.216 RESID 148 (E): N 118.913 118.913 120.299 -1.386 RESID 148 (E): C 176.880 176.880 178.526 -1.646 RESID 148 (E): CA 57.373 57.373 60.026 -2.653 RESID 148 (E): CB 28.432 28.432 29.457 -1.025 RESID 148 (E): H 7.504 7.504 7.841 -0.337 RESID 149 (N): N 116.616 116.616 114.025 2.591 RESID 149 (N): C 173.964 173.964 176.843 -2.879 RESID 149 (N): CA 53.246 53.246 53.629 -0.383 RESID 149 (N): CB 37.133 37.133 39.768 -2.635 RESID 149 (N): H 7.070 7.070 8.084 -1.014 RESID 150 (G): N 104.750 104.750 106.229 -1.479 RESID 150 (G): C 176.022 176.022 174.172 1.850 RESID 150 (G): CA 45.242 45.242 45.572 -0.330 RESID 150 (G): H 7.313 7.313 8.070 -0.757 RESID 151 (G): N 108.385 108.385 107.198 1.187 RESID 151 (G): C 173.449 173.449 175.696 -2.247 RESID 151 (G): CA 44.032 44.032 45.377 -1.345 RESID 151 (G): H 8.452 8.452 7.455 0.997 RESID 152 (W): N 118.092 118.092 121.872 -3.780 RESID 152 (W): C 178.571 178.571 178.405 0.166 RESID 152 (W): CA 60.077 60.077 60.539 -0.462 RESID 152 (W): CB 28.588 28.588 29.423 -0.835 RESID 152 (W): H 8.644 8.644 9.252 -0.608 RESID 153 (D): N 117.758 117.758 118.422 -0.664 RESID 153 (D): C 179.796 179.796 178.721 1.075 RESID 153 (D): CA 57.302 57.302 57.922 -0.620 RESID 153 (D): CB 39.231 39.231 41.129 -1.898 RESID 153 (D): H 8.827 8.827 8.396 0.431 RESID 154 (T): N 116.817 116.817 117.316 -0.499 RESID 154 (T): C 175.352 175.352 176.218 -0.866 RESID 154 (T): CA 65.910 65.910 66.481 -0.571 RESID 154 (T): CB 67.712 67.712 68.877 -1.165 RESID 154 (T): H 7.494 7.494 7.497 -0.003 RESID 155 (F): N 122.196 122.196 121.782 0.414 RESID 155 (F): C 176.831 176.831 177.549 -0.718 RESID 155 (F): CA 61.286 61.286 61.448 -0.162 RESID 155 (F): CB 36.667 36.667 38.445 -1.778 RESID 155 (F): H 6.477 6.477 8.715 -2.238 RESID 156 (V): N 117.387 117.387 118.799 -1.412 RESID 156 (V): C 178.497 178.497 178.349 0.148 RESID 156 (V): CA 66.231 66.231 66.710 -0.479 RESID 156 (V): CB 30.685 30.685 31.096 -0.411 RESID 156 (V): H 7.788 7.788 8.214 -0.426 RESID 157 (E): N 119.876 119.876 120.385 -0.509 RESID 157 (E): C 178.399 178.399 177.806 0.593 RESID 157 (E): CA 58.760 58.760 59.416 -0.656 RESID 157 (E): CB 28.277 28.277 29.707 -1.430 RESID 157 (E): H 7.409 7.409 8.026 -0.617 RESID 158 (L): N 117.194 117.194 119.263 -2.069 RESID 158 (L): C 178.595 178.595 179.211 -0.616 RESID 158 (L): CA 56.377 56.377 57.653 -1.276 RESID 158 (L): CB 42.571 42.571 42.440 0.132 RESID 158 (L): H 7.584 7.584 7.755 -0.171 RESID 159 (Y): N 115.549 115.549 120.436 -4.887 RESID 159 (Y): C 177.032 177.032 177.232 -0.200 RESID 159 (Y): CA 59.116 59.116 60.012 -0.896 RESID 159 (Y): CB 37.599 37.599 38.727 -1.128 RESID 159 (Y): H 8.099 8.099 8.705 -0.606 RESID 160 (G): N 108.334 108.334 105.539 2.795 RESID 160 (G): C 173.973 173.973 173.734 0.239 RESID 160 (G): CA 45.064 45.064 44.573 0.491 RESID 160 (G): H 8.020 8.020 8.004 0.016 RESID 161 (N): N 118.189 118.189 118.370 -0.181 RESID 161 (N): C 175.513 175.513 173.227 2.286 RESID 161 (N): CA 53.104 53.104 54.240 -1.136 RESID 161 (N): CB 38.203 38.203 38.611 -0.408 RESID 161 (N): H 8.327 8.327 7.743 0.584 RESID 162 (N): N 119.022 119.022 117.488 1.534 RESID 162 (N): C 175.690 175.690 174.390 1.300 RESID 162 (N): CA 53.424 53.424 53.312 0.112 RESID 162 (N): CB 38.203 38.203 40.371 -2.168 RESID 162 (N): H 8.363 8.363 8.348 0.015 RESID 163 (A): N 123.275 123.275 126.457 -3.182 RESID 163 (A): C 178.598 178.598 178.527 0.071 RESID 163 (A): CA 53.238 53.238 54.455 -1.217 RESID 163 (A): CB 17.611 17.611 19.342 -1.731 RESID 163 (A): H 8.103 8.103 8.651 -0.548 RESID 164 (A): N 121.521 121.521 119.679 1.842 RESID 164 (A): C 178.642 178.642 178.076 0.566 RESID 164 (A): CA 52.584 52.584 54.033 -1.449 RESID 164 (A): CB 17.819 17.819 18.523 -0.704 RESID 164 (A): H 8.053 8.053 8.506 -0.453 RESID 165 (A): N 122.101 122.101 119.253 2.848 RESID 165 (A): C 179.124 179.124 179.408 -0.284 RESID 165 (A): CA 53.139 53.139 52.930 0.209 RESID 165 (A): CB 17.978 17.978 19.212 -1.234 RESID 165 (A): H 7.949 7.949 7.867 0.082 RESID 166 (E): N 118.381 118.381 119.351 -0.970 RESID 166 (E): C 177.664 177.664 177.850 -0.186 RESID 166 (E): CA 57.088 57.088 58.852 -1.764 RESID 166 (E): CB 28.354 28.354 29.164 -0.810 RESID 166 (E): H 8.202 8.202 8.027 0.175 RESID 167 (S): N 115.193 115.193 115.558 -0.365 RESID 167 (S): C 175.312 175.312 174.981 0.331 RESID 167 (S): CA 58.831 58.831 60.587 -1.756 RESID 167 (S): CB 62.537 62.537 63.513 -0.976 RESID 167 (S): H 8.029 8.029 7.590 0.439 RESID 168 (R): N 121.696 121.696 119.125 2.571 RESID 168 (R): C 176.880 176.880 175.135 1.745 RESID 168 (R): CA 56.163 56.163 56.515 -0.352 RESID 168 (R): CB 29.209 29.209 29.698 -0.489 RESID 168 (R): H 7.967 7.967 8.096 -0.129 RESID 169 (K): N 120.917 120.917 115.558 5.359 RESID 169 (K): C 177.640 177.640 175.341 2.299 RESID 169 (K): CA 56.697 56.697 57.103 -0.406 RESID 169 (K): CB 31.462 31.462 32.565 -1.103 RESID 169 (K): H 8.011 8.011 8.063 -0.052 RESID 170 (G): N 109.155 109.155 109.048 0.107 RESID 170 (G): C 174.479 174.479 172.821 1.658 RESID 170 (G): CA 45.064 45.064 45.318 -0.254 RESID 170 (G): H 8.329 8.329 8.348 -0.019 RESID 171 (Q): N 119.292 119.292 122.433 -3.141 RESID 171 (Q): C 176.463 176.463 174.662 1.801 RESID 171 (Q): CA 55.666 55.666 54.983 0.683 RESID 171 (Q): CB 28.199 28.199 29.765 -1.566 RESID 171 (Q): H 8.035 8.035 8.226 -0.191 RESID 172 (E): N 121.703 121.703 119.488 2.215 RESID 172 (E): C 176.414 176.414 175.278 1.136 RESID 172 (E): CA 56.341 56.341 56.591 -0.250 RESID 172 (E): CB 28.821 28.821 29.980 -1.159 RESID 172 (E): H 8.405 8.405 8.349 0.056 RESID 173 (R): N 121.852 121.852 121.469 0.383 RESID 173 (R): C 176.365 176.365 174.647 1.718 RESID 173 (R): CA 56.199 56.199 56.206 -0.007 RESID 173 (R): CB 29.131 29.131 30.992 -1.861 RESID 173 (R): H 8.335 8.335 8.392 -0.057 RESID 174 (L): N 122.640 122.640 118.965 3.675 RESID 174 (L): C 176.523 176.523 176.372 0.151 RESID 174 (L): CA 54.768 54.768 56.672 -1.904 RESID 174 (L): CB 40.784 40.784 41.764 -0.980 RESID 174 (L): H 8.082 8.082 8.217 -0.135 RESID 175 (E): N 125.909 125.909 118.181 7.728 RESID 175 (E): C 181.029 181.029 176.139 4.890 RESID 175 (E): CA 57.398 57.398 56.617 0.781 RESID 175 (E): CB 30.050 30.050 31.249 -1.199 RESID 175 (E): H 7.785 7.785 8.754 -0.969 N HA C CA CB H RESID 5 (M): 1.595 ----- 0.065 1.280 -0.097 0.109 RESID 6 (S): -1.954 ----- -0.142 -2.386 -0.435 0.174 RESID 7 (Q): -0.033 ----- -0.763 -2.658 -0.660 -0.328 RESID 8 (S): 1.920 ----- 0.369 -2.107 -0.250 -0.118 RESID 9 (N): 0.707 ----- -0.424 -0.932 -1.478 0.793 RESID 10 (R): -0.692 ----- -1.029 -0.793 -2.163 -0.790 RESID 11 (E): -1.785 ----- 0.621 -0.035 -1.222 -0.421 RESID 12 (L): -0.986 ----- -0.439 -0.663 -1.260 -0.575 RESID 13 (V): -1.185 ----- -1.153 0.105 -0.261 -0.229 RESID 14 (V): -4.292 ----- 0.753 -0.166 -0.994 0.239 RESID 15 (D): -0.925 ----- -1.119 1.481 2.019 -0.617 RESID 16 (F): -1.295 ----- 0.926 1.395 0.235 0.416 RESID 17 (L): -3.100 ----- 0.892 -0.751 -1.688 0.619 RESID 18 (S): -2.002 ----- 0.800 0.261 -0.417 -0.032 RESID 19 (Y): 1.865 ----- 0.405 -2.684 -1.309 -0.300 RESID 20 (K): -0.480 ----- 1.473 -2.521 -3.850 0.343 RESID 21 (L): -1.614 ----- 1.596 -0.397 -2.359 0.648 RESID 22 (S): 4.018 ----- 3.485 0.252 ----- 0.521 RESID 23 (Q): 1.809 ----- -0.164 -0.364 -0.858 -0.469 RESID 24 (K): -1.112 ----- -0.980 -2.637 -1.612 -0.176 RESID 25 (G): 0.354 ----- 1.185 -0.077 ----- -0.196 RESID 26 (Y): 4.208 ----- 1.524 -0.532 1.293 0.645 RESID 27 (S): -3.765 ----- -1.435 0.776 -0.544 -0.011 RESID 28 (W): 0.204 ----- 0.889 0.221 1.571 -0.489 RESID 29 (S): -3.021 ----- 0.014 -0.576 -0.571 0.897 RESID 30 (Q): 1.715 ----- -0.021 0.171 -2.407 -0.145 RESID 31 (F): -0.006 ----- 0.498 -3.241 1.116 -0.929 RESID 32 (S): 1.307 ----- 0.566 0.498 -2.108 -0.330 RESID 33 (D): 3.314 ----- -0.101 -0.704 -0.694 -0.324 RESID 34 (V): 0.108 ----- 0.539 0.081 -0.722 0.097 RESID 35 (E): 3.163 ----- 1.122 -1.398 -1.234 0.262 RESID 36 (E): -2.528 ----- 1.658 0.093 -0.240 -0.455 RESID 37 (N): -1.329 ----- 1.598 -0.050 -2.207 0.069 RESID 38 (R): 1.225 ----- 2.829 -1.383 -0.086 -0.380 RESID 39 (T): 2.650 ----- -0.178 0.156 -0.440 -0.032 RESID 40 (E): -0.797 ----- -0.948 -0.899 -0.680 -0.343 RESID 41 (A): 2.446 ----- -0.808 -2.124 -0.273 0.134 RESID 43 (E): 2.883 ----- 1.341 -1.071 0.420 -0.106 RESID 44 (G): 3.310 ----- 1.080 -0.879 ----- 0.254 RESID 45 (T): 1.601 ----- 0.793 -0.046 -0.644 0.309 RESID 46 (E): 0.089 ----- 0.579 -0.756 -1.685 0.361 RESID 47 (S): 5.278 ----- 0.940 0.584 -1.487 0.603 RESID 48 (E): 0.108 ----- 0.243 -0.544 -1.237 -0.652 RESID 49 (A): -1.785 ----- 1.926 -0.512 -0.587 -0.030 RESID 50 (V): -0.209 ----- -0.487 -0.480 -0.806 -0.401 RESID 51 (K): -2.945 ----- 0.514 -0.526 -0.990 -0.219 RESID 52 (Q): -1.917 ----- -0.524 0.211 -1.454 0.209 RESID 53 (A): -3.322 ----- 0.470 -0.377 -1.197 -0.004 RESID 54 (L): 0.591 ----- 0.723 0.898 -0.589 0.346 RESID 55 (R): -1.513 ----- 0.297 1.190 -0.949 -0.128 RESID 56 (E): -3.330 ----- 1.183 -0.578 -1.364 -0.775 RESID 57 (A): 1.242 ----- 1.862 -0.200 -0.097 0.762 RESID 58 (G): 1.573 ----- -0.605 -0.285 ----- 0.644 RESID 59 (D): -0.867 ----- 1.208 -0.591 -2.208 -0.340 RESID 60 (E): 0.179 ----- -1.099 -0.446 -1.726 -0.023 RESID 61 (F): 2.164 ----- -1.208 0.535 -0.707 0.256 RESID 62 (E): -4.881 ----- -1.330 -1.409 -1.831 -0.497 RESID 63 (L): -2.522 ----- 0.274 -0.954 -1.141 -1.129 RESID 64 (R): 2.206 ----- 1.368 0.404 -1.774 0.314 RESID 65 (Y): 0.339 ----- 1.149 -0.666 -3.283 0.103 RESID 66 (R): -1.260 ----- 1.100 1.068 -1.363 -0.996 RESID 67 (R): -1.394 ----- 0.147 -0.841 -1.080 0.467 RESID 68 (A): 1.049 ----- 0.376 -0.495 -0.407 -0.432 RESID 69 (F): 1.616 ----- -0.019 0.382 -0.112 0.853 RESID 70 (S): -1.170 ----- 0.979 -0.634 -0.739 0.173 RESID 71 (D): -0.465 ----- 0.163 -1.478 -1.481 0.673 RESID 72 (L): 0.887 ----- 0.005 -0.687 -1.079 0.251 RESID 73 (T): -0.563 ----- 1.057 -0.162 -1.101 -0.440 RESID 74 (S): -0.706 ----- -0.502 -0.887 -0.848 -0.215 RESID 75 (Q): -0.653 ----- 0.295 0.541 -0.489 0.066 RESID 76 (L): 4.405 ----- -1.977 -0.956 3.454 0.190 RESID 77 (H): 1.666 ----- 0.660 -2.979 -0.161 -0.149 RESID 78 (I): 0.872 ----- -0.828 1.537 -1.671 0.522 RESID 79 (T): 0.658 ----- 0.309 0.662 0.315 0.474 RESID 84 (Y): 1.142 ----- -0.791 -1.049 -1.659 0.525 RESID 85 (Q): -4.067 ----- 0.249 0.177 -2.219 0.219 RESID 86 (S): -2.758 ----- 1.601 0.843 0.322 -0.205 RESID 88 (E): -0.658 ----- -1.345 -1.063 0.130 0.689 RESID 89 (Q): -5.168 ----- 0.241 -0.451 -1.112 -0.173 RESID 90 (V): -0.962 ----- 0.862 -0.188 -1.110 -0.619 RESID 91 (V): -1.243 ----- -0.155 -0.628 -0.672 -0.023 RESID 92 (N): -1.074 ----- 1.736 -1.343 -2.582 -0.188 RESID 93 (E): -0.385 ----- 0.167 -0.587 -2.240 -0.730 RESID 94 (L): -0.873 ----- 0.097 -0.292 -2.114 -0.417 RESID 95 (F): -5.662 ----- 0.151 -1.351 -0.519 -1.474 RESID 96 (R): 5.846 ----- 0.572 1.371 -1.899 -0.287 RESID 97 (D): 0.995 ----- 1.216 -0.352 -2.985 0.889 RESID 98 (G): 1.397 ----- -0.056 -1.662 ----- -0.030 RESID 99 (V): -1.714 ----- 0.272 -0.345 -1.555 -0.106 RESID 100 (N): -0.568 ----- -0.855 -2.956 -0.465 -1.536 RESID 101 (W): -0.842 ----- 2.554 2.047 1.140 -0.092 RESID 102 (G): -1.106 ----- 2.928 2.164 ----- 1.150 RESID 103 (R): -0.554 ----- -0.451 -0.187 0.368 -0.061 RESID 104 (I): 1.014 ----- 0.722 1.694 -1.945 -0.424 RESID 105 (V): 1.600 ----- 0.199 1.090 -0.516 0.715 RESID 106 (A): -0.570 ----- -0.494 0.188 -1.057 -0.368 RESID 107 (F): -2.003 ----- -0.384 -1.431 -1.933 0.212 RESID 108 (F): 3.507 ----- 0.754 2.248 -1.878 0.085 RESID 109 (S): -0.540 ----- 1.470 1.795 ----- 1.186 RESID 110 (F): 0.778 ----- -0.163 0.377 -1.516 0.424 RESID 111 (G): -0.188 ----- 1.079 0.860 ----- -0.348 RESID 112 (G): -1.612 ----- -0.733 1.176 ----- 1.232 RESID 113 (A): -0.981 ----- 1.852 -0.392 -0.792 0.581 RESID 114 (L): 0.204 ----- 1.228 -0.837 -0.319 0.302 RESID 115 (C): 0.706 ----- -1.173 -0.239 -0.927 0.370 RESID 116 (V): -2.010 ----- -1.003 -0.425 -1.081 -0.480 RESID 117 (E): -0.503 ----- -0.352 -0.769 -1.359 -0.349 RESID 118 (S): -1.581 ----- -1.247 1.447 -2.095 0.004 RESID 119 (V): -0.940 ----- 1.566 0.457 -1.088 -0.507 RESID 120 (D): 1.899 ----- 0.866 0.461 -0.908 0.213 RESID 121 (K): -1.414 ----- -1.434 -0.983 -2.459 0.116 RESID 122 (E): -2.192 ----- 0.004 -0.713 -2.299 -0.023 RESID 124 (Q): -0.594 ----- 0.815 2.792 -2.419 0.317 RESID 125 (V): 4.724 ----- -0.005 -0.303 1.045 -0.668 RESID 126 (L): 3.212 ----- 0.350 -0.719 -2.108 0.155 RESID 127 (V): -2.996 ----- -0.694 0.047 -1.423 -0.621 RESID 128 (S): -1.287 ----- 0.849 -0.364 -1.220 -0.290 RESID 129 (R): 1.041 ----- -2.961 -0.262 -1.874 -1.143 RESID 130 (I): 0.232 ----- 0.299 -0.762 -0.798 -0.702 RESID 131 (A): -2.948 ----- 0.298 -0.470 -0.672 -0.927 RESID 132 (A): -1.798 ----- 1.340 -0.146 -1.766 -0.579 RESID 133 (W): 0.039 ----- 1.021 -3.037 -2.308 0.132 RESID 134 (M): -1.192 ----- -0.164 1.761 1.528 0.472 RESID 135 (A): -0.856 ----- -0.326 -0.050 -1.732 -0.294 RESID 136 (T): 2.474 ----- -1.317 0.439 -0.276 0.278 RESID 137 (Y): 0.989 ----- 1.212 1.237 0.130 1.121 RESID 138 (L): -1.436 ----- 0.239 0.860 -0.226 0.349 RESID 139 (N): 1.505 ----- -0.274 1.256 -0.045 0.399 RESID 140 (D): -3.755 ----- 0.800 -0.725 -1.742 0.211 RESID 141 (H): -1.655 ----- -0.313 -0.848 -3.288 0.412 RESID 142 (L): -5.214 ----- -1.445 -2.839 0.386 -1.032 RESID 143 (E): 1.046 ----- -1.522 -0.176 -1.259 0.591 RESID 145 (W): -2.062 ----- 2.061 2.201 -1.986 -1.060 RESID 146 (I): 10.555 ----- 1.751 4.077 -0.771 0.808 RESID 147 (Q): -5.292 ----- 1.991 -0.364 -0.972 0.216 RESID 148 (E): -1.386 ----- -1.646 -2.653 -1.025 -0.337 RESID 149 (N): 2.591 ----- -2.879 -0.383 -2.635 -1.014 RESID 150 (G): -1.479 ----- 1.850 -0.330 ----- -0.757 RESID 151 (G): 1.187 ----- -2.247 -1.345 ----- 0.997 RESID 152 (W): -3.780 ----- 0.166 -0.462 -0.835 -0.608 RESID 153 (D): -0.664 ----- 1.075 -0.620 -1.898 0.431 RESID 154 (T): -0.499 ----- -0.866 -0.571 -1.165 -0.003 RESID 155 (F): 0.414 ----- -0.718 -0.162 -1.778 -2.238 RESID 156 (V): -1.412 ----- 0.148 -0.479 -0.411 -0.426 RESID 157 (E): -0.509 ----- 0.593 -0.656 -1.430 -0.617 RESID 158 (L): -2.069 ----- -0.616 -1.276 0.132 -0.171 RESID 159 (Y): -4.887 ----- -0.200 -0.896 -1.128 -0.606 RESID 160 (G): 2.795 ----- 0.239 0.491 ----- 0.016 RESID 161 (N): -0.181 ----- 2.286 -1.136 -0.408 0.584 RESID 162 (N): 1.534 ----- 1.300 0.112 -2.168 0.015 RESID 163 (A): -3.182 ----- 0.071 -1.217 -1.731 -0.548 RESID 164 (A): 1.842 ----- 0.566 -1.449 -0.704 -0.453 RESID 165 (A): 2.848 ----- -0.284 0.209 -1.234 0.082 RESID 166 (E): -0.970 ----- -0.186 -1.764 -0.810 0.175 RESID 167 (S): -0.365 ----- 0.331 -1.756 -0.976 0.439 RESID 168 (R): 2.571 ----- 1.745 -0.352 -0.489 -0.129 RESID 169 (K): 5.359 ----- 2.299 -0.406 -1.103 -0.052 RESID 170 (G): 0.107 ----- 1.658 -0.254 ----- -0.019 RESID 171 (Q): -3.141 ----- 1.801 0.683 -1.566 -0.191 RESID 172 (E): 2.215 ----- 1.136 -0.250 -1.159 0.056 RESID 173 (R): 0.383 ----- 1.718 -0.007 -1.861 -0.057 RESID 174 (L): 3.675 ----- 0.151 -1.904 -0.980 -0.135 RESID 175 (E): 7.728 ----- 4.890 0.781 -1.199 -0.969 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 164 Average Difference: 0.086 +/- 2.458 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: 1.200 ppm Count: 164 Average Difference: -0.344 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 164 Average Difference: 0.313 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 151 Average Difference: 1.015 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 164 Average Difference: 0.052 +/- 0.554 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 123.982 0.804 RESID 4 (A): C 178.272 178.272 179.778 -1.506 RESID 4 (A): CA 52.566 52.566 54.497 -1.931 RESID 4 (A): CB 18.234 18.234 18.838 -0.604 RESID 4 (A): H 8.414 8.414 8.714 -0.300 RESID 5 (M): N 119.681 119.681 118.161 1.520 RESID 5 (M): C 176.929 176.929 178.050 -1.121 RESID 5 (M): CA 55.594 55.594 58.004 -2.410 RESID 5 (M): CB 31.540 31.540 32.315 -0.775 RESID 5 (M): H 8.336 8.336 8.238 0.098 RESID 6 (S): N 116.162 116.162 115.141 1.021 RESID 6 (S): C 175.924 175.924 176.981 -1.057 RESID 6 (S): CA 59.009 59.009 62.261 -3.252 RESID 6 (S): CB 62.537 62.537 62.943 -0.406 RESID 6 (S): H 8.272 8.272 7.812 0.460 RESID 7 (Q): N 122.263 122.263 119.436 2.827 RESID 7 (Q): C 177.027 177.027 178.146 -1.119 RESID 7 (Q): CA 56.270 56.270 59.102 -2.832 RESID 7 (Q): CB 27.739 27.739 28.426 -0.687 RESID 7 (Q): H 8.314 8.314 8.013 0.301 RESID 8 (S): N 116.625 116.625 116.427 0.198 RESID 8 (S): C 176.457 176.457 176.341 0.116 RESID 8 (S): CA 59.650 59.650 62.027 -2.377 RESID 8 (S): CB 62.226 62.226 62.562 -0.336 RESID 8 (S): H 8.333 8.333 7.708 0.625 RESID 9 (N): N 121.307 121.307 120.502 0.805 RESID 9 (N): C 177.419 177.419 177.324 0.095 RESID 9 (N): CA 55.487 55.487 56.282 -0.795 RESID 9 (N): CB 37.133 37.133 38.875 -1.742 RESID 9 (N): H 8.611 8.611 8.214 0.397 RESID 10 (R): N 119.830 119.830 120.525 -0.695 RESID 10 (R): C 177.615 177.615 178.449 -0.834 RESID 10 (R): CA 59.258 59.258 59.609 -0.351 RESID 10 (R): CB 28.199 28.199 30.367 -2.168 RESID 10 (R): H 7.996 7.996 7.989 0.007 RESID 11 (E): N 117.270 117.270 119.357 -2.087 RESID 11 (E): C 179.649 179.649 178.725 0.924 RESID 11 (E): CA 59.009 59.009 59.299 -0.290 RESID 11 (E): CB 28.121 28.121 29.292 -1.171 RESID 11 (E): H 7.885 7.885 8.304 -0.419 RESID 12 (L): N 119.900 119.900 120.563 -0.663 RESID 12 (L): C 178.473 178.473 178.753 -0.280 RESID 12 (L): CA 57.693 57.693 58.501 -0.808 RESID 12 (L): CB 40.629 40.629 42.053 -1.424 RESID 12 (L): H 7.691 7.691 7.920 -0.229 RESID 13 (V): N 117.320 117.320 118.916 -1.596 RESID 13 (V): C 177.272 177.272 178.281 -1.009 RESID 13 (V): CA 67.156 67.156 67.466 -0.310 RESID 13 (V): CB 31.229 31.229 31.740 -0.511 RESID 13 (V): H 7.629 7.629 7.747 -0.118 RESID 14 (V): N 116.659 116.659 119.609 -2.950 RESID 14 (V): C 178.718 178.718 178.146 0.572 RESID 14 (V): CA 66.516 66.516 65.950 0.566 RESID 14 (V): CB 30.374 30.374 30.686 -0.312 RESID 14 (V): H 8.210 8.210 7.641 0.569 RESID 15 (D): N 120.374 120.374 121.991 -1.617 RESID 15 (D): C 177.557 177.557 178.881 -1.324 RESID 15 (D): CA 58.476 58.476 57.616 0.860 RESID 15 (D): CB 42.553 42.553 40.386 2.167 RESID 15 (D): H 7.967 7.967 8.546 -0.579 RESID 16 (F): N 119.864 119.864 119.932 -0.068 RESID 16 (F): C 178.252 178.252 178.160 0.092 RESID 16 (F): CA 62.780 62.780 61.475 1.305 RESID 16 (F): CB 39.060 39.060 38.844 0.216 RESID 16 (F): H 8.228 8.228 8.273 -0.045 RESID 17 (L): N 116.312 116.312 119.667 -3.355 RESID 17 (L): C 179.649 179.649 178.979 0.670 RESID 17 (L): CA 57.764 57.764 58.363 -0.599 RESID 17 (L): CB 40.085 40.085 41.556 -1.472 RESID 17 (L): H 8.766 8.766 8.628 0.138 RESID 18 (S): N 113.715 113.715 114.531 -0.816 RESID 18 (S): C 177.362 177.362 176.451 0.911 RESID 18 (S): CA 61.948 61.948 61.145 0.803 RESID 18 (S): CB 63.003 63.003 63.399 -0.396 RESID 18 (S): H 8.384 8.384 8.292 0.092 RESID 19 (Y): N 124.570 124.570 122.951 1.619 RESID 19 (Y): C 178.415 178.415 177.202 1.213 RESID 19 (Y): CA 59.764 59.764 59.793 -0.029 RESID 19 (Y): CB 37.016 37.016 38.623 -1.607 RESID 19 (Y): H 8.155 8.155 8.824 -0.669 RESID 20 (K): N 119.739 119.739 120.105 -0.366 RESID 20 (K): C 180.456 180.456 178.733 1.723 RESID 20 (K): CA 56.488 56.488 59.618 -3.131 RESID 20 (K): CB 28.159 28.159 32.245 -4.086 RESID 20 (K): H 8.224 8.224 8.209 0.015 RESID 21 (L): N 118.092 118.092 119.850 -1.758 RESID 21 (L): C 179.989 179.989 178.706 1.283 RESID 21 (L): CA 58.126 58.126 58.202 -0.076 RESID 21 (L): CB 39.608 39.608 41.543 -1.935 RESID 21 (L): H 8.586 8.586 7.707 0.879 RESID 22 (S): N 117.304 117.304 113.634 3.670 RESID 22 (S): C 180.152 180.152 176.741 3.411 RESID 22 (S): CA 61.287 61.287 60.634 0.653 RESID 22 (S): H 8.266 8.266 7.616 0.650 RESID 23 (Q): N 122.497 122.497 121.472 1.025 RESID 23 (Q): C 177.297 177.297 177.826 -0.529 RESID 23 (Q): CA 57.942 57.942 58.264 -0.322 RESID 23 (Q): CB 27.811 27.811 28.395 -0.584 RESID 23 (Q): H 7.571 7.571 8.161 -0.590 RESID 24 (K): N 116.038 116.038 117.728 -1.690 RESID 24 (K): C 175.704 175.704 176.482 -0.778 RESID 24 (K): CA 53.495 53.495 57.398 -3.903 RESID 24 (K): CB 31.229 31.229 33.673 -2.444 RESID 24 (K): H 7.134 7.134 7.707 -0.573 RESID 25 (G): N 105.283 105.283 104.424 0.859 RESID 25 (G): C 174.013 174.013 173.698 0.315 RESID 25 (G): CA 44.779 44.779 44.521 0.258 RESID 25 (G): H 7.483 7.483 8.078 -0.595 RESID 26 (Y): N 119.547 119.547 120.269 -0.722 RESID 26 (Y): C 175.122 175.122 174.104 1.018 RESID 26 (Y): CA 55.132 55.132 56.040 -0.908 RESID 26 (Y): CB 40.080 40.080 38.489 1.591 RESID 26 (Y): H 7.788 7.788 7.686 0.102 RESID 27 (S): N 115.088 115.088 116.360 -1.272 RESID 27 (S): C 174.452 174.452 175.083 -0.631 RESID 27 (S): CA 56.306 56.306 54.990 1.316 RESID 27 (S): CB 63.921 63.921 65.052 -1.131 RESID 27 (S): H 8.473 8.473 8.256 0.217 RESID 28 (W): N 127.014 127.014 125.337 1.677 RESID 28 (W): C 177.002 177.002 177.016 -0.014 RESID 28 (W): CA 59.472 59.472 58.575 0.897 RESID 28 (W): CB 29.830 29.830 28.851 0.979 RESID 28 (W): H 8.897 8.897 8.532 0.365 RESID 29 (S): N 112.044 112.044 115.244 -3.200 RESID 29 (S): C 175.106 175.106 175.370 -0.264 RESID 29 (S): CA 59.472 59.472 60.687 -1.215 RESID 29 (S): CB 62.226 62.226 63.503 -1.277 RESID 29 (S): H 8.129 8.129 8.137 -0.008 RESID 30 (Q): N 119.160 119.160 118.342 0.818 RESID 30 (Q): C 176.218 176.218 175.900 0.318 RESID 30 (Q): CA 56.412 56.412 55.777 0.635 RESID 30 (Q): CB 27.578 27.578 30.481 -2.903 RESID 30 (Q): H 7.370 7.370 7.651 -0.281 RESID 31 (F): N 116.277 116.277 117.396 -1.119 RESID 31 (F): C 175.217 175.217 173.491 1.726 RESID 31 (F): CA 56.234 56.234 59.154 -2.920 RESID 31 (F): CB 39.066 39.066 37.991 1.075 RESID 31 (F): H 7.248 7.248 7.884 -0.636 RESID 32 (S): N 113.683 113.683 113.698 -0.015 RESID 32 (S): C 173.793 173.793 173.064 0.729 RESID 32 (S): CA 57.124 57.124 57.063 0.061 RESID 32 (S): CB 63.081 63.081 64.795 -1.714 RESID 32 (S): H 7.242 7.242 7.512 -0.270 RESID 33 (D): N 122.195 122.195 122.574 -0.379 RESID 33 (D): C 176.394 176.394 175.569 0.825 RESID 33 (D): CA 53.748 53.748 55.050 -1.302 RESID 33 (D): CB 40.398 40.398 40.133 0.265 RESID 33 (D): H 8.257 8.257 8.938 -0.681 RESID 34 (V): N 118.913 118.913 110.446 8.467 RESID 34 (V): C 176.328 176.328 175.007 1.321 RESID 34 (V): CA 61.891 61.891 63.068 -1.177 RESID 34 (V): CB 32.015 32.015 29.868 2.147 RESID 34 (V): H 7.852 7.852 8.169 -0.317 RESID 35 (E): N 124.205 124.205 121.788 2.417 RESID 35 (E): C 176.586 176.586 176.890 -0.304 RESID 35 (E): CA 56.057 56.057 58.071 -2.014 RESID 35 (E): CB 28.898 28.898 30.370 -1.472 RESID 35 (E): H 8.401 8.401 7.777 0.624 RESID 36 (E): N 121.670 121.670 118.575 3.095 RESID 36 (E): C 176.218 176.218 175.518 0.700 RESID 36 (E): CA 55.988 55.988 56.509 -0.521 RESID 36 (E): CB 29.442 29.442 28.324 1.118 RESID 36 (E): H 8.239 8.239 8.557 -0.318 RESID 37 (N): N 119.252 119.252 120.111 -0.859 RESID 37 (N): C 175.003 175.003 175.858 -0.855 RESID 37 (N): CA 52.655 52.655 55.358 -2.703 RESID 37 (N): CB 38.212 38.212 39.001 -0.789 RESID 37 (N): H 8.412 8.412 8.480 -0.068 RESID 38 (R): N 121.622 121.622 115.245 6.377 RESID 38 (R): C 176.610 176.610 174.816 1.794 RESID 38 (R): CA 55.364 55.364 56.059 -0.695 RESID 38 (R): CB 29.419 29.419 31.098 -1.679 RESID 38 (R): H 8.227 8.227 8.126 0.101 RESID 39 (T): N 115.681 115.681 111.686 3.995 RESID 39 (T): C 174.500 174.500 174.771 -0.271 RESID 39 (T): CA 61.606 61.606 61.968 -0.362 RESID 39 (T): CB 69.163 69.163 70.447 -1.284 RESID 39 (T): H 8.173 8.173 8.308 -0.135 RESID 40 (E): N 122.708 122.708 121.314 1.394 RESID 40 (E): C 175.728 175.728 174.643 1.085 RESID 40 (E): CA 55.772 55.772 56.221 -0.450 RESID 40 (E): CB 29.054 29.054 31.128 -2.074 RESID 40 (E): H 8.298 8.298 8.455 -0.157 RESID 41 (A): N 125.922 125.922 123.136 2.786 RESID 41 (A): C 175.557 175.557 175.664 -0.107 RESID 41 (A): CA 49.973 49.973 52.528 -2.555 RESID 41 (A): CB 17.245 17.245 17.093 0.152 RESID 41 (A): H 8.212 8.212 7.967 0.245 RESID 43 (E): N 120.783 120.783 118.918 1.865 RESID 43 (E): C 177.174 177.174 175.398 1.776 RESID 43 (E): CA 56.341 56.341 56.536 -0.195 RESID 43 (E): CB 29.287 29.287 28.176 1.111 RESID 43 (E): H 8.519 8.519 8.679 -0.160 RESID 44 (G): N 110.022 110.022 106.939 3.083 RESID 44 (G): C 174.773 174.773 174.913 -0.140 RESID 44 (G): CA 45.028 45.028 44.738 0.290 RESID 44 (G): H 8.429 8.429 7.771 0.658 RESID 45 (T): N 112.790 112.790 114.544 -1.754 RESID 45 (T): C 175.726 175.726 175.800 -0.074 RESID 45 (T): CA 61.987 61.987 63.751 -1.764 RESID 45 (T): CB 69.304 69.304 69.119 0.185 RESID 45 (T): H 8.125 8.125 8.275 -0.150 RESID 46 (E): N 122.752 122.752 120.687 2.065 RESID 46 (E): C 177.419 177.419 176.786 0.633 RESID 46 (E): CA 57.231 57.231 56.340 0.891 RESID 46 (E): CB 28.199 28.199 29.047 -0.848 RESID 46 (E): H 8.765 8.765 8.585 0.180 RESID 47 (S): N 114.895 114.895 113.222 1.673 RESID 47 (S): C 175.826 175.826 175.783 0.043 RESID 47 (S): CA 58.582 58.582 58.992 -0.410 RESID 47 (S): CB 62.537 62.537 64.934 -2.397 RESID 47 (S): H 8.355 8.355 7.818 0.537 RESID 48 (E): N 122.429 122.429 122.152 0.277 RESID 48 (E): C 178.099 178.099 177.576 0.523 RESID 48 (E): CA 58.618 58.618 59.560 -0.942 RESID 48 (E): CB 28.475 28.475 28.783 -0.308 RESID 48 (E): H 8.139 8.139 7.805 0.334 RESID 49 (A): N 120.374 120.374 121.967 -1.593 RESID 49 (A): C 180.843 180.843 179.438 1.405 RESID 49 (A): CA 54.483 54.483 54.980 -0.497 RESID 49 (A): CB 17.435 17.435 18.381 -0.946 RESID 49 (A): H 8.079 8.079 8.441 -0.362 RESID 50 (V): N 118.599 118.599 119.299 -0.700 RESID 50 (V): C 176.921 176.921 177.939 -1.018 RESID 50 (V): CA 65.560 65.560 65.668 -0.108 RESID 50 (V): CB 30.297 30.297 31.288 -0.991 RESID 50 (V): H 7.419 7.419 7.675 -0.256 RESID 51 (K): N 117.469 117.469 120.799 -3.330 RESID 51 (K): C 179.061 179.061 178.864 0.197 RESID 51 (K): CA 59.223 59.223 60.089 -0.866 RESID 51 (K): CB 30.996 30.996 32.390 -1.394 RESID 51 (K): H 7.359 7.359 8.628 -1.269 RESID 52 (Q): N 115.930 115.930 118.279 -2.349 RESID 52 (Q): C 177.713 177.713 178.397 -0.684 RESID 52 (Q): CA 58.476 58.476 58.631 -0.155 RESID 52 (Q): CB 26.568 26.568 28.743 -2.175 RESID 52 (Q): H 8.025 8.025 8.494 -0.469 RESID 53 (A): N 119.782 119.782 122.056 -2.274 RESID 53 (A): C 180.008 180.008 179.132 0.876 RESID 53 (A): CA 54.385 54.385 54.324 0.061 RESID 53 (A): CB 17.515 17.515 18.827 -1.312 RESID 53 (A): H 7.655 7.655 8.262 -0.607 RESID 54 (L): N 120.443 120.443 119.781 0.662 RESID 54 (L): C 179.330 179.330 177.938 1.392 RESID 54 (L): CA 58.013 58.013 56.934 1.079 RESID 54 (L): CB 40.862 40.862 41.791 -0.929 RESID 54 (L): H 8.419 8.419 8.206 0.213 RESID 55 (R): N 118.423 118.423 119.634 -1.211 RESID 55 (R): C 178.767 178.767 178.309 0.458 RESID 55 (R): CA 60.397 60.397 58.672 1.726 RESID 55 (R): CB 28.743 28.743 29.103 -0.360 RESID 55 (R): H 8.062 8.062 8.248 -0.186 RESID 56 (E): N 115.988 115.988 119.748 -3.760 RESID 56 (E): C 180.090 180.090 177.800 2.290 RESID 56 (E): CA 58.760 58.760 58.885 -0.125 RESID 56 (E): CB 28.354 28.354 29.677 -1.323 RESID 56 (E): H 7.772 7.772 8.134 -0.362 RESID 57 (A): N 122.837 122.837 121.347 1.490 RESID 57 (A): C 181.861 181.861 179.747 2.114 RESID 57 (A): CA 54.634 54.634 54.787 -0.153 RESID 57 (A): CB 18.473 18.473 18.535 -0.062 RESID 57 (A): H 8.774 8.774 7.441 1.333 RESID 58 (G): N 108.409 108.409 106.470 1.939 RESID 58 (G): C 175.331 175.331 175.941 -0.610 RESID 58 (G): CA 46.668 46.668 46.851 -0.183 RESID 58 (G): H 9.073 9.073 8.185 0.888 RESID 59 (D): N 122.074 122.074 121.885 0.189 RESID 59 (D): C 179.023 179.023 178.429 0.594 RESID 59 (D): CA 57.302 57.302 57.255 0.047 RESID 59 (D): CB 38.842 38.842 41.130 -2.288 RESID 59 (D): H 8.049 8.049 8.084 -0.035 RESID 60 (E): N 120.131 120.131 119.268 0.863 RESID 60 (E): C 178.522 178.522 178.724 -0.202 RESID 60 (E): CA 59.009 59.009 58.969 0.040 RESID 60 (E): CB 28.199 28.199 29.727 -1.528 RESID 60 (E): H 8.136 8.136 8.615 -0.479 RESID 61 (F): N 121.309 121.309 120.300 1.009 RESID 61 (F): C 176.904 176.904 177.566 -0.662 RESID 61 (F): CA 61.322 61.322 61.453 -0.132 RESID 61 (F): CB 38.609 38.609 39.458 -0.849 RESID 61 (F): H 8.523 8.523 8.296 0.227 RESID 62 (E): N 115.971 115.971 119.622 -3.651 RESID 62 (E): C 177.713 177.713 177.897 -0.184 RESID 62 (E): CA 58.191 58.191 58.903 -0.712 RESID 62 (E): CB 28.277 28.277 29.142 -0.865 RESID 62 (E): H 7.969 7.969 8.515 -0.546 RESID 63 (L): N 116.703 116.703 120.347 -3.644 RESID 63 (L): C 178.963 178.963 179.270 -0.307 RESID 63 (L): CA 56.412 56.412 57.176 -0.764 RESID 63 (L): CB 41.406 41.406 42.160 -0.754 RESID 63 (L): H 7.347 7.347 8.132 -0.785 RESID 64 (R): N 117.453 117.453 119.399 -1.946 RESID 64 (R): C 177.297 177.297 177.474 -0.177 RESID 64 (R): CA 57.337 57.337 58.203 -0.866 RESID 64 (R): CB 29.597 29.597 30.539 -0.942 RESID 64 (R): H 7.995 7.995 8.266 -0.271 RESID 65 (Y): N 118.956 118.956 118.298 0.658 RESID 65 (Y): C 175.278 175.278 175.468 -0.190 RESID 65 (Y): CA 55.701 55.701 55.959 -0.258 RESID 65 (Y): CB 35.986 35.986 37.517 -1.531 RESID 65 (Y): H 7.909 7.909 7.667 0.242 RESID 66 (R): N 119.438 119.438 121.541 -2.103 RESID 66 (R): C 178.424 178.424 178.076 0.348 RESID 66 (R): CA 58.476 58.476 59.179 -0.703 RESID 66 (R): CB 28.821 28.821 29.610 -0.789 RESID 66 (R): H 7.244 7.244 7.479 -0.235 RESID 67 (R): N 118.936 118.936 119.801 -0.865 RESID 67 (R): C 177.542 177.542 177.819 -0.277 RESID 67 (R): CA 57.444 57.444 58.944 -1.500 RESID 67 (R): CB 28.121 28.121 29.622 -1.501 RESID 67 (R): H 8.417 8.417 8.166 0.251 RESID 68 (A): N 121.797 121.797 120.303 1.494 RESID 68 (A): C 180.337 180.337 179.048 1.289 RESID 68 (A): CA 54.136 54.136 54.658 -0.522 RESID 68 (A): CB 17.467 17.467 18.753 -1.286 RESID 68 (A): H 7.827 7.827 7.909 -0.082 RESID 69 (F): N 115.986 115.986 118.187 -2.201 RESID 69 (F): C 177.468 177.468 176.796 0.672 RESID 69 (F): CA 58.049 58.049 58.170 -0.121 RESID 69 (F): CB 37.599 37.599 39.400 -1.801 RESID 69 (F): H 8.517 8.517 7.792 0.725 RESID 70 (S): N 116.526 116.526 116.209 0.317 RESID 70 (S): C 177.640 177.640 176.186 1.454 RESID 70 (S): CA 61.073 61.073 61.928 -0.855 RESID 70 (S): CB 61.993 61.993 62.731 -0.738 RESID 70 (S): H 8.152 8.152 7.830 0.322 RESID 71 (D): N 121.181 121.181 121.009 0.172 RESID 71 (D): C 178.546 178.546 178.586 -0.040 RESID 71 (D): CA 56.448 56.448 56.958 -0.510 RESID 71 (D): CB 39.231 39.231 40.477 -1.246 RESID 71 (D): H 8.356 8.356 7.697 0.659 RESID 72 (L): N 120.747 120.747 120.188 0.559 RESID 72 (L): C 178.963 178.963 179.115 -0.152 RESID 72 (L): CA 57.444 57.444 57.817 -0.373 RESID 72 (L): CB 41.017 41.017 42.148 -1.131 RESID 72 (L): H 7.738 7.738 7.209 0.529 RESID 73 (T): N 109.432 109.432 112.472 -3.040 RESID 73 (T): C 177.481 177.481 176.151 1.330 RESID 73 (T): CA 65.128 65.128 65.075 0.053 RESID 73 (T): CB 67.720 67.720 68.506 -0.786 RESID 73 (T): H 8.296 8.296 8.238 0.058 RESID 74 (S): N 115.862 115.862 116.038 -0.176 RESID 74 (S): C 175.361 175.361 175.453 -0.092 RESID 74 (S): CA 60.112 60.112 60.924 -0.812 RESID 74 (S): CB 62.537 62.537 63.453 -0.916 RESID 74 (S): H 7.629 7.629 7.664 -0.035 RESID 75 (Q): N 118.551 118.551 120.288 -1.737 RESID 75 (Q): C 176.316 176.316 176.470 -0.154 RESID 75 (Q): CA 56.804 56.804 56.715 0.089 RESID 75 (Q): CB 28.277 28.277 29.148 -0.871 RESID 75 (Q): H 7.640 7.640 7.406 0.234 RESID 76 (L): N 118.313 118.313 116.275 2.038 RESID 76 (L): C 174.160 174.160 176.004 -1.844 RESID 76 (L): CA 54.740 54.740 55.700 -0.960 RESID 76 (L): CB 42.727 42.727 39.958 2.769 RESID 76 (L): H 7.411 7.411 7.653 -0.242 RESID 77 (H): N 120.104 120.104 118.663 1.441 RESID 77 (H): C 174.528 174.528 173.898 0.630 RESID 77 (H): CA 54.207 54.207 57.134 -2.927 RESID 77 (H): CB 27.966 27.966 28.474 -0.508 RESID 77 (H): H 8.117 8.117 8.475 -0.358 RESID 78 (I): N 122.298 122.298 123.158 -0.860 RESID 78 (I): C 174.240 174.240 175.371 -1.131 RESID 78 (I): CA 61.402 61.402 61.807 -0.405 RESID 78 (I): CB 37.591 37.591 39.897 -2.306 RESID 78 (I): H 8.655 8.655 8.526 0.129 RESID 79 (T): N 116.442 116.442 116.138 0.304 RESID 79 (T): C 174.291 174.291 174.566 -0.275 RESID 79 (T): CA 61.632 61.632 65.167 -3.535 RESID 79 (T): CB 68.704 68.704 67.643 1.061 RESID 79 (T): H 8.245 8.245 7.994 0.251 RESID 84 (Y): N 120.888 120.888 119.224 1.664 RESID 84 (Y): C 176.708 176.708 178.218 -1.510 RESID 84 (Y): CA 60.432 60.432 62.208 -1.776 RESID 84 (Y): CB 36.745 36.745 38.262 -1.517 RESID 84 (Y): H 8.733 8.733 8.870 -0.137 RESID 85 (Q): N 114.530 114.530 119.028 -4.498 RESID 85 (Q): C 178.473 178.473 178.664 -0.191 RESID 85 (Q): CA 59.294 59.294 59.439 -0.145 RESID 85 (Q): CB 26.801 26.801 28.437 -1.636 RESID 85 (Q): H 8.413 8.413 8.764 -0.351 RESID 86 (S): N 114.032 114.032 115.556 -1.524 RESID 86 (S): C 178.473 178.473 176.267 2.206 RESID 86 (S): CA 62.175 62.175 61.236 0.939 RESID 86 (S): CB 63.252 63.252 62.614 0.638 RESID 86 (S): H 7.258 7.258 7.751 -0.493 RESID 88 (E): N 119.386 119.386 118.586 0.800 RESID 88 (E): C 177.199 177.199 178.918 -1.719 RESID 88 (E): CA 58.582 58.582 59.657 -1.075 RESID 88 (E): CB 28.976 28.976 29.254 -0.278 RESID 88 (E): H 8.534 8.534 8.808 -0.274 RESID 89 (Q): N 114.678 114.678 119.401 -4.723 RESID 89 (Q): C 178.669 178.669 178.420 0.249 RESID 89 (Q): CA 58.582 58.582 58.871 -0.289 RESID 89 (Q): CB 27.422 27.422 28.732 -1.310 RESID 89 (Q): H 7.500 7.500 7.461 0.039 RESID 90 (V): N 118.174 118.174 119.537 -1.363 RESID 90 (V): C 178.081 178.081 178.421 -0.340 RESID 90 (V): CA 65.555 65.555 65.916 -0.361 RESID 90 (V): CB 30.607 30.607 30.602 0.005 RESID 90 (V): H 7.017 7.017 7.823 -0.806 RESID 91 (V): N 119.489 119.489 120.294 -0.805 RESID 91 (V): C 177.914 177.914 177.673 0.241 RESID 91 (V): CA 65.769 65.769 66.638 -0.869 RESID 91 (V): CB 30.291 30.291 30.862 -0.571 RESID 91 (V): H 7.833 7.833 8.157 -0.324 RESID 92 (N): N 117.180 117.180 118.189 -1.009 RESID 92 (N): C 179.110 179.110 177.021 2.089 RESID 92 (N): CA 54.918 54.918 56.539 -1.621 RESID 92 (N): CB 35.968 35.968 38.654 -2.686 RESID 92 (N): H 8.368 8.368 8.277 0.091 RESID 93 (E): N 118.476 118.476 118.480 -0.004 RESID 93 (E): C 179.355 179.355 179.318 0.037 RESID 93 (E): CA 58.405 58.405 58.576 -0.171 RESID 93 (E): CB 27.733 27.733 29.961 -2.228 RESID 93 (E): H 7.213 7.213 7.941 -0.728 RESID 94 (L): N 120.889 120.889 120.960 -0.071 RESID 94 (L): C 178.473 178.473 178.657 -0.184 RESID 94 (L): CA 57.017 57.017 56.832 0.185 RESID 94 (L): CB 39.930 39.930 41.609 -1.679 RESID 94 (L): H 7.446 7.446 7.986 -0.540 RESID 95 (F): N 112.902 112.902 117.406 -4.504 RESID 95 (F): C 176.586 176.586 177.108 -0.522 RESID 95 (F): CA 57.159 57.159 59.386 -2.227 RESID 95 (F): CB 38.221 38.221 38.877 -0.656 RESID 95 (F): H 6.916 6.916 8.072 -1.156 RESID 96 (R): N 123.729 123.729 118.864 4.865 RESID 96 (R): C 177.272 177.272 176.867 0.405 RESID 96 (R): CA 59.223 59.223 58.128 1.095 RESID 96 (R): CB 28.432 28.432 30.127 -1.695 RESID 96 (R): H 7.126 7.126 7.659 -0.533 RESID 97 (D): N 116.576 116.576 116.811 -0.235 RESID 97 (D): C 175.687 175.687 174.310 1.377 RESID 97 (D): CA 53.673 53.673 54.295 -0.623 RESID 97 (D): CB 40.045 40.045 43.111 -3.066 RESID 97 (D): H 8.644 8.644 7.722 0.922 RESID 98 (G): N 108.551 108.551 106.249 2.302 RESID 98 (G): C 172.690 172.690 172.258 0.432 RESID 98 (G): CA 43.250 43.250 45.277 -2.027 RESID 98 (G): H 7.463 7.463 7.469 -0.006 RESID 99 (V): N 120.630 120.630 122.709 -2.079 RESID 99 (V): C 174.503 174.503 174.019 0.484 RESID 99 (V): CA 62.318 62.318 61.636 0.681 RESID 99 (V): CB 30.763 30.763 32.081 -1.318 RESID 99 (V): H 8.184 8.184 8.015 0.169 RESID 100 (N): N 115.485 115.485 116.282 -0.797 RESID 100 (N): C 175.239 175.239 175.983 -0.744 RESID 100 (N): CA 51.361 51.361 53.789 -2.428 RESID 100 (N): CB 38.920 38.920 38.791 0.129 RESID 100 (N): H 6.241 6.241 7.249 -1.008 RESID 101 (W): N 118.266 118.266 119.845 -1.579 RESID 101 (W): C 178.301 178.301 176.173 2.128 RESID 101 (W): CA 60.539 60.539 58.957 1.582 RESID 101 (W): CB 29.830 29.830 28.620 1.210 RESID 101 (W): H 8.409 8.409 7.704 0.705 RESID 102 (G): N 106.147 106.147 107.906 -1.759 RESID 102 (G): C 177.640 177.640 175.995 1.645 RESID 102 (G): CA 46.914 46.914 45.241 1.673 RESID 102 (G): H 8.504 8.504 7.845 0.659 RESID 103 (R): N 121.347 121.347 121.881 -0.534 RESID 103 (R): C 177.738 177.738 178.422 -0.684 RESID 103 (R): CA 57.942 57.942 58.035 -0.093 RESID 103 (R): CB 30.219 30.219 29.952 0.267 RESID 103 (R): H 8.099 8.099 8.219 -0.120 RESID 104 (I): N 120.930 120.930 119.678 1.252 RESID 104 (I): C 178.197 178.197 177.502 0.695 RESID 104 (I): CA 66.535 66.535 64.733 1.802 RESID 104 (I): CB 36.045 36.045 37.852 -1.807 RESID 104 (I): H 7.690 7.690 8.103 -0.413 RESID 105 (V): N 120.938 120.938 119.677 1.261 RESID 105 (V): C 177.854 177.854 177.431 0.423 RESID 105 (V): CA 67.458 67.458 67.113 0.345 RESID 105 (V): CB 30.374 30.374 31.298 -0.924 RESID 105 (V): H 8.245 8.245 7.490 0.755 RESID 106 (A): N 121.165 121.165 121.495 -0.330 RESID 106 (A): C 178.284 178.284 179.136 -0.852 RESID 106 (A): CA 54.598 54.598 54.526 0.072 RESID 106 (A): CB 17.515 17.515 18.043 -0.527 RESID 106 (A): H 7.529 7.529 7.313 0.216 RESID 107 (F): N 119.242 119.242 119.573 -0.331 RESID 107 (F): C 176.390 176.390 177.263 -0.873 RESID 107 (F): CA 60.173 60.173 61.769 -1.596 RESID 107 (F): CB 37.087 37.087 39.223 -2.136 RESID 107 (F): H 7.974 7.974 7.492 0.482 RESID 108 (F): N 120.009 120.009 119.526 0.483 RESID 108 (F): C 177.640 177.640 177.441 0.199 RESID 108 (F): CA 62.424 62.424 62.216 0.208 RESID 108 (F): CB 35.346 35.346 39.239 -3.893 RESID 108 (F): H 7.946 7.946 8.374 -0.428 RESID 109 (S): N 114.631 114.631 115.543 -0.912 RESID 109 (S): C 177.770 177.770 176.466 1.304 RESID 109 (S): CA 63.349 63.349 61.630 1.719 RESID 109 (S): H 8.424 8.424 7.754 0.670 RESID 110 (F): N 124.230 124.230 122.892 1.338 RESID 110 (F): C 176.708 176.708 177.119 -0.411 RESID 110 (F): CA 59.614 59.614 60.128 -0.514 RESID 110 (F): CB 37.444 37.444 38.938 -1.494 RESID 110 (F): H 9.052 9.052 8.148 0.904 RESID 111 (G): N 105.893 105.893 106.412 -0.519 RESID 111 (G): C 176.795 176.795 175.940 0.855 RESID 111 (G): CA 47.376 47.376 46.595 0.781 RESID 111 (G): H 7.926 7.926 8.772 -0.846 RESID 112 (G): N 107.410 107.410 108.898 -1.488 RESID 112 (G): C 174.650 174.650 175.118 -0.468 RESID 112 (G): CA 47.305 47.305 45.802 1.503 RESID 112 (G): H 8.799 8.799 7.855 0.944 RESID 113 (A): N 124.313 124.313 124.171 0.142 RESID 113 (A): C 181.300 181.300 178.611 2.689 RESID 113 (A): CA 54.527 54.527 54.817 -0.290 RESID 113 (A): CB 17.483 17.483 18.156 -0.673 RESID 113 (A): H 8.212 8.212 7.749 0.463 RESID 114 (L): N 118.878 118.878 119.004 -0.126 RESID 114 (L): C 180.286 180.286 178.779 1.507 RESID 114 (L): CA 56.982 56.982 56.346 0.636 RESID 114 (L): CB 41.017 41.017 40.459 0.557 RESID 114 (L): H 8.161 8.161 7.750 0.411 RESID 115 (C): N 119.002 119.002 119.270 -0.268 RESID 115 (C): C 176.087 176.087 176.559 -0.472 RESID 115 (C): CA 63.944 63.944 63.642 0.302 RESID 115 (C): CB 25.635 25.635 27.249 -1.614 RESID 115 (C): H 8.070 8.070 7.602 0.468 RESID 116 (V): N 118.737 118.737 119.462 -0.725 RESID 116 (V): C 177.494 177.494 177.124 0.370 RESID 116 (V): CA 66.762 66.762 65.925 0.837 RESID 116 (V): CB 30.763 30.763 31.546 -0.783 RESID 116 (V): H 7.995 7.995 7.558 0.437 RESID 117 (E): N 118.886 118.886 119.400 -0.514 RESID 117 (E): C 178.424 178.424 178.661 -0.237 RESID 117 (E): CA 58.760 58.760 59.409 -0.649 RESID 117 (E): CB 28.054 28.054 29.780 -1.726 RESID 117 (E): H 8.059 8.059 7.855 0.204 RESID 118 (S): N 113.417 113.417 115.977 -2.560 RESID 118 (S): C 175.607 175.607 176.813 -1.206 RESID 118 (S): CA 62.638 62.638 61.423 1.214 RESID 118 (S): CB 61.061 61.061 63.486 -2.425 RESID 118 (S): H 7.626 7.626 8.117 -0.491 RESID 119 (V): N 120.612 120.612 122.521 -1.909 RESID 119 (V): C 179.713 179.713 177.876 1.837 RESID 119 (V): CA 66.225 66.225 65.881 0.344 RESID 119 (V): CB 30.079 30.079 31.455 -1.376 RESID 119 (V): H 7.297 7.297 8.079 -0.782 RESID 120 (D): N 122.546 122.546 119.644 2.902 RESID 120 (D): C 178.057 178.057 177.208 0.849 RESID 120 (D): CA 56.989 56.989 56.763 0.226 RESID 120 (D): CB 39.923 39.923 41.104 -1.181 RESID 120 (D): H 8.264 8.264 7.887 0.377 RESID 121 (K): N 115.636 115.636 118.797 -3.161 RESID 121 (K): C 175.159 175.159 175.462 -0.303 RESID 121 (K): CA 55.260 55.260 56.246 -0.986 RESID 121 (K): CB 30.775 30.775 33.009 -2.234 RESID 121 (K): H 7.558 7.558 7.390 0.168 RESID 122 (E): N 113.915 113.915 114.266 -0.351 RESID 122 (E): C 176.109 176.109 175.911 0.198 RESID 122 (E): CA 57.307 57.307 57.817 -0.510 RESID 122 (E): CB 25.332 25.332 26.936 -1.604 RESID 122 (E): H 7.826 7.826 7.929 -0.103 RESID 124 (Q): N 119.233 119.233 120.456 -1.223 RESID 124 (Q): C 177.640 177.640 176.963 0.677 RESID 124 (Q): CA 59.472 59.472 59.040 0.432 RESID 124 (Q): CB 26.490 26.490 27.586 -1.096 RESID 124 (Q): H 8.626 8.626 8.466 0.160 RESID 125 (V): N 117.011 117.011 119.960 -2.949 RESID 125 (V): C 175.826 175.826 177.109 -1.283 RESID 125 (V): CA 63.136 63.136 64.831 -1.694 RESID 125 (V): CB 30.297 30.297 31.091 -0.794 RESID 125 (V): H 7.870 7.870 7.846 0.024 RESID 126 (L): N 117.058 117.058 118.247 -1.189 RESID 126 (L): C 178.096 178.096 178.198 -0.102 RESID 126 (L): CA 55.085 55.085 57.646 -2.561 RESID 126 (L): CB 40.273 40.273 42.450 -2.177 RESID 126 (L): H 7.747 7.747 8.225 -0.478 RESID 127 (V): N 119.457 119.457 120.723 -1.266 RESID 127 (V): C 177.150 177.150 178.204 -1.054 RESID 127 (V): CA 67.156 67.156 66.666 0.490 RESID 127 (V): CB 29.753 29.753 30.784 -1.031 RESID 127 (V): H 7.306 7.306 7.411 -0.105 RESID 128 (S): N 110.647 110.647 114.574 -3.927 RESID 128 (S): C 177.222 177.222 176.825 0.397 RESID 128 (S): CA 60.752 60.752 61.543 -0.791 RESID 128 (S): CB 61.605 61.605 62.939 -1.334 RESID 128 (S): H 8.237 8.237 7.838 0.399 RESID 129 (R): N 123.100 123.100 121.893 1.207 RESID 129 (R): C 175.802 175.802 178.690 -2.888 RESID 129 (R): CA 58.227 58.227 59.270 -1.043 RESID 129 (R): CB 28.199 28.199 30.282 -2.083 RESID 129 (R): H 6.564 6.564 7.769 -1.205 RESID 130 (I): N 118.182 118.182 117.409 0.773 RESID 130 (I): C 178.156 178.156 177.936 0.220 RESID 130 (I): CA 64.346 64.346 65.062 -0.716 RESID 130 (I): CB 36.682 36.682 37.421 -0.739 RESID 130 (I): H 7.955 7.955 8.584 -0.629 RESID 131 (A): N 119.029 119.029 121.819 -2.790 RESID 131 (A): C 179.593 179.593 179.408 0.185 RESID 131 (A): CA 54.598 54.598 54.927 -0.329 RESID 131 (A): CB 17.388 17.388 18.184 -0.796 RESID 131 (A): H 7.582 7.582 8.479 -0.897 RESID 132 (A): N 120.336 120.336 122.242 -1.906 RESID 132 (A): C 181.095 181.095 178.911 2.184 RESID 132 (A): CA 54.598 54.598 54.777 -0.179 RESID 132 (A): CB 16.701 16.701 18.831 -2.130 RESID 132 (A): H 7.224 7.224 7.922 -0.698 RESID 133 (W): N 121.194 121.194 120.988 0.206 RESID 133 (W): C 179.698 179.698 178.555 1.143 RESID 133 (W): CA 57.302 57.302 59.944 -2.642 RESID 133 (W): CB 27.655 27.655 30.229 -2.574 RESID 133 (W): H 8.925 8.925 8.671 0.254 RESID 134 (M): N 116.987 116.987 116.817 0.170 RESID 134 (M): C 178.277 178.277 177.728 0.549 RESID 134 (M): CA 59.578 59.578 58.469 1.109 RESID 134 (M): CB 33.559 33.559 32.120 1.439 RESID 134 (M): H 8.863 8.863 8.478 0.385 RESID 135 (A): N 120.523 120.523 121.997 -1.474 RESID 135 (A): C 179.298 179.298 179.638 -0.340 RESID 135 (A): CA 55.433 55.433 55.076 0.357 RESID 135 (A): CB 16.637 16.637 18.517 -1.880 RESID 135 (A): H 8.152 8.152 8.029 0.123 RESID 136 (T): N 116.715 116.715 115.872 0.843 RESID 136 (T): C 175.106 175.106 176.248 -1.142 RESID 136 (T): CA 66.729 66.729 65.848 0.881 RESID 136 (T): CB 68.441 68.441 68.854 -0.413 RESID 136 (T): H 8.532 8.532 8.302 0.230 RESID 137 (Y): N 123.204 123.204 123.239 -0.035 RESID 137 (Y): C 179.592 179.592 177.850 1.742 RESID 137 (Y): CA 63.065 63.065 61.786 1.279 RESID 137 (Y): CB 37.988 37.988 38.045 -0.057 RESID 137 (Y): H 8.809 8.809 7.549 1.260 RESID 138 (L): N 119.247 119.247 120.436 -1.189 RESID 138 (L): C 178.385 178.385 178.181 0.204 RESID 138 (L): CA 58.938 58.938 58.251 0.688 RESID 138 (L): CB 41.708 41.708 42.152 -0.444 RESID 138 (L): H 8.742 8.742 7.946 0.796 RESID 139 (N): N 117.122 117.122 115.781 1.341 RESID 139 (N): C 176.417 176.417 177.185 -0.768 RESID 139 (N): CA 56.448 56.448 55.519 0.929 RESID 139 (N): CB 38.652 38.652 38.017 0.635 RESID 139 (N): H 8.307 8.307 8.036 0.271 RESID 140 (D): N 115.394 115.394 120.511 -5.117 RESID 140 (D): C 177.919 177.919 176.109 1.810 RESID 140 (D): CA 55.953 55.953 56.907 -0.954 RESID 140 (D): CB 39.386 39.386 40.639 -1.253 RESID 140 (D): H 8.439 8.439 8.053 0.386 RESID 141 (H): N 111.695 111.695 113.194 -1.499 RESID 141 (H): C 175.949 175.949 176.305 -0.356 RESID 141 (H): CA 56.057 56.057 56.028 0.029 RESID 141 (H): CB 29.908 29.908 32.499 -2.591 RESID 141 (H): H 8.043 8.043 7.385 0.658 RESID 142 (L): N 117.054 117.054 122.309 -5.255 RESID 142 (L): C 176.530 176.530 177.803 -1.273 RESID 142 (L): CA 55.309 55.309 58.002 -2.693 RESID 142 (L): CB 42.338 42.338 42.251 0.087 RESID 142 (L): H 7.198 7.198 8.233 -1.035 RESID 143 (E): N 121.335 121.335 120.520 0.815 RESID 143 (E): C 173.964 173.964 175.784 -1.820 RESID 143 (E): CA 60.254 60.254 60.298 -0.044 RESID 143 (E): CB 26.257 26.257 27.536 -1.279 RESID 143 (E): H 8.565 8.565 7.979 0.586 RESID 145 (W): N 117.973 117.973 120.147 -2.174 RESID 145 (W): C 179.526 179.526 177.462 2.064 RESID 145 (W): CA 61.606 61.606 59.527 2.079 RESID 145 (W): CB 27.888 27.888 29.855 -1.967 RESID 145 (W): H 7.078 7.078 7.978 -0.900 RESID 146 (I): N 122.101 122.101 111.580 10.521 RESID 146 (I): C 179.110 179.110 177.110 2.000 RESID 146 (I): CA 65.334 65.334 61.184 4.150 RESID 146 (I): CB 36.822 36.822 37.609 -0.788 RESID 146 (I): H 8.389 8.389 7.566 0.823 RESID 147 (Q): N 116.344 116.344 121.475 -5.131 RESID 147 (Q): C 179.526 179.526 177.468 2.058 RESID 147 (Q): CA 58.013 58.013 58.174 -0.161 RESID 147 (Q): CB 26.723 26.723 27.717 -0.994 RESID 147 (Q): H 8.376 8.376 8.013 0.363 RESID 148 (E): N 118.913 118.913 120.737 -1.824 RESID 148 (E): C 176.880 176.880 178.526 -1.646 RESID 148 (E): CA 57.373 57.373 59.861 -2.488 RESID 148 (E): CB 28.432 28.432 29.327 -0.895 RESID 148 (E): H 7.504 7.504 7.945 -0.441 RESID 149 (N): N 116.616 116.616 114.742 1.874 RESID 149 (N): C 173.964 173.964 177.160 -3.196 RESID 149 (N): CA 53.246 53.246 54.075 -0.829 RESID 149 (N): CB 37.133 37.133 39.724 -2.591 RESID 149 (N): H 7.070 7.070 8.346 -1.276 RESID 150 (G): N 104.750 104.750 106.760 -2.010 RESID 150 (G): C 176.022 176.022 173.950 2.072 RESID 150 (G): CA 45.242 45.242 45.791 -0.549 RESID 150 (G): H 7.313 7.313 8.035 -0.722 RESID 151 (G): N 108.385 108.385 108.420 -0.035 RESID 151 (G): C 173.449 173.449 174.526 -1.077 RESID 151 (G): CA 44.032 44.032 44.392 -0.360 RESID 151 (G): H 8.452 8.452 7.364 1.088 RESID 152 (W): N 118.092 118.092 121.999 -3.907 RESID 152 (W): C 178.571 178.571 178.219 0.352 RESID 152 (W): CA 60.077 60.077 60.307 -0.230 RESID 152 (W): CB 28.588 28.588 29.852 -1.264 RESID 152 (W): H 8.644 8.644 8.330 0.314 RESID 153 (D): N 117.758 117.758 118.854 -1.096 RESID 153 (D): C 179.796 179.796 178.724 1.072 RESID 153 (D): CA 57.302 57.302 57.874 -0.572 RESID 153 (D): CB 39.231 39.231 40.947 -1.716 RESID 153 (D): H 8.827 8.827 8.068 0.759 RESID 154 (T): N 116.817 116.817 116.999 -0.182 RESID 154 (T): C 175.352 175.352 177.049 -1.697 RESID 154 (T): CA 65.910 65.910 66.635 -0.724 RESID 154 (T): CB 67.712 67.712 69.054 -1.342 RESID 154 (T): H 7.494 7.494 7.713 -0.219 RESID 155 (F): N 122.196 122.196 121.790 0.406 RESID 155 (F): C 176.831 176.831 177.762 -0.931 RESID 155 (F): CA 61.286 61.286 60.417 0.869 RESID 155 (F): CB 36.667 36.667 38.441 -1.774 RESID 155 (F): H 6.477 6.477 8.607 -2.130 RESID 156 (V): N 117.387 117.387 118.493 -1.106 RESID 156 (V): C 178.497 178.497 177.572 0.925 RESID 156 (V): CA 66.231 66.231 65.912 0.319 RESID 156 (V): CB 30.685 30.685 31.311 -0.626 RESID 156 (V): H 7.788 7.788 8.696 -0.908 RESID 157 (E): N 119.876 119.876 119.698 0.178 RESID 157 (E): C 178.399 178.399 177.755 0.644 RESID 157 (E): CA 58.760 58.760 58.499 0.261 RESID 157 (E): CB 28.277 28.277 30.200 -1.923 RESID 157 (E): H 7.409 7.409 7.954 -0.545 RESID 158 (L): N 117.194 117.194 118.750 -1.556 RESID 158 (L): C 178.595 178.595 176.296 2.299 RESID 158 (L): CA 56.377 56.377 55.248 1.129 RESID 158 (L): CB 42.571 42.571 42.388 0.183 RESID 158 (L): H 7.584 7.584 7.883 -0.299 RESID 159 (Y): N 115.549 115.549 114.201 1.348 RESID 159 (Y): C 177.032 177.032 176.078 0.954 RESID 159 (Y): CA 59.116 59.116 58.171 0.945 RESID 159 (Y): CB 37.599 37.599 34.891 2.708 RESID 159 (Y): H 8.099 8.099 7.102 0.997 RESID 160 (G): N 108.334 108.334 105.883 2.451 RESID 160 (G): C 173.973 173.973 174.274 -0.301 RESID 160 (G): CA 45.064 45.064 44.751 0.313 RESID 160 (G): H 8.020 8.020 7.908 0.112 RESID 161 (N): N 118.189 118.189 118.523 -0.334 RESID 161 (N): C 175.513 175.513 174.729 0.784 RESID 161 (N): CA 53.104 53.104 53.679 -0.575 RESID 161 (N): CB 38.203 38.203 39.667 -1.464 RESID 161 (N): H 8.327 8.327 7.656 0.671 RESID 162 (N): N 119.022 119.022 122.934 -3.912 RESID 162 (N): C 175.690 175.690 174.015 1.675 RESID 162 (N): CA 53.424 53.424 52.997 0.427 RESID 162 (N): CB 38.203 38.203 39.576 -1.373 RESID 162 (N): H 8.363 8.363 8.443 -0.080 RESID 163 (A): N 123.275 123.275 125.329 -2.054 RESID 163 (A): C 178.598 178.598 178.058 0.540 RESID 163 (A): CA 53.238 53.238 52.883 0.355 RESID 163 (A): CB 17.611 17.611 19.364 -1.753 RESID 163 (A): H 8.103 8.103 8.464 -0.361 RESID 164 (A): N 121.521 121.521 121.983 -0.462 RESID 164 (A): C 178.642 178.642 179.253 -0.611 RESID 164 (A): CA 52.584 52.584 53.997 -1.413 RESID 164 (A): CB 17.819 17.819 18.392 -0.573 RESID 164 (A): H 8.053 8.053 8.261 -0.208 RESID 165 (A): N 122.101 122.101 119.325 2.776 RESID 165 (A): C 179.124 179.124 178.327 0.797 RESID 165 (A): CA 53.139 53.139 54.098 -0.959 RESID 165 (A): CB 17.978 17.978 18.450 -0.472 RESID 165 (A): H 7.949 7.949 8.389 -0.440 RESID 166 (E): N 118.381 118.381 115.335 3.046 RESID 166 (E): C 177.664 177.664 176.438 1.226 RESID 166 (E): CA 57.088 57.088 56.387 0.701 RESID 166 (E): CB 28.354 28.354 29.645 -1.291 RESID 166 (E): H 8.202 8.202 8.086 0.116 RESID 167 (S): N 115.193 115.193 113.982 1.211 RESID 167 (S): C 175.312 175.312 175.090 0.222 RESID 167 (S): CA 58.831 58.831 59.452 -0.620 RESID 167 (S): CB 62.537 62.537 63.201 -0.664 RESID 167 (S): H 8.029 8.029 7.723 0.306 RESID 168 (R): N 121.696 121.696 120.389 1.307 RESID 168 (R): C 176.880 176.880 175.893 0.987 RESID 168 (R): CA 56.163 56.163 55.319 0.844 RESID 168 (R): CB 29.209 29.209 29.777 -0.568 RESID 168 (R): H 7.967 7.967 7.605 0.362 RESID 169 (K): N 120.917 120.917 119.434 1.483 RESID 169 (K): C 177.640 177.640 175.283 2.357 RESID 169 (K): CA 56.697 56.697 57.196 -0.499 RESID 169 (K): CB 31.462 31.462 32.528 -1.066 RESID 169 (K): H 8.011 8.011 7.782 0.229 RESID 170 (G): N 109.155 109.155 107.013 2.142 RESID 170 (G): C 174.479 174.479 173.331 1.148 RESID 170 (G): CA 45.064 45.064 45.248 -0.184 RESID 170 (G): H 8.329 8.329 8.140 0.189 RESID 171 (Q): N 119.292 119.292 119.796 -0.504 RESID 171 (Q): C 176.463 176.463 174.278 2.185 RESID 171 (Q): CA 55.666 55.666 56.841 -1.175 RESID 171 (Q): CB 28.199 28.199 27.830 0.369 RESID 171 (Q): H 8.035 8.035 8.315 -0.280 RESID 172 (E): N 121.703 121.703 122.630 -0.927 RESID 172 (E): C 176.414 176.414 175.368 1.046 RESID 172 (E): CA 56.341 56.341 55.334 1.007 RESID 172 (E): CB 28.821 28.821 31.958 -3.137 RESID 172 (E): H 8.405 8.405 8.394 0.011 RESID 173 (R): N 121.852 121.852 121.031 0.821 RESID 173 (R): C 176.365 176.365 175.130 1.235 RESID 173 (R): CA 56.199 56.199 56.556 -0.357 RESID 173 (R): CB 29.131 29.131 30.505 -1.374 RESID 173 (R): H 8.335 8.335 8.637 -0.302 RESID 174 (L): N 122.640 122.640 115.892 6.748 RESID 174 (L): C 176.523 176.523 176.002 0.521 RESID 174 (L): CA 54.768 54.768 53.815 0.953 RESID 174 (L): CB 40.784 40.784 42.405 -1.621 RESID 174 (L): H 8.082 8.082 8.080 0.002 RESID 175 (E): N 125.909 125.909 119.617 6.292 RESID 175 (E): C 181.029 181.029 174.737 6.292 RESID 175 (E): CA 57.398 57.398 56.250 1.148 RESID 175 (E): CB 30.050 30.050 31.731 -1.681 RESID 175 (E): H 7.785 7.785 8.428 -0.643 N HA C CA CB H RESID 5 (M): 1.520 ----- -1.121 -2.410 -0.775 0.098 RESID 6 (S): 1.021 ----- -1.057 -3.252 -0.406 0.460 RESID 7 (Q): 2.827 ----- -1.119 -2.832 -0.687 0.301 RESID 8 (S): 0.198 ----- 0.116 -2.377 -0.336 0.625 RESID 9 (N): 0.805 ----- 0.095 -0.795 -1.742 0.397 RESID 10 (R): -0.695 ----- -0.834 -0.351 -2.168 0.007 RESID 11 (E): -2.087 ----- 0.924 -0.290 -1.171 -0.419 RESID 12 (L): -0.663 ----- -0.280 -0.808 -1.424 -0.229 RESID 13 (V): -1.596 ----- -1.009 -0.310 -0.511 -0.118 RESID 14 (V): -2.950 ----- 0.572 0.566 -0.312 0.569 RESID 15 (D): -1.617 ----- -1.324 0.860 2.167 -0.579 RESID 16 (F): -0.068 ----- 0.092 1.305 0.216 -0.045 RESID 17 (L): -3.355 ----- 0.670 -0.599 -1.472 0.138 RESID 18 (S): -0.816 ----- 0.911 0.803 -0.396 0.092 RESID 19 (Y): 1.619 ----- 1.213 -0.029 -1.607 -0.669 RESID 20 (K): -0.366 ----- 1.723 -3.131 -4.086 0.015 RESID 21 (L): -1.758 ----- 1.283 -0.076 -1.935 0.879 RESID 22 (S): 3.670 ----- 3.411 0.653 ----- 0.650 RESID 23 (Q): 1.025 ----- -0.529 -0.322 -0.584 -0.590 RESID 24 (K): -1.690 ----- -0.778 -3.903 -2.444 -0.573 RESID 25 (G): 0.859 ----- 0.315 0.258 ----- -0.595 RESID 26 (Y): -0.722 ----- 1.018 -0.908 1.591 0.102 RESID 27 (S): -1.272 ----- -0.631 1.316 -1.131 0.217 RESID 28 (W): 1.677 ----- -0.014 0.897 0.979 0.365 RESID 29 (S): -3.200 ----- -0.264 -1.215 -1.277 -0.008 RESID 30 (Q): 0.818 ----- 0.318 0.635 -2.903 -0.281 RESID 31 (F): -1.119 ----- 1.726 -2.920 1.075 -0.636 RESID 32 (S): -0.015 ----- 0.729 0.061 -1.714 -0.270 RESID 33 (D): -0.379 ----- 0.825 -1.302 0.265 -0.681 RESID 34 (V): 8.467 ----- 1.321 -1.177 2.147 -0.317 RESID 35 (E): 2.417 ----- -0.304 -2.014 -1.472 0.624 RESID 36 (E): 3.095 ----- 0.700 -0.521 1.118 -0.318 RESID 37 (N): -0.859 ----- -0.855 -2.703 -0.789 -0.068 RESID 38 (R): 6.377 ----- 1.794 -0.695 -1.679 0.101 RESID 39 (T): 3.995 ----- -0.271 -0.362 -1.284 -0.135 RESID 40 (E): 1.394 ----- 1.085 -0.450 -2.074 -0.157 RESID 41 (A): 2.786 ----- -0.107 -2.555 0.152 0.245 RESID 43 (E): 1.865 ----- 1.776 -0.195 1.111 -0.160 RESID 44 (G): 3.083 ----- -0.140 0.290 ----- 0.658 RESID 45 (T): -1.754 ----- -0.074 -1.764 0.185 -0.150 RESID 46 (E): 2.065 ----- 0.633 0.891 -0.848 0.180 RESID 47 (S): 1.673 ----- 0.043 -0.410 -2.397 0.537 RESID 48 (E): 0.277 ----- 0.523 -0.942 -0.308 0.334 RESID 49 (A): -1.593 ----- 1.405 -0.497 -0.946 -0.362 RESID 50 (V): -0.700 ----- -1.018 -0.108 -0.991 -0.256 RESID 51 (K): -3.330 ----- 0.197 -0.866 -1.394 -1.269 RESID 52 (Q): -2.349 ----- -0.684 -0.155 -2.175 -0.469 RESID 53 (A): -2.274 ----- 0.876 0.061 -1.312 -0.607 RESID 54 (L): 0.662 ----- 1.392 1.079 -0.929 0.213 RESID 55 (R): -1.211 ----- 0.458 1.726 -0.360 -0.186 RESID 56 (E): -3.760 ----- 2.290 -0.125 -1.323 -0.362 RESID 57 (A): 1.490 ----- 2.114 -0.153 -0.062 1.333 RESID 58 (G): 1.939 ----- -0.610 -0.183 ----- 0.888 RESID 59 (D): 0.189 ----- 0.594 0.047 -2.288 -0.035 RESID 60 (E): 0.863 ----- -0.202 0.040 -1.528 -0.479 RESID 61 (F): 1.009 ----- -0.662 -0.132 -0.849 0.227 RESID 62 (E): -3.651 ----- -0.184 -0.712 -0.865 -0.546 RESID 63 (L): -3.644 ----- -0.307 -0.764 -0.754 -0.785 RESID 64 (R): -1.946 ----- -0.177 -0.866 -0.942 -0.271 RESID 65 (Y): 0.658 ----- -0.190 -0.258 -1.531 0.242 RESID 66 (R): -2.103 ----- 0.348 -0.703 -0.789 -0.235 RESID 67 (R): -0.865 ----- -0.277 -1.500 -1.501 0.251 RESID 68 (A): 1.494 ----- 1.289 -0.522 -1.286 -0.082 RESID 69 (F): -2.201 ----- 0.672 -0.121 -1.801 0.725 RESID 70 (S): 0.317 ----- 1.454 -0.855 -0.738 0.322 RESID 71 (D): 0.172 ----- -0.040 -0.510 -1.246 0.659 RESID 72 (L): 0.559 ----- -0.152 -0.373 -1.131 0.529 RESID 73 (T): -3.040 ----- 1.330 0.053 -0.786 0.058 RESID 74 (S): -0.176 ----- -0.092 -0.812 -0.916 -0.035 RESID 75 (Q): -1.737 ----- -0.154 0.089 -0.871 0.234 RESID 76 (L): 2.038 ----- -1.844 -0.960 2.769 -0.242 RESID 77 (H): 1.441 ----- 0.630 -2.927 -0.508 -0.358 RESID 78 (I): -0.860 ----- -1.131 -0.405 -2.306 0.129 RESID 79 (T): 0.304 ----- -0.275 -3.535 1.061 0.251 RESID 84 (Y): 1.664 ----- -1.510 -1.776 -1.517 -0.137 RESID 85 (Q): -4.498 ----- -0.191 -0.145 -1.636 -0.351 RESID 86 (S): -1.524 ----- 2.206 0.939 0.638 -0.493 RESID 88 (E): 0.800 ----- -1.719 -1.075 -0.278 -0.274 RESID 89 (Q): -4.723 ----- 0.249 -0.289 -1.310 0.039 RESID 90 (V): -1.363 ----- -0.340 -0.361 0.005 -0.806 RESID 91 (V): -0.805 ----- 0.241 -0.869 -0.571 -0.324 RESID 92 (N): -1.009 ----- 2.089 -1.621 -2.686 0.091 RESID 93 (E): -0.004 ----- 0.037 -0.171 -2.228 -0.728 RESID 94 (L): -0.071 ----- -0.184 0.185 -1.679 -0.540 RESID 95 (F): -4.504 ----- -0.522 -2.227 -0.656 -1.156 RESID 96 (R): 4.865 ----- 0.405 1.095 -1.695 -0.533 RESID 97 (D): -0.235 ----- 1.377 -0.623 -3.066 0.922 RESID 98 (G): 2.302 ----- 0.432 -2.027 ----- -0.006 RESID 99 (V): -2.079 ----- 0.484 0.681 -1.318 0.169 RESID 100 (N): -0.797 ----- -0.744 -2.428 0.129 -1.008 RESID 101 (W): -1.579 ----- 2.128 1.582 1.210 0.705 RESID 102 (G): -1.759 ----- 1.645 1.673 ----- 0.659 RESID 103 (R): -0.534 ----- -0.684 -0.093 0.267 -0.120 RESID 104 (I): 1.252 ----- 0.695 1.802 -1.807 -0.413 RESID 105 (V): 1.261 ----- 0.423 0.345 -0.924 0.755 RESID 106 (A): -0.330 ----- -0.852 0.072 -0.527 0.216 RESID 107 (F): -0.331 ----- -0.873 -1.596 -2.136 0.482 RESID 108 (F): 0.483 ----- 0.199 0.208 -3.893 -0.428 RESID 109 (S): -0.912 ----- 1.304 1.719 ----- 0.670 RESID 110 (F): 1.338 ----- -0.411 -0.514 -1.494 0.904 RESID 111 (G): -0.519 ----- 0.855 0.781 ----- -0.846 RESID 112 (G): -1.488 ----- -0.468 1.503 ----- 0.944 RESID 113 (A): 0.142 ----- 2.689 -0.290 -0.673 0.463 RESID 114 (L): -0.126 ----- 1.507 0.636 0.557 0.411 RESID 115 (C): -0.268 ----- -0.472 0.302 -1.614 0.468 RESID 116 (V): -0.725 ----- 0.370 0.837 -0.783 0.437 RESID 117 (E): -0.514 ----- -0.237 -0.649 -1.726 0.204 RESID 118 (S): -2.560 ----- -1.206 1.214 -2.425 -0.491 RESID 119 (V): -1.909 ----- 1.837 0.344 -1.376 -0.782 RESID 120 (D): 2.902 ----- 0.849 0.226 -1.181 0.377 RESID 121 (K): -3.161 ----- -0.303 -0.986 -2.234 0.168 RESID 122 (E): -0.351 ----- 0.198 -0.510 -1.604 -0.103 RESID 124 (Q): -1.223 ----- 0.677 0.432 -1.096 0.160 RESID 125 (V): -2.949 ----- -1.283 -1.694 -0.794 0.024 RESID 126 (L): -1.189 ----- -0.102 -2.561 -2.177 -0.478 RESID 127 (V): -1.266 ----- -1.054 0.490 -1.031 -0.105 RESID 128 (S): -3.927 ----- 0.397 -0.791 -1.334 0.399 RESID 129 (R): 1.207 ----- -2.888 -1.043 -2.083 -1.205 RESID 130 (I): 0.773 ----- 0.220 -0.716 -0.739 -0.629 RESID 131 (A): -2.790 ----- 0.185 -0.329 -0.796 -0.897 RESID 132 (A): -1.906 ----- 2.184 -0.179 -2.130 -0.698 RESID 133 (W): 0.206 ----- 1.143 -2.642 -2.574 0.254 RESID 134 (M): 0.170 ----- 0.549 1.109 1.439 0.385 RESID 135 (A): -1.474 ----- -0.340 0.357 -1.880 0.123 RESID 136 (T): 0.843 ----- -1.142 0.881 -0.413 0.230 RESID 137 (Y): -0.035 ----- 1.742 1.279 -0.057 1.260 RESID 138 (L): -1.189 ----- 0.204 0.688 -0.444 0.796 RESID 139 (N): 1.341 ----- -0.768 0.929 0.635 0.271 RESID 140 (D): -5.117 ----- 1.810 -0.954 -1.253 0.386 RESID 141 (H): -1.499 ----- -0.356 0.029 -2.591 0.658 RESID 142 (L): -5.255 ----- -1.273 -2.693 0.087 -1.035 RESID 143 (E): 0.815 ----- -1.820 -0.044 -1.279 0.586 RESID 145 (W): -2.174 ----- 2.064 2.079 -1.967 -0.900 RESID 146 (I): 10.521 ----- 2.000 4.150 -0.788 0.823 RESID 147 (Q): -5.131 ----- 2.058 -0.161 -0.994 0.363 RESID 148 (E): -1.824 ----- -1.646 -2.488 -0.895 -0.441 RESID 149 (N): 1.874 ----- -3.196 -0.829 -2.591 -1.276 RESID 150 (G): -2.010 ----- 2.072 -0.549 ----- -0.722 RESID 151 (G): -0.035 ----- -1.077 -0.360 ----- 1.088 RESID 152 (W): -3.907 ----- 0.352 -0.230 -1.264 0.314 RESID 153 (D): -1.096 ----- 1.072 -0.572 -1.716 0.759 RESID 154 (T): -0.182 ----- -1.697 -0.724 -1.342 -0.219 RESID 155 (F): 0.406 ----- -0.931 0.869 -1.774 -2.130 RESID 156 (V): -1.106 ----- 0.925 0.319 -0.626 -0.908 RESID 157 (E): 0.178 ----- 0.644 0.261 -1.923 -0.545 RESID 158 (L): -1.556 ----- 2.299 1.129 0.183 -0.299 RESID 159 (Y): 1.348 ----- 0.954 0.945 2.708 0.997 RESID 160 (G): 2.451 ----- -0.301 0.313 ----- 0.112 RESID 161 (N): -0.334 ----- 0.784 -0.575 -1.464 0.671 RESID 162 (N): -3.912 ----- 1.675 0.427 -1.373 -0.080 RESID 163 (A): -2.054 ----- 0.540 0.355 -1.753 -0.361 RESID 164 (A): -0.462 ----- -0.611 -1.413 -0.573 -0.208 RESID 165 (A): 2.776 ----- 0.797 -0.959 -0.472 -0.440 RESID 166 (E): 3.046 ----- 1.226 0.701 -1.291 0.116 RESID 167 (S): 1.211 ----- 0.222 -0.620 -0.664 0.306 RESID 168 (R): 1.307 ----- 0.987 0.844 -0.568 0.362 RESID 169 (K): 1.483 ----- 2.357 -0.499 -1.066 0.229 RESID 170 (G): 2.142 ----- 1.148 -0.184 ----- 0.189 RESID 171 (Q): -0.504 ----- 2.185 -1.175 0.369 -0.280 RESID 172 (E): -0.927 ----- 1.046 1.007 -3.137 0.011 RESID 173 (R): 0.821 ----- 1.235 -0.357 -1.374 -0.302 RESID 174 (L): 6.748 ----- 0.521 0.953 -1.621 0.002 RESID 175 (E): 6.292 ----- 6.292 1.148 -1.681 -0.643 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 164 Average Difference: 0.157 +/- 2.401 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: 1.258 ppm Count: 164 Average Difference: -0.331 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 164 Average Difference: 0.340 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 151 Average Difference: 0.982 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 164 Average Difference: 0.022 +/- 0.557 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 123.257 1.529 RESID 4 (A): C 178.272 178.272 177.665 0.607 RESID 4 (A): CA 52.566 52.566 52.705 -0.138 RESID 4 (A): CB 18.234 18.234 18.640 -0.406 RESID 4 (A): H 8.414 8.414 8.420 -0.006 RESID 5 (M): N 119.681 119.681 117.092 2.589 RESID 5 (M): C 176.929 176.929 176.858 0.071 RESID 5 (M): CA 55.594 55.594 55.540 0.054 RESID 5 (M): CB 31.540 31.540 31.750 -0.210 RESID 5 (M): H 8.336 8.336 7.789 0.547 RESID 6 (S): N 116.162 116.162 116.885 -0.723 RESID 6 (S): C 175.924 175.924 176.401 -0.477 RESID 6 (S): CA 59.009 59.009 61.008 -1.999 RESID 6 (S): CB 62.537 62.537 62.633 -0.096 RESID 6 (S): H 8.272 8.272 8.255 0.017 RESID 7 (Q): N 122.263 122.263 120.333 1.930 RESID 7 (Q): C 177.027 177.027 177.881 -0.854 RESID 7 (Q): CA 56.270 56.270 58.291 -2.021 RESID 7 (Q): CB 27.739 27.739 27.660 0.079 RESID 7 (Q): H 8.314 8.314 8.711 -0.397 RESID 8 (S): N 116.625 116.625 115.821 0.804 RESID 8 (S): C 176.457 176.457 176.470 -0.013 RESID 8 (S): CA 59.650 59.650 61.231 -1.581 RESID 8 (S): CB 62.226 62.226 62.823 -0.597 RESID 8 (S): H 8.333 8.333 7.717 0.616 RESID 9 (N): N 121.307 121.307 119.706 1.601 RESID 9 (N): C 177.419 177.419 177.575 -0.156 RESID 9 (N): CA 55.487 55.487 55.800 -0.313 RESID 9 (N): CB 37.133 37.133 38.257 -1.123 RESID 9 (N): H 8.611 8.611 7.979 0.632 RESID 10 (R): N 119.830 119.830 121.228 -1.398 RESID 10 (R): C 177.615 177.615 178.576 -0.961 RESID 10 (R): CA 59.258 59.258 59.531 -0.273 RESID 10 (R): CB 28.199 28.199 30.373 -2.174 RESID 10 (R): H 7.996 7.996 8.554 -0.558 RESID 11 (E): N 117.270 117.270 118.636 -1.366 RESID 11 (E): C 179.649 179.649 178.840 0.809 RESID 11 (E): CA 59.009 59.009 58.628 0.381 RESID 11 (E): CB 28.121 28.121 29.284 -1.163 RESID 11 (E): H 7.885 7.885 8.357 -0.472 RESID 12 (L): N 119.900 119.900 122.605 -2.705 RESID 12 (L): C 178.473 178.473 178.317 0.156 RESID 12 (L): CA 57.693 57.693 58.518 -0.825 RESID 12 (L): CB 40.629 40.629 41.931 -1.302 RESID 12 (L): H 7.691 7.691 8.050 -0.359 RESID 13 (V): N 117.320 117.320 118.728 -1.408 RESID 13 (V): C 177.272 177.272 177.669 -0.397 RESID 13 (V): CA 67.156 67.156 66.177 0.979 RESID 13 (V): CB 31.229 31.229 31.869 -0.640 RESID 13 (V): H 7.629 7.629 7.624 0.005 RESID 14 (V): N 116.659 116.659 120.181 -3.522 RESID 14 (V): C 178.718 178.718 178.210 0.508 RESID 14 (V): CA 66.516 66.516 66.192 0.324 RESID 14 (V): CB 30.374 30.374 30.899 -0.525 RESID 14 (V): H 8.210 8.210 7.843 0.367 RESID 15 (D): N 120.374 120.374 120.691 -0.317 RESID 15 (D): C 177.557 177.557 178.571 -1.014 RESID 15 (D): CA 58.476 58.476 57.315 1.161 RESID 15 (D): CB 42.553 42.553 40.624 1.929 RESID 15 (D): H 7.967 7.967 8.887 -0.920 RESID 16 (F): N 119.864 119.864 121.501 -1.637 RESID 16 (F): C 178.252 178.252 177.394 0.858 RESID 16 (F): CA 62.780 62.780 60.816 1.964 RESID 16 (F): CB 39.060 39.060 39.162 -0.102 RESID 16 (F): H 8.228 8.228 8.017 0.211 RESID 17 (L): N 116.312 116.312 118.640 -2.328 RESID 17 (L): C 179.649 179.649 178.226 1.423 RESID 17 (L): CA 57.764 57.764 58.646 -0.882 RESID 17 (L): CB 40.085 40.085 41.296 -1.211 RESID 17 (L): H 8.766 8.766 8.266 0.500 RESID 18 (S): N 113.715 113.715 115.275 -1.560 RESID 18 (S): C 177.362 177.362 176.247 1.115 RESID 18 (S): CA 61.948 61.948 61.285 0.663 RESID 18 (S): CB 63.003 63.003 63.336 -0.333 RESID 18 (S): H 8.384 8.384 7.903 0.481 RESID 19 (Y): N 124.570 124.570 123.861 0.709 RESID 19 (Y): C 178.415 178.415 177.367 1.048 RESID 19 (Y): CA 59.764 59.764 61.161 -1.397 RESID 19 (Y): CB 37.016 37.016 38.705 -1.689 RESID 19 (Y): H 8.155 8.155 8.787 -0.632 RESID 20 (K): N 119.739 119.739 120.130 -0.391 RESID 20 (K): C 180.456 180.456 178.700 1.756 RESID 20 (K): CA 56.488 56.488 58.736 -2.248 RESID 20 (K): CB 28.159 28.159 32.276 -4.117 RESID 20 (K): H 8.224 8.224 7.734 0.490 RESID 21 (L): N 118.092 118.092 119.948 -1.856 RESID 21 (L): C 179.989 179.989 178.643 1.346 RESID 21 (L): CA 58.126 58.126 58.019 0.107 RESID 21 (L): CB 39.608 39.608 41.532 -1.924 RESID 21 (L): H 8.586 8.586 7.956 0.630 RESID 22 (S): N 117.304 117.304 114.022 3.282 RESID 22 (S): C 180.152 180.152 176.286 3.866 RESID 22 (S): CA 61.287 61.287 60.684 0.603 RESID 22 (S): H 8.266 8.266 7.453 0.813 RESID 23 (Q): N 122.497 122.497 121.592 0.905 RESID 23 (Q): C 177.297 177.297 176.823 0.474 RESID 23 (Q): CA 57.942 57.942 57.961 -0.019 RESID 23 (Q): CB 27.811 27.811 28.645 -0.834 RESID 23 (Q): H 7.571 7.571 7.506 0.065 RESID 24 (K): N 116.038 116.038 115.828 0.210 RESID 24 (K): C 175.704 175.704 174.915 0.789 RESID 24 (K): CA 53.495 53.495 55.704 -2.209 RESID 24 (K): CB 31.229 31.229 33.638 -2.409 RESID 24 (K): H 7.134 7.134 7.315 -0.181 RESID 25 (G): N 105.283 105.283 106.719 -1.436 RESID 25 (G): C 174.013 174.013 174.109 -0.096 RESID 25 (G): CA 44.779 44.779 45.105 -0.326 RESID 25 (G): H 7.483 7.483 7.338 0.145 RESID 26 (Y): N 119.547 119.547 120.890 -1.343 RESID 26 (Y): C 175.122 175.122 175.874 -0.752 RESID 26 (Y): CA 55.132 55.132 57.758 -2.626 RESID 26 (Y): CB 40.080 40.080 39.004 1.076 RESID 26 (Y): H 7.788 7.788 7.353 0.435 RESID 27 (S): N 115.088 115.088 115.940 -0.852 RESID 27 (S): C 174.452 174.452 175.544 -1.092 RESID 27 (S): CA 56.306 56.306 59.545 -3.239 RESID 27 (S): CB 63.921 63.921 63.001 0.920 RESID 27 (S): H 8.473 8.473 8.780 -0.307 RESID 28 (W): N 127.014 127.014 128.030 -1.016 RESID 28 (W): C 177.002 177.002 177.176 -0.174 RESID 28 (W): CA 59.472 59.472 59.480 -0.008 RESID 28 (W): CB 29.830 29.830 29.271 0.559 RESID 28 (W): H 8.897 8.897 8.929 -0.032 RESID 29 (S): N 112.044 112.044 113.787 -1.743 RESID 29 (S): C 175.106 175.106 175.545 -0.439 RESID 29 (S): CA 59.472 59.472 59.998 -0.526 RESID 29 (S): CB 62.226 62.226 63.164 -0.938 RESID 29 (S): H 8.129 8.129 8.043 0.086 RESID 30 (Q): N 119.160 119.160 119.876 -0.716 RESID 30 (Q): C 176.218 176.218 177.041 -0.823 RESID 30 (Q): CA 56.412 56.412 56.478 -0.066 RESID 30 (Q): CB 27.578 27.578 29.388 -1.810 RESID 30 (Q): H 7.370 7.370 7.720 -0.350 RESID 31 (F): N 116.277 116.277 116.177 0.100 RESID 31 (F): C 175.217 175.217 174.976 0.241 RESID 31 (F): CA 56.234 56.234 59.546 -3.312 RESID 31 (F): CB 39.066 39.066 37.945 1.121 RESID 31 (F): H 7.248 7.248 8.631 -1.383 RESID 32 (S): N 113.683 113.683 112.308 1.375 RESID 32 (S): C 173.793 173.793 172.243 1.550 RESID 32 (S): CA 57.124 57.124 56.668 0.456 RESID 32 (S): CB 63.081 63.081 64.935 -1.854 RESID 32 (S): H 7.242 7.242 7.656 -0.414 RESID 33 (D): N 122.195 122.195 117.614 4.581 RESID 33 (D): C 176.394 176.394 176.213 0.181 RESID 33 (D): CA 53.748 53.748 55.008 -1.260 RESID 33 (D): CB 40.398 40.398 41.591 -1.193 RESID 33 (D): H 8.257 8.257 8.502 -0.245 RESID 34 (V): N 118.913 118.913 120.160 -1.247 RESID 34 (V): C 176.328 176.328 177.947 -1.619 RESID 34 (V): CA 61.891 61.891 63.945 -2.054 RESID 34 (V): CB 32.015 32.015 31.758 0.257 RESID 34 (V): H 7.852 7.852 7.969 -0.117 RESID 35 (E): N 124.205 124.205 121.283 2.922 RESID 35 (E): C 176.586 176.586 177.123 -0.537 RESID 35 (E): CA 56.057 56.057 59.107 -3.050 RESID 35 (E): CB 28.898 28.898 29.178 -0.280 RESID 35 (E): H 8.401 8.401 8.850 -0.449 RESID 36 (E): N 121.670 121.670 116.015 5.655 RESID 36 (E): C 176.218 176.218 176.021 0.197 RESID 36 (E): CA 55.988 55.988 55.110 0.878 RESID 36 (E): CB 29.442 29.442 29.546 -0.104 RESID 36 (E): H 8.239 8.239 7.989 0.250 RESID 37 (N): N 119.252 119.252 118.697 0.555 RESID 37 (N): C 175.003 175.003 173.532 1.471 RESID 37 (N): CA 52.655 52.655 55.059 -2.404 RESID 37 (N): CB 38.212 38.212 38.678 -0.466 RESID 37 (N): H 8.412 8.412 7.727 0.685 RESID 38 (R): N 121.622 121.622 118.275 3.347 RESID 38 (R): C 176.610 176.610 175.606 1.004 RESID 38 (R): CA 55.364 55.364 55.605 -0.241 RESID 38 (R): CB 29.419 29.419 31.919 -2.500 RESID 38 (R): H 8.227 8.227 8.507 -0.280 RESID 39 (T): N 115.681 115.681 116.675 -0.994 RESID 39 (T): C 174.500 174.500 175.443 -0.943 RESID 39 (T): CA 61.606 61.606 62.850 -1.244 RESID 39 (T): CB 69.163 69.163 68.942 0.222 RESID 39 (T): H 8.173 8.173 8.586 -0.413 RESID 40 (E): N 122.708 122.708 122.391 0.317 RESID 40 (E): C 175.728 175.728 175.500 0.228 RESID 40 (E): CA 55.772 55.772 55.946 -0.174 RESID 40 (E): CB 29.054 29.054 29.743 -0.689 RESID 40 (E): H 8.298 8.298 8.732 -0.434 RESID 41 (A): N 125.922 125.922 123.555 2.367 RESID 41 (A): C 175.557 175.557 176.872 -1.315 RESID 41 (A): CA 49.973 49.973 51.041 -1.067 RESID 41 (A): CB 17.245 17.245 18.774 -1.529 RESID 41 (A): H 8.212 8.212 7.758 0.454 RESID 43 (E): N 120.783 120.783 119.575 1.208 RESID 43 (E): C 177.174 177.174 176.764 0.410 RESID 43 (E): CA 56.341 56.341 56.435 -0.094 RESID 43 (E): CB 29.287 29.287 30.663 -1.375 RESID 43 (E): H 8.519 8.519 8.685 -0.166 RESID 44 (G): N 110.022 110.022 110.390 -0.368 RESID 44 (G): C 174.773 174.773 174.042 0.731 RESID 44 (G): CA 45.028 45.028 45.282 -0.254 RESID 44 (G): H 8.429 8.429 8.379 0.050 RESID 45 (T): N 112.790 112.790 115.359 -2.569 RESID 45 (T): C 175.726 175.726 174.859 0.867 RESID 45 (T): CA 61.987 61.987 61.988 -0.001 RESID 45 (T): CB 69.304 69.304 69.188 0.116 RESID 45 (T): H 8.125 8.125 8.339 -0.214 RESID 46 (E): N 122.752 122.752 121.570 1.182 RESID 46 (E): C 177.419 177.419 175.901 1.518 RESID 46 (E): CA 57.231 57.231 56.059 1.173 RESID 46 (E): CB 28.199 28.199 29.561 -1.361 RESID 46 (E): H 8.765 8.765 8.494 0.271 RESID 47 (S): N 114.895 114.895 112.633 2.262 RESID 47 (S): C 175.826 175.826 175.494 0.332 RESID 47 (S): CA 58.582 58.582 57.784 0.798 RESID 47 (S): CB 62.537 62.537 63.623 -1.086 RESID 47 (S): H 8.355 8.355 7.858 0.497 RESID 48 (E): N 122.429 122.429 122.759 -0.330 RESID 48 (E): C 178.099 178.099 177.657 0.442 RESID 48 (E): CA 58.618 58.618 58.545 0.073 RESID 48 (E): CB 28.475 28.475 29.080 -0.605 RESID 48 (E): H 8.139 8.139 8.930 -0.791 RESID 49 (A): N 120.374 120.374 122.509 -2.135 RESID 49 (A): C 180.843 180.843 179.478 1.365 RESID 49 (A): CA 54.483 54.483 54.882 -0.399 RESID 49 (A): CB 17.435 17.435 18.306 -0.872 RESID 49 (A): H 8.079 8.079 8.293 -0.214 RESID 50 (V): N 118.599 118.599 118.994 -0.395 RESID 50 (V): C 176.921 176.921 177.593 -0.672 RESID 50 (V): CA 65.560 65.560 65.764 -0.204 RESID 50 (V): CB 30.297 30.297 31.223 -0.926 RESID 50 (V): H 7.419 7.419 8.093 -0.674 RESID 51 (K): N 117.469 117.469 120.568 -3.099 RESID 51 (K): C 179.061 179.061 178.526 0.535 RESID 51 (K): CA 59.223 59.223 59.937 -0.714 RESID 51 (K): CB 30.996 30.996 31.988 -0.992 RESID 51 (K): H 7.359 7.359 7.712 -0.353 RESID 52 (Q): N 115.930 115.930 118.296 -2.366 RESID 52 (Q): C 177.713 177.713 178.092 -0.379 RESID 52 (Q): CA 58.476 58.476 59.037 -0.561 RESID 52 (Q): CB 26.568 26.568 28.743 -2.175 RESID 52 (Q): H 8.025 8.025 7.978 0.047 RESID 53 (A): N 119.782 119.782 122.429 -2.647 RESID 53 (A): C 180.008 180.008 179.335 0.673 RESID 53 (A): CA 54.385 54.385 54.975 -0.590 RESID 53 (A): CB 17.515 17.515 18.645 -1.130 RESID 53 (A): H 7.655 7.655 8.002 -0.347 RESID 54 (L): N 120.443 120.443 119.262 1.181 RESID 54 (L): C 179.330 179.330 178.072 1.258 RESID 54 (L): CA 58.013 58.013 56.690 1.323 RESID 54 (L): CB 40.862 40.862 41.215 -0.353 RESID 54 (L): H 8.419 8.419 7.708 0.711 RESID 55 (R): N 118.423 118.423 119.520 -1.097 RESID 55 (R): C 178.767 178.767 178.405 0.362 RESID 55 (R): CA 60.397 60.397 60.188 0.209 RESID 55 (R): CB 28.743 28.743 30.065 -1.322 RESID 55 (R): H 8.062 8.062 7.856 0.206 RESID 56 (E): N 115.988 115.988 118.258 -2.270 RESID 56 (E): C 180.090 180.090 178.303 1.787 RESID 56 (E): CA 58.760 58.760 59.376 -0.616 RESID 56 (E): CB 28.354 28.354 28.903 -0.549 RESID 56 (E): H 7.772 7.772 8.043 -0.271 RESID 57 (A): N 122.837 122.837 121.174 1.663 RESID 57 (A): C 181.861 181.861 179.425 2.436 RESID 57 (A): CA 54.634 54.634 54.717 -0.083 RESID 57 (A): CB 18.473 18.473 18.566 -0.093 RESID 57 (A): H 8.774 8.774 7.462 1.312 RESID 58 (G): N 108.409 108.409 106.719 1.690 RESID 58 (G): C 175.331 175.331 175.921 -0.590 RESID 58 (G): CA 46.668 46.668 46.882 -0.214 RESID 58 (G): H 9.073 9.073 8.396 0.677 RESID 59 (D): N 122.074 122.074 122.428 -0.354 RESID 59 (D): C 179.023 179.023 178.601 0.422 RESID 59 (D): CA 57.302 57.302 58.115 -0.813 RESID 59 (D): CB 38.842 38.842 40.911 -2.069 RESID 59 (D): H 8.049 8.049 8.396 -0.347 RESID 60 (E): N 120.131 120.131 120.298 -0.167 RESID 60 (E): C 178.522 178.522 178.945 -0.423 RESID 60 (E): CA 59.009 59.009 59.273 -0.264 RESID 60 (E): CB 28.199 28.199 29.938 -1.738 RESID 60 (E): H 8.136 8.136 7.921 0.215 RESID 61 (F): N 121.309 121.309 120.518 0.791 RESID 61 (F): C 176.904 176.904 176.957 -0.053 RESID 61 (F): CA 61.322 61.322 61.163 0.159 RESID 61 (F): CB 38.609 38.609 39.713 -1.104 RESID 61 (F): H 8.523 8.523 8.013 0.510 RESID 62 (E): N 115.971 115.971 119.448 -3.477 RESID 62 (E): C 177.713 177.713 178.101 -0.388 RESID 62 (E): CA 58.191 58.191 58.844 -0.653 RESID 62 (E): CB 28.277 28.277 29.980 -1.702 RESID 62 (E): H 7.969 7.969 8.372 -0.403 RESID 63 (L): N 116.703 116.703 118.785 -2.082 RESID 63 (L): C 178.963 178.963 179.222 -0.259 RESID 63 (L): CA 56.412 56.412 57.290 -0.878 RESID 63 (L): CB 41.406 41.406 42.179 -0.773 RESID 63 (L): H 7.347 7.347 8.023 -0.676 RESID 64 (R): N 117.453 117.453 117.489 -0.036 RESID 64 (R): C 177.297 177.297 176.744 0.553 RESID 64 (R): CA 57.337 57.337 56.995 0.342 RESID 64 (R): CB 29.597 29.597 30.417 -0.820 RESID 64 (R): H 7.995 7.995 7.702 0.293 RESID 65 (Y): N 118.956 118.956 118.212 0.744 RESID 65 (Y): C 175.278 175.278 174.562 0.716 RESID 65 (Y): CA 55.701 55.701 58.588 -2.887 RESID 65 (Y): CB 35.986 35.986 36.399 -0.413 RESID 65 (Y): H 7.909 7.909 7.449 0.460 RESID 66 (R): N 119.438 119.438 122.099 -2.661 RESID 66 (R): C 178.424 178.424 177.548 0.876 RESID 66 (R): CA 58.476 58.476 56.917 1.559 RESID 66 (R): CB 28.821 28.821 30.841 -2.020 RESID 66 (R): H 7.244 7.244 7.044 0.200 RESID 67 (R): N 118.936 118.936 127.084 -8.148 RESID 67 (R): C 177.542 177.542 177.495 0.047 RESID 67 (R): CA 57.444 57.444 59.109 -1.665 RESID 67 (R): CB 28.121 28.121 29.234 -1.113 RESID 67 (R): H 8.417 8.417 8.870 -0.453 RESID 68 (A): N 121.797 121.797 121.167 0.630 RESID 68 (A): C 180.337 180.337 179.440 0.897 RESID 68 (A): CA 54.136 54.136 54.693 -0.557 RESID 68 (A): CB 17.467 17.467 18.367 -0.900 RESID 68 (A): H 7.827 7.827 8.247 -0.420 RESID 69 (F): N 115.986 115.986 118.515 -2.529 RESID 69 (F): C 177.468 177.468 176.929 0.539 RESID 69 (F): CA 58.049 58.049 58.481 -0.432 RESID 69 (F): CB 37.599 37.599 38.911 -1.312 RESID 69 (F): H 8.517 8.517 8.689 -0.172 RESID 70 (S): N 116.526 116.526 117.159 -0.633 RESID 70 (S): C 177.640 177.640 176.517 1.123 RESID 70 (S): CA 61.073 61.073 61.749 -0.676 RESID 70 (S): CB 61.993 61.993 62.873 -0.880 RESID 70 (S): H 8.152 8.152 7.598 0.554 RESID 71 (D): N 121.181 121.181 120.689 0.492 RESID 71 (D): C 178.546 178.546 178.543 0.003 RESID 71 (D): CA 56.448 56.448 57.031 -0.582 RESID 71 (D): CB 39.231 39.231 40.767 -1.536 RESID 71 (D): H 8.356 8.356 7.624 0.732 RESID 72 (L): N 120.747 120.747 120.330 0.417 RESID 72 (L): C 178.963 178.963 178.981 -0.018 RESID 72 (L): CA 57.444 57.444 58.230 -0.786 RESID 72 (L): CB 41.017 41.017 42.102 -1.085 RESID 72 (L): H 7.738 7.738 7.360 0.378 RESID 73 (T): N 109.432 109.432 111.743 -2.311 RESID 73 (T): C 177.481 177.481 176.055 1.426 RESID 73 (T): CA 65.128 65.128 64.887 0.241 RESID 73 (T): CB 67.720 67.720 68.074 -0.354 RESID 73 (T): H 8.296 8.296 8.176 0.120 RESID 74 (S): N 115.862 115.862 115.065 0.797 RESID 74 (S): C 175.361 175.361 176.033 -0.672 RESID 74 (S): CA 60.112 60.112 59.906 0.206 RESID 74 (S): CB 62.537 62.537 63.486 -0.949 RESID 74 (S): H 7.629 7.629 7.943 -0.314 RESID 75 (Q): N 118.551 118.551 119.442 -0.891 RESID 75 (Q): C 176.316 176.316 176.952 -0.636 RESID 75 (Q): CA 56.804 56.804 56.305 0.499 RESID 75 (Q): CB 28.277 28.277 29.538 -1.261 RESID 75 (Q): H 7.640 7.640 7.577 0.063 RESID 76 (L): N 118.313 118.313 117.127 1.186 RESID 76 (L): C 174.160 174.160 175.393 -1.233 RESID 76 (L): CA 54.740 54.740 55.715 -0.975 RESID 76 (L): CB 42.727 42.727 41.328 1.399 RESID 76 (L): H 7.411 7.411 7.685 -0.274 RESID 77 (H): N 120.104 120.104 119.406 0.698 RESID 77 (H): C 174.528 174.528 174.373 0.155 RESID 77 (H): CA 54.207 54.207 55.778 -1.571 RESID 77 (H): CB 27.966 27.966 28.486 -0.520 RESID 77 (H): H 8.117 8.117 8.486 -0.369 RESID 78 (I): N 122.298 122.298 121.604 0.694 RESID 78 (I): C 174.240 174.240 175.561 -1.321 RESID 78 (I): CA 61.402 61.402 62.490 -1.088 RESID 78 (I): CB 37.591 37.591 38.746 -1.155 RESID 78 (I): H 8.655 8.655 8.047 0.608 RESID 79 (T): N 116.442 116.442 114.538 1.904 RESID 79 (T): C 174.291 174.291 172.110 2.181 RESID 79 (T): CA 61.632 61.632 61.670 -0.038 RESID 79 (T): CB 68.704 68.704 67.656 1.048 RESID 79 (T): H 8.245 8.245 8.140 0.105 RESID 84 (Y): N 120.888 120.888 120.137 0.751 RESID 84 (Y): C 176.708 176.708 176.931 -0.223 RESID 84 (Y): CA 60.432 60.432 61.221 -0.789 RESID 84 (Y): CB 36.745 36.745 38.348 -1.603 RESID 84 (Y): H 8.733 8.733 8.414 0.319 RESID 85 (Q): N 114.530 114.530 118.961 -4.431 RESID 85 (Q): C 178.473 178.473 178.128 0.345 RESID 85 (Q): CA 59.294 59.294 59.252 0.042 RESID 85 (Q): CB 26.801 26.801 27.956 -1.155 RESID 85 (Q): H 8.413 8.413 8.623 -0.210 RESID 86 (S): N 114.032 114.032 114.471 -0.439 RESID 86 (S): C 178.473 178.473 176.219 2.254 RESID 86 (S): CA 62.175 62.175 61.854 0.321 RESID 86 (S): CB 63.252 63.252 62.955 0.297 RESID 86 (S): H 7.258 7.258 8.150 -0.892 RESID 88 (E): N 119.386 119.386 118.990 0.396 RESID 88 (E): C 177.199 177.199 178.752 -1.553 RESID 88 (E): CA 58.582 58.582 59.759 -1.177 RESID 88 (E): CB 28.976 28.976 29.206 -0.230 RESID 88 (E): H 8.534 8.534 7.923 0.611 RESID 89 (Q): N 114.678 114.678 119.458 -4.780 RESID 89 (Q): C 178.669 178.669 178.572 0.097 RESID 89 (Q): CA 58.582 58.582 59.185 -0.603 RESID 89 (Q): CB 27.422 27.422 28.730 -1.308 RESID 89 (Q): H 7.500 7.500 7.666 -0.166 RESID 90 (V): N 118.174 118.174 119.593 -1.419 RESID 90 (V): C 178.081 178.081 177.763 0.318 RESID 90 (V): CA 65.555 65.555 65.958 -0.403 RESID 90 (V): CB 30.607 30.607 30.662 -0.055 RESID 90 (V): H 7.017 7.017 8.223 -1.206 RESID 91 (V): N 119.489 119.489 120.085 -0.596 RESID 91 (V): C 177.914 177.914 177.744 0.170 RESID 91 (V): CA 65.769 65.769 66.338 -0.569 RESID 91 (V): CB 30.291 30.291 30.683 -0.393 RESID 91 (V): H 7.833 7.833 8.348 -0.515 RESID 92 (N): N 117.180 117.180 118.199 -1.019 RESID 92 (N): C 179.110 179.110 177.072 2.038 RESID 92 (N): CA 54.918 54.918 56.798 -1.880 RESID 92 (N): CB 35.968 35.968 38.590 -2.622 RESID 92 (N): H 8.368 8.368 8.246 0.122 RESID 93 (E): N 118.476 118.476 119.612 -1.136 RESID 93 (E): C 179.355 179.355 179.471 -0.116 RESID 93 (E): CA 58.405 58.405 58.899 -0.494 RESID 93 (E): CB 27.733 27.733 29.844 -2.111 RESID 93 (E): H 7.213 7.213 7.735 -0.522 RESID 94 (L): N 120.889 120.889 121.074 -0.185 RESID 94 (L): C 178.473 178.473 178.906 -0.433 RESID 94 (L): CA 57.017 57.017 57.446 -0.429 RESID 94 (L): CB 39.930 39.930 41.467 -1.537 RESID 94 (L): H 7.446 7.446 7.833 -0.387 RESID 95 (F): N 112.902 112.902 119.060 -6.158 RESID 95 (F): C 176.586 176.586 176.856 -0.270 RESID 95 (F): CA 57.159 57.159 58.675 -1.516 RESID 95 (F): CB 38.221 38.221 38.888 -0.667 RESID 95 (F): H 6.916 6.916 8.457 -1.541 RESID 96 (R): N 123.729 123.729 118.629 5.100 RESID 96 (R): C 177.272 177.272 176.760 0.512 RESID 96 (R): CA 59.223 59.223 58.236 0.987 RESID 96 (R): CB 28.432 28.432 30.407 -1.975 RESID 96 (R): H 7.126 7.126 7.510 -0.384 RESID 97 (D): N 116.576 116.576 114.636 1.940 RESID 97 (D): C 175.687 175.687 174.300 1.387 RESID 97 (D): CA 53.673 53.673 54.047 -0.374 RESID 97 (D): CB 40.045 40.045 43.392 -3.347 RESID 97 (D): H 8.644 8.644 7.806 0.838 RESID 98 (G): N 108.551 108.551 107.497 1.054 RESID 98 (G): C 172.690 172.690 173.298 -0.608 RESID 98 (G): CA 43.250 43.250 45.407 -2.157 RESID 98 (G): H 7.463 7.463 7.490 -0.027 RESID 99 (V): N 120.630 120.630 121.123 -0.493 RESID 99 (V): C 174.503 174.503 174.611 -0.108 RESID 99 (V): CA 62.318 62.318 63.243 -0.925 RESID 99 (V): CB 30.763 30.763 32.748 -1.984 RESID 99 (V): H 8.184 8.184 8.697 -0.513 RESID 100 (N): N 115.485 115.485 114.454 1.031 RESID 100 (N): C 175.239 175.239 176.926 -1.687 RESID 100 (N): CA 51.361 51.361 53.823 -2.462 RESID 100 (N): CB 38.920 38.920 38.217 0.703 RESID 100 (N): H 6.241 6.241 7.820 -1.579 RESID 101 (W): N 118.266 118.266 120.680 -2.414 RESID 101 (W): C 178.301 178.301 175.663 2.638 RESID 101 (W): CA 60.539 60.539 59.241 1.298 RESID 101 (W): CB 29.830 29.830 28.206 1.624 RESID 101 (W): H 8.409 8.409 8.574 -0.165 RESID 102 (G): N 106.147 106.147 106.727 -0.580 RESID 102 (G): C 177.640 177.640 174.764 2.876 RESID 102 (G): CA 46.914 46.914 44.440 2.474 RESID 102 (G): H 8.504 8.504 7.321 1.183 RESID 103 (R): N 121.347 121.347 121.850 -0.503 RESID 103 (R): C 177.738 177.738 178.064 -0.326 RESID 103 (R): CA 57.942 57.942 59.218 -1.276 RESID 103 (R): CB 30.219 30.219 30.502 -0.283 RESID 103 (R): H 8.099 8.099 8.226 -0.127 RESID 104 (I): N 120.930 120.930 118.551 2.379 RESID 104 (I): C 178.197 178.197 178.027 0.170 RESID 104 (I): CA 66.535 66.535 62.609 3.926 RESID 104 (I): CB 36.045 36.045 37.316 -1.271 RESID 104 (I): H 7.690 7.690 7.837 -0.147 RESID 105 (V): N 120.938 120.938 120.791 0.147 RESID 105 (V): C 177.854 177.854 177.363 0.491 RESID 105 (V): CA 67.458 67.458 67.097 0.361 RESID 105 (V): CB 30.374 30.374 30.754 -0.380 RESID 105 (V): H 8.245 8.245 7.456 0.789 RESID 106 (A): N 121.165 121.165 120.633 0.532 RESID 106 (A): C 178.284 178.284 178.924 -0.640 RESID 106 (A): CA 54.598 54.598 54.013 0.585 RESID 106 (A): CB 17.515 17.515 18.164 -0.649 RESID 106 (A): H 7.529 7.529 7.600 -0.071 RESID 107 (F): N 119.242 119.242 120.240 -0.998 RESID 107 (F): C 176.390 176.390 177.039 -0.649 RESID 107 (F): CA 60.173 60.173 60.457 -0.284 RESID 107 (F): CB 37.087 37.087 38.893 -1.806 RESID 107 (F): H 7.974 7.974 7.661 0.313 RESID 108 (F): N 120.009 120.009 119.897 0.112 RESID 108 (F): C 177.640 177.640 177.049 0.591 RESID 108 (F): CA 62.424 62.424 61.783 0.641 RESID 108 (F): CB 35.346 35.346 39.048 -3.702 RESID 108 (F): H 7.946 7.946 8.364 -0.418 RESID 109 (S): N 114.631 114.631 115.837 -1.206 RESID 109 (S): C 177.770 177.770 176.308 1.462 RESID 109 (S): CA 63.349 63.349 61.650 1.700 RESID 109 (S): H 8.424 8.424 7.487 0.937 RESID 110 (F): N 124.230 124.230 124.037 0.193 RESID 110 (F): C 176.708 176.708 177.247 -0.539 RESID 110 (F): CA 59.614 59.614 60.420 -0.806 RESID 110 (F): CB 37.444 37.444 38.976 -1.532 RESID 110 (F): H 9.052 9.052 8.496 0.556 RESID 111 (G): N 105.893 105.893 106.559 -0.666 RESID 111 (G): C 176.795 176.795 175.887 0.908 RESID 111 (G): CA 47.376 47.376 46.593 0.783 RESID 111 (G): H 7.926 7.926 8.906 -0.980 RESID 112 (G): N 107.410 107.410 109.186 -1.776 RESID 112 (G): C 174.650 174.650 175.270 -0.620 RESID 112 (G): CA 47.305 47.305 46.029 1.276 RESID 112 (G): H 8.799 8.799 7.946 0.853 RESID 113 (A): N 124.313 124.313 124.855 -0.542 RESID 113 (A): C 181.300 181.300 179.218 2.082 RESID 113 (A): CA 54.527 54.527 54.719 -0.192 RESID 113 (A): CB 17.483 17.483 18.530 -1.047 RESID 113 (A): H 8.212 8.212 7.760 0.452 RESID 114 (L): N 118.878 118.878 119.201 -0.323 RESID 114 (L): C 180.286 180.286 178.440 1.846 RESID 114 (L): CA 56.982 56.982 57.992 -1.010 RESID 114 (L): CB 41.017 41.017 41.629 -0.612 RESID 114 (L): H 8.161 8.161 7.779 0.382 RESID 115 (C): N 119.002 119.002 116.765 2.237 RESID 115 (C): C 176.087 176.087 176.597 -0.510 RESID 115 (C): CA 63.944 63.944 64.498 -0.554 RESID 115 (C): CB 25.635 25.635 26.819 -1.184 RESID 115 (C): H 8.070 8.070 7.802 0.268 RESID 116 (V): N 118.737 118.737 120.023 -1.286 RESID 116 (V): C 177.494 177.494 178.240 -0.746 RESID 116 (V): CA 66.762 66.762 66.343 0.419 RESID 116 (V): CB 30.763 30.763 30.883 -0.120 RESID 116 (V): H 7.995 7.995 7.633 0.362 RESID 117 (E): N 118.886 118.886 119.492 -0.606 RESID 117 (E): C 178.424 178.424 179.275 -0.851 RESID 117 (E): CA 58.760 58.760 59.723 -0.963 RESID 117 (E): CB 28.054 28.054 29.121 -1.067 RESID 117 (E): H 8.059 8.059 7.966 0.093 RESID 118 (S): N 113.417 113.417 115.893 -2.476 RESID 118 (S): C 175.607 175.607 176.626 -1.019 RESID 118 (S): CA 62.638 62.638 61.568 1.070 RESID 118 (S): CB 61.061 61.061 62.954 -1.893 RESID 118 (S): H 7.626 7.626 7.406 0.220 RESID 119 (V): N 120.612 120.612 122.018 -1.406 RESID 119 (V): C 179.713 179.713 178.282 1.431 RESID 119 (V): CA 66.225 66.225 66.332 -0.107 RESID 119 (V): CB 30.079 30.079 31.238 -1.159 RESID 119 (V): H 7.297 7.297 7.697 -0.400 RESID 120 (D): N 122.546 122.546 119.536 3.010 RESID 120 (D): C 178.057 178.057 177.434 0.623 RESID 120 (D): CA 56.989 56.989 56.079 0.910 RESID 120 (D): CB 39.923 39.923 40.374 -0.451 RESID 120 (D): H 8.264 8.264 7.881 0.383 RESID 121 (K): N 115.636 115.636 118.191 -2.555 RESID 121 (K): C 175.159 175.159 175.589 -0.430 RESID 121 (K): CA 55.260 55.260 55.819 -0.559 RESID 121 (K): CB 30.775 30.775 32.178 -1.403 RESID 121 (K): H 7.558 7.558 7.320 0.238 RESID 122 (E): N 113.915 113.915 113.332 0.583 RESID 122 (E): C 176.109 176.109 176.348 -0.239 RESID 122 (E): CA 57.307 57.307 58.023 -0.716 RESID 122 (E): CB 25.332 25.332 26.985 -1.653 RESID 122 (E): H 7.826 7.826 7.838 -0.012 RESID 124 (Q): N 119.233 119.233 121.013 -1.780 RESID 124 (Q): C 177.640 177.640 176.972 0.668 RESID 124 (Q): CA 59.472 59.472 58.930 0.542 RESID 124 (Q): CB 26.490 26.490 27.461 -0.971 RESID 124 (Q): H 8.626 8.626 8.513 0.113 RESID 125 (V): N 117.011 117.011 119.863 -2.852 RESID 125 (V): C 175.826 175.826 176.916 -1.090 RESID 125 (V): CA 63.136 63.136 64.866 -1.730 RESID 125 (V): CB 30.297 30.297 31.349 -1.052 RESID 125 (V): H 7.870 7.870 7.936 -0.066 RESID 126 (L): N 117.058 117.058 117.743 -0.685 RESID 126 (L): C 178.096 178.096 178.453 -0.357 RESID 126 (L): CA 55.085 55.085 57.050 -1.965 RESID 126 (L): CB 40.273 40.273 42.574 -2.301 RESID 126 (L): H 7.747 7.747 7.886 -0.139 RESID 127 (V): N 119.457 119.457 121.632 -2.175 RESID 127 (V): C 177.150 177.150 178.197 -1.047 RESID 127 (V): CA 67.156 67.156 66.147 1.009 RESID 127 (V): CB 29.753 29.753 30.427 -0.674 RESID 127 (V): H 7.306 7.306 7.560 -0.254 RESID 128 (S): N 110.647 110.647 115.048 -4.401 RESID 128 (S): C 177.222 177.222 176.648 0.574 RESID 128 (S): CA 60.752 60.752 61.689 -0.937 RESID 128 (S): CB 61.605 61.605 62.849 -1.244 RESID 128 (S): H 8.237 8.237 7.835 0.402 RESID 129 (R): N 123.100 123.100 122.522 0.578 RESID 129 (R): C 175.802 175.802 178.715 -2.913 RESID 129 (R): CA 58.227 58.227 59.401 -1.175 RESID 129 (R): CB 28.199 28.199 30.148 -1.949 RESID 129 (R): H 6.564 6.564 7.854 -1.290 RESID 130 (I): N 118.182 118.182 119.758 -1.576 RESID 130 (I): C 178.156 178.156 177.700 0.456 RESID 130 (I): CA 64.346 64.346 65.340 -0.994 RESID 130 (I): CB 36.682 36.682 37.824 -1.142 RESID 130 (I): H 7.955 7.955 7.671 0.284 RESID 131 (A): N 119.029 119.029 122.290 -3.261 RESID 131 (A): C 179.593 179.593 179.082 0.511 RESID 131 (A): CA 54.598 54.598 55.040 -0.442 RESID 131 (A): CB 17.388 17.388 18.172 -0.784 RESID 131 (A): H 7.582 7.582 8.461 -0.879 RESID 132 (A): N 120.336 120.336 121.876 -1.540 RESID 132 (A): C 181.095 181.095 178.875 2.220 RESID 132 (A): CA 54.598 54.598 54.796 -0.198 RESID 132 (A): CB 16.701 16.701 18.815 -2.114 RESID 132 (A): H 7.224 7.224 8.190 -0.966 RESID 133 (W): N 121.194 121.194 121.255 -0.061 RESID 133 (W): C 179.698 179.698 177.753 1.945 RESID 133 (W): CA 57.302 57.302 60.002 -2.700 RESID 133 (W): CB 27.655 27.655 29.918 -2.263 RESID 133 (W): H 8.925 8.925 8.489 0.436 RESID 134 (M): N 116.987 116.987 119.147 -2.160 RESID 134 (M): C 178.277 178.277 177.736 0.541 RESID 134 (M): CA 59.578 59.578 58.499 1.079 RESID 134 (M): CB 33.559 33.559 32.104 1.455 RESID 134 (M): H 8.863 8.863 8.299 0.564 RESID 135 (A): N 120.523 120.523 120.801 -0.278 RESID 135 (A): C 179.298 179.298 179.283 0.015 RESID 135 (A): CA 55.433 55.433 54.941 0.492 RESID 135 (A): CB 16.637 16.637 18.287 -1.649 RESID 135 (A): H 8.152 8.152 8.234 -0.082 RESID 136 (T): N 116.715 116.715 117.883 -1.168 RESID 136 (T): C 175.106 175.106 176.143 -1.037 RESID 136 (T): CA 66.729 66.729 67.091 -0.362 RESID 136 (T): CB 68.441 68.441 69.030 -0.589 RESID 136 (T): H 8.532 8.532 7.975 0.557 RESID 137 (Y): N 123.204 123.204 122.328 0.876 RESID 137 (Y): C 179.592 179.592 177.288 2.304 RESID 137 (Y): CA 63.065 63.065 60.943 2.122 RESID 137 (Y): CB 37.988 37.988 37.678 0.309 RESID 137 (Y): H 8.809 8.809 7.486 1.323 RESID 138 (L): N 119.247 119.247 120.464 -1.217 RESID 138 (L): C 178.385 178.385 178.241 0.144 RESID 138 (L): CA 58.938 58.938 58.372 0.566 RESID 138 (L): CB 41.708 41.708 41.996 -0.288 RESID 138 (L): H 8.742 8.742 8.155 0.587 RESID 139 (N): N 117.122 117.122 116.190 0.932 RESID 139 (N): C 176.417 176.417 176.979 -0.562 RESID 139 (N): CA 56.448 56.448 55.341 1.107 RESID 139 (N): CB 38.652 38.652 37.642 1.010 RESID 139 (N): H 8.307 8.307 8.004 0.303 RESID 140 (D): N 115.394 115.394 120.765 -5.371 RESID 140 (D): C 177.919 177.919 176.523 1.396 RESID 140 (D): CA 55.953 55.953 56.468 -0.515 RESID 140 (D): CB 39.386 39.386 40.676 -1.290 RESID 140 (D): H 8.439 8.439 7.979 0.460 RESID 141 (H): N 111.695 111.695 113.486 -1.791 RESID 141 (H): C 175.949 175.949 176.125 -0.176 RESID 141 (H): CA 56.057 56.057 56.704 -0.647 RESID 141 (H): CB 29.908 29.908 31.903 -1.995 RESID 141 (H): H 8.043 8.043 7.125 0.918 RESID 142 (L): N 117.054 117.054 121.736 -4.682 RESID 142 (L): C 176.530 176.530 178.373 -1.843 RESID 142 (L): CA 55.309 55.309 57.432 -2.123 RESID 142 (L): CB 42.338 42.338 41.043 1.295 RESID 142 (L): H 7.198 7.198 7.959 -0.761 RESID 143 (E): N 121.335 121.335 119.480 1.855 RESID 143 (E): C 173.964 173.964 175.540 -1.576 RESID 143 (E): CA 60.254 60.254 60.522 -0.267 RESID 143 (E): CB 26.257 26.257 27.698 -1.441 RESID 143 (E): H 8.565 8.565 7.736 0.829 RESID 145 (W): N 117.973 117.973 120.100 -2.127 RESID 145 (W): C 179.526 179.526 177.853 1.673 RESID 145 (W): CA 61.606 61.606 60.386 1.220 RESID 145 (W): CB 27.888 27.888 29.505 -1.617 RESID 145 (W): H 7.078 7.078 8.356 -1.278 RESID 146 (I): N 122.101 122.101 110.600 11.501 RESID 146 (I): C 179.110 179.110 177.389 1.721 RESID 146 (I): CA 65.334 65.334 61.587 3.747 RESID 146 (I): CB 36.822 36.822 37.962 -1.141 RESID 146 (I): H 8.389 8.389 7.489 0.900 RESID 147 (Q): N 116.344 116.344 120.939 -4.595 RESID 147 (Q): C 179.526 179.526 177.400 2.126 RESID 147 (Q): CA 58.013 58.013 58.555 -0.542 RESID 147 (Q): CB 26.723 26.723 27.841 -1.118 RESID 147 (Q): H 8.376 8.376 7.966 0.410 RESID 148 (E): N 118.913 118.913 119.358 -0.445 RESID 148 (E): C 176.880 176.880 177.632 -0.752 RESID 148 (E): CA 57.373 57.373 60.095 -2.722 RESID 148 (E): CB 28.432 28.432 29.388 -0.956 RESID 148 (E): H 7.504 7.504 7.607 -0.103 RESID 149 (N): N 116.616 116.616 113.554 3.062 RESID 149 (N): C 173.964 173.964 176.406 -2.442 RESID 149 (N): CA 53.246 53.246 53.350 -0.104 RESID 149 (N): CB 37.133 37.133 40.315 -3.182 RESID 149 (N): H 7.070 7.070 7.917 -0.847 RESID 150 (G): N 104.750 104.750 105.762 -1.012 RESID 150 (G): C 176.022 176.022 174.519 1.503 RESID 150 (G): CA 45.242 45.242 45.237 0.005 RESID 150 (G): H 7.313 7.313 7.961 -0.648 RESID 151 (G): N 108.385 108.385 109.320 -0.935 RESID 151 (G): C 173.449 173.449 175.084 -1.635 RESID 151 (G): CA 44.032 44.032 45.304 -1.272 RESID 151 (G): H 8.452 8.452 7.407 1.045 RESID 152 (W): N 118.092 118.092 122.202 -4.110 RESID 152 (W): C 178.571 178.571 177.982 0.589 RESID 152 (W): CA 60.077 60.077 59.817 0.260 RESID 152 (W): CB 28.588 28.588 29.124 -0.536 RESID 152 (W): H 8.644 8.644 8.683 -0.039 RESID 153 (D): N 117.758 117.758 118.304 -0.546 RESID 153 (D): C 179.796 179.796 178.489 1.307 RESID 153 (D): CA 57.302 57.302 57.511 -0.209 RESID 153 (D): CB 39.231 39.231 40.830 -1.599 RESID 153 (D): H 8.827 8.827 8.318 0.509 RESID 154 (T): N 116.817 116.817 117.381 -0.564 RESID 154 (T): C 175.352 175.352 176.509 -1.157 RESID 154 (T): CA 65.910 65.910 66.683 -0.773 RESID 154 (T): CB 67.712 67.712 68.718 -1.006 RESID 154 (T): H 7.494 7.494 7.576 -0.082 RESID 155 (F): N 122.196 122.196 121.047 1.149 RESID 155 (F): C 176.831 176.831 177.434 -0.603 RESID 155 (F): CA 61.286 61.286 61.188 0.098 RESID 155 (F): CB 36.667 36.667 38.322 -1.655 RESID 155 (F): H 6.477 6.477 8.742 -2.265 RESID 156 (V): N 117.387 117.387 119.363 -1.976 RESID 156 (V): C 178.497 178.497 177.792 0.705 RESID 156 (V): CA 66.231 66.231 66.513 -0.282 RESID 156 (V): CB 30.685 30.685 31.221 -0.536 RESID 156 (V): H 7.788 7.788 8.091 -0.303 RESID 157 (E): N 119.876 119.876 119.110 0.766 RESID 157 (E): C 178.399 178.399 178.369 0.030 RESID 157 (E): CA 58.760 58.760 58.950 -0.190 RESID 157 (E): CB 28.277 28.277 29.872 -1.595 RESID 157 (E): H 7.409 7.409 8.304 -0.895 RESID 158 (L): N 117.194 117.194 118.783 -1.589 RESID 158 (L): C 178.595 178.595 177.782 0.813 RESID 158 (L): CA 56.377 56.377 56.689 -0.312 RESID 158 (L): CB 42.571 42.571 43.007 -0.436 RESID 158 (L): H 7.584 7.584 7.638 -0.054 RESID 159 (Y): N 115.549 115.549 114.501 1.048 RESID 159 (Y): C 177.032 177.032 174.980 2.052 RESID 159 (Y): CA 59.116 59.116 57.523 1.593 RESID 159 (Y): CB 37.599 37.599 38.400 -0.801 RESID 159 (Y): H 8.099 8.099 8.516 -0.417 RESID 160 (G): N 108.334 108.334 107.815 0.519 RESID 160 (G): C 173.973 173.973 174.282 -0.309 RESID 160 (G): CA 45.064 45.064 44.766 0.298 RESID 160 (G): H 8.020 8.020 7.935 0.085 RESID 161 (N): N 118.189 118.189 118.434 -0.245 RESID 161 (N): C 175.513 175.513 173.329 2.184 RESID 161 (N): CA 53.104 53.104 54.886 -1.782 RESID 161 (N): CB 38.203 38.203 38.907 -0.704 RESID 161 (N): H 8.327 8.327 8.223 0.104 RESID 162 (N): N 119.022 119.022 117.002 2.020 RESID 162 (N): C 175.690 175.690 173.849 1.841 RESID 162 (N): CA 53.424 53.424 53.263 0.161 RESID 162 (N): CB 38.203 38.203 39.576 -1.373 RESID 162 (N): H 8.363 8.363 8.093 0.270 RESID 163 (A): N 123.275 123.275 124.857 -1.582 RESID 163 (A): C 178.598 178.598 178.414 0.184 RESID 163 (A): CA 53.238 53.238 53.358 -0.119 RESID 163 (A): CB 17.611 17.611 19.072 -1.461 RESID 163 (A): H 8.103 8.103 8.345 -0.242 RESID 164 (A): N 121.521 121.521 122.004 -0.483 RESID 164 (A): C 178.642 178.642 179.773 -1.131 RESID 164 (A): CA 52.584 52.584 53.722 -1.138 RESID 164 (A): CB 17.819 17.819 18.497 -0.678 RESID 164 (A): H 8.053 8.053 8.163 -0.110 RESID 165 (A): N 122.101 122.101 121.898 0.203 RESID 165 (A): C 179.124 179.124 178.628 0.496 RESID 165 (A): CA 53.139 53.139 53.927 -0.788 RESID 165 (A): CB 17.978 17.978 18.257 -0.279 RESID 165 (A): H 7.949 7.949 8.186 -0.237 RESID 166 (E): N 118.381 118.381 118.421 -0.040 RESID 166 (E): C 177.664 177.664 177.747 -0.083 RESID 166 (E): CA 57.088 57.088 58.378 -1.290 RESID 166 (E): CB 28.354 28.354 29.444 -1.089 RESID 166 (E): H 8.202 8.202 8.576 -0.374 RESID 167 (S): N 115.193 115.193 115.001 0.192 RESID 167 (S): C 175.312 175.312 174.834 0.478 RESID 167 (S): CA 58.831 58.831 61.309 -2.478 RESID 167 (S): CB 62.537 62.537 63.378 -0.841 RESID 167 (S): H 8.029 8.029 7.651 0.378 RESID 168 (R): N 121.696 121.696 118.822 2.874 RESID 168 (R): C 176.880 176.880 175.176 1.704 RESID 168 (R): CA 56.163 56.163 56.607 -0.444 RESID 168 (R): CB 29.209 29.209 29.496 -0.287 RESID 168 (R): H 7.967 7.967 8.458 -0.491 RESID 169 (K): N 120.917 120.917 115.735 5.182 RESID 169 (K): C 177.640 177.640 175.574 2.066 RESID 169 (K): CA 56.697 56.697 57.376 -0.679 RESID 169 (K): CB 31.462 31.462 32.627 -1.165 RESID 169 (K): H 8.011 8.011 8.115 -0.104 RESID 170 (G): N 109.155 109.155 106.927 2.228 RESID 170 (G): C 174.479 174.479 172.877 1.602 RESID 170 (G): CA 45.064 45.064 44.765 0.299 RESID 170 (G): H 8.329 8.329 8.106 0.223 RESID 171 (Q): N 119.292 119.292 118.261 1.031 RESID 171 (Q): C 176.463 176.463 174.365 2.098 RESID 171 (Q): CA 55.666 55.666 55.080 0.586 RESID 171 (Q): CB 28.199 28.199 31.796 -3.597 RESID 171 (Q): H 8.035 8.035 8.704 -0.669 RESID 172 (E): N 121.703 121.703 119.051 2.652 RESID 172 (E): C 176.414 176.414 174.777 1.637 RESID 172 (E): CA 56.341 56.341 55.878 0.463 RESID 172 (E): CB 28.821 28.821 32.697 -3.876 RESID 172 (E): H 8.405 8.405 9.014 -0.609 RESID 173 (R): N 121.852 121.852 120.053 1.799 RESID 173 (R): C 176.365 176.365 174.189 2.176 RESID 173 (R): CA 56.199 56.199 55.301 0.898 RESID 173 (R): CB 29.131 29.131 31.694 -2.563 RESID 173 (R): H 8.335 8.335 8.623 -0.288 RESID 174 (L): N 122.640 122.640 119.533 3.107 RESID 174 (L): C 176.523 176.523 175.040 1.483 RESID 174 (L): CA 54.768 54.768 54.519 0.249 RESID 174 (L): CB 40.784 40.784 44.860 -4.076 RESID 174 (L): H 8.082 8.082 8.935 -0.853 RESID 175 (E): N 125.909 125.909 120.002 5.907 RESID 175 (E): C 181.029 181.029 174.660 6.369 RESID 175 (E): CA 57.398 57.398 56.095 1.303 RESID 175 (E): CB 30.050 30.050 31.909 -1.859 RESID 175 (E): H 7.785 7.785 8.917 -1.132 N HA C CA CB H RESID 5 (M): 2.589 ----- 0.071 0.054 -0.210 0.547 RESID 6 (S): -0.723 ----- -0.477 -1.999 -0.096 0.017 RESID 7 (Q): 1.930 ----- -0.854 -2.021 0.079 -0.397 RESID 8 (S): 0.804 ----- -0.013 -1.581 -0.597 0.616 RESID 9 (N): 1.601 ----- -0.156 -0.313 -1.123 0.632 RESID 10 (R): -1.398 ----- -0.961 -0.273 -2.174 -0.558 RESID 11 (E): -1.366 ----- 0.809 0.381 -1.163 -0.472 RESID 12 (L): -2.705 ----- 0.156 -0.825 -1.302 -0.359 RESID 13 (V): -1.408 ----- -0.397 0.979 -0.640 0.005 RESID 14 (V): -3.522 ----- 0.508 0.324 -0.525 0.367 RESID 15 (D): -0.317 ----- -1.014 1.161 1.929 -0.920 RESID 16 (F): -1.637 ----- 0.858 1.964 -0.102 0.211 RESID 17 (L): -2.328 ----- 1.423 -0.882 -1.211 0.500 RESID 18 (S): -1.560 ----- 1.115 0.663 -0.333 0.481 RESID 19 (Y): 0.709 ----- 1.048 -1.397 -1.689 -0.632 RESID 20 (K): -0.391 ----- 1.756 -2.248 -4.117 0.490 RESID 21 (L): -1.856 ----- 1.346 0.107 -1.924 0.630 RESID 22 (S): 3.282 ----- 3.866 0.603 ----- 0.813 RESID 23 (Q): 0.905 ----- 0.474 -0.019 -0.834 0.065 RESID 24 (K): 0.210 ----- 0.789 -2.209 -2.409 -0.181 RESID 25 (G): -1.436 ----- -0.096 -0.326 ----- 0.145 RESID 26 (Y): -1.343 ----- -0.752 -2.626 1.076 0.435 RESID 27 (S): -0.852 ----- -1.092 -3.239 0.920 -0.307 RESID 28 (W): -1.016 ----- -0.174 -0.008 0.559 -0.032 RESID 29 (S): -1.743 ----- -0.439 -0.526 -0.938 0.086 RESID 30 (Q): -0.716 ----- -0.823 -0.066 -1.810 -0.350 RESID 31 (F): 0.100 ----- 0.241 -3.312 1.121 -1.383 RESID 32 (S): 1.375 ----- 1.550 0.456 -1.854 -0.414 RESID 33 (D): 4.581 ----- 0.181 -1.260 -1.193 -0.245 RESID 34 (V): -1.247 ----- -1.619 -2.054 0.257 -0.117 RESID 35 (E): 2.922 ----- -0.537 -3.050 -0.280 -0.449 RESID 36 (E): 5.655 ----- 0.197 0.878 -0.104 0.250 RESID 37 (N): 0.555 ----- 1.471 -2.404 -0.466 0.685 RESID 38 (R): 3.347 ----- 1.004 -0.241 -2.500 -0.280 RESID 39 (T): -0.994 ----- -0.943 -1.244 0.222 -0.413 RESID 40 (E): 0.317 ----- 0.228 -0.174 -0.689 -0.434 RESID 41 (A): 2.367 ----- -1.315 -1.067 -1.529 0.454 RESID 43 (E): 1.208 ----- 0.410 -0.094 -1.375 -0.166 RESID 44 (G): -0.368 ----- 0.731 -0.254 ----- 0.050 RESID 45 (T): -2.569 ----- 0.867 -0.001 0.116 -0.214 RESID 46 (E): 1.182 ----- 1.518 1.173 -1.361 0.271 RESID 47 (S): 2.262 ----- 0.332 0.798 -1.086 0.497 RESID 48 (E): -0.330 ----- 0.442 0.073 -0.605 -0.791 RESID 49 (A): -2.135 ----- 1.365 -0.399 -0.872 -0.214 RESID 50 (V): -0.395 ----- -0.672 -0.204 -0.926 -0.674 RESID 51 (K): -3.099 ----- 0.535 -0.714 -0.992 -0.353 RESID 52 (Q): -2.366 ----- -0.379 -0.561 -2.175 0.047 RESID 53 (A): -2.647 ----- 0.673 -0.590 -1.130 -0.347 RESID 54 (L): 1.181 ----- 1.258 1.323 -0.353 0.711 RESID 55 (R): -1.097 ----- 0.362 0.209 -1.322 0.206 RESID 56 (E): -2.270 ----- 1.787 -0.616 -0.549 -0.271 RESID 57 (A): 1.663 ----- 2.436 -0.083 -0.093 1.312 RESID 58 (G): 1.690 ----- -0.590 -0.214 ----- 0.677 RESID 59 (D): -0.354 ----- 0.422 -0.813 -2.069 -0.347 RESID 60 (E): -0.167 ----- -0.423 -0.264 -1.738 0.215 RESID 61 (F): 0.791 ----- -0.053 0.159 -1.104 0.510 RESID 62 (E): -3.477 ----- -0.388 -0.653 -1.702 -0.403 RESID 63 (L): -2.082 ----- -0.259 -0.878 -0.773 -0.676 RESID 64 (R): -0.036 ----- 0.553 0.342 -0.820 0.293 RESID 65 (Y): 0.744 ----- 0.716 -2.887 -0.413 0.460 RESID 66 (R): -2.661 ----- 0.876 1.559 -2.020 0.200 RESID 67 (R): -8.148 ----- 0.047 -1.665 -1.113 -0.453 RESID 68 (A): 0.630 ----- 0.897 -0.557 -0.900 -0.420 RESID 69 (F): -2.529 ----- 0.539 -0.432 -1.312 -0.172 RESID 70 (S): -0.633 ----- 1.123 -0.676 -0.880 0.554 RESID 71 (D): 0.492 ----- 0.003 -0.582 -1.536 0.732 RESID 72 (L): 0.417 ----- -0.018 -0.786 -1.085 0.378 RESID 73 (T): -2.311 ----- 1.426 0.241 -0.354 0.120 RESID 74 (S): 0.797 ----- -0.672 0.206 -0.949 -0.314 RESID 75 (Q): -0.891 ----- -0.636 0.499 -1.261 0.063 RESID 76 (L): 1.186 ----- -1.233 -0.975 1.399 -0.274 RESID 77 (H): 0.698 ----- 0.155 -1.571 -0.520 -0.369 RESID 78 (I): 0.694 ----- -1.321 -1.088 -1.155 0.608 RESID 79 (T): 1.904 ----- 2.181 -0.038 1.048 0.105 RESID 84 (Y): 0.751 ----- -0.223 -0.789 -1.603 0.319 RESID 85 (Q): -4.431 ----- 0.345 0.042 -1.155 -0.210 RESID 86 (S): -0.439 ----- 2.254 0.321 0.297 -0.892 RESID 88 (E): 0.396 ----- -1.553 -1.177 -0.230 0.611 RESID 89 (Q): -4.780 ----- 0.097 -0.603 -1.308 -0.166 RESID 90 (V): -1.419 ----- 0.318 -0.403 -0.055 -1.206 RESID 91 (V): -0.596 ----- 0.170 -0.569 -0.393 -0.515 RESID 92 (N): -1.019 ----- 2.038 -1.880 -2.622 0.122 RESID 93 (E): -1.136 ----- -0.116 -0.494 -2.111 -0.522 RESID 94 (L): -0.185 ----- -0.433 -0.429 -1.537 -0.387 RESID 95 (F): -6.158 ----- -0.270 -1.516 -0.667 -1.541 RESID 96 (R): 5.100 ----- 0.512 0.987 -1.975 -0.384 RESID 97 (D): 1.940 ----- 1.387 -0.374 -3.347 0.838 RESID 98 (G): 1.054 ----- -0.608 -2.157 ----- -0.027 RESID 99 (V): -0.493 ----- -0.108 -0.925 -1.984 -0.513 RESID 100 (N): 1.031 ----- -1.687 -2.462 0.703 -1.579 RESID 101 (W): -2.414 ----- 2.638 1.298 1.624 -0.165 RESID 102 (G): -0.580 ----- 2.876 2.474 ----- 1.183 RESID 103 (R): -0.503 ----- -0.326 -1.276 -0.283 -0.127 RESID 104 (I): 2.379 ----- 0.170 3.926 -1.271 -0.147 RESID 105 (V): 0.147 ----- 0.491 0.361 -0.380 0.789 RESID 106 (A): 0.532 ----- -0.640 0.585 -0.649 -0.071 RESID 107 (F): -0.998 ----- -0.649 -0.284 -1.806 0.313 RESID 108 (F): 0.112 ----- 0.591 0.641 -3.702 -0.418 RESID 109 (S): -1.206 ----- 1.462 1.700 ----- 0.937 RESID 110 (F): 0.193 ----- -0.539 -0.806 -1.532 0.556 RESID 111 (G): -0.666 ----- 0.908 0.783 ----- -0.980 RESID 112 (G): -1.776 ----- -0.620 1.276 ----- 0.853 RESID 113 (A): -0.542 ----- 2.082 -0.192 -1.047 0.452 RESID 114 (L): -0.323 ----- 1.846 -1.010 -0.612 0.382 RESID 115 (C): 2.237 ----- -0.510 -0.554 -1.184 0.268 RESID 116 (V): -1.286 ----- -0.746 0.419 -0.120 0.362 RESID 117 (E): -0.606 ----- -0.851 -0.963 -1.067 0.093 RESID 118 (S): -2.476 ----- -1.019 1.070 -1.893 0.220 RESID 119 (V): -1.406 ----- 1.431 -0.107 -1.159 -0.400 RESID 120 (D): 3.010 ----- 0.623 0.910 -0.451 0.383 RESID 121 (K): -2.555 ----- -0.430 -0.559 -1.403 0.238 RESID 122 (E): 0.583 ----- -0.239 -0.716 -1.653 -0.012 RESID 124 (Q): -1.780 ----- 0.668 0.542 -0.971 0.113 RESID 125 (V): -2.852 ----- -1.090 -1.730 -1.052 -0.066 RESID 126 (L): -0.685 ----- -0.357 -1.965 -2.301 -0.139 RESID 127 (V): -2.175 ----- -1.047 1.009 -0.674 -0.254 RESID 128 (S): -4.401 ----- 0.574 -0.937 -1.244 0.402 RESID 129 (R): 0.578 ----- -2.913 -1.175 -1.949 -1.290 RESID 130 (I): -1.576 ----- 0.456 -0.994 -1.142 0.284 RESID 131 (A): -3.261 ----- 0.511 -0.442 -0.784 -0.879 RESID 132 (A): -1.540 ----- 2.220 -0.198 -2.114 -0.966 RESID 133 (W): -0.061 ----- 1.945 -2.700 -2.263 0.436 RESID 134 (M): -2.160 ----- 0.541 1.079 1.455 0.564 RESID 135 (A): -0.278 ----- 0.015 0.492 -1.649 -0.082 RESID 136 (T): -1.168 ----- -1.037 -0.362 -0.589 0.557 RESID 137 (Y): 0.876 ----- 2.304 2.122 0.309 1.323 RESID 138 (L): -1.217 ----- 0.144 0.566 -0.288 0.587 RESID 139 (N): 0.932 ----- -0.562 1.107 1.010 0.303 RESID 140 (D): -5.371 ----- 1.396 -0.515 -1.290 0.460 RESID 141 (H): -1.791 ----- -0.176 -0.647 -1.995 0.918 RESID 142 (L): -4.682 ----- -1.843 -2.123 1.295 -0.761 RESID 143 (E): 1.855 ----- -1.576 -0.267 -1.441 0.829 RESID 145 (W): -2.127 ----- 1.673 1.220 -1.617 -1.278 RESID 146 (I): 11.501 ----- 1.721 3.747 -1.141 0.900 RESID 147 (Q): -4.595 ----- 2.126 -0.542 -1.118 0.410 RESID 148 (E): -0.445 ----- -0.752 -2.722 -0.956 -0.103 RESID 149 (N): 3.062 ----- -2.442 -0.104 -3.182 -0.847 RESID 150 (G): -1.012 ----- 1.503 0.005 ----- -0.648 RESID 151 (G): -0.935 ----- -1.635 -1.272 ----- 1.045 RESID 152 (W): -4.110 ----- 0.589 0.260 -0.536 -0.039 RESID 153 (D): -0.546 ----- 1.307 -0.209 -1.599 0.509 RESID 154 (T): -0.564 ----- -1.157 -0.773 -1.006 -0.082 RESID 155 (F): 1.149 ----- -0.603 0.098 -1.655 -2.265 RESID 156 (V): -1.976 ----- 0.705 -0.282 -0.536 -0.303 RESID 157 (E): 0.766 ----- 0.030 -0.190 -1.595 -0.895 RESID 158 (L): -1.589 ----- 0.813 -0.312 -0.436 -0.054 RESID 159 (Y): 1.048 ----- 2.052 1.593 -0.801 -0.417 RESID 160 (G): 0.519 ----- -0.309 0.298 ----- 0.085 RESID 161 (N): -0.245 ----- 2.184 -1.782 -0.704 0.104 RESID 162 (N): 2.020 ----- 1.841 0.161 -1.373 0.270 RESID 163 (A): -1.582 ----- 0.184 -0.119 -1.461 -0.242 RESID 164 (A): -0.483 ----- -1.131 -1.138 -0.678 -0.110 RESID 165 (A): 0.203 ----- 0.496 -0.788 -0.279 -0.237 RESID 166 (E): -0.040 ----- -0.083 -1.290 -1.089 -0.374 RESID 167 (S): 0.192 ----- 0.478 -2.478 -0.841 0.378 RESID 168 (R): 2.874 ----- 1.704 -0.444 -0.287 -0.491 RESID 169 (K): 5.182 ----- 2.066 -0.679 -1.165 -0.104 RESID 170 (G): 2.228 ----- 1.602 0.299 ----- 0.223 RESID 171 (Q): 1.031 ----- 2.098 0.586 -3.597 -0.669 RESID 172 (E): 2.652 ----- 1.637 0.463 -3.876 -0.609 RESID 173 (R): 1.799 ----- 2.176 0.898 -2.563 -0.288 RESID 174 (L): 3.107 ----- 1.483 0.249 -4.076 -0.853 RESID 175 (E): 5.907 ----- 6.369 1.303 -1.859 -1.132 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 164 Average Difference: 0.251 +/- 2.354 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: 164 Average Difference: -0.382 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 164 Average Difference: 0.326 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 151 Average Difference: 1.009 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 164 Average Difference: 0.037 +/- 0.590 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 123.365 1.421 RESID 4 (A): C 178.272 178.272 179.642 -1.370 RESID 4 (A): CA 52.566 52.566 55.245 -2.679 RESID 4 (A): CB 18.234 18.234 18.349 -0.115 RESID 4 (A): H 8.414 8.414 8.476 -0.062 RESID 5 (M): N 119.681 119.681 114.376 5.305 RESID 5 (M): C 176.929 176.929 177.468 -0.539 RESID 5 (M): CA 55.594 55.594 57.998 -2.404 RESID 5 (M): CB 31.540 31.540 31.804 -0.264 RESID 5 (M): H 8.336 8.336 8.221 0.115 RESID 6 (S): N 116.162 116.162 116.598 -0.436 RESID 6 (S): C 175.924 175.924 176.326 -0.402 RESID 6 (S): CA 59.009 59.009 61.787 -2.778 RESID 6 (S): CB 62.537 62.537 62.299 0.238 RESID 6 (S): H 8.272 8.272 8.427 -0.155 RESID 7 (Q): N 122.263 122.263 121.548 0.715 RESID 7 (Q): C 177.027 177.027 178.040 -1.013 RESID 7 (Q): CA 56.270 56.270 58.694 -2.424 RESID 7 (Q): CB 27.739 27.739 28.421 -0.682 RESID 7 (Q): H 8.314 8.314 7.621 0.693 RESID 8 (S): N 116.625 116.625 115.162 1.463 RESID 8 (S): C 176.457 176.457 176.046 0.411 RESID 8 (S): CA 59.650 59.650 61.835 -2.185 RESID 8 (S): CB 62.226 62.226 62.872 -0.646 RESID 8 (S): H 8.333 8.333 8.182 0.151 RESID 9 (N): N 121.307 121.307 119.571 1.736 RESID 9 (N): C 177.419 177.419 177.246 0.173 RESID 9 (N): CA 55.487 55.487 55.828 -0.341 RESID 9 (N): CB 37.133 37.133 38.243 -1.110 RESID 9 (N): H 8.611 8.611 7.591 1.020 RESID 10 (R): N 119.830 119.830 121.433 -1.603 RESID 10 (R): C 177.615 177.615 178.340 -0.725 RESID 10 (R): CA 59.258 59.258 59.791 -0.533 RESID 10 (R): CB 28.199 28.199 30.268 -2.069 RESID 10 (R): H 7.996 7.996 8.092 -0.096 RESID 11 (E): N 117.270 117.270 119.806 -2.536 RESID 11 (E): C 179.649 179.649 178.603 1.046 RESID 11 (E): CA 59.009 59.009 59.189 -0.180 RESID 11 (E): CB 28.121 28.121 29.371 -1.250 RESID 11 (E): H 7.885 7.885 8.237 -0.352 RESID 12 (L): N 119.900 119.900 120.736 -0.836 RESID 12 (L): C 178.473 178.473 178.919 -0.446 RESID 12 (L): CA 57.693 57.693 58.442 -0.749 RESID 12 (L): CB 40.629 40.629 42.154 -1.526 RESID 12 (L): H 7.691 7.691 8.044 -0.353 RESID 13 (V): N 117.320 117.320 118.882 -1.562 RESID 13 (V): C 177.272 177.272 177.769 -0.497 RESID 13 (V): CA 67.156 67.156 66.367 0.789 RESID 13 (V): CB 31.229 31.229 31.837 -0.608 RESID 13 (V): H 7.629 7.629 7.748 -0.119 RESID 14 (V): N 116.659 116.659 120.170 -3.511 RESID 14 (V): C 178.718 178.718 177.197 1.521 RESID 14 (V): CA 66.516 66.516 65.810 0.706 RESID 14 (V): CB 30.374 30.374 31.740 -1.366 RESID 14 (V): H 8.210 8.210 7.768 0.442 RESID 15 (D): N 120.374 120.374 121.217 -0.843 RESID 15 (D): C 177.557 177.557 178.449 -0.892 RESID 15 (D): CA 58.476 58.476 57.491 0.985 RESID 15 (D): CB 42.553 42.553 40.548 2.005 RESID 15 (D): H 7.967 7.967 8.808 -0.841 RESID 16 (F): N 119.864 119.864 122.307 -2.443 RESID 16 (F): C 178.252 178.252 176.930 1.322 RESID 16 (F): CA 62.780 62.780 60.712 2.068 RESID 16 (F): CB 39.060 39.060 38.919 0.141 RESID 16 (F): H 8.228 8.228 8.054 0.174 RESID 17 (L): N 116.312 116.312 118.127 -1.815 RESID 17 (L): C 179.649 179.649 178.899 0.750 RESID 17 (L): CA 57.764 57.764 57.809 -0.046 RESID 17 (L): CB 40.085 40.085 41.483 -1.398 RESID 17 (L): H 8.766 8.766 7.825 0.941 RESID 18 (S): N 113.715 113.715 116.084 -2.369 RESID 18 (S): C 177.362 177.362 176.582 0.780 RESID 18 (S): CA 61.948 61.948 62.231 -0.283 RESID 18 (S): CB 63.003 63.003 63.194 -0.191 RESID 18 (S): H 8.384 8.384 7.767 0.617 RESID 19 (Y): N 124.570 124.570 123.247 1.323 RESID 19 (Y): C 178.415 178.415 178.237 0.178 RESID 19 (Y): CA 59.764 59.764 62.044 -2.280 RESID 19 (Y): CB 37.016 37.016 38.658 -1.642 RESID 19 (Y): H 8.155 8.155 8.920 -0.765 RESID 20 (K): N 119.739 119.739 119.369 0.370 RESID 20 (K): C 180.456 180.456 178.974 1.482 RESID 20 (K): CA 56.488 56.488 58.558 -2.070 RESID 20 (K): CB 28.159 28.159 32.097 -3.938 RESID 20 (K): H 8.224 8.224 7.975 0.249 RESID 21 (L): N 118.092 118.092 120.985 -2.893 RESID 21 (L): C 179.989 179.989 178.976 1.013 RESID 21 (L): CA 58.126 58.126 58.536 -0.410 RESID 21 (L): CB 39.608 39.608 41.943 -2.334 RESID 21 (L): H 8.586 8.586 8.053 0.533 RESID 22 (S): N 117.304 117.304 113.972 3.332 RESID 22 (S): C 180.152 180.152 177.051 3.101 RESID 22 (S): CA 61.287 61.287 60.844 0.443 RESID 22 (S): H 8.266 8.266 7.826 0.440 RESID 23 (Q): N 122.497 122.497 121.427 1.070 RESID 23 (Q): C 177.297 177.297 177.428 -0.131 RESID 23 (Q): CA 57.942 57.942 57.752 0.190 RESID 23 (Q): CB 27.811 27.811 28.329 -0.518 RESID 23 (Q): H 7.571 7.571 8.184 -0.613 RESID 24 (K): N 116.038 116.038 117.209 -1.171 RESID 24 (K): C 175.704 175.704 176.729 -1.025 RESID 24 (K): CA 53.495 53.495 56.546 -3.051 RESID 24 (K): CB 31.229 31.229 33.603 -2.374 RESID 24 (K): H 7.134 7.134 7.558 -0.424 RESID 25 (G): N 105.283 105.283 106.057 -0.774 RESID 25 (G): C 174.013 174.013 173.450 0.563 RESID 25 (G): CA 44.779 44.779 44.668 0.111 RESID 25 (G): H 7.483 7.483 7.576 -0.093 RESID 26 (Y): N 119.547 119.547 120.718 -1.171 RESID 26 (Y): C 175.122 175.122 174.391 0.731 RESID 26 (Y): CA 55.132 55.132 56.034 -0.902 RESID 26 (Y): CB 40.080 40.080 38.712 1.368 RESID 26 (Y): H 7.788 7.788 7.642 0.146 RESID 27 (S): N 115.088 115.088 120.309 -5.221 RESID 27 (S): C 174.452 174.452 174.803 -0.351 RESID 27 (S): CA 56.306 56.306 56.354 -0.048 RESID 27 (S): CB 63.921 63.921 64.581 -0.660 RESID 27 (S): H 8.473 8.473 8.870 -0.397 RESID 28 (W): N 127.014 127.014 127.216 -0.202 RESID 28 (W): C 177.002 177.002 177.520 -0.518 RESID 28 (W): CA 59.472 59.472 59.840 -0.368 RESID 28 (W): CB 29.830 29.830 29.143 0.687 RESID 28 (W): H 8.897 8.897 8.873 0.024 RESID 29 (S): N 112.044 112.044 111.253 0.791 RESID 29 (S): C 175.106 175.106 174.707 0.399 RESID 29 (S): CA 59.472 59.472 58.632 0.840 RESID 29 (S): CB 62.226 62.226 62.874 -0.648 RESID 29 (S): H 8.129 8.129 8.345 -0.216 RESID 30 (Q): N 119.160 119.160 121.022 -1.862 RESID 30 (Q): C 176.218 176.218 176.619 -0.401 RESID 30 (Q): CA 56.412 56.412 57.105 -0.693 RESID 30 (Q): CB 27.578 27.578 30.225 -2.647 RESID 30 (Q): H 7.370 7.370 8.008 -0.638 RESID 31 (F): N 116.277 116.277 120.027 -3.750 RESID 31 (F): C 175.217 175.217 176.245 -1.028 RESID 31 (F): CA 56.234 56.234 60.314 -4.080 RESID 31 (F): CB 39.066 39.066 40.832 -1.766 RESID 31 (F): H 7.248 7.248 8.337 -1.089 RESID 32 (S): N 113.683 113.683 116.559 -2.876 RESID 32 (S): C 173.793 173.793 174.163 -0.370 RESID 32 (S): CA 57.124 57.124 59.647 -2.523 RESID 32 (S): CB 63.081 63.081 63.214 -0.133 RESID 32 (S): H 7.242 7.242 8.052 -0.810 RESID 33 (D): N 122.195 122.195 125.862 -3.667 RESID 33 (D): C 176.394 176.394 178.269 -1.875 RESID 33 (D): CA 53.748 53.748 56.440 -2.692 RESID 33 (D): CB 40.398 40.398 41.085 -0.687 RESID 33 (D): H 8.257 8.257 8.674 -0.417 RESID 34 (V): N 118.913 118.913 117.349 1.564 RESID 34 (V): C 176.328 176.328 175.060 1.268 RESID 34 (V): CA 61.891 61.891 62.977 -1.086 RESID 34 (V): CB 32.015 32.015 32.089 -0.074 RESID 34 (V): H 7.852 7.852 7.584 0.268 RESID 35 (E): N 124.205 124.205 116.132 8.073 RESID 35 (E): C 176.586 176.586 174.863 1.723 RESID 35 (E): CA 56.057 56.057 57.633 -1.576 RESID 35 (E): CB 28.898 28.898 29.506 -0.608 RESID 35 (E): H 8.401 8.401 7.881 0.520 RESID 36 (E): N 121.670 121.670 119.743 1.927 RESID 36 (E): C 176.218 176.218 175.594 0.624 RESID 36 (E): CA 55.988 55.988 56.574 -0.586 RESID 36 (E): CB 29.442 29.442 30.476 -1.034 RESID 36 (E): H 8.239 8.239 8.678 -0.439 RESID 37 (N): N 119.252 119.252 115.217 4.035 RESID 37 (N): C 175.003 175.003 175.878 -0.875 RESID 37 (N): CA 52.655 52.655 52.825 -0.170 RESID 37 (N): CB 38.212 38.212 38.997 -0.785 RESID 37 (N): H 8.412 8.412 8.182 0.230 RESID 38 (R): N 121.622 121.622 120.208 1.414 RESID 38 (R): C 176.610 176.610 175.799 0.811 RESID 38 (R): CA 55.364 55.364 57.616 -2.252 RESID 38 (R): CB 29.419 29.419 30.545 -1.126 RESID 38 (R): H 8.227 8.227 8.650 -0.423 RESID 39 (T): N 115.681 115.681 112.497 3.184 RESID 39 (T): C 174.500 174.500 173.873 0.627 RESID 39 (T): CA 61.606 61.606 63.224 -1.618 RESID 39 (T): CB 69.163 69.163 68.234 0.929 RESID 39 (T): H 8.173 8.173 8.105 0.068 RESID 40 (E): N 122.708 122.708 120.357 2.351 RESID 40 (E): C 175.728 175.728 176.207 -0.479 RESID 40 (E): CA 55.772 55.772 56.629 -0.857 RESID 40 (E): CB 29.054 29.054 30.730 -1.676 RESID 40 (E): H 8.298 8.298 7.913 0.385 RESID 41 (A): N 125.922 125.922 126.063 -0.141 RESID 41 (A): C 175.557 175.557 175.703 -0.146 RESID 41 (A): CA 49.973 49.973 51.919 -1.946 RESID 41 (A): CB 17.245 17.245 17.730 -0.485 RESID 41 (A): H 8.212 8.212 8.238 -0.026 RESID 43 (E): N 120.783 120.783 123.901 -3.118 RESID 43 (E): C 177.174 177.174 176.983 0.191 RESID 43 (E): CA 56.341 56.341 58.020 -1.679 RESID 43 (E): CB 29.287 29.287 29.889 -0.602 RESID 43 (E): H 8.519 8.519 8.700 -0.181 RESID 44 (G): N 110.022 110.022 107.091 2.931 RESID 44 (G): C 174.773 174.773 173.884 0.889 RESID 44 (G): CA 45.028 45.028 45.368 -0.340 RESID 44 (G): H 8.429 8.429 8.452 -0.023 RESID 45 (T): N 112.790 112.790 114.452 -1.662 RESID 45 (T): C 175.726 175.726 174.617 1.109 RESID 45 (T): CA 61.987 61.987 62.061 -0.074 RESID 45 (T): CB 69.304 69.304 69.427 -0.122 RESID 45 (T): H 8.125 8.125 7.856 0.269 RESID 46 (E): N 122.752 122.752 119.604 3.148 RESID 46 (E): C 177.419 177.419 177.652 -0.233 RESID 46 (E): CA 57.231 57.231 56.962 0.269 RESID 46 (E): CB 28.199 28.199 30.888 -2.689 RESID 46 (E): H 8.765 8.765 8.407 0.358 RESID 47 (S): N 114.895 114.895 116.066 -1.171 RESID 47 (S): C 175.826 175.826 175.789 0.037 RESID 47 (S): CA 58.582 58.582 60.279 -1.697 RESID 47 (S): CB 62.537 62.537 63.069 -0.532 RESID 47 (S): H 8.355 8.355 8.173 0.182 RESID 48 (E): N 122.429 122.429 120.928 1.501 RESID 48 (E): C 178.099 178.099 177.575 0.524 RESID 48 (E): CA 58.618 58.618 58.966 -0.348 RESID 48 (E): CB 28.475 28.475 28.650 -0.175 RESID 48 (E): H 8.139 8.139 8.628 -0.489 RESID 49 (A): N 120.374 120.374 121.300 -0.926 RESID 49 (A): C 180.843 180.843 178.979 1.864 RESID 49 (A): CA 54.483 54.483 54.487 -0.004 RESID 49 (A): CB 17.435 17.435 18.062 -0.627 RESID 49 (A): H 8.079 8.079 7.514 0.565 RESID 50 (V): N 118.599 118.599 118.027 0.572 RESID 50 (V): C 176.921 176.921 178.070 -1.149 RESID 50 (V): CA 65.560 65.560 66.166 -0.606 RESID 50 (V): CB 30.297 30.297 31.384 -1.087 RESID 50 (V): H 7.419 7.419 7.404 0.015 RESID 51 (K): N 117.469 117.469 120.483 -3.014 RESID 51 (K): C 179.061 179.061 179.175 -0.114 RESID 51 (K): CA 59.223 59.223 59.688 -0.465 RESID 51 (K): CB 30.996 30.996 31.742 -0.746 RESID 51 (K): H 7.359 7.359 7.651 -0.292 RESID 52 (Q): N 115.930 115.930 117.786 -1.856 RESID 52 (Q): C 177.713 177.713 178.005 -0.292 RESID 52 (Q): CA 58.476 58.476 58.983 -0.506 RESID 52 (Q): CB 26.568 26.568 28.488 -1.920 RESID 52 (Q): H 8.025 8.025 7.928 0.097 RESID 53 (A): N 119.782 119.782 122.879 -3.097 RESID 53 (A): C 180.008 180.008 178.824 1.184 RESID 53 (A): CA 54.385 54.385 54.913 -0.528 RESID 53 (A): CB 17.515 17.515 18.498 -0.983 RESID 53 (A): H 7.655 7.655 7.982 -0.327 RESID 54 (L): N 120.443 120.443 119.267 1.176 RESID 54 (L): C 179.330 179.330 178.152 1.178 RESID 54 (L): CA 58.013 58.013 57.200 0.813 RESID 54 (L): CB 40.862 40.862 41.736 -0.874 RESID 54 (L): H 8.419 8.419 8.315 0.104 RESID 55 (R): N 118.423 118.423 118.190 0.233 RESID 55 (R): C 178.767 178.767 178.386 0.381 RESID 55 (R): CA 60.397 60.397 59.260 1.137 RESID 55 (R): CB 28.743 28.743 29.516 -0.773 RESID 55 (R): H 8.062 8.062 7.529 0.533 RESID 56 (E): N 115.988 115.988 120.108 -4.120 RESID 56 (E): C 180.090 180.090 178.376 1.714 RESID 56 (E): CA 58.760 58.760 59.081 -0.321 RESID 56 (E): CB 28.354 28.354 29.585 -1.231 RESID 56 (E): H 7.772 7.772 7.848 -0.076 RESID 57 (A): N 122.837 122.837 120.827 2.010 RESID 57 (A): C 181.861 181.861 179.394 2.467 RESID 57 (A): CA 54.634 54.634 54.578 0.056 RESID 57 (A): CB 18.473 18.473 18.094 0.379 RESID 57 (A): H 8.774 8.774 7.944 0.830 RESID 58 (G): N 108.409 108.409 106.236 2.173 RESID 58 (G): C 175.331 175.331 175.721 -0.390 RESID 58 (G): CA 46.668 46.668 46.626 0.042 RESID 58 (G): H 9.073 9.073 8.291 0.782 RESID 59 (D): N 122.074 122.074 122.740 -0.666 RESID 59 (D): C 179.023 179.023 177.818 1.205 RESID 59 (D): CA 57.302 57.302 57.481 -0.179 RESID 59 (D): CB 38.842 38.842 41.312 -2.470 RESID 59 (D): H 8.049 8.049 8.083 -0.034 RESID 60 (E): N 120.131 120.131 119.915 0.216 RESID 60 (E): C 178.522 178.522 179.035 -0.513 RESID 60 (E): CA 59.009 59.009 59.268 -0.259 RESID 60 (E): CB 28.199 28.199 29.880 -1.681 RESID 60 (E): H 8.136 8.136 8.056 0.080 RESID 61 (F): N 121.309 121.309 118.851 2.458 RESID 61 (F): C 176.904 176.904 177.965 -1.061 RESID 61 (F): CA 61.322 61.322 60.816 0.506 RESID 61 (F): CB 38.609 38.609 38.808 -0.199 RESID 61 (F): H 8.523 8.523 8.242 0.281 RESID 62 (E): N 115.971 115.971 120.105 -4.134 RESID 62 (E): C 177.713 177.713 178.592 -0.879 RESID 62 (E): CA 58.191 58.191 59.445 -1.254 RESID 62 (E): CB 28.277 28.277 29.951 -1.674 RESID 62 (E): H 7.969 7.969 8.410 -0.441 RESID 63 (L): N 116.703 116.703 120.017 -3.314 RESID 63 (L): C 178.963 178.963 178.594 0.369 RESID 63 (L): CA 56.412 56.412 57.200 -0.789 RESID 63 (L): CB 41.406 41.406 42.269 -0.863 RESID 63 (L): H 7.347 7.347 8.111 -0.764 RESID 64 (R): N 117.453 117.453 116.157 1.296 RESID 64 (R): C 177.297 177.297 177.773 -0.476 RESID 64 (R): CA 57.337 57.337 56.261 1.076 RESID 64 (R): CB 29.597 29.597 30.407 -0.810 RESID 64 (R): H 7.995 7.995 7.849 0.146 RESID 65 (Y): N 118.956 118.956 119.490 -0.534 RESID 65 (Y): C 175.278 175.278 176.218 -0.940 RESID 65 (Y): CA 55.701 55.701 60.384 -4.683 RESID 65 (Y): CB 35.986 35.986 39.208 -3.222 RESID 65 (Y): H 7.909 7.909 7.871 0.038 RESID 66 (R): N 119.438 119.438 115.212 4.226 RESID 66 (R): C 178.424 178.424 176.396 2.028 RESID 66 (R): CA 58.476 58.476 55.939 2.537 RESID 66 (R): CB 28.821 28.821 32.621 -3.800 RESID 66 (R): H 7.244 7.244 7.643 -0.399 RESID 67 (R): N 118.936 118.936 123.648 -4.712 RESID 67 (R): C 177.542 177.542 178.187 -0.645 RESID 67 (R): CA 57.444 57.444 59.228 -1.784 RESID 67 (R): CB 28.121 28.121 30.420 -2.299 RESID 67 (R): H 8.417 8.417 8.819 -0.402 RESID 68 (A): N 121.797 121.797 122.679 -0.882 RESID 68 (A): C 180.337 180.337 179.306 1.031 RESID 68 (A): CA 54.136 54.136 54.735 -0.599 RESID 68 (A): CB 17.467 17.467 17.983 -0.516 RESID 68 (A): H 7.827 7.827 8.547 -0.720 RESID 69 (F): N 115.986 115.986 117.035 -1.049 RESID 69 (F): C 177.468 177.468 177.615 -0.147 RESID 69 (F): CA 58.049 58.049 61.582 -3.533 RESID 69 (F): CB 37.599 37.599 38.612 -1.013 RESID 69 (F): H 8.517 8.517 8.001 0.516 RESID 70 (S): N 116.526 116.526 114.505 2.021 RESID 70 (S): C 177.640 177.640 175.951 1.689 RESID 70 (S): CA 61.073 61.073 60.606 0.467 RESID 70 (S): CB 61.993 61.993 62.953 -0.960 RESID 70 (S): H 8.152 8.152 8.120 0.032 RESID 71 (D): N 121.181 121.181 121.805 -0.624 RESID 71 (D): C 178.546 178.546 178.156 0.390 RESID 71 (D): CA 56.448 56.448 56.638 -0.190 RESID 71 (D): CB 39.231 39.231 40.557 -1.326 RESID 71 (D): H 8.356 8.356 7.433 0.923 RESID 72 (L): N 120.747 120.747 120.562 0.185 RESID 72 (L): C 178.963 178.963 177.956 1.007 RESID 72 (L): CA 57.444 57.444 58.856 -1.412 RESID 72 (L): CB 41.017 41.017 42.042 -1.025 RESID 72 (L): H 7.738 7.738 7.909 -0.171 RESID 73 (T): N 109.432 109.432 109.549 -0.117 RESID 73 (T): C 177.481 177.481 176.956 0.525 RESID 73 (T): CA 65.128 65.128 65.618 -0.490 RESID 73 (T): CB 67.720 67.720 68.371 -0.651 RESID 73 (T): H 8.296 8.296 7.766 0.530 RESID 74 (S): N 115.862 115.862 116.104 -0.242 RESID 74 (S): C 175.361 175.361 176.129 -0.768 RESID 74 (S): CA 60.112 60.112 60.431 -0.320 RESID 74 (S): CB 62.537 62.537 62.906 -0.369 RESID 74 (S): H 7.629 7.629 7.750 -0.121 RESID 75 (Q): N 118.551 118.551 120.176 -1.625 RESID 75 (Q): C 176.316 176.316 177.470 -1.154 RESID 75 (Q): CA 56.804 56.804 57.489 -0.685 RESID 75 (Q): CB 28.277 28.277 29.526 -1.249 RESID 75 (Q): H 7.640 7.640 7.823 -0.183 RESID 76 (L): N 118.313 118.313 120.376 -2.063 RESID 76 (L): C 174.160 174.160 177.163 -3.003 RESID 76 (L): CA 54.740 54.740 56.354 -1.614 RESID 76 (L): CB 42.727 42.727 42.340 0.387 RESID 76 (L): H 7.411 7.411 7.800 -0.389 RESID 77 (H): N 120.104 120.104 117.591 2.513 RESID 77 (H): C 174.528 174.528 173.901 0.627 RESID 77 (H): CA 54.207 54.207 55.994 -1.787 RESID 77 (H): CB 27.966 27.966 28.591 -0.625 RESID 77 (H): H 8.117 8.117 7.626 0.491 RESID 78 (I): N 122.298 122.298 123.705 -1.407 RESID 78 (I): C 174.240 174.240 174.761 -0.521 RESID 78 (I): CA 61.402 61.402 63.091 -1.689 RESID 78 (I): CB 37.591 37.591 38.628 -1.037 RESID 78 (I): H 8.655 8.655 8.003 0.652 RESID 79 (T): N 116.442 116.442 119.151 -2.709 RESID 79 (T): C 174.291 174.291 172.935 1.356 RESID 79 (T): CA 61.632 61.632 62.180 -0.548 RESID 79 (T): CB 68.704 68.704 67.832 0.872 RESID 79 (T): H 8.245 8.245 8.576 -0.331 RESID 84 (Y): N 120.888 120.888 122.485 -1.597 RESID 84 (Y): C 176.708 176.708 177.283 -0.575 RESID 84 (Y): CA 60.432 60.432 60.995 -0.563 RESID 84 (Y): CB 36.745 36.745 37.510 -0.765 RESID 84 (Y): H 8.733 8.733 9.246 -0.513 RESID 85 (Q): N 114.530 114.530 119.485 -4.955 RESID 85 (Q): C 178.473 178.473 178.479 -0.006 RESID 85 (Q): CA 59.294 59.294 59.213 0.081 RESID 85 (Q): CB 26.801 26.801 27.864 -1.063 RESID 85 (Q): H 8.413 8.413 7.820 0.593 RESID 86 (S): N 114.032 114.032 115.807 -1.775 RESID 86 (S): C 178.473 178.473 176.718 1.755 RESID 86 (S): CA 62.175 62.175 61.236 0.939 RESID 86 (S): CB 63.252 63.252 62.725 0.527 RESID 86 (S): H 7.258 7.258 7.492 -0.234 RESID 88 (E): N 119.386 119.386 119.819 -0.433 RESID 88 (E): C 177.199 177.199 179.124 -1.925 RESID 88 (E): CA 58.582 58.582 60.173 -1.591 RESID 88 (E): CB 28.976 28.976 29.142 -0.166 RESID 88 (E): H 8.534 8.534 8.668 -0.134 RESID 89 (Q): N 114.678 114.678 119.247 -4.569 RESID 89 (Q): C 178.669 178.669 178.595 0.074 RESID 89 (Q): CA 58.582 58.582 59.097 -0.515 RESID 89 (Q): CB 27.422 27.422 28.839 -1.417 RESID 89 (Q): H 7.500 7.500 7.798 -0.298 RESID 90 (V): N 118.174 118.174 119.772 -1.598 RESID 90 (V): C 178.081 178.081 178.311 -0.230 RESID 90 (V): CA 65.555 65.555 66.150 -0.595 RESID 90 (V): CB 30.607 30.607 30.547 0.060 RESID 90 (V): H 7.017 7.017 7.680 -0.663 RESID 91 (V): N 119.489 119.489 120.654 -1.165 RESID 91 (V): C 177.914 177.914 178.097 -0.183 RESID 91 (V): CA 65.769 65.769 66.574 -0.805 RESID 91 (V): CB 30.291 30.291 31.160 -0.869 RESID 91 (V): H 7.833 7.833 8.590 -0.757 RESID 92 (N): N 117.180 117.180 117.365 -0.185 RESID 92 (N): C 179.110 179.110 177.133 1.977 RESID 92 (N): CA 54.918 54.918 55.997 -1.079 RESID 92 (N): CB 35.968 35.968 38.802 -2.834 RESID 92 (N): H 8.368 8.368 8.472 -0.104 RESID 93 (E): N 118.476 118.476 118.463 0.013 RESID 93 (E): C 179.355 179.355 179.170 0.185 RESID 93 (E): CA 58.405 58.405 59.001 -0.596 RESID 93 (E): CB 27.733 27.733 30.146 -2.413 RESID 93 (E): H 7.213 7.213 8.068 -0.855 RESID 94 (L): N 120.889 120.889 119.531 1.358 RESID 94 (L): C 178.473 178.473 177.903 0.570 RESID 94 (L): CA 57.017 57.017 56.774 0.243 RESID 94 (L): CB 39.930 39.930 42.349 -2.419 RESID 94 (L): H 7.446 7.446 7.914 -0.468 RESID 95 (F): N 112.902 112.902 116.941 -4.039 RESID 95 (F): C 176.586 176.586 176.162 0.424 RESID 95 (F): CA 57.159 57.159 57.120 0.039 RESID 95 (F): CB 38.221 38.221 39.703 -1.482 RESID 95 (F): H 6.916 6.916 7.900 -0.984 RESID 96 (R): N 123.729 123.729 120.106 3.623 RESID 96 (R): C 177.272 177.272 176.347 0.925 RESID 96 (R): CA 59.223 59.223 58.285 0.938 RESID 96 (R): CB 28.432 28.432 30.724 -2.292 RESID 96 (R): H 7.126 7.126 7.521 -0.395 RESID 97 (D): N 116.576 116.576 116.998 -0.422 RESID 97 (D): C 175.687 175.687 174.581 1.106 RESID 97 (D): CA 53.673 53.673 54.180 -0.507 RESID 97 (D): CB 40.045 40.045 41.842 -1.797 RESID 97 (D): H 8.644 8.644 8.017 0.627 RESID 98 (G): N 108.551 108.551 108.931 -0.380 RESID 98 (G): C 172.690 172.690 173.745 -1.055 RESID 98 (G): CA 43.250 43.250 44.681 -1.431 RESID 98 (G): H 7.463 7.463 7.630 -0.167 RESID 99 (V): N 120.630 120.630 121.631 -1.001 RESID 99 (V): C 174.503 174.503 174.832 -0.329 RESID 99 (V): CA 62.318 62.318 63.341 -1.023 RESID 99 (V): CB 30.763 30.763 32.229 -1.466 RESID 99 (V): H 8.184 8.184 8.799 -0.615 RESID 100 (N): N 115.485 115.485 113.504 1.981 RESID 100 (N): C 175.239 175.239 176.360 -1.121 RESID 100 (N): CA 51.361 51.361 53.586 -2.225 RESID 100 (N): CB 38.920 38.920 37.500 1.420 RESID 100 (N): H 6.241 6.241 7.977 -1.736 RESID 101 (W): N 118.266 118.266 120.291 -2.025 RESID 101 (W): C 178.301 178.301 176.932 1.369 RESID 101 (W): CA 60.539 60.539 60.291 0.249 RESID 101 (W): CB 29.830 29.830 29.307 0.523 RESID 101 (W): H 8.409 8.409 7.758 0.651 RESID 102 (G): N 106.147 106.147 103.880 2.267 RESID 102 (G): C 177.640 177.640 175.688 1.952 RESID 102 (G): CA 46.914 46.914 44.610 2.304 RESID 102 (G): H 8.504 8.504 8.566 -0.062 RESID 103 (R): N 121.347 121.347 121.690 -0.343 RESID 103 (R): C 177.738 177.738 178.102 -0.364 RESID 103 (R): CA 57.942 57.942 58.163 -0.221 RESID 103 (R): CB 30.219 30.219 29.808 0.411 RESID 103 (R): H 8.099 8.099 8.388 -0.289 RESID 104 (I): N 120.930 120.930 119.908 1.022 RESID 104 (I): C 178.197 178.197 177.879 0.318 RESID 104 (I): CA 66.535 66.535 65.417 1.118 RESID 104 (I): CB 36.045 36.045 38.325 -2.280 RESID 104 (I): H 7.690 7.690 7.867 -0.177 RESID 105 (V): N 120.938 120.938 119.367 1.571 RESID 105 (V): C 177.854 177.854 178.051 -0.197 RESID 105 (V): CA 67.458 67.458 66.020 1.438 RESID 105 (V): CB 30.374 30.374 30.727 -0.353 RESID 105 (V): H 8.245 8.245 7.537 0.708 RESID 106 (A): N 121.165 121.165 120.682 0.483 RESID 106 (A): C 178.284 178.284 179.234 -0.950 RESID 106 (A): CA 54.598 54.598 54.089 0.509 RESID 106 (A): CB 17.515 17.515 19.064 -1.549 RESID 106 (A): H 7.529 7.529 7.823 -0.294 RESID 107 (F): N 119.242 119.242 121.566 -2.324 RESID 107 (F): C 176.390 176.390 176.616 -0.226 RESID 107 (F): CA 60.173 60.173 61.240 -1.067 RESID 107 (F): CB 37.087 37.087 39.240 -2.153 RESID 107 (F): H 7.974 7.974 7.821 0.153 RESID 108 (F): N 120.009 120.009 119.534 0.475 RESID 108 (F): C 177.640 177.640 176.621 1.019 RESID 108 (F): CA 62.424 62.424 60.340 2.084 RESID 108 (F): CB 35.346 35.346 38.709 -3.363 RESID 108 (F): H 7.946 7.946 8.504 -0.558 RESID 109 (S): N 114.631 114.631 116.300 -1.669 RESID 109 (S): C 177.770 177.770 176.199 1.571 RESID 109 (S): CA 63.349 63.349 62.050 1.299 RESID 109 (S): H 8.424 8.424 7.644 0.780 RESID 110 (F): N 124.230 124.230 124.270 -0.040 RESID 110 (F): C 176.708 176.708 177.287 -0.579 RESID 110 (F): CA 59.614 59.614 59.908 -0.294 RESID 110 (F): CB 37.444 37.444 38.921 -1.477 RESID 110 (F): H 9.052 9.052 8.395 0.657 RESID 111 (G): N 105.893 105.893 105.844 0.049 RESID 111 (G): C 176.795 176.795 176.154 0.641 RESID 111 (G): CA 47.376 47.376 46.350 1.026 RESID 111 (G): H 7.926 7.926 8.505 -0.579 RESID 112 (G): N 107.410 107.410 109.495 -2.085 RESID 112 (G): C 174.650 174.650 175.160 -0.510 RESID 112 (G): CA 47.305 47.305 46.187 1.118 RESID 112 (G): H 8.799 8.799 7.906 0.893 RESID 113 (A): N 124.313 124.313 124.827 -0.514 RESID 113 (A): C 181.300 181.300 179.478 1.822 RESID 113 (A): CA 54.527 54.527 54.714 -0.187 RESID 113 (A): CB 17.483 17.483 18.239 -0.756 RESID 113 (A): H 8.212 8.212 7.595 0.617 RESID 114 (L): N 118.878 118.878 118.225 0.653 RESID 114 (L): C 180.286 180.286 179.111 1.175 RESID 114 (L): CA 56.982 56.982 57.631 -0.649 RESID 114 (L): CB 41.017 41.017 41.355 -0.338 RESID 114 (L): H 8.161 8.161 7.661 0.500 RESID 115 (C): N 119.002 119.002 117.738 1.264 RESID 115 (C): C 176.087 176.087 176.733 -0.646 RESID 115 (C): CA 63.944 63.944 64.063 -0.119 RESID 115 (C): CB 25.635 25.635 27.005 -1.370 RESID 115 (C): H 8.070 8.070 7.895 0.175 RESID 116 (V): N 118.737 118.737 120.112 -1.375 RESID 116 (V): C 177.494 177.494 178.403 -0.909 RESID 116 (V): CA 66.762 66.762 66.458 0.304 RESID 116 (V): CB 30.763 30.763 31.112 -0.349 RESID 116 (V): H 7.995 7.995 7.492 0.503 RESID 117 (E): N 118.886 118.886 118.921 -0.035 RESID 117 (E): C 178.424 178.424 179.203 -0.779 RESID 117 (E): CA 58.760 58.760 58.789 -0.030 RESID 117 (E): CB 28.054 28.054 29.107 -1.053 RESID 117 (E): H 8.059 8.059 7.686 0.373 RESID 118 (S): N 113.417 113.417 115.850 -2.433 RESID 118 (S): C 175.607 175.607 176.594 -0.987 RESID 118 (S): CA 62.638 62.638 61.640 0.998 RESID 118 (S): CB 61.061 61.061 62.623 -1.562 RESID 118 (S): H 7.626 7.626 7.570 0.056 RESID 119 (V): N 120.612 120.612 119.994 0.618 RESID 119 (V): C 179.713 179.713 177.892 1.821 RESID 119 (V): CA 66.225 66.225 65.149 1.076 RESID 119 (V): CB 30.079 30.079 30.723 -0.644 RESID 119 (V): H 7.297 7.297 7.480 -0.183 RESID 120 (D): N 122.546 122.546 120.336 2.210 RESID 120 (D): C 178.057 178.057 177.529 0.528 RESID 120 (D): CA 56.989 56.989 56.540 0.449 RESID 120 (D): CB 39.923 39.923 40.931 -1.008 RESID 120 (D): H 8.264 8.264 7.601 0.663 RESID 121 (K): N 115.636 115.636 117.371 -1.735 RESID 121 (K): C 175.159 175.159 175.598 -0.439 RESID 121 (K): CA 55.260 55.260 56.880 -1.620 RESID 121 (K): CB 30.775 30.775 32.903 -2.128 RESID 121 (K): H 7.558 7.558 7.409 0.149 RESID 122 (E): N 113.915 113.915 117.484 -3.569 RESID 122 (E): C 176.109 176.109 175.491 0.618 RESID 122 (E): CA 57.307 57.307 56.718 0.589 RESID 122 (E): CB 25.332 25.332 28.153 -2.821 RESID 122 (E): H 7.826 7.826 7.669 0.157 RESID 124 (Q): N 119.233 119.233 119.323 -0.090 RESID 124 (Q): C 177.640 177.640 176.455 1.185 RESID 124 (Q): CA 59.472 59.472 56.517 2.955 RESID 124 (Q): CB 26.490 26.490 28.561 -2.071 RESID 124 (Q): H 8.626 8.626 8.636 -0.010 RESID 125 (V): N 117.011 117.011 114.790 2.221 RESID 125 (V): C 175.826 175.826 175.983 -0.157 RESID 125 (V): CA 63.136 63.136 63.365 -0.229 RESID 125 (V): CB 30.297 30.297 30.948 -0.651 RESID 125 (V): H 7.870 7.870 7.306 0.564 RESID 126 (L): N 117.058 117.058 118.846 -1.788 RESID 126 (L): C 178.096 178.096 178.502 -0.406 RESID 126 (L): CA 55.085 55.085 58.002 -2.917 RESID 126 (L): CB 40.273 40.273 41.525 -1.252 RESID 126 (L): H 7.747 7.747 8.200 -0.453 RESID 127 (V): N 119.457 119.457 118.736 0.721 RESID 127 (V): C 177.150 177.150 178.318 -1.168 RESID 127 (V): CA 67.156 67.156 66.751 0.405 RESID 127 (V): CB 29.753 29.753 30.897 -1.144 RESID 127 (V): H 7.306 7.306 8.037 -0.731 RESID 128 (S): N 110.647 110.647 115.203 -4.556 RESID 128 (S): C 177.222 177.222 177.041 0.181 RESID 128 (S): CA 60.752 60.752 61.484 -0.733 RESID 128 (S): CB 61.605 61.605 62.732 -1.127 RESID 128 (S): H 8.237 8.237 8.175 0.062 RESID 129 (R): N 123.100 123.100 122.260 0.840 RESID 129 (R): C 175.802 175.802 178.519 -2.717 RESID 129 (R): CA 58.227 58.227 58.400 -0.173 RESID 129 (R): CB 28.199 28.199 29.753 -1.554 RESID 129 (R): H 6.564 6.564 7.883 -1.319 RESID 130 (I): N 118.182 118.182 120.158 -1.976 RESID 130 (I): C 178.156 178.156 177.955 0.201 RESID 130 (I): CA 64.346 64.346 65.443 -1.097 RESID 130 (I): CB 36.682 36.682 37.580 -0.898 RESID 130 (I): H 7.955 7.955 8.536 -0.581 RESID 131 (A): N 119.029 119.029 121.298 -2.269 RESID 131 (A): C 179.593 179.593 179.384 0.209 RESID 131 (A): CA 54.598 54.598 55.290 -0.692 RESID 131 (A): CB 17.388 17.388 17.890 -0.502 RESID 131 (A): H 7.582 7.582 8.563 -0.981 RESID 132 (A): N 120.336 120.336 122.039 -1.703 RESID 132 (A): C 181.095 181.095 179.727 1.368 RESID 132 (A): CA 54.598 54.598 54.771 -0.173 RESID 132 (A): CB 16.701 16.701 18.471 -1.770 RESID 132 (A): H 7.224 7.224 7.687 -0.463 RESID 133 (W): N 121.194 121.194 119.820 1.374 RESID 133 (W): C 179.698 179.698 178.625 1.073 RESID 133 (W): CA 57.302 57.302 60.057 -2.755 RESID 133 (W): CB 27.655 27.655 29.650 -1.995 RESID 133 (W): H 8.925 8.925 8.666 0.259 RESID 134 (M): N 116.987 116.987 118.139 -1.152 RESID 134 (M): C 178.277 178.277 178.318 -0.041 RESID 134 (M): CA 59.578 59.578 57.844 1.734 RESID 134 (M): CB 33.559 33.559 32.146 1.413 RESID 134 (M): H 8.863 8.863 8.538 0.325 RESID 135 (A): N 120.523 120.523 121.229 -0.706 RESID 135 (A): C 179.298 179.298 179.504 -0.206 RESID 135 (A): CA 55.433 55.433 55.160 0.273 RESID 135 (A): CB 16.637 16.637 17.947 -1.310 RESID 135 (A): H 8.152 8.152 8.414 -0.262 RESID 136 (T): N 116.715 116.715 117.172 -0.457 RESID 136 (T): C 175.106 175.106 176.145 -1.039 RESID 136 (T): CA 66.729 66.729 67.643 -0.914 RESID 136 (T): CB 68.441 68.441 68.901 -0.460 RESID 136 (T): H 8.532 8.532 8.081 0.451 RESID 137 (Y): N 123.204 123.204 121.000 2.204 RESID 137 (Y): C 179.592 179.592 177.784 1.808 RESID 137 (Y): CA 63.065 63.065 61.914 1.151 RESID 137 (Y): CB 37.988 37.988 38.333 -0.345 RESID 137 (Y): H 8.809 8.809 7.663 1.146 RESID 138 (L): N 119.247 119.247 121.637 -2.390 RESID 138 (L): C 178.385 178.385 177.666 0.719 RESID 138 (L): CA 58.938 58.938 58.425 0.513 RESID 138 (L): CB 41.708 41.708 41.976 -0.268 RESID 138 (L): H 8.742 8.742 8.512 0.230 RESID 139 (N): N 117.122 117.122 115.598 1.524 RESID 139 (N): C 176.417 176.417 177.332 -0.915 RESID 139 (N): CA 56.448 56.448 55.330 1.118 RESID 139 (N): CB 38.652 38.652 38.194 0.458 RESID 139 (N): H 8.307 8.307 8.001 0.306 RESID 140 (D): N 115.394 115.394 119.764 -4.370 RESID 140 (D): C 177.919 177.919 177.342 0.577 RESID 140 (D): CA 55.953 55.953 57.187 -1.234 RESID 140 (D): CB 39.386 39.386 40.950 -1.565 RESID 140 (D): H 8.439 8.439 7.823 0.616 RESID 141 (H): N 111.695 111.695 111.603 0.092 RESID 141 (H): C 175.949 175.949 176.045 -0.096 RESID 141 (H): CA 56.057 56.057 56.464 -0.407 RESID 141 (H): CB 29.908 29.908 30.334 -0.426 RESID 141 (H): H 8.043 8.043 7.131 0.912 RESID 142 (L): N 117.054 117.054 122.146 -5.092 RESID 142 (L): C 176.530 176.530 177.571 -1.041 RESID 142 (L): CA 55.309 55.309 57.952 -2.643 RESID 142 (L): CB 42.338 42.338 41.679 0.659 RESID 142 (L): H 7.198 7.198 7.572 -0.374 RESID 143 (E): N 121.335 121.335 119.822 1.513 RESID 143 (E): C 173.964 173.964 175.524 -1.560 RESID 143 (E): CA 60.254 60.254 61.167 -0.913 RESID 143 (E): CB 26.257 26.257 28.333 -2.076 RESID 143 (E): H 8.565 8.565 7.844 0.721 RESID 145 (W): N 117.973 117.973 120.297 -2.324 RESID 145 (W): C 179.526 179.526 177.849 1.677 RESID 145 (W): CA 61.606 61.606 60.606 1.000 RESID 145 (W): CB 27.888 27.888 29.614 -1.726 RESID 145 (W): H 7.078 7.078 8.469 -1.391 RESID 146 (I): N 122.101 122.101 111.191 10.910 RESID 146 (I): C 179.110 179.110 177.528 1.582 RESID 146 (I): CA 65.334 65.334 61.183 4.151 RESID 146 (I): CB 36.822 36.822 37.680 -0.858 RESID 146 (I): H 8.389 8.389 7.534 0.855 RESID 147 (Q): N 116.344 116.344 121.247 -4.903 RESID 147 (Q): C 179.526 179.526 177.611 1.915 RESID 147 (Q): CA 58.013 58.013 58.424 -0.411 RESID 147 (Q): CB 26.723 26.723 27.366 -0.643 RESID 147 (Q): H 8.376 8.376 8.041 0.335 RESID 148 (E): N 118.913 118.913 120.315 -1.402 RESID 148 (E): C 176.880 176.880 178.639 -1.759 RESID 148 (E): CA 57.373 57.373 60.358 -2.985 RESID 148 (E): CB 28.432 28.432 29.567 -1.135 RESID 148 (E): H 7.504 7.504 8.080 -0.576 RESID 149 (N): N 116.616 116.616 113.837 2.779 RESID 149 (N): C 173.964 173.964 176.762 -2.798 RESID 149 (N): CA 53.246 53.246 53.605 -0.359 RESID 149 (N): CB 37.133 37.133 39.597 -2.464 RESID 149 (N): H 7.070 7.070 8.182 -1.112 RESID 150 (G): N 104.750 104.750 105.789 -1.039 RESID 150 (G): C 176.022 176.022 174.055 1.967 RESID 150 (G): CA 45.242 45.242 45.793 -0.551 RESID 150 (G): H 7.313 7.313 8.180 -0.867 RESID 151 (G): N 108.385 108.385 108.205 0.180 RESID 151 (G): C 173.449 173.449 174.472 -1.023 RESID 151 (G): CA 44.032 44.032 44.450 -0.418 RESID 151 (G): H 8.452 8.452 7.292 1.160 RESID 152 (W): N 118.092 118.092 121.682 -3.590 RESID 152 (W): C 178.571 178.571 177.959 0.612 RESID 152 (W): CA 60.077 60.077 60.094 -0.017 RESID 152 (W): CB 28.588 28.588 29.826 -1.238 RESID 152 (W): H 8.644 8.644 8.375 0.269 RESID 153 (D): N 117.758 117.758 118.541 -0.783 RESID 153 (D): C 179.796 179.796 178.491 1.305 RESID 153 (D): CA 57.302 57.302 57.430 -0.128 RESID 153 (D): CB 39.231 39.231 41.176 -1.945 RESID 153 (D): H 8.827 8.827 8.296 0.531 RESID 154 (T): N 116.817 116.817 117.391 -0.574 RESID 154 (T): C 175.352 175.352 176.590 -1.238 RESID 154 (T): CA 65.910 65.910 66.594 -0.684 RESID 154 (T): CB 67.712 67.712 69.075 -1.363 RESID 154 (T): H 7.494 7.494 7.716 -0.222 RESID 155 (F): N 122.196 122.196 121.311 0.885 RESID 155 (F): C 176.831 176.831 177.585 -0.754 RESID 155 (F): CA 61.286 61.286 60.864 0.422 RESID 155 (F): CB 36.667 36.667 38.263 -1.596 RESID 155 (F): H 6.477 6.477 8.778 -2.301 RESID 156 (V): N 117.387 117.387 119.212 -1.825 RESID 156 (V): C 178.497 178.497 177.998 0.499 RESID 156 (V): CA 66.231 66.231 66.607 -0.376 RESID 156 (V): CB 30.685 30.685 31.177 -0.492 RESID 156 (V): H 7.788 7.788 8.263 -0.475 RESID 157 (E): N 119.876 119.876 120.720 -0.844 RESID 157 (E): C 178.399 178.399 179.415 -1.016 RESID 157 (E): CA 58.760 58.760 59.802 -1.042 RESID 157 (E): CB 28.277 28.277 29.767 -1.490 RESID 157 (E): H 7.409 7.409 8.260 -0.851 RESID 158 (L): N 117.194 117.194 119.484 -2.290 RESID 158 (L): C 178.595 178.595 178.378 0.217 RESID 158 (L): CA 56.377 56.377 57.319 -0.942 RESID 158 (L): CB 42.571 42.571 41.456 1.115 RESID 158 (L): H 7.584 7.584 7.892 -0.308 RESID 159 (Y): N 115.549 115.549 117.912 -2.363 RESID 159 (Y): C 177.032 177.032 177.180 -0.148 RESID 159 (Y): CA 59.116 59.116 59.847 -0.731 RESID 159 (Y): CB 37.599 37.599 39.321 -1.722 RESID 159 (Y): H 8.099 8.099 8.049 0.050 RESID 160 (G): N 108.334 108.334 106.588 1.746 RESID 160 (G): C 173.973 173.973 174.867 -0.894 RESID 160 (G): CA 45.064 45.064 44.864 0.200 RESID 160 (G): H 8.020 8.020 8.269 -0.249 RESID 161 (N): N 118.189 118.189 120.133 -1.944 RESID 161 (N): C 175.513 175.513 174.595 0.918 RESID 161 (N): CA 53.104 53.104 54.114 -1.010 RESID 161 (N): CB 38.203 38.203 39.310 -1.107 RESID 161 (N): H 8.327 8.327 8.059 0.268 RESID 162 (N): N 119.022 119.022 117.976 1.046 RESID 162 (N): C 175.690 175.690 174.234 1.456 RESID 162 (N): CA 53.424 53.424 53.028 0.396 RESID 162 (N): CB 38.203 38.203 39.057 -0.854 RESID 162 (N): H 8.363 8.363 8.747 -0.384 RESID 163 (A): N 123.275 123.275 125.592 -2.317 RESID 163 (A): C 178.598 178.598 177.252 1.346 RESID 163 (A): CA 53.238 53.238 53.531 -0.293 RESID 163 (A): CB 17.611 17.611 19.551 -1.940 RESID 163 (A): H 8.103 8.103 8.519 -0.416 RESID 164 (A): N 121.521 121.521 121.534 -0.013 RESID 164 (A): C 178.642 178.642 178.627 0.015 RESID 164 (A): CA 52.584 52.584 53.730 -1.147 RESID 164 (A): CB 17.819 17.819 18.273 -0.455 RESID 164 (A): H 8.053 8.053 8.259 -0.206 RESID 165 (A): N 122.101 122.101 119.655 2.446 RESID 165 (A): C 179.124 179.124 178.315 0.809 RESID 165 (A): CA 53.139 53.139 53.495 -0.356 RESID 165 (A): CB 17.978 17.978 18.794 -0.816 RESID 165 (A): H 7.949 7.949 7.783 0.166 RESID 166 (E): N 118.381 118.381 118.236 0.145 RESID 166 (E): C 177.664 177.664 177.473 0.191 RESID 166 (E): CA 57.088 57.088 56.350 0.738 RESID 166 (E): CB 28.354 28.354 29.911 -1.557 RESID 166 (E): H 8.202 8.202 8.169 0.033 RESID 167 (S): N 115.193 115.193 115.255 -0.062 RESID 167 (S): C 175.312 175.312 175.152 0.160 RESID 167 (S): CA 58.831 58.831 60.846 -2.015 RESID 167 (S): CB 62.537 62.537 63.474 -0.937 RESID 167 (S): H 8.029 8.029 7.653 0.376 RESID 168 (R): N 121.696 121.696 119.194 2.502 RESID 168 (R): C 176.880 176.880 175.194 1.686 RESID 168 (R): CA 56.163 56.163 56.291 -0.128 RESID 168 (R): CB 29.209 29.209 30.301 -1.092 RESID 168 (R): H 7.967 7.967 8.224 -0.257 RESID 169 (K): N 120.917 120.917 122.801 -1.884 RESID 169 (K): C 177.640 177.640 177.452 0.188 RESID 169 (K): CA 56.697 56.697 57.555 -0.858 RESID 169 (K): CB 31.462 31.462 32.481 -1.019 RESID 169 (K): H 8.011 8.011 8.530 -0.519 RESID 170 (G): N 109.155 109.155 105.003 4.152 RESID 170 (G): C 174.479 174.479 174.023 0.456 RESID 170 (G): CA 45.064 45.064 44.998 0.066 RESID 170 (G): H 8.329 8.329 8.282 0.047 RESID 171 (Q): N 119.292 119.292 117.651 1.641 RESID 171 (Q): C 176.463 176.463 175.015 1.448 RESID 171 (Q): CA 55.666 55.666 56.577 -0.911 RESID 171 (Q): CB 28.199 28.199 27.988 0.211 RESID 171 (Q): H 8.035 8.035 8.376 -0.341 RESID 172 (E): N 121.703 121.703 115.210 6.493 RESID 172 (E): C 176.414 176.414 175.414 1.000 RESID 172 (E): CA 56.341 56.341 57.545 -1.204 RESID 172 (E): CB 28.821 28.821 27.829 0.992 RESID 172 (E): H 8.405 8.405 8.140 0.265 RESID 173 (R): N 121.852 121.852 121.295 0.557 RESID 173 (R): C 176.365 176.365 175.869 0.496 RESID 173 (R): CA 56.199 56.199 55.266 0.934 RESID 173 (R): CB 29.131 29.131 32.425 -3.294 RESID 173 (R): H 8.335 8.335 8.402 -0.067 RESID 174 (L): N 122.640 122.640 122.360 0.280 RESID 174 (L): C 176.523 176.523 175.919 0.604 RESID 174 (L): CA 54.768 54.768 55.490 -0.722 RESID 174 (L): CB 40.784 40.784 42.051 -1.267 RESID 174 (L): H 8.082 8.082 8.540 -0.458 RESID 175 (E): N 125.909 125.909 121.687 4.222 RESID 175 (E): C 181.029 181.029 176.148 4.881 RESID 175 (E): CA 57.398 57.398 55.947 1.452 RESID 175 (E): CB 30.050 30.050 31.235 -1.185 RESID 175 (E): H 7.785 7.785 8.422 -0.637 N HA C CA CB H RESID 5 (M): 5.305 ----- -0.539 -2.404 -0.264 0.115 RESID 6 (S): -0.436 ----- -0.402 -2.778 0.238 -0.155 RESID 7 (Q): 0.715 ----- -1.013 -2.424 -0.682 0.693 RESID 8 (S): 1.463 ----- 0.411 -2.185 -0.646 0.151 RESID 9 (N): 1.736 ----- 0.173 -0.341 -1.110 1.020 RESID 10 (R): -1.603 ----- -0.725 -0.533 -2.069 -0.096 RESID 11 (E): -2.536 ----- 1.046 -0.180 -1.250 -0.352 RESID 12 (L): -0.836 ----- -0.446 -0.749 -1.526 -0.353 RESID 13 (V): -1.562 ----- -0.497 0.789 -0.608 -0.119 RESID 14 (V): -3.511 ----- 1.521 0.706 -1.366 0.442 RESID 15 (D): -0.843 ----- -0.892 0.985 2.005 -0.841 RESID 16 (F): -2.443 ----- 1.322 2.068 0.141 0.174 RESID 17 (L): -1.815 ----- 0.750 -0.046 -1.398 0.941 RESID 18 (S): -2.369 ----- 0.780 -0.283 -0.191 0.617 RESID 19 (Y): 1.323 ----- 0.178 -2.280 -1.642 -0.765 RESID 20 (K): 0.370 ----- 1.482 -2.070 -3.938 0.249 RESID 21 (L): -2.893 ----- 1.013 -0.410 -2.334 0.533 RESID 22 (S): 3.332 ----- 3.101 0.443 ----- 0.440 RESID 23 (Q): 1.070 ----- -0.131 0.190 -0.518 -0.613 RESID 24 (K): -1.171 ----- -1.025 -3.051 -2.374 -0.424 RESID 25 (G): -0.774 ----- 0.563 0.111 ----- -0.093 RESID 26 (Y): -1.171 ----- 0.731 -0.902 1.368 0.146 RESID 27 (S): -5.221 ----- -0.351 -0.048 -0.660 -0.397 RESID 28 (W): -0.202 ----- -0.518 -0.368 0.687 0.024 RESID 29 (S): 0.791 ----- 0.399 0.840 -0.648 -0.216 RESID 30 (Q): -1.862 ----- -0.401 -0.693 -2.647 -0.638 RESID 31 (F): -3.750 ----- -1.028 -4.080 -1.766 -1.089 RESID 32 (S): -2.876 ----- -0.370 -2.523 -0.133 -0.810 RESID 33 (D): -3.667 ----- -1.875 -2.692 -0.687 -0.417 RESID 34 (V): 1.564 ----- 1.268 -1.086 -0.074 0.268 RESID 35 (E): 8.073 ----- 1.723 -1.576 -0.608 0.520 RESID 36 (E): 1.927 ----- 0.624 -0.586 -1.034 -0.439 RESID 37 (N): 4.035 ----- -0.875 -0.170 -0.785 0.230 RESID 38 (R): 1.414 ----- 0.811 -2.252 -1.126 -0.423 RESID 39 (T): 3.184 ----- 0.627 -1.618 0.929 0.068 RESID 40 (E): 2.351 ----- -0.479 -0.857 -1.676 0.385 RESID 41 (A): -0.141 ----- -0.146 -1.946 -0.485 -0.026 RESID 43 (E): -3.118 ----- 0.191 -1.679 -0.602 -0.181 RESID 44 (G): 2.931 ----- 0.889 -0.340 ----- -0.023 RESID 45 (T): -1.662 ----- 1.109 -0.074 -0.122 0.269 RESID 46 (E): 3.148 ----- -0.233 0.269 -2.689 0.358 RESID 47 (S): -1.171 ----- 0.037 -1.697 -0.532 0.182 RESID 48 (E): 1.501 ----- 0.524 -0.348 -0.175 -0.489 RESID 49 (A): -0.926 ----- 1.864 -0.004 -0.627 0.565 RESID 50 (V): 0.572 ----- -1.149 -0.606 -1.087 0.015 RESID 51 (K): -3.014 ----- -0.114 -0.465 -0.746 -0.292 RESID 52 (Q): -1.856 ----- -0.292 -0.506 -1.920 0.097 RESID 53 (A): -3.097 ----- 1.184 -0.528 -0.983 -0.327 RESID 54 (L): 1.176 ----- 1.178 0.813 -0.874 0.104 RESID 55 (R): 0.233 ----- 0.381 1.137 -0.773 0.533 RESID 56 (E): -4.120 ----- 1.714 -0.321 -1.231 -0.076 RESID 57 (A): 2.010 ----- 2.467 0.056 0.379 0.830 RESID 58 (G): 2.173 ----- -0.390 0.042 ----- 0.782 RESID 59 (D): -0.666 ----- 1.205 -0.179 -2.470 -0.034 RESID 60 (E): 0.216 ----- -0.513 -0.259 -1.681 0.080 RESID 61 (F): 2.458 ----- -1.061 0.506 -0.199 0.281 RESID 62 (E): -4.134 ----- -0.879 -1.254 -1.674 -0.441 RESID 63 (L): -3.314 ----- 0.369 -0.789 -0.863 -0.764 RESID 64 (R): 1.296 ----- -0.476 1.076 -0.810 0.146 RESID 65 (Y): -0.534 ----- -0.940 -4.683 -3.222 0.038 RESID 66 (R): 4.226 ----- 2.028 2.537 -3.800 -0.399 RESID 67 (R): -4.712 ----- -0.645 -1.784 -2.299 -0.402 RESID 68 (A): -0.882 ----- 1.031 -0.599 -0.516 -0.720 RESID 69 (F): -1.049 ----- -0.147 -3.533 -1.013 0.516 RESID 70 (S): 2.021 ----- 1.689 0.467 -0.960 0.032 RESID 71 (D): -0.624 ----- 0.390 -0.190 -1.326 0.923 RESID 72 (L): 0.185 ----- 1.007 -1.412 -1.025 -0.171 RESID 73 (T): -0.117 ----- 0.525 -0.490 -0.651 0.530 RESID 74 (S): -0.242 ----- -0.768 -0.320 -0.369 -0.121 RESID 75 (Q): -1.625 ----- -1.154 -0.685 -1.249 -0.183 RESID 76 (L): -2.063 ----- -3.003 -1.614 0.387 -0.389 RESID 77 (H): 2.513 ----- 0.627 -1.787 -0.625 0.491 RESID 78 (I): -1.407 ----- -0.521 -1.689 -1.037 0.652 RESID 79 (T): -2.709 ----- 1.356 -0.548 0.872 -0.331 RESID 84 (Y): -1.597 ----- -0.575 -0.563 -0.765 -0.513 RESID 85 (Q): -4.955 ----- -0.006 0.081 -1.063 0.593 RESID 86 (S): -1.775 ----- 1.755 0.939 0.527 -0.234 RESID 88 (E): -0.433 ----- -1.925 -1.591 -0.166 -0.134 RESID 89 (Q): -4.569 ----- 0.074 -0.515 -1.417 -0.298 RESID 90 (V): -1.598 ----- -0.230 -0.595 0.060 -0.663 RESID 91 (V): -1.165 ----- -0.183 -0.805 -0.869 -0.757 RESID 92 (N): -0.185 ----- 1.977 -1.079 -2.834 -0.104 RESID 93 (E): 0.013 ----- 0.185 -0.596 -2.413 -0.855 RESID 94 (L): 1.358 ----- 0.570 0.243 -2.419 -0.468 RESID 95 (F): -4.039 ----- 0.424 0.039 -1.482 -0.984 RESID 96 (R): 3.623 ----- 0.925 0.938 -2.292 -0.395 RESID 97 (D): -0.422 ----- 1.106 -0.507 -1.797 0.627 RESID 98 (G): -0.380 ----- -1.055 -1.431 ----- -0.167 RESID 99 (V): -1.001 ----- -0.329 -1.023 -1.466 -0.615 RESID 100 (N): 1.981 ----- -1.121 -2.225 1.420 -1.736 RESID 101 (W): -2.025 ----- 1.369 0.249 0.523 0.651 RESID 102 (G): 2.267 ----- 1.952 2.304 ----- -0.062 RESID 103 (R): -0.343 ----- -0.364 -0.221 0.411 -0.289 RESID 104 (I): 1.022 ----- 0.318 1.118 -2.280 -0.177 RESID 105 (V): 1.571 ----- -0.197 1.438 -0.353 0.708 RESID 106 (A): 0.483 ----- -0.950 0.509 -1.549 -0.294 RESID 107 (F): -2.324 ----- -0.226 -1.067 -2.153 0.153 RESID 108 (F): 0.475 ----- 1.019 2.084 -3.363 -0.558 RESID 109 (S): -1.669 ----- 1.571 1.299 ----- 0.780 RESID 110 (F): -0.040 ----- -0.579 -0.294 -1.477 0.657 RESID 111 (G): 0.049 ----- 0.641 1.026 ----- -0.579 RESID 112 (G): -2.085 ----- -0.510 1.118 ----- 0.893 RESID 113 (A): -0.514 ----- 1.822 -0.187 -0.756 0.617 RESID 114 (L): 0.653 ----- 1.175 -0.649 -0.338 0.500 RESID 115 (C): 1.264 ----- -0.646 -0.119 -1.370 0.175 RESID 116 (V): -1.375 ----- -0.909 0.304 -0.349 0.503 RESID 117 (E): -0.035 ----- -0.779 -0.030 -1.053 0.373 RESID 118 (S): -2.433 ----- -0.987 0.998 -1.562 0.056 RESID 119 (V): 0.618 ----- 1.821 1.076 -0.644 -0.183 RESID 120 (D): 2.210 ----- 0.528 0.449 -1.008 0.663 RESID 121 (K): -1.735 ----- -0.439 -1.620 -2.128 0.149 RESID 122 (E): -3.569 ----- 0.618 0.589 -2.821 0.157 RESID 124 (Q): -0.090 ----- 1.185 2.955 -2.071 -0.010 RESID 125 (V): 2.221 ----- -0.157 -0.229 -0.651 0.564 RESID 126 (L): -1.788 ----- -0.406 -2.917 -1.252 -0.453 RESID 127 (V): 0.721 ----- -1.168 0.405 -1.144 -0.731 RESID 128 (S): -4.556 ----- 0.181 -0.733 -1.127 0.062 RESID 129 (R): 0.840 ----- -2.717 -0.173 -1.554 -1.319 RESID 130 (I): -1.976 ----- 0.201 -1.097 -0.898 -0.581 RESID 131 (A): -2.269 ----- 0.209 -0.692 -0.502 -0.981 RESID 132 (A): -1.703 ----- 1.368 -0.173 -1.770 -0.463 RESID 133 (W): 1.374 ----- 1.073 -2.755 -1.995 0.259 RESID 134 (M): -1.152 ----- -0.041 1.734 1.413 0.325 RESID 135 (A): -0.706 ----- -0.206 0.273 -1.310 -0.262 RESID 136 (T): -0.457 ----- -1.039 -0.914 -0.460 0.451 RESID 137 (Y): 2.204 ----- 1.808 1.151 -0.345 1.146 RESID 138 (L): -2.390 ----- 0.719 0.513 -0.268 0.230 RESID 139 (N): 1.524 ----- -0.915 1.118 0.458 0.306 RESID 140 (D): -4.370 ----- 0.577 -1.234 -1.565 0.616 RESID 141 (H): 0.092 ----- -0.096 -0.407 -0.426 0.912 RESID 142 (L): -5.092 ----- -1.041 -2.643 0.659 -0.374 RESID 143 (E): 1.513 ----- -1.560 -0.913 -2.076 0.721 RESID 145 (W): -2.324 ----- 1.677 1.000 -1.726 -1.391 RESID 146 (I): 10.910 ----- 1.582 4.151 -0.858 0.855 RESID 147 (Q): -4.903 ----- 1.915 -0.411 -0.643 0.335 RESID 148 (E): -1.402 ----- -1.759 -2.985 -1.135 -0.576 RESID 149 (N): 2.779 ----- -2.798 -0.359 -2.464 -1.112 RESID 150 (G): -1.039 ----- 1.967 -0.551 ----- -0.867 RESID 151 (G): 0.180 ----- -1.023 -0.418 ----- 1.160 RESID 152 (W): -3.590 ----- 0.612 -0.017 -1.238 0.269 RESID 153 (D): -0.783 ----- 1.305 -0.128 -1.945 0.531 RESID 154 (T): -0.574 ----- -1.238 -0.684 -1.363 -0.222 RESID 155 (F): 0.885 ----- -0.754 0.422 -1.596 -2.301 RESID 156 (V): -1.825 ----- 0.499 -0.376 -0.492 -0.475 RESID 157 (E): -0.844 ----- -1.016 -1.042 -1.490 -0.851 RESID 158 (L): -2.290 ----- 0.217 -0.942 1.115 -0.308 RESID 159 (Y): -2.363 ----- -0.148 -0.731 -1.722 0.050 RESID 160 (G): 1.746 ----- -0.894 0.200 ----- -0.249 RESID 161 (N): -1.944 ----- 0.918 -1.010 -1.107 0.268 RESID 162 (N): 1.046 ----- 1.456 0.396 -0.854 -0.384 RESID 163 (A): -2.317 ----- 1.346 -0.293 -1.940 -0.416 RESID 164 (A): -0.013 ----- 0.015 -1.147 -0.455 -0.206 RESID 165 (A): 2.446 ----- 0.809 -0.356 -0.816 0.166 RESID 166 (E): 0.145 ----- 0.191 0.738 -1.557 0.033 RESID 167 (S): -0.062 ----- 0.160 -2.015 -0.937 0.376 RESID 168 (R): 2.502 ----- 1.686 -0.128 -1.092 -0.257 RESID 169 (K): -1.884 ----- 0.188 -0.858 -1.019 -0.519 RESID 170 (G): 4.152 ----- 0.456 0.066 ----- 0.047 RESID 171 (Q): 1.641 ----- 1.448 -0.911 0.211 -0.341 RESID 172 (E): 6.493 ----- 1.000 -1.204 0.992 0.265 RESID 173 (R): 0.557 ----- 0.496 0.934 -3.294 -0.067 RESID 174 (L): 0.280 ----- 0.604 -0.722 -1.267 -0.458 RESID 175 (E): 4.222 ----- 4.881 1.452 -1.185 -0.637 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 164 Average Difference: 0.274 +/- 2.484 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: 1.148 ppm Count: 164 Average Difference: -0.223 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 164 Average Difference: 0.440 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 151 Average Difference: 1.003 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 164 Average Difference: 0.048 +/- 0.563 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.439 0.347 RESID 4 (A): C 178.272 178.272 179.400 -1.128 RESID 4 (A): CA 52.566 52.566 54.977 -2.412 RESID 4 (A): CB 18.234 18.234 18.685 -0.451 RESID 4 (A): H 8.414 8.414 8.812 -0.398 RESID 5 (M): N 119.681 119.681 117.626 2.055 RESID 5 (M): C 176.929 176.929 178.324 -1.395 RESID 5 (M): CA 55.594 55.594 58.611 -3.017 RESID 5 (M): CB 31.540 31.540 32.179 -0.639 RESID 5 (M): H 8.336 8.336 8.226 0.110 RESID 6 (S): N 116.162 116.162 116.102 0.060 RESID 6 (S): C 175.924 175.924 176.938 -1.014 RESID 6 (S): CA 59.009 59.009 62.092 -3.083 RESID 6 (S): CB 62.537 62.537 62.507 0.030 RESID 6 (S): H 8.272 8.272 8.705 -0.433 RESID 7 (Q): N 122.263 122.263 122.163 0.100 RESID 7 (Q): C 177.027 177.027 178.995 -1.968 RESID 7 (Q): CA 56.270 56.270 58.862 -2.592 RESID 7 (Q): CB 27.739 27.739 28.407 -0.668 RESID 7 (Q): H 8.314 8.314 7.776 0.538 RESID 8 (S): N 116.625 116.625 116.811 -0.186 RESID 8 (S): C 176.457 176.457 176.475 -0.018 RESID 8 (S): CA 59.650 59.650 61.849 -2.199 RESID 8 (S): CB 62.226 62.226 63.010 -0.784 RESID 8 (S): H 8.333 8.333 7.787 0.546 RESID 9 (N): N 121.307 121.307 119.931 1.376 RESID 9 (N): C 177.419 177.419 177.278 0.141 RESID 9 (N): CA 55.487 55.487 56.395 -0.908 RESID 9 (N): CB 37.133 37.133 38.962 -1.829 RESID 9 (N): H 8.611 8.611 8.749 -0.138 RESID 10 (R): N 119.830 119.830 120.989 -1.159 RESID 10 (R): C 177.615 177.615 178.307 -0.692 RESID 10 (R): CA 59.258 59.258 59.751 -0.493 RESID 10 (R): CB 28.199 28.199 30.409 -2.210 RESID 10 (R): H 7.996 7.996 8.565 -0.569 RESID 11 (E): N 117.270 117.270 119.719 -2.449 RESID 11 (E): C 179.649 179.649 178.783 0.866 RESID 11 (E): CA 59.009 59.009 59.289 -0.280 RESID 11 (E): CB 28.121 28.121 29.584 -1.463 RESID 11 (E): H 7.885 7.885 8.372 -0.487 RESID 12 (L): N 119.900 119.900 121.110 -1.210 RESID 12 (L): C 178.473 178.473 178.416 0.057 RESID 12 (L): CA 57.693 57.693 58.272 -0.579 RESID 12 (L): CB 40.629 40.629 41.748 -1.119 RESID 12 (L): H 7.691 7.691 7.994 -0.303 RESID 13 (V): N 117.320 117.320 118.315 -0.995 RESID 13 (V): C 177.272 177.272 178.370 -1.098 RESID 13 (V): CA 67.156 67.156 66.477 0.679 RESID 13 (V): CB 31.229 31.229 31.213 0.016 RESID 13 (V): H 7.629 7.629 7.743 -0.114 RESID 14 (V): N 116.659 116.659 120.399 -3.740 RESID 14 (V): C 178.718 178.718 177.898 0.820 RESID 14 (V): CA 66.516 66.516 67.000 -0.484 RESID 14 (V): CB 30.374 30.374 31.537 -1.163 RESID 14 (V): H 8.210 8.210 8.162 0.047 RESID 15 (D): N 120.374 120.374 121.407 -1.033 RESID 15 (D): C 177.557 177.557 178.344 -0.787 RESID 15 (D): CA 58.476 58.476 57.435 1.041 RESID 15 (D): CB 42.553 42.553 41.245 1.308 RESID 15 (D): H 7.967 7.967 8.717 -0.750 RESID 16 (F): N 119.864 119.864 121.145 -1.281 RESID 16 (F): C 178.252 178.252 177.494 0.758 RESID 16 (F): CA 62.780 62.780 61.689 1.091 RESID 16 (F): CB 39.060 39.060 39.028 0.032 RESID 16 (F): H 8.228 8.228 7.920 0.308 RESID 17 (L): N 116.312 116.312 118.514 -2.202 RESID 17 (L): C 179.649 179.649 178.997 0.652 RESID 17 (L): CA 57.764 57.764 57.976 -0.212 RESID 17 (L): CB 40.085 40.085 41.724 -1.639 RESID 17 (L): H 8.766 8.766 8.143 0.623 RESID 18 (S): N 113.715 113.715 115.208 -1.493 RESID 18 (S): C 177.362 177.362 176.082 1.280 RESID 18 (S): CA 61.948 61.948 61.378 0.570 RESID 18 (S): CB 63.003 63.003 63.148 -0.145 RESID 18 (S): H 8.384 8.384 8.307 0.077 RESID 19 (Y): N 124.570 124.570 123.761 0.809 RESID 19 (Y): C 178.415 178.415 177.189 1.226 RESID 19 (Y): CA 59.764 59.764 61.561 -1.797 RESID 19 (Y): CB 37.016 37.016 38.553 -1.537 RESID 19 (Y): H 8.155 8.155 8.697 -0.542 RESID 20 (K): N 119.739 119.739 118.821 0.918 RESID 20 (K): C 180.456 180.456 178.829 1.627 RESID 20 (K): CA 56.488 56.488 59.775 -3.287 RESID 20 (K): CB 28.159 28.159 32.156 -3.997 RESID 20 (K): H 8.224 8.224 7.816 0.408 RESID 21 (L): N 118.092 118.092 120.473 -2.381 RESID 21 (L): C 179.989 179.989 178.719 1.270 RESID 21 (L): CA 58.126 58.126 57.770 0.356 RESID 21 (L): CB 39.608 39.608 41.851 -2.243 RESID 21 (L): H 8.586 8.586 7.950 0.636 RESID 22 (S): N 117.304 117.304 114.559 2.745 RESID 22 (S): C 180.152 180.152 176.958 3.194 RESID 22 (S): CA 61.287 61.287 61.411 -0.124 RESID 22 (S): H 8.266 8.266 7.684 0.582 RESID 23 (Q): N 122.497 122.497 121.839 0.658 RESID 23 (Q): C 177.297 177.297 177.463 -0.166 RESID 23 (Q): CA 57.942 57.942 58.028 -0.086 RESID 23 (Q): CB 27.811 27.811 28.443 -0.632 RESID 23 (Q): H 7.571 7.571 8.209 -0.638 RESID 24 (K): N 116.038 116.038 117.277 -1.239 RESID 24 (K): C 175.704 175.704 176.625 -0.921 RESID 24 (K): CA 53.495 53.495 56.253 -2.758 RESID 24 (K): CB 31.229 31.229 33.065 -1.836 RESID 24 (K): H 7.134 7.134 7.655 -0.521 RESID 25 (G): N 105.283 105.283 104.850 0.433 RESID 25 (G): C 174.013 174.013 173.548 0.465 RESID 25 (G): CA 44.779 44.779 44.745 0.034 RESID 25 (G): H 7.483 7.483 7.764 -0.281 RESID 26 (Y): N 119.547 119.547 120.007 -0.460 RESID 26 (Y): C 175.122 175.122 174.054 1.068 RESID 26 (Y): CA 55.132 55.132 56.378 -1.246 RESID 26 (Y): CB 40.080 40.080 40.203 -0.123 RESID 26 (Y): H 7.788 7.788 7.695 0.093 RESID 27 (S): N 115.088 115.088 118.171 -3.083 RESID 27 (S): C 174.452 174.452 175.555 -1.103 RESID 27 (S): CA 56.306 56.306 56.171 0.135 RESID 27 (S): CB 63.921 63.921 65.432 -1.511 RESID 27 (S): H 8.473 8.473 8.160 0.313 RESID 28 (W): N 127.014 127.014 122.323 4.691 RESID 28 (W): C 177.002 177.002 178.452 -1.450 RESID 28 (W): CA 59.472 59.472 58.278 1.194 RESID 28 (W): CB 29.830 29.830 28.362 1.468 RESID 28 (W): H 8.897 8.897 8.853 0.044 RESID 29 (S): N 112.044 112.044 116.113 -4.069 RESID 29 (S): C 175.106 175.106 175.457 -0.351 RESID 29 (S): CA 59.472 59.472 60.496 -1.024 RESID 29 (S): CB 62.226 62.226 62.622 -0.396 RESID 29 (S): H 8.129 8.129 7.635 0.494 RESID 30 (Q): N 119.160 119.160 118.105 1.055 RESID 30 (Q): C 176.218 176.218 175.821 0.397 RESID 30 (Q): CA 56.412 56.412 55.890 0.522 RESID 30 (Q): CB 27.578 27.578 29.095 -1.517 RESID 30 (Q): H 7.370 7.370 7.761 -0.391 RESID 31 (F): N 116.277 116.277 114.035 2.242 RESID 31 (F): C 175.217 175.217 175.140 0.077 RESID 31 (F): CA 56.234 56.234 59.440 -3.206 RESID 31 (F): CB 39.066 39.066 35.967 3.099 RESID 31 (F): H 7.248 7.248 7.683 -0.435 RESID 32 (S): N 113.683 113.683 114.385 -0.702 RESID 32 (S): C 173.793 173.793 173.005 0.788 RESID 32 (S): CA 57.124 57.124 58.386 -1.262 RESID 32 (S): CB 63.081 63.081 64.066 -0.985 RESID 32 (S): H 7.242 7.242 8.270 -1.028 RESID 33 (D): N 122.195 122.195 121.071 1.124 RESID 33 (D): C 176.394 176.394 174.984 1.410 RESID 33 (D): CA 53.748 53.748 54.734 -0.986 RESID 33 (D): CB 40.398 40.398 42.515 -2.117 RESID 33 (D): H 8.257 8.257 8.545 -0.288 RESID 34 (V): N 118.913 118.913 118.603 0.310 RESID 34 (V): C 176.328 176.328 174.362 1.966 RESID 34 (V): CA 61.891 61.891 62.839 -0.948 RESID 34 (V): CB 32.015 32.015 32.710 -0.695 RESID 34 (V): H 7.852 7.852 7.830 0.022 RESID 35 (E): N 124.205 124.205 120.308 3.897 RESID 35 (E): C 176.586 176.586 175.028 1.558 RESID 35 (E): CA 56.057 56.057 57.071 -1.014 RESID 35 (E): CB 28.898 28.898 28.777 0.121 RESID 35 (E): H 8.401 8.401 8.165 0.236 RESID 36 (E): N 121.670 121.670 121.238 0.432 RESID 36 (E): C 176.218 176.218 174.935 1.283 RESID 36 (E): CA 55.988 55.988 55.961 0.028 RESID 36 (E): CB 29.442 29.442 30.751 -1.309 RESID 36 (E): H 8.239 8.239 7.949 0.290 RESID 37 (N): N 119.252 119.252 124.236 -4.984 RESID 37 (N): C 175.003 175.003 174.530 0.473 RESID 37 (N): CA 52.655 52.655 53.026 -0.371 RESID 37 (N): CB 38.212 38.212 37.929 0.283 RESID 37 (N): H 8.412 8.412 8.664 -0.252 RESID 38 (R): N 121.622 121.622 120.844 0.778 RESID 38 (R): C 176.610 176.610 175.189 1.421 RESID 38 (R): CA 55.364 55.364 56.238 -0.874 RESID 38 (R): CB 29.419 29.419 32.788 -3.369 RESID 38 (R): H 8.227 8.227 7.829 0.398 RESID 39 (T): N 115.681 115.681 114.464 1.217 RESID 39 (T): C 174.500 174.500 174.112 0.388 RESID 39 (T): CA 61.606 61.606 62.856 -1.250 RESID 39 (T): CB 69.163 69.163 69.270 -0.107 RESID 39 (T): H 8.173 8.173 8.445 -0.272 RESID 40 (E): N 122.708 122.708 118.788 3.920 RESID 40 (E): C 175.728 175.728 174.458 1.270 RESID 40 (E): CA 55.772 55.772 57.223 -1.451 RESID 40 (E): CB 29.054 29.054 30.027 -0.973 RESID 40 (E): H 8.298 8.298 8.600 -0.302 RESID 41 (A): N 125.922 125.922 122.345 3.577 RESID 41 (A): C 175.557 175.557 174.695 0.862 RESID 41 (A): CA 49.973 49.973 51.033 -1.060 RESID 41 (A): CB 17.245 17.245 20.593 -3.348 RESID 41 (A): H 8.212 8.212 7.909 0.303 RESID 43 (E): N 120.783 120.783 123.639 -2.856 RESID 43 (E): C 177.174 177.174 175.253 1.921 RESID 43 (E): CA 56.341 56.341 56.579 -0.238 RESID 43 (E): CB 29.287 29.287 30.586 -1.299 RESID 43 (E): H 8.519 8.519 8.610 -0.091 RESID 44 (G): N 110.022 110.022 110.199 -0.177 RESID 44 (G): C 174.773 174.773 174.962 -0.189 RESID 44 (G): CA 45.028 45.028 45.161 -0.133 RESID 44 (G): H 8.429 8.429 8.043 0.386 RESID 45 (T): N 112.790 112.790 114.630 -1.840 RESID 45 (T): C 175.726 175.726 175.258 0.468 RESID 45 (T): CA 61.987 61.987 64.220 -2.233 RESID 45 (T): CB 69.304 69.304 69.089 0.215 RESID 45 (T): H 8.125 8.125 8.449 -0.324 RESID 46 (E): N 122.752 122.752 119.592 3.160 RESID 46 (E): C 177.419 177.419 176.573 0.846 RESID 46 (E): CA 57.231 57.231 56.350 0.881 RESID 46 (E): CB 28.199 28.199 30.548 -2.349 RESID 46 (E): H 8.765 8.765 7.848 0.917 RESID 47 (S): N 114.895 114.895 113.442 1.453 RESID 47 (S): C 175.826 175.826 174.898 0.928 RESID 47 (S): CA 58.582 58.582 59.102 -0.520 RESID 47 (S): CB 62.537 62.537 62.800 -0.263 RESID 47 (S): H 8.355 8.355 8.234 0.121 RESID 48 (E): N 122.429 122.429 118.431 3.998 RESID 48 (E): C 178.099 178.099 177.804 0.295 RESID 48 (E): CA 58.618 58.618 58.722 -0.104 RESID 48 (E): CB 28.475 28.475 29.825 -1.350 RESID 48 (E): H 8.139 8.139 8.320 -0.181 RESID 49 (A): N 120.374 120.374 123.758 -3.384 RESID 49 (A): C 180.843 180.843 179.238 1.605 RESID 49 (A): CA 54.483 54.483 55.433 -0.950 RESID 49 (A): CB 17.435 17.435 18.100 -0.665 RESID 49 (A): H 8.079 8.079 8.376 -0.297 RESID 50 (V): N 118.599 118.599 118.629 -0.030 RESID 50 (V): C 176.921 176.921 178.045 -1.124 RESID 50 (V): CA 65.560 65.560 65.735 -0.175 RESID 50 (V): CB 30.297 30.297 30.846 -0.549 RESID 50 (V): H 7.419 7.419 7.959 -0.540 RESID 51 (K): N 117.469 117.469 121.013 -3.544 RESID 51 (K): C 179.061 179.061 178.902 0.159 RESID 51 (K): CA 59.223 59.223 60.207 -0.984 RESID 51 (K): CB 30.996 30.996 32.297 -1.301 RESID 51 (K): H 7.359 7.359 7.738 -0.379 RESID 52 (Q): N 115.930 115.930 118.134 -2.204 RESID 52 (Q): C 177.713 177.713 178.514 -0.801 RESID 52 (Q): CA 58.476 58.476 58.791 -0.315 RESID 52 (Q): CB 26.568 26.568 28.840 -2.272 RESID 52 (Q): H 8.025 8.025 8.568 -0.543 RESID 53 (A): N 119.782 119.782 122.116 -2.334 RESID 53 (A): C 180.008 180.008 178.531 1.477 RESID 53 (A): CA 54.385 54.385 54.542 -0.157 RESID 53 (A): CB 17.515 17.515 18.826 -1.311 RESID 53 (A): H 7.655 7.655 8.148 -0.493 RESID 54 (L): N 120.443 120.443 117.554 2.889 RESID 54 (L): C 179.330 179.330 178.205 1.125 RESID 54 (L): CA 58.013 58.013 56.570 1.443 RESID 54 (L): CB 40.862 40.862 42.905 -2.043 RESID 54 (L): H 8.419 8.419 7.888 0.531 RESID 55 (R): N 118.423 118.423 121.289 -2.866 RESID 55 (R): C 178.767 178.767 178.586 0.181 RESID 55 (R): CA 60.397 60.397 59.894 0.503 RESID 55 (R): CB 28.743 28.743 29.982 -1.239 RESID 55 (R): H 8.062 8.062 8.595 -0.533 RESID 56 (E): N 115.988 115.988 118.310 -2.322 RESID 56 (E): C 180.090 180.090 178.496 1.594 RESID 56 (E): CA 58.760 58.760 59.919 -1.159 RESID 56 (E): CB 28.354 28.354 29.286 -0.932 RESID 56 (E): H 7.772 7.772 8.614 -0.842 RESID 57 (A): N 122.837 122.837 121.131 1.706 RESID 57 (A): C 181.861 181.861 179.379 2.482 RESID 57 (A): CA 54.634 54.634 54.616 0.018 RESID 57 (A): CB 18.473 18.473 18.368 0.105 RESID 57 (A): H 8.774 8.774 7.714 1.060 RESID 58 (G): N 108.409 108.409 106.641 1.768 RESID 58 (G): C 175.331 175.331 175.832 -0.501 RESID 58 (G): CA 46.668 46.668 46.872 -0.204 RESID 58 (G): H 9.073 9.073 8.481 0.592 RESID 59 (D): N 122.074 122.074 121.885 0.189 RESID 59 (D): C 179.023 179.023 178.483 0.540 RESID 59 (D): CA 57.302 57.302 57.340 -0.038 RESID 59 (D): CB 38.842 38.842 41.024 -2.182 RESID 59 (D): H 8.049 8.049 8.232 -0.183 RESID 60 (E): N 120.131 120.131 119.617 0.514 RESID 60 (E): C 178.522 178.522 178.788 -0.266 RESID 60 (E): CA 59.009 59.009 59.335 -0.326 RESID 60 (E): CB 28.199 28.199 29.814 -1.615 RESID 60 (E): H 8.136 8.136 7.857 0.279 RESID 61 (F): N 121.309 121.309 119.747 1.562 RESID 61 (F): C 176.904 176.904 177.760 -0.856 RESID 61 (F): CA 61.322 61.322 61.672 -0.350 RESID 61 (F): CB 38.609 38.609 39.518 -0.909 RESID 61 (F): H 8.523 8.523 8.200 0.323 RESID 62 (E): N 115.971 115.971 119.140 -3.169 RESID 62 (E): C 177.713 177.713 177.712 0.001 RESID 62 (E): CA 58.191 58.191 58.682 -0.491 RESID 62 (E): CB 28.277 28.277 29.310 -1.033 RESID 62 (E): H 7.969 7.969 8.578 -0.609 RESID 63 (L): N 116.703 116.703 119.556 -2.853 RESID 63 (L): C 178.963 178.963 178.529 0.434 RESID 63 (L): CA 56.412 56.412 56.489 -0.077 RESID 63 (L): CB 41.406 41.406 42.459 -1.053 RESID 63 (L): H 7.347 7.347 7.759 -0.412 RESID 64 (R): N 117.453 117.453 118.180 -0.727 RESID 64 (R): C 177.297 177.297 176.196 1.101 RESID 64 (R): CA 57.337 57.337 56.968 0.369 RESID 64 (R): CB 29.597 29.597 31.706 -2.109 RESID 64 (R): H 7.995 7.995 7.801 0.194 RESID 65 (Y): N 118.956 118.956 120.450 -1.494 RESID 65 (Y): C 175.278 175.278 174.096 1.182 RESID 65 (Y): CA 55.701 55.701 56.689 -0.988 RESID 65 (Y): CB 35.986 35.986 39.152 -3.166 RESID 65 (Y): H 7.909 7.909 7.752 0.157 RESID 66 (R): N 119.438 119.438 120.543 -1.105 RESID 66 (R): C 178.424 178.424 176.564 1.860 RESID 66 (R): CA 58.476 58.476 56.868 1.608 RESID 66 (R): CB 28.821 28.821 30.607 -1.786 RESID 66 (R): H 7.244 7.244 8.436 -1.192 RESID 67 (R): N 118.936 118.936 121.142 -2.206 RESID 67 (R): C 177.542 177.542 177.890 -0.348 RESID 67 (R): CA 57.444 57.444 59.160 -1.716 RESID 67 (R): CB 28.121 28.121 29.836 -1.715 RESID 67 (R): H 8.417 8.417 8.352 0.065 RESID 68 (A): N 121.797 121.797 122.302 -0.505 RESID 68 (A): C 180.337 180.337 179.317 1.020 RESID 68 (A): CA 54.136 54.136 54.817 -0.681 RESID 68 (A): CB 17.467 17.467 17.913 -0.446 RESID 68 (A): H 7.827 7.827 8.804 -0.977 RESID 69 (F): N 115.986 115.986 118.272 -2.286 RESID 69 (F): C 177.468 177.468 176.682 0.786 RESID 69 (F): CA 58.049 58.049 59.254 -1.205 RESID 69 (F): CB 37.599 37.599 38.942 -1.343 RESID 69 (F): H 8.517 8.517 8.824 -0.307 RESID 70 (S): N 116.526 116.526 115.243 1.283 RESID 70 (S): C 177.640 177.640 176.352 1.288 RESID 70 (S): CA 61.073 61.073 62.319 -1.246 RESID 70 (S): CB 61.993 61.993 62.566 -0.572 RESID 70 (S): H 8.152 8.152 8.146 0.006 RESID 71 (D): N 121.181 121.181 123.189 -2.008 RESID 71 (D): C 178.546 178.546 178.464 0.082 RESID 71 (D): CA 56.448 56.448 57.304 -0.856 RESID 71 (D): CB 39.231 39.231 40.766 -1.534 RESID 71 (D): H 8.356 8.356 7.564 0.792 RESID 72 (L): N 120.747 120.747 120.972 -0.225 RESID 72 (L): C 178.963 178.963 177.922 1.041 RESID 72 (L): CA 57.444 57.444 58.039 -0.595 RESID 72 (L): CB 41.017 41.017 41.916 -0.900 RESID 72 (L): H 7.738 7.738 8.319 -0.581 RESID 73 (T): N 109.432 109.432 113.444 -4.012 RESID 73 (T): C 177.481 177.481 175.874 1.607 RESID 73 (T): CA 65.128 65.128 65.384 -0.256 RESID 73 (T): CB 67.720 67.720 68.165 -0.445 RESID 73 (T): H 8.296 8.296 7.996 0.300 RESID 74 (S): N 115.862 115.862 114.830 1.032 RESID 74 (S): C 175.361 175.361 175.995 -0.634 RESID 74 (S): CA 60.112 60.112 60.089 0.023 RESID 74 (S): CB 62.537 62.537 63.450 -0.914 RESID 74 (S): H 7.629 7.629 8.054 -0.425 RESID 75 (Q): N 118.551 118.551 120.450 -1.899 RESID 75 (Q): C 176.316 176.316 177.213 -0.897 RESID 75 (Q): CA 56.804 56.804 57.601 -0.797 RESID 75 (Q): CB 28.277 28.277 29.359 -1.082 RESID 75 (Q): H 7.640 7.640 7.522 0.118 RESID 76 (L): N 118.313 118.313 119.331 -1.018 RESID 76 (L): C 174.160 174.160 176.100 -1.940 RESID 76 (L): CA 54.740 54.740 55.211 -0.471 RESID 76 (L): CB 42.727 42.727 44.301 -1.574 RESID 76 (L): H 7.411 7.411 7.874 -0.463 RESID 77 (H): N 120.104 120.104 116.053 4.051 RESID 77 (H): C 174.528 174.528 174.541 -0.013 RESID 77 (H): CA 54.207 54.207 55.316 -1.109 RESID 77 (H): CB 27.966 27.966 29.286 -1.320 RESID 77 (H): H 8.117 8.117 7.883 0.234 RESID 78 (I): N 122.298 122.298 125.286 -2.988 RESID 78 (I): C 174.240 174.240 176.011 -1.771 RESID 78 (I): CA 61.402 61.402 62.784 -1.382 RESID 78 (I): CB 37.591 37.591 37.858 -0.267 RESID 78 (I): H 8.655 8.655 8.606 0.049 RESID 79 (T): N 116.442 116.442 119.510 -3.068 RESID 79 (T): C 174.291 174.291 172.924 1.367 RESID 79 (T): CA 61.632 61.632 58.659 2.973 RESID 79 (T): CB 68.704 68.704 69.498 -0.794 RESID 79 (T): H 8.245 8.245 7.889 0.356 RESID 84 (Y): N 120.888 120.888 118.724 2.164 RESID 84 (Y): C 176.708 176.708 177.437 -0.729 RESID 84 (Y): CA 60.432 60.432 60.809 -0.377 RESID 84 (Y): CB 36.745 36.745 37.490 -0.745 RESID 84 (Y): H 8.733 8.733 8.258 0.475 RESID 85 (Q): N 114.530 114.530 119.720 -5.190 RESID 85 (Q): C 178.473 178.473 178.655 -0.182 RESID 85 (Q): CA 59.294 59.294 59.381 -0.087 RESID 85 (Q): CB 26.801 26.801 27.880 -1.079 RESID 85 (Q): H 8.413 8.413 7.716 0.697 RESID 86 (S): N 114.032 114.032 116.016 -1.984 RESID 86 (S): C 178.473 178.473 176.775 1.698 RESID 86 (S): CA 62.175 62.175 61.484 0.691 RESID 86 (S): CB 63.252 63.252 63.080 0.172 RESID 86 (S): H 7.258 7.258 7.503 -0.245 RESID 88 (E): N 119.386 119.386 118.260 1.126 RESID 88 (E): C 177.199 177.199 179.273 -2.074 RESID 88 (E): CA 58.582 58.582 59.385 -0.803 RESID 88 (E): CB 28.976 28.976 29.487 -0.511 RESID 88 (E): H 8.534 8.534 8.802 -0.268 RESID 89 (Q): N 114.678 114.678 119.100 -4.422 RESID 89 (Q): C 178.669 178.669 178.685 -0.016 RESID 89 (Q): CA 58.582 58.582 59.023 -0.441 RESID 89 (Q): CB 27.422 27.422 28.940 -1.518 RESID 89 (Q): H 7.500 7.500 7.700 -0.200 RESID 90 (V): N 118.174 118.174 116.537 1.637 RESID 90 (V): C 178.081 178.081 177.963 0.118 RESID 90 (V): CA 65.555 65.555 65.732 -0.177 RESID 90 (V): CB 30.607 30.607 30.621 -0.014 RESID 90 (V): H 7.017 7.017 8.345 -1.328 RESID 91 (V): N 119.489 119.489 118.349 1.140 RESID 91 (V): C 177.914 177.914 177.381 0.533 RESID 91 (V): CA 65.769 65.769 65.945 -0.176 RESID 91 (V): CB 30.291 30.291 30.426 -0.135 RESID 91 (V): H 7.833 7.833 7.520 0.313 RESID 92 (N): N 117.180 117.180 118.289 -1.109 RESID 92 (N): C 179.110 179.110 177.061 2.049 RESID 92 (N): CA 54.918 54.918 55.980 -1.062 RESID 92 (N): CB 35.968 35.968 38.653 -2.684 RESID 92 (N): H 8.368 8.368 7.936 0.432 RESID 93 (E): N 118.476 118.476 119.044 -0.568 RESID 93 (E): C 179.355 179.355 179.439 -0.084 RESID 93 (E): CA 58.405 58.405 59.021 -0.616 RESID 93 (E): CB 27.733 27.733 30.051 -2.318 RESID 93 (E): H 7.213 7.213 8.113 -0.900 RESID 94 (L): N 120.889 120.889 120.741 0.148 RESID 94 (L): C 178.473 178.473 179.529 -1.056 RESID 94 (L): CA 57.017 57.017 57.698 -0.681 RESID 94 (L): CB 39.930 39.930 41.965 -2.035 RESID 94 (L): H 7.446 7.446 8.024 -0.578 RESID 95 (F): N 112.902 112.902 118.994 -6.092 RESID 95 (F): C 176.586 176.586 177.206 -0.620 RESID 95 (F): CA 57.159 57.159 60.283 -3.124 RESID 95 (F): CB 38.221 38.221 38.386 -0.166 RESID 95 (F): H 6.916 6.916 8.439 -1.523 RESID 96 (R): N 123.729 123.729 118.190 5.539 RESID 96 (R): C 177.272 177.272 177.406 -0.134 RESID 96 (R): CA 59.223 59.223 58.267 0.957 RESID 96 (R): CB 28.432 28.432 30.442 -2.010 RESID 96 (R): H 7.126 7.126 7.874 -0.748 RESID 97 (D): N 116.576 116.576 116.904 -0.328 RESID 97 (D): C 175.687 175.687 176.297 -0.610 RESID 97 (D): CA 53.673 53.673 55.206 -1.533 RESID 97 (D): CB 40.045 40.045 43.255 -3.210 RESID 97 (D): H 8.644 8.644 8.009 0.635 RESID 98 (G): N 108.551 108.551 106.961 1.590 RESID 98 (G): C 172.690 172.690 172.241 0.449 RESID 98 (G): CA 43.250 43.250 45.692 -2.442 RESID 98 (G): H 7.463 7.463 7.561 -0.098 RESID 99 (V): N 120.630 120.630 115.993 4.637 RESID 99 (V): C 174.503 174.503 173.489 1.014 RESID 99 (V): CA 62.318 62.318 62.962 -0.644 RESID 99 (V): CB 30.763 30.763 32.800 -2.037 RESID 99 (V): H 8.184 8.184 7.257 0.927 RESID 100 (N): N 115.485 115.485 114.842 0.643 RESID 100 (N): C 175.239 175.239 176.415 -1.176 RESID 100 (N): CA 51.361 51.361 53.829 -2.468 RESID 100 (N): CB 38.920 38.920 37.439 1.481 RESID 100 (N): H 6.241 6.241 6.808 -0.567 RESID 101 (W): N 118.266 118.266 120.666 -2.400 RESID 101 (W): C 178.301 178.301 176.601 1.700 RESID 101 (W): CA 60.539 60.539 59.632 0.907 RESID 101 (W): CB 29.830 29.830 28.443 1.387 RESID 101 (W): H 8.409 8.409 7.857 0.552 RESID 102 (G): N 106.147 106.147 106.704 -0.557 RESID 102 (G): C 177.640 177.640 175.649 1.991 RESID 102 (G): CA 46.914 46.914 45.161 1.753 RESID 102 (G): H 8.504 8.504 7.752 0.752 RESID 103 (R): N 121.347 121.347 122.244 -0.897 RESID 103 (R): C 177.738 177.738 178.013 -0.275 RESID 103 (R): CA 57.942 57.942 57.533 0.409 RESID 103 (R): CB 30.219 30.219 29.682 0.537 RESID 103 (R): H 8.099 8.099 8.387 -0.288 RESID 104 (I): N 120.930 120.930 120.734 0.196 RESID 104 (I): C 178.197 178.197 177.302 0.895 RESID 104 (I): CA 66.535 66.535 64.339 2.196 RESID 104 (I): CB 36.045 36.045 37.691 -1.646 RESID 104 (I): H 7.690 7.690 7.632 0.058 RESID 105 (V): N 120.938 120.938 119.309 1.629 RESID 105 (V): C 177.854 177.854 177.812 0.042 RESID 105 (V): CA 67.458 67.458 66.098 1.360 RESID 105 (V): CB 30.374 30.374 30.289 0.085 RESID 105 (V): H 8.245 8.245 7.403 0.842 RESID 106 (A): N 121.165 121.165 123.259 -2.094 RESID 106 (A): C 178.284 178.284 178.891 -0.607 RESID 106 (A): CA 54.598 54.598 54.413 0.185 RESID 106 (A): CB 17.515 17.515 18.224 -0.709 RESID 106 (A): H 7.529 7.529 7.809 -0.281 RESID 107 (F): N 119.242 119.242 119.995 -0.753 RESID 107 (F): C 176.390 176.390 176.911 -0.521 RESID 107 (F): CA 60.173 60.173 59.323 0.850 RESID 107 (F): CB 37.087 37.087 38.915 -1.828 RESID 107 (F): H 7.974 7.974 8.422 -0.448 RESID 108 (F): N 120.009 120.009 117.621 2.388 RESID 108 (F): C 177.640 177.640 177.617 0.023 RESID 108 (F): CA 62.424 62.424 61.459 0.965 RESID 108 (F): CB 35.346 35.346 38.214 -2.868 RESID 108 (F): H 7.946 7.946 8.505 -0.559 RESID 109 (S): N 114.631 114.631 115.712 -1.081 RESID 109 (S): C 177.770 177.770 176.246 1.524 RESID 109 (S): CA 63.349 63.349 61.703 1.647 RESID 109 (S): H 8.424 8.424 7.588 0.836 RESID 110 (F): N 124.230 124.230 121.062 3.168 RESID 110 (F): C 176.708 176.708 178.035 -1.327 RESID 110 (F): CA 59.614 59.614 58.412 1.202 RESID 110 (F): CB 37.444 37.444 38.087 -0.643 RESID 110 (F): H 9.052 9.052 7.437 1.615 RESID 111 (G): N 105.893 105.893 107.125 -1.232 RESID 111 (G): C 176.795 176.795 176.057 0.738 RESID 111 (G): CA 47.376 47.376 46.745 0.631 RESID 111 (G): H 7.926 7.926 8.722 -0.796 RESID 112 (G): N 107.410 107.410 109.069 -1.659 RESID 112 (G): C 174.650 174.650 175.421 -0.771 RESID 112 (G): CA 47.305 47.305 46.224 1.081 RESID 112 (G): H 8.799 8.799 8.082 0.717 RESID 113 (A): N 124.313 124.313 124.984 -0.671 RESID 113 (A): C 181.300 181.300 179.516 1.784 RESID 113 (A): CA 54.527 54.527 54.494 0.033 RESID 113 (A): CB 17.483 17.483 17.377 0.106 RESID 113 (A): H 8.212 8.212 7.558 0.654 RESID 114 (L): N 118.878 118.878 119.286 -0.408 RESID 114 (L): C 180.286 180.286 179.131 1.155 RESID 114 (L): CA 56.982 56.982 57.483 -0.502 RESID 114 (L): CB 41.017 41.017 42.142 -1.125 RESID 114 (L): H 8.161 8.161 7.917 0.244 RESID 115 (C): N 119.002 119.002 118.835 0.167 RESID 115 (C): C 176.087 176.087 176.735 -0.648 RESID 115 (C): CA 63.944 63.944 63.467 0.477 RESID 115 (C): CB 25.635 25.635 27.430 -1.795 RESID 115 (C): H 8.070 8.070 7.976 0.094 RESID 116 (V): N 118.737 118.737 119.581 -0.844 RESID 116 (V): C 177.494 177.494 178.277 -0.783 RESID 116 (V): CA 66.762 66.762 66.529 0.232 RESID 116 (V): CB 30.763 30.763 31.093 -0.331 RESID 116 (V): H 7.995 7.995 7.615 0.380 RESID 117 (E): N 118.886 118.886 120.502 -1.616 RESID 117 (E): C 178.424 178.424 179.069 -0.645 RESID 117 (E): CA 58.760 58.760 59.756 -0.996 RESID 117 (E): CB 28.054 28.054 29.538 -1.484 RESID 117 (E): H 8.059 8.059 7.965 0.094 RESID 118 (S): N 113.417 113.417 116.018 -2.601 RESID 118 (S): C 175.607 175.607 176.606 -0.999 RESID 118 (S): CA 62.638 62.638 62.212 0.426 RESID 118 (S): CB 61.061 61.061 62.915 -1.854 RESID 118 (S): H 7.626 7.626 7.948 -0.322 RESID 119 (V): N 120.612 120.612 121.950 -1.338 RESID 119 (V): C 179.713 179.713 178.281 1.432 RESID 119 (V): CA 66.225 66.225 65.837 0.388 RESID 119 (V): CB 30.079 30.079 30.864 -0.785 RESID 119 (V): H 7.297 7.297 7.654 -0.357 RESID 120 (D): N 122.546 122.546 120.601 1.945 RESID 120 (D): C 178.057 178.057 177.607 0.450 RESID 120 (D): CA 56.989 56.989 56.555 0.434 RESID 120 (D): CB 39.923 39.923 41.078 -1.155 RESID 120 (D): H 8.264 8.264 7.972 0.292 RESID 121 (K): N 115.636 115.636 118.117 -2.481 RESID 121 (K): C 175.159 175.159 175.668 -0.509 RESID 121 (K): CA 55.260 55.260 56.547 -1.288 RESID 121 (K): CB 30.775 30.775 32.935 -2.160 RESID 121 (K): H 7.558 7.558 7.440 0.118 RESID 122 (E): N 113.915 113.915 113.708 0.207 RESID 122 (E): C 176.109 176.109 176.483 -0.374 RESID 122 (E): CA 57.307 57.307 58.102 -0.795 RESID 122 (E): CB 25.332 25.332 27.253 -1.921 RESID 122 (E): H 7.826 7.826 7.842 -0.016 RESID 124 (Q): N 119.233 119.233 120.483 -1.250 RESID 124 (Q): C 177.640 177.640 177.053 0.587 RESID 124 (Q): CA 59.472 59.472 58.647 0.825 RESID 124 (Q): CB 26.490 26.490 27.517 -1.028 RESID 124 (Q): H 8.626 8.626 8.483 0.143 RESID 125 (V): N 117.011 117.011 116.232 0.779 RESID 125 (V): C 175.826 175.826 176.923 -1.097 RESID 125 (V): CA 63.136 63.136 64.641 -1.505 RESID 125 (V): CB 30.297 30.297 30.534 -0.237 RESID 125 (V): H 7.870 7.870 7.766 0.104 RESID 126 (L): N 117.058 117.058 117.101 -0.043 RESID 126 (L): C 178.096 178.096 178.686 -0.590 RESID 126 (L): CA 55.085 55.085 57.026 -1.940 RESID 126 (L): CB 40.273 40.273 40.899 -0.626 RESID 126 (L): H 7.747 7.747 7.602 0.145 RESID 127 (V): N 119.457 119.457 121.355 -1.898 RESID 127 (V): C 177.150 177.150 178.120 -0.970 RESID 127 (V): CA 67.156 67.156 66.499 0.657 RESID 127 (V): CB 29.753 29.753 30.176 -0.423 RESID 127 (V): H 7.306 7.306 8.299 -0.993 RESID 128 (S): N 110.647 110.647 114.488 -3.841 RESID 128 (S): C 177.222 177.222 176.766 0.456 RESID 128 (S): CA 60.752 60.752 61.603 -0.851 RESID 128 (S): CB 61.605 61.605 62.861 -1.256 RESID 128 (S): H 8.237 8.237 8.030 0.207 RESID 129 (R): N 123.100 123.100 121.208 1.892 RESID 129 (R): C 175.802 175.802 178.634 -2.832 RESID 129 (R): CA 58.227 58.227 58.214 0.013 RESID 129 (R): CB 28.199 28.199 29.636 -1.437 RESID 129 (R): H 6.564 6.564 8.069 -1.505 RESID 130 (I): N 118.182 118.182 117.061 1.121 RESID 130 (I): C 178.156 178.156 177.686 0.470 RESID 130 (I): CA 64.346 64.346 64.716 -0.370 RESID 130 (I): CB 36.682 36.682 37.380 -0.698 RESID 130 (I): H 7.955 7.955 8.047 -0.092 RESID 131 (A): N 119.029 119.029 122.207 -3.178 RESID 131 (A): C 179.593 179.593 179.263 0.330 RESID 131 (A): CA 54.598 54.598 55.033 -0.435 RESID 131 (A): CB 17.388 17.388 18.194 -0.806 RESID 131 (A): H 7.582 7.582 8.700 -1.118 RESID 132 (A): N 120.336 120.336 122.405 -2.069 RESID 132 (A): C 181.095 181.095 179.671 1.424 RESID 132 (A): CA 54.598 54.598 55.245 -0.647 RESID 132 (A): CB 16.701 16.701 18.623 -1.922 RESID 132 (A): H 7.224 7.224 8.085 -0.861 RESID 133 (W): N 121.194 121.194 118.821 2.373 RESID 133 (W): C 179.698 179.698 178.294 1.404 RESID 133 (W): CA 57.302 57.302 60.308 -3.006 RESID 133 (W): CB 27.655 27.655 29.236 -1.581 RESID 133 (W): H 8.925 8.925 8.368 0.557 RESID 134 (M): N 116.987 116.987 119.543 -2.556 RESID 134 (M): C 178.277 178.277 178.078 0.199 RESID 134 (M): CA 59.578 59.578 59.418 0.160 RESID 134 (M): CB 33.559 33.559 32.861 0.698 RESID 134 (M): H 8.863 8.863 8.220 0.643 RESID 135 (A): N 120.523 120.523 120.925 -0.402 RESID 135 (A): C 179.298 179.298 179.402 -0.104 RESID 135 (A): CA 55.433 55.433 55.124 0.308 RESID 135 (A): CB 16.637 16.637 18.393 -1.756 RESID 135 (A): H 8.152 8.152 8.566 -0.414 RESID 136 (T): N 116.715 116.715 117.462 -0.747 RESID 136 (T): C 175.106 175.106 176.411 -1.305 RESID 136 (T): CA 66.729 66.729 67.549 -0.820 RESID 136 (T): CB 68.441 68.441 68.985 -0.544 RESID 136 (T): H 8.532 8.532 8.225 0.307 RESID 137 (Y): N 123.204 123.204 120.781 2.423 RESID 137 (Y): C 179.592 179.592 177.850 1.742 RESID 137 (Y): CA 63.065 63.065 60.346 2.719 RESID 137 (Y): CB 37.988 37.988 37.604 0.384 RESID 137 (Y): H 8.809 8.809 8.127 0.682 RESID 138 (L): N 119.247 119.247 120.658 -1.411 RESID 138 (L): C 178.385 178.385 178.401 -0.016 RESID 138 (L): CA 58.938 58.938 58.295 0.643 RESID 138 (L): CB 41.708 41.708 41.479 0.229 RESID 138 (L): H 8.742 8.742 7.876 0.866 RESID 139 (N): N 117.122 117.122 116.051 1.071 RESID 139 (N): C 176.417 176.417 177.774 -1.357 RESID 139 (N): CA 56.448 56.448 55.184 1.264 RESID 139 (N): CB 38.652 38.652 38.290 0.362 RESID 139 (N): H 8.307 8.307 7.922 0.385 RESID 140 (D): N 115.394 115.394 119.964 -4.570 RESID 140 (D): C 177.919 177.919 177.263 0.656 RESID 140 (D): CA 55.953 55.953 56.853 -0.900 RESID 140 (D): CB 39.386 39.386 40.939 -1.553 RESID 140 (D): H 8.439 8.439 8.475 -0.036 RESID 141 (H): N 111.695 111.695 110.744 0.951 RESID 141 (H): C 175.949 175.949 175.366 0.583 RESID 141 (H): CA 56.057 56.057 56.049 0.008 RESID 141 (H): CB 29.908 29.908 31.160 -1.252 RESID 141 (H): H 8.043 8.043 7.218 0.825 RESID 142 (L): N 117.054 117.054 122.971 -5.917 RESID 142 (L): C 176.530 176.530 177.680 -1.150 RESID 142 (L): CA 55.309 55.309 56.861 -1.552 RESID 142 (L): CB 42.338 42.338 41.681 0.657 RESID 142 (L): H 7.198 7.198 7.576 -0.378 RESID 143 (E): N 121.335 121.335 120.391 0.944 RESID 143 (E): C 173.964 173.964 175.410 -1.446 RESID 143 (E): CA 60.254 60.254 60.808 -0.554 RESID 143 (E): CB 26.257 26.257 28.294 -2.037 RESID 143 (E): H 8.565 8.565 8.057 0.508 RESID 145 (W): N 117.973 117.973 120.009 -2.036 RESID 145 (W): C 179.526 179.526 177.904 1.622 RESID 145 (W): CA 61.606 61.606 60.701 0.905 RESID 145 (W): CB 27.888 27.888 29.537 -1.649 RESID 145 (W): H 7.078 7.078 7.921 -0.843 RESID 146 (I): N 122.101 122.101 111.086 11.015 RESID 146 (I): C 179.110 179.110 177.576 1.534 RESID 146 (I): CA 65.334 65.334 61.314 4.020 RESID 146 (I): CB 36.822 36.822 37.777 -0.955 RESID 146 (I): H 8.389 8.389 7.547 0.842 RESID 147 (Q): N 116.344 116.344 121.230 -4.886 RESID 147 (Q): C 179.526 179.526 177.724 1.802 RESID 147 (Q): CA 58.013 58.013 58.913 -0.899 RESID 147 (Q): CB 26.723 26.723 27.796 -1.073 RESID 147 (Q): H 8.376 8.376 8.148 0.228 RESID 148 (E): N 118.913 118.913 120.065 -1.152 RESID 148 (E): C 176.880 176.880 177.386 -0.506 RESID 148 (E): CA 57.373 57.373 60.381 -3.008 RESID 148 (E): CB 28.432 28.432 29.535 -1.103 RESID 148 (E): H 7.504 7.504 8.097 -0.593 RESID 149 (N): N 116.616 116.616 112.383 4.233 RESID 149 (N): C 173.964 173.964 176.987 -3.023 RESID 149 (N): CA 53.246 53.246 53.604 -0.358 RESID 149 (N): CB 37.133 37.133 39.162 -2.029 RESID 149 (N): H 7.070 7.070 8.125 -1.055 RESID 150 (G): N 104.750 104.750 108.381 -3.631 RESID 150 (G): C 176.022 176.022 174.005 2.017 RESID 150 (G): CA 45.242 45.242 45.543 -0.301 RESID 150 (G): H 7.313 7.313 8.141 -0.828 RESID 151 (G): N 108.385 108.385 107.355 1.030 RESID 151 (G): C 173.449 173.449 175.621 -2.172 RESID 151 (G): CA 44.032 44.032 45.469 -1.437 RESID 151 (G): H 8.452 8.452 7.439 1.013 RESID 152 (W): N 118.092 118.092 122.145 -4.053 RESID 152 (W): C 178.571 178.571 178.012 0.559 RESID 152 (W): CA 60.077 60.077 60.030 0.047 RESID 152 (W): CB 28.588 28.588 29.424 -0.837 RESID 152 (W): H 8.644 8.644 9.144 -0.500 RESID 153 (D): N 117.758 117.758 118.266 -0.508 RESID 153 (D): C 179.796 179.796 178.632 1.164 RESID 153 (D): CA 57.302 57.302 57.452 -0.150 RESID 153 (D): CB 39.231 39.231 41.195 -1.964 RESID 153 (D): H 8.827 8.827 8.205 0.622 RESID 154 (T): N 116.817 116.817 117.546 -0.729 RESID 154 (T): C 175.352 175.352 176.397 -1.045 RESID 154 (T): CA 65.910 65.910 66.565 -0.655 RESID 154 (T): CB 67.712 67.712 69.123 -1.411 RESID 154 (T): H 7.494 7.494 7.689 -0.195 RESID 155 (F): N 122.196 122.196 121.499 0.697 RESID 155 (F): C 176.831 176.831 177.698 -0.867 RESID 155 (F): CA 61.286 61.286 60.904 0.382 RESID 155 (F): CB 36.667 36.667 38.449 -1.782 RESID 155 (F): H 6.477 6.477 8.904 -2.427 RESID 156 (V): N 117.387 117.387 118.276 -0.889 RESID 156 (V): C 178.497 178.497 177.567 0.930 RESID 156 (V): CA 66.231 66.231 65.849 0.382 RESID 156 (V): CB 30.685 30.685 31.024 -0.339 RESID 156 (V): H 7.788 7.788 8.093 -0.305 RESID 157 (E): N 119.876 119.876 120.161 -0.285 RESID 157 (E): C 178.399 178.399 178.093 0.306 RESID 157 (E): CA 58.760 58.760 58.848 -0.088 RESID 157 (E): CB 28.277 28.277 30.368 -2.091 RESID 157 (E): H 7.409 7.409 7.962 -0.553 RESID 158 (L): N 117.194 117.194 118.371 -1.177 RESID 158 (L): C 178.595 178.595 176.569 2.026 RESID 158 (L): CA 56.377 56.377 54.938 1.439 RESID 158 (L): CB 42.571 42.571 42.563 0.008 RESID 158 (L): H 7.584 7.584 7.976 -0.392 RESID 159 (Y): N 115.549 115.549 117.681 -2.132 RESID 159 (Y): C 177.032 177.032 175.553 1.479 RESID 159 (Y): CA 59.116 59.116 59.448 -0.332 RESID 159 (Y): CB 37.599 37.599 36.092 1.507 RESID 159 (Y): H 8.099 8.099 7.510 0.589 RESID 160 (G): N 108.334 108.334 105.799 2.535 RESID 160 (G): C 173.973 173.973 172.940 1.033 RESID 160 (G): CA 45.064 45.064 44.952 0.112 RESID 160 (G): H 8.020 8.020 8.035 -0.015 RESID 161 (N): N 118.189 118.189 116.915 1.274 RESID 161 (N): C 175.513 175.513 173.377 2.136 RESID 161 (N): CA 53.104 53.104 54.693 -1.589 RESID 161 (N): CB 38.203 38.203 37.420 0.783 RESID 161 (N): H 8.327 8.327 8.452 -0.125 RESID 162 (N): N 119.022 119.022 115.173 3.849 RESID 162 (N): C 175.690 175.690 173.470 2.220 RESID 162 (N): CA 53.424 53.424 52.794 0.630 RESID 162 (N): CB 38.203 38.203 39.494 -1.291 RESID 162 (N): H 8.363 8.363 7.658 0.705 RESID 163 (A): N 123.275 123.275 123.888 -0.613 RESID 163 (A): C 178.598 178.598 177.862 0.736 RESID 163 (A): CA 53.238 53.238 52.475 0.763 RESID 163 (A): CB 17.611 17.611 19.546 -1.935 RESID 163 (A): H 8.103 8.103 8.331 -0.228 RESID 164 (A): N 121.521 121.521 122.104 -0.583 RESID 164 (A): C 178.642 178.642 180.048 -1.406 RESID 164 (A): CA 52.584 52.584 54.541 -1.957 RESID 164 (A): CB 17.819 17.819 18.517 -0.698 RESID 164 (A): H 8.053 8.053 8.278 -0.225 RESID 165 (A): N 122.101 122.101 120.725 1.376 RESID 165 (A): C 179.124 179.124 178.807 0.317 RESID 165 (A): CA 53.139 53.139 54.170 -1.031 RESID 165 (A): CB 17.978 17.978 18.150 -0.172 RESID 165 (A): H 7.949 7.949 7.904 0.045 RESID 166 (E): N 118.381 118.381 117.954 0.427 RESID 166 (E): C 177.664 177.664 177.105 0.559 RESID 166 (E): CA 57.088 57.088 55.906 1.182 RESID 166 (E): CB 28.354 28.354 28.368 -0.014 RESID 166 (E): H 8.202 8.202 8.240 -0.038 RESID 167 (S): N 115.193 115.193 115.762 -0.569 RESID 167 (S): C 175.312 175.312 175.594 -0.282 RESID 167 (S): CA 58.831 58.831 61.518 -2.687 RESID 167 (S): CB 62.537 62.537 62.924 -0.387 RESID 167 (S): H 8.029 8.029 7.907 0.122 RESID 168 (R): N 121.696 121.696 120.466 1.230 RESID 168 (R): C 176.880 176.880 176.126 0.754 RESID 168 (R): CA 56.163 56.163 56.703 -0.540 RESID 168 (R): CB 29.209 29.209 30.547 -1.338 RESID 168 (R): H 7.967 7.967 7.867 0.100 RESID 169 (K): N 120.917 120.917 118.603 2.314 RESID 169 (K): C 177.640 177.640 175.604 2.036 RESID 169 (K): CA 56.697 56.697 56.703 -0.006 RESID 169 (K): CB 31.462 31.462 31.538 -0.076 RESID 169 (K): H 8.011 8.011 7.943 0.068 RESID 170 (G): N 109.155 109.155 112.763 -3.608 RESID 170 (G): C 174.479 174.479 173.005 1.474 RESID 170 (G): CA 45.064 45.064 44.836 0.229 RESID 170 (G): H 8.329 8.329 8.455 -0.126 RESID 171 (Q): N 119.292 119.292 121.338 -2.046 RESID 171 (Q): C 176.463 176.463 175.859 0.604 RESID 171 (Q): CA 55.666 55.666 55.229 0.437 RESID 171 (Q): CB 28.199 28.199 31.525 -3.326 RESID 171 (Q): H 8.035 8.035 8.554 -0.519 RESID 172 (E): N 121.703 121.703 119.542 2.161 RESID 172 (E): C 176.414 176.414 174.769 1.645 RESID 172 (E): CA 56.341 56.341 55.839 0.502 RESID 172 (E): CB 28.821 28.821 30.615 -1.794 RESID 172 (E): H 8.405 8.405 8.691 -0.286 RESID 173 (R): N 121.852 121.852 119.995 1.857 RESID 173 (R): C 176.365 176.365 175.361 1.004 RESID 173 (R): CA 56.199 56.199 55.685 0.514 RESID 173 (R): CB 29.131 29.131 31.518 -2.387 RESID 173 (R): H 8.335 8.335 8.361 -0.026 RESID 174 (L): N 122.640 122.640 120.647 1.993 RESID 174 (L): C 176.523 176.523 175.868 0.655 RESID 174 (L): CA 54.768 54.768 55.617 -0.849 RESID 174 (L): CB 40.784 40.784 41.857 -1.073 RESID 174 (L): H 8.082 8.082 8.402 -0.320 RESID 175 (E): N 125.909 125.909 119.940 5.969 RESID 175 (E): C 181.029 181.029 174.721 6.308 RESID 175 (E): CA 57.398 57.398 55.711 1.687 RESID 175 (E): CB 30.050 30.050 31.474 -1.424 RESID 175 (E): H 7.785 7.785 8.497 -0.712 N HA C CA CB H RESID 5 (M): 2.055 ----- -1.395 -3.017 -0.639 0.110 RESID 6 (S): 0.060 ----- -1.014 -3.083 0.030 -0.433 RESID 7 (Q): 0.100 ----- -1.968 -2.592 -0.668 0.538 RESID 8 (S): -0.186 ----- -0.018 -2.199 -0.784 0.546 RESID 9 (N): 1.376 ----- 0.141 -0.908 -1.829 -0.138 RESID 10 (R): -1.159 ----- -0.692 -0.493 -2.210 -0.569 RESID 11 (E): -2.449 ----- 0.866 -0.280 -1.463 -0.487 RESID 12 (L): -1.210 ----- 0.057 -0.579 -1.119 -0.303 RESID 13 (V): -0.995 ----- -1.098 0.679 0.016 -0.114 RESID 14 (V): -3.740 ----- 0.820 -0.484 -1.163 0.047 RESID 15 (D): -1.033 ----- -0.787 1.041 1.308 -0.750 RESID 16 (F): -1.281 ----- 0.758 1.091 0.032 0.308 RESID 17 (L): -2.202 ----- 0.652 -0.212 -1.639 0.623 RESID 18 (S): -1.493 ----- 1.280 0.570 -0.145 0.077 RESID 19 (Y): 0.809 ----- 1.226 -1.797 -1.537 -0.542 RESID 20 (K): 0.918 ----- 1.627 -3.287 -3.997 0.408 RESID 21 (L): -2.381 ----- 1.270 0.356 -2.243 0.636 RESID 22 (S): 2.745 ----- 3.194 -0.124 ----- 0.582 RESID 23 (Q): 0.658 ----- -0.166 -0.086 -0.632 -0.638 RESID 24 (K): -1.239 ----- -0.921 -2.758 -1.836 -0.521 RESID 25 (G): 0.433 ----- 0.465 0.034 ----- -0.281 RESID 26 (Y): -0.460 ----- 1.068 -1.246 -0.123 0.093 RESID 27 (S): -3.083 ----- -1.103 0.135 -1.511 0.313 RESID 28 (W): 4.691 ----- -1.450 1.194 1.468 0.044 RESID 29 (S): -4.069 ----- -0.351 -1.024 -0.396 0.494 RESID 30 (Q): 1.055 ----- 0.397 0.522 -1.517 -0.391 RESID 31 (F): 2.242 ----- 0.077 -3.206 3.099 -0.435 RESID 32 (S): -0.702 ----- 0.788 -1.262 -0.985 -1.028 RESID 33 (D): 1.124 ----- 1.410 -0.986 -2.117 -0.288 RESID 34 (V): 0.310 ----- 1.966 -0.948 -0.695 0.022 RESID 35 (E): 3.897 ----- 1.558 -1.014 0.121 0.236 RESID 36 (E): 0.432 ----- 1.283 0.028 -1.309 0.290 RESID 37 (N): -4.984 ----- 0.473 -0.371 0.283 -0.252 RESID 38 (R): 0.778 ----- 1.421 -0.874 -3.369 0.398 RESID 39 (T): 1.217 ----- 0.388 -1.250 -0.107 -0.272 RESID 40 (E): 3.920 ----- 1.270 -1.451 -0.973 -0.302 RESID 41 (A): 3.577 ----- 0.862 -1.060 -3.348 0.303 RESID 43 (E): -2.856 ----- 1.921 -0.238 -1.299 -0.091 RESID 44 (G): -0.177 ----- -0.189 -0.133 ----- 0.386 RESID 45 (T): -1.840 ----- 0.468 -2.233 0.215 -0.324 RESID 46 (E): 3.160 ----- 0.846 0.881 -2.349 0.917 RESID 47 (S): 1.453 ----- 0.928 -0.520 -0.263 0.121 RESID 48 (E): 3.998 ----- 0.295 -0.104 -1.350 -0.181 RESID 49 (A): -3.384 ----- 1.605 -0.950 -0.665 -0.297 RESID 50 (V): -0.030 ----- -1.124 -0.175 -0.549 -0.540 RESID 51 (K): -3.544 ----- 0.159 -0.984 -1.301 -0.379 RESID 52 (Q): -2.204 ----- -0.801 -0.315 -2.272 -0.543 RESID 53 (A): -2.334 ----- 1.477 -0.157 -1.311 -0.493 RESID 54 (L): 2.889 ----- 1.125 1.443 -2.043 0.531 RESID 55 (R): -2.866 ----- 0.181 0.503 -1.239 -0.533 RESID 56 (E): -2.322 ----- 1.594 -1.159 -0.932 -0.842 RESID 57 (A): 1.706 ----- 2.482 0.018 0.105 1.060 RESID 58 (G): 1.768 ----- -0.501 -0.204 ----- 0.592 RESID 59 (D): 0.189 ----- 0.540 -0.038 -2.182 -0.183 RESID 60 (E): 0.514 ----- -0.266 -0.326 -1.615 0.279 RESID 61 (F): 1.562 ----- -0.856 -0.350 -0.909 0.323 RESID 62 (E): -3.169 ----- 0.001 -0.491 -1.033 -0.609 RESID 63 (L): -2.853 ----- 0.434 -0.077 -1.053 -0.412 RESID 64 (R): -0.727 ----- 1.101 0.369 -2.109 0.194 RESID 65 (Y): -1.494 ----- 1.182 -0.988 -3.166 0.157 RESID 66 (R): -1.105 ----- 1.860 1.608 -1.786 -1.192 RESID 67 (R): -2.206 ----- -0.348 -1.716 -1.715 0.065 RESID 68 (A): -0.505 ----- 1.020 -0.681 -0.446 -0.977 RESID 69 (F): -2.286 ----- 0.786 -1.205 -1.343 -0.307 RESID 70 (S): 1.283 ----- 1.288 -1.246 -0.572 0.006 RESID 71 (D): -2.008 ----- 0.082 -0.856 -1.534 0.792 RESID 72 (L): -0.225 ----- 1.041 -0.595 -0.900 -0.581 RESID 73 (T): -4.012 ----- 1.607 -0.256 -0.445 0.300 RESID 74 (S): 1.032 ----- -0.634 0.023 -0.914 -0.425 RESID 75 (Q): -1.899 ----- -0.897 -0.797 -1.082 0.118 RESID 76 (L): -1.018 ----- -1.940 -0.471 -1.574 -0.463 RESID 77 (H): 4.051 ----- -0.013 -1.109 -1.320 0.234 RESID 78 (I): -2.988 ----- -1.771 -1.382 -0.267 0.049 RESID 79 (T): -3.068 ----- 1.367 2.973 -0.794 0.356 RESID 84 (Y): 2.164 ----- -0.729 -0.377 -0.745 0.475 RESID 85 (Q): -5.190 ----- -0.182 -0.087 -1.079 0.697 RESID 86 (S): -1.984 ----- 1.698 0.691 0.172 -0.245 RESID 88 (E): 1.126 ----- -2.074 -0.803 -0.511 -0.268 RESID 89 (Q): -4.422 ----- -0.016 -0.441 -1.518 -0.200 RESID 90 (V): 1.637 ----- 0.118 -0.177 -0.014 -1.328 RESID 91 (V): 1.140 ----- 0.533 -0.176 -0.135 0.313 RESID 92 (N): -1.109 ----- 2.049 -1.062 -2.684 0.432 RESID 93 (E): -0.568 ----- -0.084 -0.616 -2.318 -0.900 RESID 94 (L): 0.148 ----- -1.056 -0.681 -2.035 -0.578 RESID 95 (F): -6.092 ----- -0.620 -3.124 -0.166 -1.523 RESID 96 (R): 5.539 ----- -0.134 0.957 -2.010 -0.748 RESID 97 (D): -0.328 ----- -0.610 -1.533 -3.210 0.635 RESID 98 (G): 1.590 ----- 0.449 -2.442 ----- -0.098 RESID 99 (V): 4.637 ----- 1.014 -0.644 -2.037 0.927 RESID 100 (N): 0.643 ----- -1.176 -2.468 1.481 -0.567 RESID 101 (W): -2.400 ----- 1.700 0.907 1.387 0.552 RESID 102 (G): -0.557 ----- 1.991 1.753 ----- 0.752 RESID 103 (R): -0.897 ----- -0.275 0.409 0.537 -0.288 RESID 104 (I): 0.196 ----- 0.895 2.196 -1.646 0.058 RESID 105 (V): 1.629 ----- 0.042 1.360 0.085 0.842 RESID 106 (A): -2.094 ----- -0.607 0.185 -0.709 -0.281 RESID 107 (F): -0.753 ----- -0.521 0.850 -1.828 -0.448 RESID 108 (F): 2.388 ----- 0.023 0.965 -2.868 -0.559 RESID 109 (S): -1.081 ----- 1.524 1.647 ----- 0.836 RESID 110 (F): 3.168 ----- -1.327 1.202 -0.643 1.615 RESID 111 (G): -1.232 ----- 0.738 0.631 ----- -0.796 RESID 112 (G): -1.659 ----- -0.771 1.081 ----- 0.717 RESID 113 (A): -0.671 ----- 1.784 0.033 0.106 0.654 RESID 114 (L): -0.408 ----- 1.155 -0.502 -1.125 0.244 RESID 115 (C): 0.167 ----- -0.648 0.477 -1.795 0.094 RESID 116 (V): -0.844 ----- -0.783 0.232 -0.331 0.380 RESID 117 (E): -1.616 ----- -0.645 -0.996 -1.484 0.094 RESID 118 (S): -2.601 ----- -0.999 0.426 -1.854 -0.322 RESID 119 (V): -1.338 ----- 1.432 0.388 -0.785 -0.357 RESID 120 (D): 1.945 ----- 0.450 0.434 -1.155 0.292 RESID 121 (K): -2.481 ----- -0.509 -1.288 -2.160 0.118 RESID 122 (E): 0.207 ----- -0.374 -0.795 -1.921 -0.016 RESID 124 (Q): -1.250 ----- 0.587 0.825 -1.028 0.143 RESID 125 (V): 0.779 ----- -1.097 -1.505 -0.237 0.104 RESID 126 (L): -0.043 ----- -0.590 -1.940 -0.626 0.145 RESID 127 (V): -1.898 ----- -0.970 0.657 -0.423 -0.993 RESID 128 (S): -3.841 ----- 0.456 -0.851 -1.256 0.207 RESID 129 (R): 1.892 ----- -2.832 0.013 -1.437 -1.505 RESID 130 (I): 1.121 ----- 0.470 -0.370 -0.698 -0.092 RESID 131 (A): -3.178 ----- 0.330 -0.435 -0.806 -1.118 RESID 132 (A): -2.069 ----- 1.424 -0.647 -1.922 -0.861 RESID 133 (W): 2.373 ----- 1.404 -3.006 -1.581 0.557 RESID 134 (M): -2.556 ----- 0.199 0.160 0.698 0.643 RESID 135 (A): -0.402 ----- -0.104 0.308 -1.756 -0.414 RESID 136 (T): -0.747 ----- -1.305 -0.820 -0.544 0.307 RESID 137 (Y): 2.423 ----- 1.742 2.719 0.384 0.682 RESID 138 (L): -1.411 ----- -0.016 0.643 0.229 0.866 RESID 139 (N): 1.071 ----- -1.357 1.264 0.362 0.385 RESID 140 (D): -4.570 ----- 0.656 -0.900 -1.553 -0.036 RESID 141 (H): 0.951 ----- 0.583 0.008 -1.252 0.825 RESID 142 (L): -5.917 ----- -1.150 -1.552 0.657 -0.378 RESID 143 (E): 0.944 ----- -1.446 -0.554 -2.037 0.508 RESID 145 (W): -2.036 ----- 1.622 0.905 -1.649 -0.843 RESID 146 (I): 11.015 ----- 1.534 4.020 -0.955 0.842 RESID 147 (Q): -4.886 ----- 1.802 -0.899 -1.073 0.228 RESID 148 (E): -1.152 ----- -0.506 -3.008 -1.103 -0.593 RESID 149 (N): 4.233 ----- -3.023 -0.358 -2.029 -1.055 RESID 150 (G): -3.631 ----- 2.017 -0.301 ----- -0.828 RESID 151 (G): 1.030 ----- -2.172 -1.437 ----- 1.013 RESID 152 (W): -4.053 ----- 0.559 0.047 -0.837 -0.500 RESID 153 (D): -0.508 ----- 1.164 -0.150 -1.964 0.622 RESID 154 (T): -0.729 ----- -1.045 -0.655 -1.411 -0.195 RESID 155 (F): 0.697 ----- -0.867 0.382 -1.782 -2.427 RESID 156 (V): -0.889 ----- 0.930 0.382 -0.339 -0.305 RESID 157 (E): -0.285 ----- 0.306 -0.088 -2.091 -0.553 RESID 158 (L): -1.177 ----- 2.026 1.439 0.008 -0.392 RESID 159 (Y): -2.132 ----- 1.479 -0.332 1.507 0.589 RESID 160 (G): 2.535 ----- 1.033 0.112 ----- -0.015 RESID 161 (N): 1.274 ----- 2.136 -1.589 0.783 -0.125 RESID 162 (N): 3.849 ----- 2.220 0.630 -1.291 0.705 RESID 163 (A): -0.613 ----- 0.736 0.763 -1.935 -0.228 RESID 164 (A): -0.583 ----- -1.406 -1.957 -0.698 -0.225 RESID 165 (A): 1.376 ----- 0.317 -1.031 -0.172 0.045 RESID 166 (E): 0.427 ----- 0.559 1.182 -0.014 -0.038 RESID 167 (S): -0.569 ----- -0.282 -2.687 -0.387 0.122 RESID 168 (R): 1.230 ----- 0.754 -0.540 -1.338 0.100 RESID 169 (K): 2.314 ----- 2.036 -0.006 -0.076 0.068 RESID 170 (G): -3.608 ----- 1.474 0.229 ----- -0.126 RESID 171 (Q): -2.046 ----- 0.604 0.437 -3.326 -0.519 RESID 172 (E): 2.161 ----- 1.645 0.502 -1.794 -0.286 RESID 173 (R): 1.857 ----- 1.004 0.514 -2.387 -0.026 RESID 174 (L): 1.993 ----- 0.655 -0.849 -1.073 -0.320 RESID 175 (E): 5.969 ----- 6.308 1.687 -1.424 -0.712 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 164 Average Difference: 0.260 +/- 2.488 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: 1.275 ppm Count: 164 Average Difference: -0.337 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 164 Average Difference: 0.337 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 151 Average Difference: 1.014 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 164 Average Difference: 0.060 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.353 0.433 RESID 4 (A): C 178.272 178.272 178.657 -0.385 RESID 4 (A): CA 52.566 52.566 54.663 -2.097 RESID 4 (A): CB 18.234 18.234 18.738 -0.504 RESID 4 (A): H 8.414 8.414 8.561 -0.147 RESID 5 (M): N 119.681 119.681 118.561 1.120 RESID 5 (M): C 176.929 176.929 176.744 0.185 RESID 5 (M): CA 55.594 55.594 54.422 1.172 RESID 5 (M): CB 31.540 31.540 32.032 -0.492 RESID 5 (M): H 8.336 8.336 8.200 0.136 RESID 6 (S): N 116.162 116.162 116.882 -0.720 RESID 6 (S): C 175.924 175.924 175.876 0.048 RESID 6 (S): CA 59.009 59.009 61.177 -2.168 RESID 6 (S): CB 62.537 62.537 63.280 -0.743 RESID 6 (S): H 8.272 8.272 7.745 0.527 RESID 7 (Q): N 122.263 122.263 121.109 1.154 RESID 7 (Q): C 177.027 177.027 178.315 -1.288 RESID 7 (Q): CA 56.270 56.270 58.366 -2.096 RESID 7 (Q): CB 27.739 27.739 27.436 0.303 RESID 7 (Q): H 8.314 8.314 8.448 -0.134 RESID 8 (S): N 116.625 116.625 115.837 0.788 RESID 8 (S): C 176.457 176.457 176.479 -0.022 RESID 8 (S): CA 59.650 59.650 61.227 -1.577 RESID 8 (S): CB 62.226 62.226 62.773 -0.547 RESID 8 (S): H 8.333 8.333 8.070 0.263 RESID 9 (N): N 121.307 121.307 118.983 2.324 RESID 9 (N): C 177.419 177.419 177.431 -0.012 RESID 9 (N): CA 55.487 55.487 55.639 -0.152 RESID 9 (N): CB 37.133 37.133 38.124 -0.991 RESID 9 (N): H 8.611 8.611 7.785 0.826 RESID 10 (R): N 119.830 119.830 120.964 -1.134 RESID 10 (R): C 177.615 177.615 178.443 -0.828 RESID 10 (R): CA 59.258 59.258 59.736 -0.478 RESID 10 (R): CB 28.199 28.199 30.402 -2.203 RESID 10 (R): H 7.996 7.996 8.690 -0.694 RESID 11 (E): N 117.270 117.270 120.157 -2.887 RESID 11 (E): C 179.649 179.649 178.950 0.699 RESID 11 (E): CA 59.009 59.009 59.178 -0.170 RESID 11 (E): CB 28.121 28.121 29.110 -0.989 RESID 11 (E): H 7.885 7.885 8.114 -0.229 RESID 12 (L): N 119.900 119.900 120.932 -1.032 RESID 12 (L): C 178.473 178.473 179.145 -0.672 RESID 12 (L): CA 57.693 57.693 58.205 -0.512 RESID 12 (L): CB 40.629 40.629 41.044 -0.415 RESID 12 (L): H 7.691 7.691 7.972 -0.281 RESID 13 (V): N 117.320 117.320 119.431 -2.111 RESID 13 (V): C 177.272 177.272 177.854 -0.582 RESID 13 (V): CA 67.156 67.156 65.718 1.438 RESID 13 (V): CB 31.229 31.229 31.662 -0.433 RESID 13 (V): H 7.629 7.629 7.754 -0.125 RESID 14 (V): N 116.659 116.659 120.011 -3.352 RESID 14 (V): C 178.718 178.718 177.695 1.023 RESID 14 (V): CA 66.516 66.516 66.878 -0.362 RESID 14 (V): CB 30.374 30.374 31.558 -1.184 RESID 14 (V): H 8.210 8.210 7.775 0.435 RESID 15 (D): N 120.374 120.374 121.379 -1.005 RESID 15 (D): C 177.557 177.557 177.801 -0.244 RESID 15 (D): CA 58.476 58.476 57.804 0.672 RESID 15 (D): CB 42.553 42.553 41.118 1.435 RESID 15 (D): H 7.967 7.967 8.574 -0.607 RESID 16 (F): N 119.864 119.864 121.155 -1.291 RESID 16 (F): C 178.252 178.252 177.178 1.074 RESID 16 (F): CA 62.780 62.780 61.677 1.103 RESID 16 (F): CB 39.060 39.060 38.947 0.113 RESID 16 (F): H 8.228 8.228 7.840 0.388 RESID 17 (L): N 116.312 116.312 119.176 -2.864 RESID 17 (L): C 179.649 179.649 178.959 0.690 RESID 17 (L): CA 57.764 57.764 57.918 -0.154 RESID 17 (L): CB 40.085 40.085 41.636 -1.551 RESID 17 (L): H 8.766 8.766 8.152 0.614 RESID 18 (S): N 113.715 113.715 114.745 -1.030 RESID 18 (S): C 177.362 177.362 176.215 1.147 RESID 18 (S): CA 61.948 61.948 61.127 0.821 RESID 18 (S): CB 63.003 63.003 62.975 0.028 RESID 18 (S): H 8.384 8.384 8.413 -0.029 RESID 19 (Y): N 124.570 124.570 121.433 3.137 RESID 19 (Y): C 178.415 178.415 177.743 0.672 RESID 19 (Y): CA 59.764 59.764 61.428 -1.664 RESID 19 (Y): CB 37.016 37.016 38.168 -1.152 RESID 19 (Y): H 8.155 8.155 8.774 -0.619 RESID 20 (K): N 119.739 119.739 119.826 -0.087 RESID 20 (K): C 180.456 180.456 179.071 1.385 RESID 20 (K): CA 56.488 56.488 58.225 -1.737 RESID 20 (K): CB 28.159 28.159 31.698 -3.539 RESID 20 (K): H 8.224 8.224 7.959 0.265 RESID 21 (L): N 118.092 118.092 120.719 -2.627 RESID 21 (L): C 179.989 179.989 178.569 1.420 RESID 21 (L): CA 58.126 58.126 58.712 -0.586 RESID 21 (L): CB 39.608 39.608 41.913 -2.305 RESID 21 (L): H 8.586 8.586 7.923 0.663 RESID 22 (S): N 117.304 117.304 113.198 4.106 RESID 22 (S): C 180.152 180.152 177.116 3.036 RESID 22 (S): CA 61.287 61.287 61.623 -0.336 RESID 22 (S): H 8.266 8.266 7.482 0.784 RESID 23 (Q): N 122.497 122.497 121.096 1.401 RESID 23 (Q): C 177.297 177.297 177.689 -0.392 RESID 23 (Q): CA 57.942 57.942 58.287 -0.345 RESID 23 (Q): CB 27.811 27.811 28.508 -0.696 RESID 23 (Q): H 7.571 7.571 8.114 -0.543 RESID 24 (K): N 116.038 116.038 116.238 -0.200 RESID 24 (K): C 175.704 175.704 176.884 -1.180 RESID 24 (K): CA 53.495 53.495 56.676 -3.181 RESID 24 (K): CB 31.229 31.229 33.159 -1.930 RESID 24 (K): H 7.134 7.134 7.699 -0.565 RESID 25 (G): N 105.283 105.283 105.522 -0.239 RESID 25 (G): C 174.013 174.013 173.511 0.502 RESID 25 (G): CA 44.779 44.779 44.778 0.001 RESID 25 (G): H 7.483 7.483 7.869 -0.386 RESID 26 (Y): N 119.547 119.547 119.579 -0.032 RESID 26 (Y): C 175.122 175.122 173.786 1.336 RESID 26 (Y): CA 55.132 55.132 56.767 -1.635 RESID 26 (Y): CB 40.080 40.080 40.213 -0.133 RESID 26 (Y): H 7.788 7.788 7.659 0.129 RESID 27 (S): N 115.088 115.088 116.320 -1.232 RESID 27 (S): C 174.452 174.452 176.048 -1.596 RESID 27 (S): CA 56.306 56.306 56.475 -0.169 RESID 27 (S): CB 63.921 63.921 65.618 -1.697 RESID 27 (S): H 8.473 8.473 8.109 0.364 RESID 28 (W): N 127.014 127.014 122.565 4.449 RESID 28 (W): C 177.002 177.002 178.171 -1.169 RESID 28 (W): CA 59.472 59.472 59.397 0.075 RESID 28 (W): CB 29.830 29.830 28.725 1.105 RESID 28 (W): H 8.897 8.897 8.809 0.088 RESID 29 (S): N 112.044 112.044 113.866 -1.822 RESID 29 (S): C 175.106 175.106 176.673 -1.567 RESID 29 (S): CA 59.472 59.472 59.887 -0.415 RESID 29 (S): CB 62.226 62.226 63.523 -1.297 RESID 29 (S): H 8.129 8.129 7.791 0.338 RESID 30 (Q): N 119.160 119.160 122.238 -3.078 RESID 30 (Q): C 176.218 176.218 178.180 -1.962 RESID 30 (Q): CA 56.412 56.412 58.671 -2.259 RESID 30 (Q): CB 27.578 27.578 28.640 -1.062 RESID 30 (Q): H 7.370 7.370 8.228 -0.858 RESID 31 (F): N 116.277 116.277 117.794 -1.517 RESID 31 (F): C 175.217 175.217 175.426 -0.209 RESID 31 (F): CA 56.234 56.234 59.725 -3.491 RESID 31 (F): CB 39.066 39.066 40.706 -1.640 RESID 31 (F): H 7.248 7.248 8.149 -0.901 RESID 32 (S): N 113.683 113.683 115.897 -2.214 RESID 32 (S): C 173.793 173.793 174.115 -0.322 RESID 32 (S): CA 57.124 57.124 57.128 -0.004 RESID 32 (S): CB 63.081 63.081 63.583 -0.502 RESID 32 (S): H 7.242 7.242 7.771 -0.529 RESID 33 (D): N 122.195 122.195 125.883 -3.688 RESID 33 (D): C 176.394 176.394 176.618 -0.224 RESID 33 (D): CA 53.748 53.748 56.391 -2.643 RESID 33 (D): CB 40.398 40.398 40.901 -0.503 RESID 33 (D): H 8.257 8.257 8.727 -0.470 RESID 34 (V): N 118.913 118.913 118.485 0.428 RESID 34 (V): C 176.328 176.328 176.047 0.281 RESID 34 (V): CA 61.891 61.891 63.837 -1.946 RESID 34 (V): CB 32.015 32.015 32.330 -0.315 RESID 34 (V): H 7.852 7.852 7.776 0.076 RESID 35 (E): N 124.205 124.205 120.778 3.427 RESID 35 (E): C 176.586 176.586 174.546 2.040 RESID 35 (E): CA 56.057 56.057 55.977 0.080 RESID 35 (E): CB 28.898 28.898 29.268 -0.370 RESID 35 (E): H 8.401 8.401 7.894 0.507 RESID 36 (E): N 121.670 121.670 122.669 -0.999 RESID 36 (E): C 176.218 176.218 174.900 1.318 RESID 36 (E): CA 55.988 55.988 56.574 -0.586 RESID 36 (E): CB 29.442 29.442 30.559 -1.117 RESID 36 (E): H 8.239 8.239 8.418 -0.179 RESID 37 (N): N 119.252 119.252 117.744 1.508 RESID 37 (N): C 175.003 175.003 174.870 0.133 RESID 37 (N): CA 52.655 52.655 52.647 0.008 RESID 37 (N): CB 38.212 38.212 40.389 -2.177 RESID 37 (N): H 8.412 8.412 8.174 0.238 RESID 38 (R): N 121.622 121.622 122.151 -0.529 RESID 38 (R): C 176.610 176.610 175.702 0.908 RESID 38 (R): CA 55.364 55.364 56.447 -1.083 RESID 38 (R): CB 29.419 29.419 31.084 -1.665 RESID 38 (R): H 8.227 8.227 8.579 -0.352 RESID 39 (T): N 115.681 115.681 112.750 2.931 RESID 39 (T): C 174.500 174.500 173.902 0.598 RESID 39 (T): CA 61.606 61.606 62.389 -0.783 RESID 39 (T): CB 69.163 69.163 69.995 -0.832 RESID 39 (T): H 8.173 8.173 8.731 -0.558 RESID 40 (E): N 122.708 122.708 121.269 1.439 RESID 40 (E): C 175.728 175.728 175.182 0.546 RESID 40 (E): CA 55.772 55.772 56.208 -0.436 RESID 40 (E): CB 29.054 29.054 29.665 -0.611 RESID 40 (E): H 8.298 8.298 8.057 0.241 RESID 41 (A): N 125.922 125.922 124.429 1.493 RESID 41 (A): C 175.557 175.557 176.869 -1.312 RESID 41 (A): CA 49.973 49.973 51.172 -1.199 RESID 41 (A): CB 17.245 17.245 18.942 -1.697 RESID 41 (A): H 8.212 8.212 8.098 0.114 RESID 43 (E): N 120.783 120.783 120.976 -0.193 RESID 43 (E): C 177.174 177.174 177.192 -0.018 RESID 43 (E): CA 56.341 56.341 57.245 -0.904 RESID 43 (E): CB 29.287 29.287 30.053 -0.766 RESID 43 (E): H 8.519 8.519 8.616 -0.097 RESID 44 (G): N 110.022 110.022 108.982 1.040 RESID 44 (G): C 174.773 174.773 175.090 -0.317 RESID 44 (G): CA 45.028 45.028 44.968 0.060 RESID 44 (G): H 8.429 8.429 8.557 -0.128 RESID 45 (T): N 112.790 112.790 113.402 -0.612 RESID 45 (T): C 175.726 175.726 175.620 0.106 RESID 45 (T): CA 61.987 61.987 62.531 -0.544 RESID 45 (T): CB 69.304 69.304 69.445 -0.141 RESID 45 (T): H 8.125 8.125 8.093 0.032 RESID 46 (E): N 122.752 122.752 120.515 2.237 RESID 46 (E): C 177.419 177.419 176.598 0.821 RESID 46 (E): CA 57.231 57.231 56.513 0.718 RESID 46 (E): CB 28.199 28.199 30.018 -1.819 RESID 46 (E): H 8.765 8.765 8.682 0.083 RESID 47 (S): N 114.895 114.895 114.554 0.341 RESID 47 (S): C 175.826 175.826 175.590 0.236 RESID 47 (S): CA 58.582 58.582 58.854 -0.272 RESID 47 (S): CB 62.537 62.537 63.721 -1.184 RESID 47 (S): H 8.355 8.355 8.018 0.337 RESID 48 (E): N 122.429 122.429 123.157 -0.728 RESID 48 (E): C 178.099 178.099 177.926 0.173 RESID 48 (E): CA 58.618 58.618 59.736 -1.119 RESID 48 (E): CB 28.475 28.475 29.505 -1.030 RESID 48 (E): H 8.139 8.139 8.476 -0.337 RESID 49 (A): N 120.374 120.374 120.536 -0.162 RESID 49 (A): C 180.843 180.843 179.342 1.501 RESID 49 (A): CA 54.483 54.483 55.248 -0.765 RESID 49 (A): CB 17.435 17.435 18.282 -0.847 RESID 49 (A): H 8.079 8.079 8.553 -0.474 RESID 50 (V): N 118.599 118.599 118.756 -0.157 RESID 50 (V): C 176.921 176.921 177.974 -1.053 RESID 50 (V): CA 65.560 65.560 66.556 -0.997 RESID 50 (V): CB 30.297 30.297 31.428 -1.131 RESID 50 (V): H 7.419 7.419 7.275 0.144 RESID 51 (K): N 117.469 117.469 119.597 -2.128 RESID 51 (K): C 179.061 179.061 179.194 -0.133 RESID 51 (K): CA 59.223 59.223 59.920 -0.697 RESID 51 (K): CB 30.996 30.996 31.827 -0.831 RESID 51 (K): H 7.359 7.359 8.117 -0.758 RESID 52 (Q): N 115.930 115.930 118.203 -2.273 RESID 52 (Q): C 177.713 177.713 178.112 -0.399 RESID 52 (Q): CA 58.476 58.476 58.427 0.049 RESID 52 (Q): CB 26.568 26.568 28.090 -1.522 RESID 52 (Q): H 8.025 8.025 8.003 0.022 RESID 53 (A): N 119.782 119.782 122.434 -2.652 RESID 53 (A): C 180.008 180.008 179.247 0.761 RESID 53 (A): CA 54.385 54.385 54.751 -0.366 RESID 53 (A): CB 17.515 17.515 18.380 -0.865 RESID 53 (A): H 7.655 7.655 7.896 -0.241 RESID 54 (L): N 120.443 120.443 119.655 0.788 RESID 54 (L): C 179.330 179.330 178.791 0.539 RESID 54 (L): CA 58.013 58.013 57.726 0.287 RESID 54 (L): CB 40.862 40.862 42.192 -1.330 RESID 54 (L): H 8.419 8.419 8.287 0.132 RESID 55 (R): N 118.423 118.423 118.886 -0.463 RESID 55 (R): C 178.767 178.767 178.402 0.365 RESID 55 (R): CA 60.397 60.397 59.335 1.062 RESID 55 (R): CB 28.743 28.743 29.398 -0.655 RESID 55 (R): H 8.062 8.062 8.269 -0.207 RESID 56 (E): N 115.988 115.988 120.440 -4.452 RESID 56 (E): C 180.090 180.090 178.524 1.566 RESID 56 (E): CA 58.760 58.760 59.036 -0.276 RESID 56 (E): CB 28.354 28.354 29.774 -1.420 RESID 56 (E): H 7.772 7.772 7.968 -0.196 RESID 57 (A): N 122.837 122.837 121.257 1.580 RESID 57 (A): C 181.861 181.861 179.731 2.130 RESID 57 (A): CA 54.634 54.634 54.776 -0.142 RESID 57 (A): CB 18.473 18.473 18.482 -0.009 RESID 57 (A): H 8.774 8.774 8.299 0.475 RESID 58 (G): N 108.409 108.409 106.442 1.967 RESID 58 (G): C 175.331 175.331 175.958 -0.627 RESID 58 (G): CA 46.668 46.668 46.960 -0.292 RESID 58 (G): H 9.073 9.073 8.568 0.505 RESID 59 (D): N 122.074 122.074 122.421 -0.347 RESID 59 (D): C 179.023 179.023 178.302 0.721 RESID 59 (D): CA 57.302 57.302 57.300 0.002 RESID 59 (D): CB 38.842 38.842 40.548 -1.706 RESID 59 (D): H 8.049 8.049 8.295 -0.246 RESID 60 (E): N 120.131 120.131 120.426 -0.295 RESID 60 (E): C 178.522 178.522 178.645 -0.123 RESID 60 (E): CA 59.009 59.009 59.331 -0.322 RESID 60 (E): CB 28.199 28.199 29.995 -1.796 RESID 60 (E): H 8.136 8.136 8.219 -0.083 RESID 61 (F): N 121.309 121.309 120.837 0.472 RESID 61 (F): C 176.904 176.904 177.563 -0.659 RESID 61 (F): CA 61.322 61.322 61.481 -0.159 RESID 61 (F): CB 38.609 38.609 39.642 -1.033 RESID 61 (F): H 8.523 8.523 8.225 0.298 RESID 62 (E): N 115.971 115.971 119.248 -3.277 RESID 62 (E): C 177.713 177.713 177.671 0.042 RESID 62 (E): CA 58.191 58.191 59.535 -1.345 RESID 62 (E): CB 28.277 28.277 30.049 -1.772 RESID 62 (E): H 7.969 7.969 8.409 -0.440 RESID 63 (L): N 116.703 116.703 118.269 -1.566 RESID 63 (L): C 178.963 178.963 178.508 0.455 RESID 63 (L): CA 56.412 56.412 56.675 -0.263 RESID 63 (L): CB 41.406 41.406 42.309 -0.903 RESID 63 (L): H 7.347 7.347 7.757 -0.410 RESID 64 (R): N 117.453 117.453 117.795 -0.342 RESID 64 (R): C 177.297 177.297 175.861 1.436 RESID 64 (R): CA 57.337 57.337 56.853 0.484 RESID 64 (R): CB 29.597 29.597 31.345 -1.748 RESID 64 (R): H 7.995 7.995 7.937 0.058 RESID 65 (Y): N 118.956 118.956 117.515 1.441 RESID 65 (Y): C 175.278 175.278 174.385 0.893 RESID 65 (Y): CA 55.701 55.701 56.222 -0.521 RESID 65 (Y): CB 35.986 35.986 37.990 -2.004 RESID 65 (Y): H 7.909 7.909 7.872 0.037 RESID 66 (R): N 119.438 119.438 120.609 -1.171 RESID 66 (R): C 178.424 178.424 176.805 1.619 RESID 66 (R): CA 58.476 58.476 57.508 0.968 RESID 66 (R): CB 28.821 28.821 30.182 -1.361 RESID 66 (R): H 7.244 7.244 8.382 -1.138 RESID 67 (R): N 118.936 118.936 120.064 -1.128 RESID 67 (R): C 177.542 177.542 178.078 -0.536 RESID 67 (R): CA 57.444 57.444 58.771 -1.327 RESID 67 (R): CB 28.121 28.121 29.539 -1.418 RESID 67 (R): H 8.417 8.417 8.172 0.245 RESID 68 (A): N 121.797 121.797 122.746 -0.949 RESID 68 (A): C 180.337 180.337 178.001 2.336 RESID 68 (A): CA 54.136 54.136 54.370 -0.234 RESID 68 (A): CB 17.467 17.467 17.854 -0.387 RESID 68 (A): H 7.827 7.827 8.289 -0.462 RESID 69 (F): N 115.986 115.986 118.257 -2.271 RESID 69 (F): C 177.468 177.468 177.044 0.424 RESID 69 (F): CA 58.049 58.049 59.490 -1.441 RESID 69 (F): CB 37.599 37.599 38.539 -0.941 RESID 69 (F): H 8.517 8.517 8.339 0.178 RESID 70 (S): N 116.526 116.526 114.890 1.636 RESID 70 (S): C 177.640 177.640 176.408 1.232 RESID 70 (S): CA 61.073 61.073 61.784 -0.711 RESID 70 (S): CB 61.993 61.993 62.911 -0.918 RESID 70 (S): H 8.152 8.152 7.893 0.259 RESID 71 (D): N 121.181 121.181 122.108 -0.927 RESID 71 (D): C 178.546 178.546 178.677 -0.131 RESID 71 (D): CA 56.448 56.448 57.169 -0.721 RESID 71 (D): CB 39.231 39.231 40.640 -1.409 RESID 71 (D): H 8.356 8.356 7.512 0.844 RESID 72 (L): N 120.747 120.747 120.277 0.470 RESID 72 (L): C 178.963 178.963 179.048 -0.085 RESID 72 (L): CA 57.444 57.444 58.316 -0.873 RESID 72 (L): CB 41.017 41.017 41.526 -0.509 RESID 72 (L): H 7.738 7.738 8.454 -0.716 RESID 73 (T): N 109.432 109.432 113.977 -4.545 RESID 73 (T): C 177.481 177.481 175.863 1.618 RESID 73 (T): CA 65.128 65.128 65.851 -0.723 RESID 73 (T): CB 67.720 67.720 68.598 -0.878 RESID 73 (T): H 8.296 8.296 7.943 0.353 RESID 74 (S): N 115.862 115.862 115.897 -0.035 RESID 74 (S): C 175.361 175.361 175.916 -0.555 RESID 74 (S): CA 60.112 60.112 60.638 -0.526 RESID 74 (S): CB 62.537 62.537 63.243 -0.706 RESID 74 (S): H 7.629 7.629 8.133 -0.504 RESID 75 (Q): N 118.551 118.551 119.588 -1.037 RESID 75 (Q): C 176.316 176.316 176.541 -0.225 RESID 75 (Q): CA 56.804 56.804 56.926 -0.122 RESID 75 (Q): CB 28.277 28.277 29.608 -1.331 RESID 75 (Q): H 7.640 7.640 7.421 0.219 RESID 76 (L): N 118.313 118.313 116.873 1.440 RESID 76 (L): C 174.160 174.160 175.583 -1.423 RESID 76 (L): CA 54.740 54.740 55.445 -0.705 RESID 76 (L): CB 42.727 42.727 41.171 1.556 RESID 76 (L): H 7.411 7.411 7.468 -0.057 RESID 77 (H): N 120.104 120.104 119.196 0.908 RESID 77 (H): C 174.528 174.528 173.649 0.879 RESID 77 (H): CA 54.207 54.207 56.986 -2.779 RESID 77 (H): CB 27.966 27.966 28.272 -0.306 RESID 77 (H): H 8.117 8.117 8.418 -0.301 RESID 78 (I): N 122.298 122.298 122.602 -0.304 RESID 78 (I): C 174.240 174.240 174.973 -0.733 RESID 78 (I): CA 61.402 61.402 60.077 1.325 RESID 78 (I): CB 37.591 37.591 39.224 -1.633 RESID 78 (I): H 8.655 8.655 8.000 0.655 RESID 79 (T): N 116.442 116.442 118.991 -2.549 RESID 79 (T): C 174.291 174.291 174.321 -0.030 RESID 79 (T): CA 61.632 61.632 61.339 0.293 RESID 79 (T): CB 68.704 68.704 69.436 -0.732 RESID 79 (T): H 8.245 8.245 8.007 0.238 RESID 84 (Y): N 120.888 120.888 121.936 -1.048 RESID 84 (Y): C 176.708 176.708 177.244 -0.536 RESID 84 (Y): CA 60.432 60.432 62.528 -2.096 RESID 84 (Y): CB 36.745 36.745 38.504 -1.759 RESID 84 (Y): H 8.733 8.733 8.516 0.217 RESID 85 (Q): N 114.530 114.530 118.680 -4.150 RESID 85 (Q): C 178.473 178.473 178.479 -0.006 RESID 85 (Q): CA 59.294 59.294 58.862 0.432 RESID 85 (Q): CB 26.801 26.801 28.267 -1.466 RESID 85 (Q): H 8.413 8.413 8.777 -0.364 RESID 86 (S): N 114.032 114.032 115.103 -1.071 RESID 86 (S): C 178.473 178.473 176.343 2.130 RESID 86 (S): CA 62.175 62.175 61.848 0.327 RESID 86 (S): CB 63.252 63.252 62.901 0.351 RESID 86 (S): H 7.258 7.258 8.229 -0.971 RESID 88 (E): N 119.386 119.386 119.728 -0.342 RESID 88 (E): C 177.199 177.199 178.908 -1.709 RESID 88 (E): CA 58.582 58.582 59.834 -1.252 RESID 88 (E): CB 28.976 28.976 29.109 -0.133 RESID 88 (E): H 8.534 8.534 8.286 0.248 RESID 89 (Q): N 114.678 114.678 118.466 -3.788 RESID 89 (Q): C 178.669 178.669 178.735 -0.066 RESID 89 (Q): CA 58.582 58.582 59.050 -0.468 RESID 89 (Q): CB 27.422 27.422 28.884 -1.462 RESID 89 (Q): H 7.500 7.500 8.048 -0.548 RESID 90 (V): N 118.174 118.174 116.427 1.747 RESID 90 (V): C 178.081 178.081 178.052 0.029 RESID 90 (V): CA 65.555 65.555 65.291 0.264 RESID 90 (V): CB 30.607 30.607 30.727 -0.120 RESID 90 (V): H 7.017 7.017 7.586 -0.569 RESID 91 (V): N 119.489 119.489 122.457 -2.968 RESID 91 (V): C 177.914 177.914 178.197 -0.283 RESID 91 (V): CA 65.769 65.769 66.569 -0.800 RESID 91 (V): CB 30.291 30.291 30.848 -0.557 RESID 91 (V): H 7.833 7.833 8.635 -0.802 RESID 92 (N): N 117.180 117.180 117.678 -0.498 RESID 92 (N): C 179.110 179.110 176.800 2.310 RESID 92 (N): CA 54.918 54.918 56.288 -1.370 RESID 92 (N): CB 35.968 35.968 38.764 -2.796 RESID 92 (N): H 8.368 8.368 8.406 -0.038 RESID 93 (E): N 118.476 118.476 119.332 -0.856 RESID 93 (E): C 179.355 179.355 179.134 0.221 RESID 93 (E): CA 58.405 58.405 59.142 -0.737 RESID 93 (E): CB 27.733 27.733 29.765 -2.032 RESID 93 (E): H 7.213 7.213 7.863 -0.650 RESID 94 (L): N 120.889 120.889 118.542 2.347 RESID 94 (L): C 178.473 178.473 176.949 1.524 RESID 94 (L): CA 57.017 57.017 57.031 -0.014 RESID 94 (L): CB 39.930 39.930 42.123 -2.193 RESID 94 (L): H 7.446 7.446 7.605 -0.159 RESID 95 (F): N 112.902 112.902 116.030 -3.128 RESID 95 (F): C 176.586 176.586 176.652 -0.066 RESID 95 (F): CA 57.159 57.159 55.516 1.643 RESID 95 (F): CB 38.221 38.221 38.465 -0.244 RESID 95 (F): H 6.916 6.916 7.394 -0.478 RESID 96 (R): N 123.729 123.729 121.603 2.126 RESID 96 (R): C 177.272 177.272 176.431 0.841 RESID 96 (R): CA 59.223 59.223 59.091 0.132 RESID 96 (R): CB 28.432 28.432 30.335 -1.903 RESID 96 (R): H 7.126 7.126 7.576 -0.450 RESID 97 (D): N 116.576 116.576 116.100 0.476 RESID 97 (D): C 175.687 175.687 174.981 0.706 RESID 97 (D): CA 53.673 53.673 53.951 -0.278 RESID 97 (D): CB 40.045 40.045 42.047 -2.002 RESID 97 (D): H 8.644 8.644 8.244 0.400 RESID 98 (G): N 108.551 108.551 106.971 1.580 RESID 98 (G): C 172.690 172.690 172.496 0.194 RESID 98 (G): CA 43.250 43.250 44.357 -1.107 RESID 98 (G): H 7.463 7.463 7.842 -0.379 RESID 99 (V): N 120.630 120.630 121.020 -0.390 RESID 99 (V): C 174.503 174.503 175.336 -0.833 RESID 99 (V): CA 62.318 62.318 63.335 -1.017 RESID 99 (V): CB 30.763 30.763 32.612 -1.849 RESID 99 (V): H 8.184 8.184 8.495 -0.311 RESID 100 (N): N 115.485 115.485 114.957 0.528 RESID 100 (N): C 175.239 175.239 176.574 -1.335 RESID 100 (N): CA 51.361 51.361 53.974 -2.614 RESID 100 (N): CB 38.920 38.920 37.975 0.945 RESID 100 (N): H 6.241 6.241 7.869 -1.628 RESID 101 (W): N 118.266 118.266 121.176 -2.910 RESID 101 (W): C 178.301 178.301 176.348 1.953 RESID 101 (W): CA 60.539 60.539 60.163 0.376 RESID 101 (W): CB 29.830 29.830 28.439 1.391 RESID 101 (W): H 8.409 8.409 8.424 -0.015 RESID 102 (G): N 106.147 106.147 104.189 1.958 RESID 102 (G): C 177.640 177.640 174.355 3.285 RESID 102 (G): CA 46.914 46.914 43.868 3.046 RESID 102 (G): H 8.504 8.504 7.002 1.502 RESID 103 (R): N 121.347 121.347 121.191 0.156 RESID 103 (R): C 177.738 177.738 176.814 0.924 RESID 103 (R): CA 57.942 57.942 57.735 0.207 RESID 103 (R): CB 30.219 30.219 29.147 1.072 RESID 103 (R): H 8.099 8.099 7.181 0.918 RESID 104 (I): N 120.930 120.930 118.626 2.304 RESID 104 (I): C 178.197 178.197 177.684 0.513 RESID 104 (I): CA 66.535 66.535 64.651 1.884 RESID 104 (I): CB 36.045 36.045 37.726 -1.681 RESID 104 (I): H 7.690 7.690 7.368 0.322 RESID 105 (V): N 120.938 120.938 119.862 1.076 RESID 105 (V): C 177.854 177.854 177.153 0.701 RESID 105 (V): CA 67.458 67.458 66.901 0.557 RESID 105 (V): CB 30.374 30.374 30.673 -0.299 RESID 105 (V): H 8.245 8.245 7.276 0.969 RESID 106 (A): N 121.165 121.165 122.317 -1.152 RESID 106 (A): C 178.284 178.284 179.084 -0.800 RESID 106 (A): CA 54.598 54.598 53.816 0.782 RESID 106 (A): CB 17.515 17.515 19.023 -1.508 RESID 106 (A): H 7.529 7.529 7.785 -0.256 RESID 107 (F): N 119.242 119.242 120.703 -1.461 RESID 107 (F): C 176.390 176.390 177.313 -0.923 RESID 107 (F): CA 60.173 60.173 60.310 -0.137 RESID 107 (F): CB 37.087 37.087 38.996 -1.909 RESID 107 (F): H 7.974 7.974 8.456 -0.482 RESID 108 (F): N 120.009 120.009 118.474 1.535 RESID 108 (F): C 177.640 177.640 176.838 0.802 RESID 108 (F): CA 62.424 62.424 61.677 0.747 RESID 108 (F): CB 35.346 35.346 38.274 -2.928 RESID 108 (F): H 7.946 7.946 8.308 -0.362 RESID 109 (S): N 114.631 114.631 115.447 -0.816 RESID 109 (S): C 177.770 177.770 176.778 0.992 RESID 109 (S): CA 63.349 63.349 61.576 1.773 RESID 109 (S): H 8.424 8.424 7.266 1.158 RESID 110 (F): N 124.230 124.230 122.639 1.591 RESID 110 (F): C 176.708 176.708 178.801 -2.093 RESID 110 (F): CA 59.614 59.614 59.323 0.291 RESID 110 (F): CB 37.444 37.444 37.880 -0.436 RESID 110 (F): H 9.052 9.052 8.593 0.459 RESID 111 (G): N 105.893 105.893 106.540 -0.647 RESID 111 (G): C 176.795 176.795 175.953 0.842 RESID 111 (G): CA 47.376 47.376 46.668 0.708 RESID 111 (G): H 7.926 7.926 8.498 -0.572 RESID 112 (G): N 107.410 107.410 109.495 -2.085 RESID 112 (G): C 174.650 174.650 175.873 -1.223 RESID 112 (G): CA 47.305 47.305 46.372 0.933 RESID 112 (G): H 8.799 8.799 7.833 0.966 RESID 113 (A): N 124.313 124.313 125.029 -0.716 RESID 113 (A): C 181.300 181.300 178.828 2.472 RESID 113 (A): CA 54.527 54.527 54.804 -0.277 RESID 113 (A): CB 17.483 17.483 18.680 -1.197 RESID 113 (A): H 8.212 8.212 7.994 0.218 RESID 114 (L): N 118.878 118.878 120.232 -1.354 RESID 114 (L): C 180.286 180.286 178.324 1.962 RESID 114 (L): CA 56.982 56.982 57.848 -0.866 RESID 114 (L): CB 41.017 41.017 41.826 -0.809 RESID 114 (L): H 8.161 8.161 8.073 0.088 RESID 115 (C): N 119.002 119.002 118.135 0.867 RESID 115 (C): C 176.087 176.087 177.375 -1.288 RESID 115 (C): CA 63.944 63.944 61.084 2.860 RESID 115 (C): CB 25.635 25.635 26.396 -0.761 RESID 115 (C): H 8.070 8.070 8.256 -0.186 RESID 116 (V): N 118.737 118.737 122.008 -3.271 RESID 116 (V): C 177.494 177.494 178.162 -0.668 RESID 116 (V): CA 66.762 66.762 66.675 0.087 RESID 116 (V): CB 30.763 30.763 31.626 -0.863 RESID 116 (V): H 7.995 7.995 7.811 0.184 RESID 117 (E): N 118.886 118.886 119.825 -0.939 RESID 117 (E): C 178.424 178.424 179.199 -0.775 RESID 117 (E): CA 58.760 58.760 59.422 -0.662 RESID 117 (E): CB 28.054 28.054 29.629 -1.575 RESID 117 (E): H 8.059 8.059 8.056 0.003 RESID 118 (S): N 113.417 113.417 115.668 -2.251 RESID 118 (S): C 175.607 175.607 176.528 -0.921 RESID 118 (S): CA 62.638 62.638 61.237 1.401 RESID 118 (S): CB 61.061 61.061 63.175 -2.114 RESID 118 (S): H 7.626 7.626 7.833 -0.207 RESID 119 (V): N 120.612 120.612 122.057 -1.445 RESID 119 (V): C 179.713 179.713 177.492 2.221 RESID 119 (V): CA 66.225 66.225 64.519 1.706 RESID 119 (V): CB 30.079 30.079 31.832 -1.753 RESID 119 (V): H 7.297 7.297 7.647 -0.350 RESID 120 (D): N 122.546 122.546 121.598 0.948 RESID 120 (D): C 178.057 178.057 177.244 0.813 RESID 120 (D): CA 56.989 56.989 56.503 0.486 RESID 120 (D): CB 39.923 39.923 40.630 -0.707 RESID 120 (D): H 8.264 8.264 8.206 0.058 RESID 121 (K): N 115.636 115.636 116.769 -1.133 RESID 121 (K): C 175.159 175.159 175.544 -0.385 RESID 121 (K): CA 55.260 55.260 56.361 -1.101 RESID 121 (K): CB 30.775 30.775 33.212 -2.437 RESID 121 (K): H 7.558 7.558 7.315 0.243 RESID 122 (E): N 113.915 113.915 116.712 -2.797 RESID 122 (E): C 176.109 176.109 176.299 -0.190 RESID 122 (E): CA 57.307 57.307 57.710 -0.403 RESID 122 (E): CB 25.332 25.332 28.392 -3.059 RESID 122 (E): H 7.826 7.826 7.719 0.107 RESID 124 (Q): N 119.233 119.233 118.893 0.340 RESID 124 (Q): C 177.640 177.640 177.170 0.470 RESID 124 (Q): CA 59.472 59.472 56.991 2.481 RESID 124 (Q): CB 26.490 26.490 29.480 -2.990 RESID 124 (Q): H 8.626 8.626 7.933 0.693 RESID 125 (V): N 117.011 117.011 116.066 0.945 RESID 125 (V): C 175.826 175.826 175.155 0.671 RESID 125 (V): CA 63.136 63.136 62.675 0.461 RESID 125 (V): CB 30.297 30.297 31.766 -1.469 RESID 125 (V): H 7.870 7.870 8.443 -0.573 RESID 126 (L): N 117.058 117.058 112.982 4.076 RESID 126 (L): C 178.096 178.096 178.160 -0.064 RESID 126 (L): CA 55.085 55.085 56.278 -1.193 RESID 126 (L): CB 40.273 40.273 43.003 -2.730 RESID 126 (L): H 7.747 7.747 7.855 -0.108 RESID 127 (V): N 119.457 119.457 122.163 -2.706 RESID 127 (V): C 177.150 177.150 178.150 -1.000 RESID 127 (V): CA 67.156 67.156 66.298 0.858 RESID 127 (V): CB 29.753 29.753 30.905 -1.152 RESID 127 (V): H 7.306 7.306 8.147 -0.841 RESID 128 (S): N 110.647 110.647 114.443 -3.796 RESID 128 (S): C 177.222 177.222 176.939 0.283 RESID 128 (S): CA 60.752 60.752 61.515 -0.763 RESID 128 (S): CB 61.605 61.605 62.691 -1.085 RESID 128 (S): H 8.237 8.237 8.541 -0.304 RESID 129 (R): N 123.100 123.100 122.576 0.524 RESID 129 (R): C 175.802 175.802 178.891 -3.089 RESID 129 (R): CA 58.227 58.227 59.556 -1.329 RESID 129 (R): CB 28.199 28.199 30.461 -2.262 RESID 129 (R): H 6.564 6.564 7.784 -1.220 RESID 130 (I): N 118.182 118.182 118.076 0.106 RESID 130 (I): C 178.156 178.156 177.678 0.478 RESID 130 (I): CA 64.346 64.346 65.098 -0.752 RESID 130 (I): CB 36.682 36.682 37.829 -1.147 RESID 130 (I): H 7.955 7.955 8.662 -0.707 RESID 131 (A): N 119.029 119.029 123.012 -3.983 RESID 131 (A): C 179.593 179.593 179.149 0.444 RESID 131 (A): CA 54.598 54.598 55.161 -0.563 RESID 131 (A): CB 17.388 17.388 18.402 -1.014 RESID 131 (A): H 7.582 7.582 8.727 -1.145 RESID 132 (A): N 120.336 120.336 121.597 -1.261 RESID 132 (A): C 181.095 181.095 179.373 1.722 RESID 132 (A): CA 54.598 54.598 54.622 -0.024 RESID 132 (A): CB 16.701 16.701 18.518 -1.817 RESID 132 (A): H 7.224 7.224 7.877 -0.653 RESID 133 (W): N 121.194 121.194 121.123 0.071 RESID 133 (W): C 179.698 179.698 178.107 1.591 RESID 133 (W): CA 57.302 57.302 60.431 -3.128 RESID 133 (W): CB 27.655 27.655 29.871 -2.216 RESID 133 (W): H 8.925 8.925 8.520 0.405 RESID 134 (M): N 116.987 116.987 117.606 -0.619 RESID 134 (M): C 178.277 178.277 178.209 0.068 RESID 134 (M): CA 59.578 59.578 59.216 0.362 RESID 134 (M): CB 33.559 33.559 32.571 0.988 RESID 134 (M): H 8.863 8.863 8.550 0.313 RESID 135 (A): N 120.523 120.523 120.861 -0.338 RESID 135 (A): C 179.298 179.298 179.421 -0.123 RESID 135 (A): CA 55.433 55.433 54.987 0.445 RESID 135 (A): CB 16.637 16.637 18.044 -1.407 RESID 135 (A): H 8.152 8.152 8.209 -0.057 RESID 136 (T): N 116.715 116.715 117.117 -0.402 RESID 136 (T): C 175.106 175.106 175.994 -0.888 RESID 136 (T): CA 66.729 66.729 67.627 -0.898 RESID 136 (T): CB 68.441 68.441 69.069 -0.628 RESID 136 (T): H 8.532 8.532 8.001 0.531 RESID 137 (Y): N 123.204 123.204 122.008 1.196 RESID 137 (Y): C 179.592 179.592 176.977 2.615 RESID 137 (Y): CA 63.065 63.065 60.472 2.592 RESID 137 (Y): CB 37.988 37.988 37.998 -0.010 RESID 137 (Y): H 8.809 8.809 7.498 1.311 RESID 138 (L): N 119.247 119.247 120.335 -1.088 RESID 138 (L): C 178.385 178.385 177.851 0.534 RESID 138 (L): CA 58.938 58.938 58.118 0.820 RESID 138 (L): CB 41.708 41.708 41.936 -0.228 RESID 138 (L): H 8.742 8.742 8.181 0.561 RESID 139 (N): N 117.122 117.122 115.329 1.793 RESID 139 (N): C 176.417 176.417 177.457 -1.040 RESID 139 (N): CA 56.448 56.448 55.445 1.003 RESID 139 (N): CB 38.652 38.652 38.039 0.613 RESID 139 (N): H 8.307 8.307 7.839 0.468 RESID 140 (D): N 115.394 115.394 118.928 -3.534 RESID 140 (D): C 177.919 177.919 176.916 1.003 RESID 140 (D): CA 55.953 55.953 57.025 -1.072 RESID 140 (D): CB 39.386 39.386 40.921 -1.535 RESID 140 (D): H 8.439 8.439 7.489 0.950 RESID 141 (H): N 111.695 111.695 113.578 -1.883 RESID 141 (H): C 175.949 175.949 175.661 0.288 RESID 141 (H): CA 56.057 56.057 56.685 -0.629 RESID 141 (H): CB 29.908 29.908 32.406 -2.498 RESID 141 (H): H 8.043 8.043 7.164 0.879 RESID 142 (L): N 117.054 117.054 121.659 -4.605 RESID 142 (L): C 176.530 176.530 177.666 -1.136 RESID 142 (L): CA 55.309 55.309 57.716 -2.407 RESID 142 (L): CB 42.338 42.338 41.395 0.943 RESID 142 (L): H 7.198 7.198 7.582 -0.384 RESID 143 (E): N 121.335 121.335 119.309 2.026 RESID 143 (E): C 173.964 173.964 175.772 -1.808 RESID 143 (E): CA 60.254 60.254 60.535 -0.281 RESID 143 (E): CB 26.257 26.257 27.596 -1.339 RESID 143 (E): H 8.565 8.565 7.548 1.017 RESID 145 (W): N 117.973 117.973 120.280 -2.307 RESID 145 (W): C 179.526 179.526 177.565 1.961 RESID 145 (W): CA 61.606 61.606 60.487 1.119 RESID 145 (W): CB 27.888 27.888 29.350 -1.462 RESID 145 (W): H 7.078 7.078 8.528 -1.450 RESID 146 (I): N 122.101 122.101 111.584 10.517 RESID 146 (I): C 179.110 179.110 177.313 1.797 RESID 146 (I): CA 65.334 65.334 60.889 4.445 RESID 146 (I): CB 36.822 36.822 37.704 -0.882 RESID 146 (I): H 8.389 8.389 7.552 0.837 RESID 147 (Q): N 116.344 116.344 120.889 -4.545 RESID 147 (Q): C 179.526 179.526 177.432 2.094 RESID 147 (Q): CA 58.013 58.013 58.495 -0.482 RESID 147 (Q): CB 26.723 26.723 27.797 -1.074 RESID 147 (Q): H 8.376 8.376 7.979 0.397 RESID 148 (E): N 118.913 118.913 120.236 -1.323 RESID 148 (E): C 176.880 176.880 178.107 -1.227 RESID 148 (E): CA 57.373 57.373 60.590 -3.216 RESID 148 (E): CB 28.432 28.432 29.676 -1.244 RESID 148 (E): H 7.504 7.504 7.901 -0.397 RESID 149 (N): N 116.616 116.616 113.714 2.902 RESID 149 (N): C 173.964 173.964 177.278 -3.314 RESID 149 (N): CA 53.246 53.246 53.720 -0.474 RESID 149 (N): CB 37.133 37.133 38.586 -1.453 RESID 149 (N): H 7.070 7.070 8.200 -1.130 RESID 150 (G): N 104.750 104.750 106.793 -2.043 RESID 150 (G): C 176.022 176.022 174.151 1.871 RESID 150 (G): CA 45.242 45.242 44.998 0.244 RESID 150 (G): H 7.313 7.313 7.878 -0.565 RESID 151 (G): N 108.385 108.385 107.753 0.632 RESID 151 (G): C 173.449 173.449 175.052 -1.603 RESID 151 (G): CA 44.032 44.032 44.687 -0.655 RESID 151 (G): H 8.452 8.452 7.223 1.229 RESID 152 (W): N 118.092 118.092 121.396 -3.304 RESID 152 (W): C 178.571 178.571 178.247 0.324 RESID 152 (W): CA 60.077 60.077 59.533 0.543 RESID 152 (W): CB 28.588 28.588 29.857 -1.269 RESID 152 (W): H 8.644 8.644 7.776 0.868 RESID 153 (D): N 117.758 117.758 119.134 -1.376 RESID 153 (D): C 179.796 179.796 178.630 1.166 RESID 153 (D): CA 57.302 57.302 58.070 -0.768 RESID 153 (D): CB 39.231 39.231 40.558 -1.327 RESID 153 (D): H 8.827 8.827 8.286 0.541 RESID 154 (T): N 116.817 116.817 116.723 0.094 RESID 154 (T): C 175.352 175.352 177.002 -1.650 RESID 154 (T): CA 65.910 65.910 66.375 -0.465 RESID 154 (T): CB 67.712 67.712 69.028 -1.316 RESID 154 (T): H 7.494 7.494 7.671 -0.177 RESID 155 (F): N 122.196 122.196 121.679 0.517 RESID 155 (F): C 176.831 176.831 177.722 -0.891 RESID 155 (F): CA 61.286 61.286 60.926 0.360 RESID 155 (F): CB 36.667 36.667 38.437 -1.770 RESID 155 (F): H 6.477 6.477 8.310 -1.833 RESID 156 (V): N 117.387 117.387 116.734 0.653 RESID 156 (V): C 178.497 178.497 177.956 0.541 RESID 156 (V): CA 66.231 66.231 66.706 -0.475 RESID 156 (V): CB 30.685 30.685 30.736 -0.051 RESID 156 (V): H 7.788 7.788 8.988 -1.200 RESID 157 (E): N 119.876 119.876 120.354 -0.478 RESID 157 (E): C 178.399 178.399 179.230 -0.831 RESID 157 (E): CA 58.760 58.760 59.459 -0.700 RESID 157 (E): CB 28.277 28.277 29.617 -1.341 RESID 157 (E): H 7.409 7.409 8.014 -0.605 RESID 158 (L): N 117.194 117.194 121.072 -3.878 RESID 158 (L): C 178.595 178.595 179.173 -0.578 RESID 158 (L): CA 56.377 56.377 57.940 -1.563 RESID 158 (L): CB 42.571 42.571 42.213 0.358 RESID 158 (L): H 7.584 7.584 8.112 -0.528 RESID 159 (Y): N 115.549 115.549 119.008 -3.459 RESID 159 (Y): C 177.032 177.032 176.876 0.156 RESID 159 (Y): CA 59.116 59.116 60.033 -0.917 RESID 159 (Y): CB 37.599 37.599 38.861 -1.262 RESID 159 (Y): H 8.099 8.099 8.360 -0.261 RESID 160 (G): N 108.334 108.334 106.160 2.174 RESID 160 (G): C 173.973 173.973 174.393 -0.420 RESID 160 (G): CA 45.064 45.064 44.918 0.146 RESID 160 (G): H 8.020 8.020 8.056 -0.036 RESID 161 (N): N 118.189 118.189 117.994 0.195 RESID 161 (N): C 175.513 175.513 174.409 1.104 RESID 161 (N): CA 53.104 53.104 54.356 -1.252 RESID 161 (N): CB 38.203 38.203 39.091 -0.888 RESID 161 (N): H 8.327 8.327 7.454 0.873 RESID 162 (N): N 119.022 119.022 118.356 0.666 RESID 162 (N): C 175.690 175.690 174.061 1.629 RESID 162 (N): CA 53.424 53.424 53.053 0.371 RESID 162 (N): CB 38.203 38.203 40.422 -2.219 RESID 162 (N): H 8.363 8.363 8.580 -0.217 RESID 163 (A): N 123.275 123.275 125.900 -2.625 RESID 163 (A): C 178.598 178.598 178.683 -0.085 RESID 163 (A): CA 53.238 53.238 52.588 0.650 RESID 163 (A): CB 17.611 17.611 19.312 -1.702 RESID 163 (A): H 8.103 8.103 8.534 -0.431 RESID 164 (A): N 121.521 121.521 122.834 -1.313 RESID 164 (A): C 178.642 178.642 178.157 0.485 RESID 164 (A): CA 52.584 52.584 53.862 -1.278 RESID 164 (A): CB 17.819 17.819 18.118 -0.299 RESID 164 (A): H 8.053 8.053 8.613 -0.560 RESID 165 (A): N 122.101 122.101 119.666 2.435 RESID 165 (A): C 179.124 179.124 178.114 1.010 RESID 165 (A): CA 53.139 53.139 51.043 2.096 RESID 165 (A): CB 17.978 17.978 18.528 -0.550 RESID 165 (A): H 7.949 7.949 8.213 -0.264 RESID 166 (E): N 118.381 118.381 120.136 -1.755 RESID 166 (E): C 177.664 177.664 177.550 0.114 RESID 166 (E): CA 57.088 57.088 58.859 -1.772 RESID 166 (E): CB 28.354 28.354 29.543 -1.188 RESID 166 (E): H 8.202 8.202 7.700 0.502 RESID 167 (S): N 115.193 115.193 113.569 1.624 RESID 167 (S): C 175.312 175.312 175.646 -0.334 RESID 167 (S): CA 58.831 58.831 60.429 -1.598 RESID 167 (S): CB 62.537 62.537 63.596 -1.059 RESID 167 (S): H 8.029 8.029 8.594 -0.565 RESID 168 (R): N 121.696 121.696 115.620 6.076 RESID 168 (R): C 176.880 176.880 175.342 1.538 RESID 168 (R): CA 56.163 56.163 56.520 -0.357 RESID 168 (R): CB 29.209 29.209 30.877 -1.668 RESID 168 (R): H 7.967 7.967 7.898 0.069 RESID 169 (K): N 120.917 120.917 121.909 -0.992 RESID 169 (K): C 177.640 177.640 174.993 2.647 RESID 169 (K): CA 56.697 56.697 56.523 0.174 RESID 169 (K): CB 31.462 31.462 31.647 -0.185 RESID 169 (K): H 8.011 8.011 8.309 -0.298 RESID 170 (G): N 109.155 109.155 106.052 3.103 RESID 170 (G): C 174.479 174.479 172.456 2.023 RESID 170 (G): CA 45.064 45.064 45.218 -0.154 RESID 170 (G): H 8.329 8.329 7.788 0.541 RESID 171 (Q): N 119.292 119.292 119.623 -0.331 RESID 171 (Q): C 176.463 176.463 175.650 0.813 RESID 171 (Q): CA 55.666 55.666 55.175 0.491 RESID 171 (Q): CB 28.199 28.199 30.117 -1.918 RESID 171 (Q): H 8.035 8.035 8.399 -0.364 RESID 172 (E): N 121.703 121.703 121.695 0.008 RESID 172 (E): C 176.414 176.414 175.909 0.505 RESID 172 (E): CA 56.341 56.341 55.735 0.606 RESID 172 (E): CB 28.821 28.821 31.284 -2.463 RESID 172 (E): H 8.405 8.405 8.672 -0.267 RESID 173 (R): N 121.852 121.852 121.477 0.375 RESID 173 (R): C 176.365 176.365 175.591 0.774 RESID 173 (R): CA 56.199 56.199 56.273 -0.074 RESID 173 (R): CB 29.131 29.131 31.000 -1.869 RESID 173 (R): H 8.335 8.335 8.480 -0.145 RESID 174 (L): N 122.640 122.640 123.584 -0.944 RESID 174 (L): C 176.523 176.523 176.501 0.022 RESID 174 (L): CA 54.768 54.768 55.352 -0.584 RESID 174 (L): CB 40.784 40.784 42.679 -1.895 RESID 174 (L): H 8.082 8.082 8.452 -0.370 RESID 175 (E): N 125.909 125.909 118.348 7.561 RESID 175 (E): C 181.029 181.029 175.130 5.899 RESID 175 (E): CA 57.398 57.398 57.201 0.197 RESID 175 (E): CB 30.050 30.050 29.999 0.051 RESID 175 (E): H 7.785 7.785 8.179 -0.394 N HA C CA CB H RESID 5 (M): 1.120 ----- 0.185 1.172 -0.492 0.136 RESID 6 (S): -0.720 ----- 0.048 -2.168 -0.743 0.527 RESID 7 (Q): 1.154 ----- -1.288 -2.096 0.303 -0.134 RESID 8 (S): 0.788 ----- -0.022 -1.577 -0.547 0.263 RESID 9 (N): 2.324 ----- -0.012 -0.152 -0.991 0.826 RESID 10 (R): -1.134 ----- -0.828 -0.478 -2.203 -0.694 RESID 11 (E): -2.887 ----- 0.699 -0.170 -0.989 -0.229 RESID 12 (L): -1.032 ----- -0.672 -0.512 -0.415 -0.281 RESID 13 (V): -2.111 ----- -0.582 1.438 -0.433 -0.125 RESID 14 (V): -3.352 ----- 1.023 -0.362 -1.184 0.435 RESID 15 (D): -1.005 ----- -0.244 0.672 1.435 -0.607 RESID 16 (F): -1.291 ----- 1.074 1.103 0.113 0.388 RESID 17 (L): -2.864 ----- 0.690 -0.154 -1.551 0.614 RESID 18 (S): -1.030 ----- 1.147 0.821 0.028 -0.029 RESID 19 (Y): 3.137 ----- 0.672 -1.664 -1.152 -0.619 RESID 20 (K): -0.087 ----- 1.385 -1.737 -3.539 0.265 RESID 21 (L): -2.627 ----- 1.420 -0.586 -2.305 0.663 RESID 22 (S): 4.106 ----- 3.036 -0.336 ----- 0.784 RESID 23 (Q): 1.401 ----- -0.392 -0.345 -0.696 -0.543 RESID 24 (K): -0.200 ----- -1.180 -3.181 -1.930 -0.565 RESID 25 (G): -0.239 ----- 0.502 0.001 ----- -0.386 RESID 26 (Y): -0.032 ----- 1.336 -1.635 -0.133 0.129 RESID 27 (S): -1.232 ----- -1.596 -0.169 -1.697 0.364 RESID 28 (W): 4.449 ----- -1.169 0.075 1.105 0.088 RESID 29 (S): -1.822 ----- -1.567 -0.415 -1.297 0.338 RESID 30 (Q): -3.078 ----- -1.962 -2.259 -1.062 -0.858 RESID 31 (F): -1.517 ----- -0.209 -3.491 -1.640 -0.901 RESID 32 (S): -2.214 ----- -0.322 -0.004 -0.502 -0.529 RESID 33 (D): -3.688 ----- -0.224 -2.643 -0.503 -0.470 RESID 34 (V): 0.428 ----- 0.281 -1.946 -0.315 0.076 RESID 35 (E): 3.427 ----- 2.040 0.080 -0.370 0.507 RESID 36 (E): -0.999 ----- 1.318 -0.586 -1.117 -0.179 RESID 37 (N): 1.508 ----- 0.133 0.008 -2.177 0.238 RESID 38 (R): -0.529 ----- 0.908 -1.083 -1.665 -0.352 RESID 39 (T): 2.931 ----- 0.598 -0.783 -0.832 -0.558 RESID 40 (E): 1.439 ----- 0.546 -0.436 -0.611 0.241 RESID 41 (A): 1.493 ----- -1.312 -1.199 -1.697 0.114 RESID 43 (E): -0.193 ----- -0.018 -0.904 -0.766 -0.097 RESID 44 (G): 1.040 ----- -0.317 0.060 ----- -0.128 RESID 45 (T): -0.612 ----- 0.106 -0.544 -0.141 0.032 RESID 46 (E): 2.237 ----- 0.821 0.718 -1.819 0.083 RESID 47 (S): 0.341 ----- 0.236 -0.272 -1.184 0.337 RESID 48 (E): -0.728 ----- 0.173 -1.119 -1.030 -0.337 RESID 49 (A): -0.162 ----- 1.501 -0.765 -0.847 -0.474 RESID 50 (V): -0.157 ----- -1.053 -0.997 -1.131 0.144 RESID 51 (K): -2.128 ----- -0.133 -0.697 -0.831 -0.758 RESID 52 (Q): -2.273 ----- -0.399 0.049 -1.522 0.022 RESID 53 (A): -2.652 ----- 0.761 -0.366 -0.865 -0.241 RESID 54 (L): 0.788 ----- 0.539 0.287 -1.330 0.132 RESID 55 (R): -0.463 ----- 0.365 1.062 -0.655 -0.207 RESID 56 (E): -4.452 ----- 1.566 -0.276 -1.420 -0.196 RESID 57 (A): 1.580 ----- 2.130 -0.142 -0.009 0.475 RESID 58 (G): 1.967 ----- -0.627 -0.292 ----- 0.505 RESID 59 (D): -0.347 ----- 0.721 0.002 -1.706 -0.246 RESID 60 (E): -0.295 ----- -0.123 -0.322 -1.796 -0.083 RESID 61 (F): 0.472 ----- -0.659 -0.159 -1.033 0.298 RESID 62 (E): -3.277 ----- 0.042 -1.345 -1.772 -0.440 RESID 63 (L): -1.566 ----- 0.455 -0.263 -0.903 -0.410 RESID 64 (R): -0.342 ----- 1.436 0.484 -1.748 0.058 RESID 65 (Y): 1.441 ----- 0.893 -0.521 -2.004 0.037 RESID 66 (R): -1.171 ----- 1.619 0.968 -1.361 -1.138 RESID 67 (R): -1.128 ----- -0.536 -1.327 -1.418 0.245 RESID 68 (A): -0.949 ----- 2.336 -0.234 -0.387 -0.462 RESID 69 (F): -2.271 ----- 0.424 -1.441 -0.941 0.178 RESID 70 (S): 1.636 ----- 1.232 -0.711 -0.918 0.259 RESID 71 (D): -0.927 ----- -0.131 -0.721 -1.409 0.844 RESID 72 (L): 0.470 ----- -0.085 -0.873 -0.509 -0.716 RESID 73 (T): -4.545 ----- 1.618 -0.723 -0.878 0.353 RESID 74 (S): -0.035 ----- -0.555 -0.526 -0.706 -0.504 RESID 75 (Q): -1.037 ----- -0.225 -0.122 -1.331 0.219 RESID 76 (L): 1.440 ----- -1.423 -0.705 1.556 -0.057 RESID 77 (H): 0.908 ----- 0.879 -2.779 -0.306 -0.301 RESID 78 (I): -0.304 ----- -0.733 1.325 -1.633 0.655 RESID 79 (T): -2.549 ----- -0.030 0.293 -0.732 0.238 RESID 84 (Y): -1.048 ----- -0.536 -2.096 -1.759 0.217 RESID 85 (Q): -4.150 ----- -0.006 0.432 -1.466 -0.364 RESID 86 (S): -1.071 ----- 2.130 0.327 0.351 -0.971 RESID 88 (E): -0.342 ----- -1.709 -1.252 -0.133 0.248 RESID 89 (Q): -3.788 ----- -0.066 -0.468 -1.462 -0.548 RESID 90 (V): 1.747 ----- 0.029 0.264 -0.120 -0.569 RESID 91 (V): -2.968 ----- -0.283 -0.800 -0.557 -0.802 RESID 92 (N): -0.498 ----- 2.310 -1.370 -2.796 -0.038 RESID 93 (E): -0.856 ----- 0.221 -0.737 -2.032 -0.650 RESID 94 (L): 2.347 ----- 1.524 -0.014 -2.193 -0.159 RESID 95 (F): -3.128 ----- -0.066 1.643 -0.244 -0.478 RESID 96 (R): 2.126 ----- 0.841 0.132 -1.903 -0.450 RESID 97 (D): 0.476 ----- 0.706 -0.278 -2.002 0.400 RESID 98 (G): 1.580 ----- 0.194 -1.107 ----- -0.379 RESID 99 (V): -0.390 ----- -0.833 -1.017 -1.849 -0.311 RESID 100 (N): 0.528 ----- -1.335 -2.614 0.945 -1.628 RESID 101 (W): -2.910 ----- 1.953 0.376 1.391 -0.015 RESID 102 (G): 1.958 ----- 3.285 3.046 ----- 1.502 RESID 103 (R): 0.156 ----- 0.924 0.207 1.072 0.918 RESID 104 (I): 2.304 ----- 0.513 1.884 -1.681 0.322 RESID 105 (V): 1.076 ----- 0.701 0.557 -0.299 0.969 RESID 106 (A): -1.152 ----- -0.800 0.782 -1.508 -0.256 RESID 107 (F): -1.461 ----- -0.923 -0.137 -1.909 -0.482 RESID 108 (F): 1.535 ----- 0.802 0.747 -2.928 -0.362 RESID 109 (S): -0.816 ----- 0.992 1.773 ----- 1.158 RESID 110 (F): 1.591 ----- -2.093 0.291 -0.436 0.459 RESID 111 (G): -0.647 ----- 0.842 0.708 ----- -0.572 RESID 112 (G): -2.085 ----- -1.223 0.933 ----- 0.966 RESID 113 (A): -0.716 ----- 2.472 -0.277 -1.197 0.218 RESID 114 (L): -1.354 ----- 1.962 -0.866 -0.809 0.088 RESID 115 (C): 0.867 ----- -1.288 2.860 -0.761 -0.186 RESID 116 (V): -3.271 ----- -0.668 0.087 -0.863 0.184 RESID 117 (E): -0.939 ----- -0.775 -0.662 -1.575 0.003 RESID 118 (S): -2.251 ----- -0.921 1.401 -2.114 -0.207 RESID 119 (V): -1.445 ----- 2.221 1.706 -1.753 -0.350 RESID 120 (D): 0.948 ----- 0.813 0.486 -0.707 0.058 RESID 121 (K): -1.133 ----- -0.385 -1.101 -2.437 0.243 RESID 122 (E): -2.797 ----- -0.190 -0.403 -3.059 0.107 RESID 124 (Q): 0.340 ----- 0.470 2.481 -2.990 0.693 RESID 125 (V): 0.945 ----- 0.671 0.461 -1.469 -0.573 RESID 126 (L): 4.076 ----- -0.064 -1.193 -2.730 -0.108 RESID 127 (V): -2.706 ----- -1.000 0.858 -1.152 -0.841 RESID 128 (S): -3.796 ----- 0.283 -0.763 -1.085 -0.304 RESID 129 (R): 0.524 ----- -3.089 -1.329 -2.262 -1.220 RESID 130 (I): 0.106 ----- 0.478 -0.752 -1.147 -0.707 RESID 131 (A): -3.983 ----- 0.444 -0.563 -1.014 -1.145 RESID 132 (A): -1.261 ----- 1.722 -0.024 -1.817 -0.653 RESID 133 (W): 0.071 ----- 1.591 -3.128 -2.216 0.405 RESID 134 (M): -0.619 ----- 0.068 0.362 0.988 0.313 RESID 135 (A): -0.338 ----- -0.123 0.445 -1.407 -0.057 RESID 136 (T): -0.402 ----- -0.888 -0.898 -0.628 0.531 RESID 137 (Y): 1.196 ----- 2.615 2.592 -0.010 1.311 RESID 138 (L): -1.088 ----- 0.534 0.820 -0.228 0.561 RESID 139 (N): 1.793 ----- -1.040 1.003 0.613 0.468 RESID 140 (D): -3.534 ----- 1.003 -1.072 -1.535 0.950 RESID 141 (H): -1.883 ----- 0.288 -0.629 -2.498 0.879 RESID 142 (L): -4.605 ----- -1.136 -2.407 0.943 -0.384 RESID 143 (E): 2.026 ----- -1.808 -0.281 -1.339 1.017 RESID 145 (W): -2.307 ----- 1.961 1.119 -1.462 -1.450 RESID 146 (I): 10.517 ----- 1.797 4.445 -0.882 0.837 RESID 147 (Q): -4.545 ----- 2.094 -0.482 -1.074 0.397 RESID 148 (E): -1.323 ----- -1.227 -3.216 -1.244 -0.397 RESID 149 (N): 2.902 ----- -3.314 -0.474 -1.453 -1.130 RESID 150 (G): -2.043 ----- 1.871 0.244 ----- -0.565 RESID 151 (G): 0.632 ----- -1.603 -0.655 ----- 1.229 RESID 152 (W): -3.304 ----- 0.324 0.543 -1.269 0.868 RESID 153 (D): -1.376 ----- 1.166 -0.768 -1.327 0.541 RESID 154 (T): 0.094 ----- -1.650 -0.465 -1.316 -0.177 RESID 155 (F): 0.517 ----- -0.891 0.360 -1.770 -1.833 RESID 156 (V): 0.653 ----- 0.541 -0.475 -0.051 -1.200 RESID 157 (E): -0.478 ----- -0.831 -0.700 -1.341 -0.605 RESID 158 (L): -3.878 ----- -0.578 -1.563 0.358 -0.528 RESID 159 (Y): -3.459 ----- 0.156 -0.917 -1.262 -0.261 RESID 160 (G): 2.174 ----- -0.420 0.146 ----- -0.036 RESID 161 (N): 0.195 ----- 1.104 -1.252 -0.888 0.873 RESID 162 (N): 0.666 ----- 1.629 0.371 -2.219 -0.217 RESID 163 (A): -2.625 ----- -0.085 0.650 -1.702 -0.431 RESID 164 (A): -1.313 ----- 0.485 -1.278 -0.299 -0.560 RESID 165 (A): 2.435 ----- 1.010 2.096 -0.550 -0.264 RESID 166 (E): -1.755 ----- 0.114 -1.772 -1.188 0.502 RESID 167 (S): 1.624 ----- -0.334 -1.598 -1.059 -0.565 RESID 168 (R): 6.076 ----- 1.538 -0.357 -1.668 0.069 RESID 169 (K): -0.992 ----- 2.647 0.174 -0.185 -0.298 RESID 170 (G): 3.103 ----- 2.023 -0.154 ----- 0.541 RESID 171 (Q): -0.331 ----- 0.813 0.491 -1.918 -0.364 RESID 172 (E): 0.008 ----- 0.505 0.606 -2.463 -0.267 RESID 173 (R): 0.375 ----- 0.774 -0.074 -1.869 -0.145 RESID 174 (L): -0.944 ----- 0.022 -0.584 -1.895 -0.370 RESID 175 (E): 7.561 ----- 5.899 0.197 0.051 -0.394 DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 164 Average Difference: 0.317 +/- 2.247 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: 1.273 ppm Count: 164 Average Difference: -0.291 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 164 Average Difference: 0.285 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 151 Average Difference: 1.070 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 164 Average Difference: 0.059 +/- 0.579 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 125.554 -0.768 RESID 4 (A): C 178.272 178.272 178.362 -0.090 RESID 4 (A): CA 52.566 52.566 54.911 -2.345 RESID 4 (A): CB 18.234 18.234 18.753 -0.519 RESID 4 (A): H 8.414 8.414 7.849 0.565 RESID 5 (M): N 119.681 119.681 115.513 4.168 RESID 5 (M): C 176.929 176.929 178.025 -1.096 RESID 5 (M): CA 55.594 55.594 57.058 -1.464 RESID 5 (M): CB 31.540 31.540 32.840 -1.300 RESID 5 (M): H 8.336 8.336 8.356 -0.020 RESID 6 (S): N 116.162 116.162 116.692 -0.530 RESID 6 (S): C 175.924 175.924 175.944 -0.020 RESID 6 (S): CA 59.009 59.009 61.164 -2.155 RESID 6 (S): CB 62.537 62.537 62.539 -0.002 RESID 6 (S): H 8.272 8.272 8.478 -0.206 RESID 7 (Q): N 122.263 122.263 121.549 0.714 RESID 7 (Q): C 177.027 177.027 178.195 -1.168 RESID 7 (Q): CA 56.270 56.270 58.491 -2.221 RESID 7 (Q): CB 27.739 27.739 28.075 -0.336 RESID 7 (Q): H 8.314 8.314 7.980 0.334 RESID 8 (S): N 116.625 116.625 114.774 1.851 RESID 8 (S): C 176.457 176.457 176.541 -0.084 RESID 8 (S): CA 59.650 59.650 61.614 -1.964 RESID 8 (S): CB 62.226 62.226 63.099 -0.873 RESID 8 (S): H 8.333 8.333 8.410 -0.077 RESID 9 (N): N 121.307 121.307 119.887 1.420 RESID 9 (N): C 177.419 177.419 177.486 -0.067 RESID 9 (N): CA 55.487 55.487 56.034 -0.547 RESID 9 (N): CB 37.133 37.133 38.727 -1.594 RESID 9 (N): H 8.611 8.611 8.060 0.551 RESID 10 (R): N 119.830 119.830 120.374 -0.544 RESID 10 (R): C 177.615 177.615 178.636 -1.021 RESID 10 (R): CA 59.258 59.258 59.437 -0.179 RESID 10 (R): CB 28.199 28.199 30.302 -2.103 RESID 10 (R): H 7.996 7.996 8.636 -0.640 RESID 11 (E): N 117.270 117.270 120.059 -2.789 RESID 11 (E): C 179.649 179.649 178.627 1.022 RESID 11 (E): CA 59.009 59.009 59.285 -0.276 RESID 11 (E): CB 28.121 28.121 29.415 -1.294 RESID 11 (E): H 7.885 7.885 8.403 -0.518 RESID 12 (L): N 119.900 119.900 121.040 -1.140 RESID 12 (L): C 178.473 178.473 179.226 -0.753 RESID 12 (L): CA 57.693 57.693 58.123 -0.430 RESID 12 (L): CB 40.629 40.629 42.146 -1.517 RESID 12 (L): H 7.691 7.691 8.126 -0.435 RESID 13 (V): N 117.320 117.320 118.636 -1.316 RESID 13 (V): C 177.272 177.272 177.821 -0.549 RESID 13 (V): CA 67.156 67.156 66.607 0.549 RESID 13 (V): CB 31.229 31.229 32.007 -0.778 RESID 13 (V): H 7.629 7.629 7.676 -0.047 RESID 14 (V): N 116.659 116.659 120.186 -3.527 RESID 14 (V): C 178.718 178.718 178.040 0.678 RESID 14 (V): CA 66.516 66.516 66.238 0.278 RESID 14 (V): CB 30.374 30.374 31.608 -1.234 RESID 14 (V): H 8.210 8.210 7.584 0.626 RESID 15 (D): N 120.374 120.374 120.845 -0.471 RESID 15 (D): C 177.557 177.557 178.198 -0.641 RESID 15 (D): CA 58.476 58.476 57.135 1.341 RESID 15 (D): CB 42.553 42.553 40.689 1.864 RESID 15 (D): H 7.967 7.967 8.919 -0.952 RESID 16 (F): N 119.864 119.864 122.014 -2.150 RESID 16 (F): C 178.252 178.252 176.835 1.417 RESID 16 (F): CA 62.780 62.780 60.581 2.199 RESID 16 (F): CB 39.060 39.060 38.915 0.145 RESID 16 (F): H 8.228 8.228 8.142 0.086 RESID 17 (L): N 116.312 116.312 117.901 -1.589 RESID 17 (L): C 179.649 179.649 178.405 1.244 RESID 17 (L): CA 57.764 57.764 58.594 -0.830 RESID 17 (L): CB 40.085 40.085 41.250 -1.165 RESID 17 (L): H 8.766 8.766 7.813 0.953 RESID 18 (S): N 113.715 113.715 115.529 -1.814 RESID 18 (S): C 177.362 177.362 176.511 0.851 RESID 18 (S): CA 61.948 61.948 61.600 0.348 RESID 18 (S): CB 63.003 63.003 63.421 -0.418 RESID 18 (S): H 8.384 8.384 7.920 0.464 RESID 19 (Y): N 124.570 124.570 122.806 1.764 RESID 19 (Y): C 178.415 178.415 177.209 1.206 RESID 19 (Y): CA 59.764 59.764 61.058 -1.294 RESID 19 (Y): CB 37.016 37.016 38.733 -1.717 RESID 19 (Y): H 8.155 8.155 8.886 -0.731 RESID 20 (K): N 119.739 119.739 120.454 -0.715 RESID 20 (K): C 180.456 180.456 179.093 1.363 RESID 20 (K): CA 56.488 56.488 59.122 -2.634 RESID 20 (K): CB 28.159 28.159 32.169 -4.010 RESID 20 (K): H 8.224 8.224 7.871 0.353 RESID 21 (L): N 118.092 118.092 120.569 -2.477 RESID 21 (L): C 179.989 179.989 178.385 1.604 RESID 21 (L): CA 58.126 58.126 58.231 -0.105 RESID 21 (L): CB 39.608 39.608 41.776 -2.168 RESID 21 (L): H 8.586 8.586 7.977 0.609 RESID 22 (S): N 117.304 117.304 113.241 4.063 RESID 22 (S): C 180.152 180.152 177.141 3.011 RESID 22 (S): CA 61.287 61.287 61.535 -0.249 RESID 22 (S): H 8.266 8.266 7.462 0.804 RESID 23 (Q): N 122.497 122.497 120.112 2.385 RESID 23 (Q): C 177.297 177.297 177.472 -0.175 RESID 23 (Q): CA 57.942 57.942 58.123 -0.181 RESID 23 (Q): CB 27.811 27.811 28.288 -0.477 RESID 23 (Q): H 7.571 7.571 8.154 -0.583 RESID 24 (K): N 116.038 116.038 118.215 -2.177 RESID 24 (K): C 175.704 175.704 176.864 -1.160 RESID 24 (K): CA 53.495 53.495 56.612 -3.118 RESID 24 (K): CB 31.229 31.229 33.445 -2.216 RESID 24 (K): H 7.134 7.134 7.660 -0.526 RESID 25 (G): N 105.283 105.283 105.812 -0.529 RESID 25 (G): C 174.013 174.013 173.154 0.859 RESID 25 (G): CA 44.779 44.779 44.606 0.173 RESID 25 (G): H 7.483 7.483 7.916 -0.433 RESID 26 (Y): N 119.547 119.547 119.370 0.177 RESID 26 (Y): C 175.122 175.122 173.722 1.400 RESID 26 (Y): CA 55.132 55.132 56.864 -1.732 RESID 26 (Y): CB 40.080 40.080 40.341 -0.261 RESID 26 (Y): H 7.788 7.788 7.627 0.161 RESID 27 (S): N 115.088 115.088 115.975 -0.887 RESID 27 (S): C 174.452 174.452 175.573 -1.121 RESID 27 (S): CA 56.306 56.306 56.064 0.242 RESID 27 (S): CB 63.921 63.921 65.015 -1.094 RESID 27 (S): H 8.473 8.473 8.175 0.298 RESID 28 (W): N 127.014 127.014 124.065 2.949 RESID 28 (W): C 177.002 177.002 178.507 -1.505 RESID 28 (W): CA 59.472 59.472 59.597 -0.126 RESID 28 (W): CB 29.830 29.830 29.728 0.102 RESID 28 (W): H 8.897 8.897 8.588 0.309 RESID 29 (S): N 112.044 112.044 112.781 -0.737 RESID 29 (S): C 175.106 175.106 177.128 -2.022 RESID 29 (S): CA 59.472 59.472 59.782 -0.310 RESID 29 (S): CB 62.226 62.226 62.758 -0.532 RESID 29 (S): H 8.129 8.129 8.148 -0.019 RESID 30 (Q): N 119.160 119.160 122.815 -3.655 RESID 30 (Q): C 176.218 176.218 177.622 -1.404 RESID 30 (Q): CA 56.412 56.412 58.657 -2.245 RESID 30 (Q): CB 27.578 27.578 29.109 -1.531 RESID 30 (Q): H 7.370 7.370 7.860 -0.490 RESID 31 (F): N 116.277 116.277 118.230 -1.953 RESID 31 (F): C 175.217 175.217 174.418 0.799 RESID 31 (F): CA 56.234 56.234 56.102 0.132 RESID 31 (F): CB 39.066 39.066 39.801 -0.735 RESID 31 (F): H 7.248 7.248 8.416 -1.168 RESID 32 (S): N 113.683 113.683 116.278 -2.595 RESID 32 (S): C 173.793 173.793 174.913 -1.120 RESID 32 (S): CA 57.124 57.124 60.365 -3.241 RESID 32 (S): CB 63.081 63.081 63.998 -0.917 RESID 32 (S): H 7.242 7.242 7.371 -0.129 RESID 33 (D): N 122.195 122.195 118.105 4.090 RESID 33 (D): C 176.394 176.394 174.961 1.433 RESID 33 (D): CA 53.748 53.748 55.730 -1.982 RESID 33 (D): CB 40.398 40.398 40.455 -0.057 RESID 33 (D): H 8.257 8.257 8.824 -0.567 RESID 34 (V): N 118.913 118.913 115.539 3.374 RESID 34 (V): C 176.328 176.328 175.707 0.621 RESID 34 (V): CA 61.891 61.891 62.740 -0.849 RESID 34 (V): CB 32.015 32.015 32.211 -0.196 RESID 34 (V): H 7.852 7.852 7.338 0.514 RESID 35 (E): N 124.205 124.205 121.353 2.852 RESID 35 (E): C 176.586 176.586 175.949 0.637 RESID 35 (E): CA 56.057 56.057 57.715 -1.658 RESID 35 (E): CB 28.898 28.898 30.623 -1.725 RESID 35 (E): H 8.401 8.401 7.417 0.984 RESID 36 (E): N 121.670 121.670 117.712 3.958 RESID 36 (E): C 176.218 176.218 174.390 1.828 RESID 36 (E): CA 55.988 55.988 57.280 -1.292 RESID 36 (E): CB 29.442 29.442 28.603 0.839 RESID 36 (E): H 8.239 8.239 8.325 -0.086 RESID 37 (N): N 119.252 119.252 121.127 -1.875 RESID 37 (N): C 175.003 175.003 173.934 1.069 RESID 37 (N): CA 52.655 52.655 52.722 -0.067 RESID 37 (N): CB 38.212 38.212 40.027 -1.815 RESID 37 (N): H 8.412 8.412 8.528 -0.116 RESID 38 (R): N 121.622 121.622 123.683 -2.061 RESID 38 (R): C 176.610 176.610 174.750 1.860 RESID 38 (R): CA 55.364 55.364 56.702 -1.338 RESID 38 (R): CB 29.419 29.419 31.858 -2.439 RESID 38 (R): H 8.227 8.227 8.617 -0.390 RESID 39 (T): N 115.681 115.681 116.151 -0.470 RESID 39 (T): C 174.500 174.500 174.489 0.011 RESID 39 (T): CA 61.606 61.606 62.409 -0.803 RESID 39 (T): CB 69.163 69.163 69.004 0.159 RESID 39 (T): H 8.173 8.173 8.505 -0.332 RESID 40 (E): N 122.708 122.708 121.063 1.645 RESID 40 (E): C 175.728 175.728 175.062 0.666 RESID 40 (E): CA 55.772 55.772 56.746 -0.974 RESID 40 (E): CB 29.054 29.054 30.478 -1.424 RESID 40 (E): H 8.298 8.298 8.327 -0.029 RESID 41 (A): N 125.922 125.922 124.971 0.951 RESID 41 (A): C 175.557 175.557 175.887 -0.330 RESID 41 (A): CA 49.973 49.973 52.013 -2.040 RESID 41 (A): CB 17.245 17.245 17.541 -0.296 RESID 41 (A): H 8.212 8.212 8.096 0.116 RESID 43 (E): N 120.783 120.783 120.428 0.355 RESID 43 (E): C 177.174 177.174 176.828 0.346 RESID 43 (E): CA 56.341 56.341 56.956 -0.615 RESID 43 (E): CB 29.287 29.287 30.607 -1.320 RESID 43 (E): H 8.519 8.519 8.594 -0.075 RESID 44 (G): N 110.022 110.022 108.289 1.733 RESID 44 (G): C 174.773 174.773 175.162 -0.389 RESID 44 (G): CA 45.028 45.028 44.757 0.271 RESID 44 (G): H 8.429 8.429 8.230 0.199 RESID 45 (T): N 112.790 112.790 112.164 0.626 RESID 45 (T): C 175.726 175.726 175.716 0.010 RESID 45 (T): CA 61.987 61.987 62.884 -0.897 RESID 45 (T): CB 69.304 69.304 69.198 0.106 RESID 45 (T): H 8.125 8.125 8.343 -0.218 RESID 46 (E): N 122.752 122.752 120.885 1.867 RESID 46 (E): C 177.419 177.419 175.182 2.237 RESID 46 (E): CA 57.231 57.231 56.059 1.172 RESID 46 (E): CB 28.199 28.199 29.701 -1.502 RESID 46 (E): H 8.765 8.765 8.655 0.110 RESID 47 (S): N 114.895 114.895 112.380 2.515 RESID 47 (S): C 175.826 175.826 174.836 0.990 RESID 47 (S): CA 58.582 58.582 57.991 0.591 RESID 47 (S): CB 62.537 62.537 64.318 -1.781 RESID 47 (S): H 8.355 8.355 7.903 0.452 RESID 48 (E): N 122.429 122.429 123.245 -0.816 RESID 48 (E): C 178.099 178.099 177.666 0.433 RESID 48 (E): CA 58.618 58.618 59.152 -0.534 RESID 48 (E): CB 28.475 28.475 29.667 -1.192 RESID 48 (E): H 8.139 8.139 8.819 -0.680 RESID 49 (A): N 120.374 120.374 121.542 -1.168 RESID 49 (A): C 180.843 180.843 179.076 1.767 RESID 49 (A): CA 54.483 54.483 55.151 -0.668 RESID 49 (A): CB 17.435 17.435 18.429 -0.994 RESID 49 (A): H 8.079 8.079 7.836 0.243 RESID 50 (V): N 118.599 118.599 116.541 2.058 RESID 50 (V): C 176.921 176.921 177.307 -0.386 RESID 50 (V): CA 65.560 65.560 65.391 0.169 RESID 50 (V): CB 30.297 30.297 30.282 0.015 RESID 50 (V): H 7.419 7.419 7.545 -0.126 RESID 51 (K): N 117.469 117.469 120.730 -3.261 RESID 51 (K): C 179.061 179.061 178.947 0.114 RESID 51 (K): CA 59.223 59.223 59.753 -0.530 RESID 51 (K): CB 30.996 30.996 31.898 -0.902 RESID 51 (K): H 7.359 7.359 7.870 -0.511 RESID 52 (Q): N 115.930 115.930 118.702 -2.772 RESID 52 (Q): C 177.713 177.713 177.997 -0.284 RESID 52 (Q): CA 58.476 58.476 58.870 -0.394 RESID 52 (Q): CB 26.568 26.568 28.489 -1.921 RESID 52 (Q): H 8.025 8.025 8.013 0.012 RESID 53 (A): N 119.782 119.782 122.595 -2.813 RESID 53 (A): C 180.008 180.008 179.188 0.820 RESID 53 (A): CA 54.385 54.385 54.779 -0.394 RESID 53 (A): CB 17.515 17.515 18.639 -1.124 RESID 53 (A): H 7.655 7.655 8.007 -0.352 RESID 54 (L): N 120.443 120.443 119.631 0.812 RESID 54 (L): C 179.330 179.330 177.857 1.473 RESID 54 (L): CA 58.013 58.013 56.890 1.123 RESID 54 (L): CB 40.862 40.862 41.106 -0.244 RESID 54 (L): H 8.419 8.419 7.808 0.611 RESID 55 (R): N 118.423 118.423 119.320 -0.897 RESID 55 (R): C 178.767 178.767 178.111 0.656 RESID 55 (R): CA 60.397 60.397 59.257 1.140 RESID 55 (R): CB 28.743 28.743 29.730 -0.987 RESID 55 (R): H 8.062 8.062 7.767 0.295 RESID 56 (E): N 115.988 115.988 118.845 -2.857 RESID 56 (E): C 180.090 180.090 178.362 1.728 RESID 56 (E): CA 58.760 58.760 59.365 -0.605 RESID 56 (E): CB 28.354 28.354 29.488 -1.133 RESID 56 (E): H 7.772 7.772 8.423 -0.651 RESID 57 (A): N 122.837 122.837 120.703 2.134 RESID 57 (A): C 181.861 181.861 179.853 2.008 RESID 57 (A): CA 54.634 54.634 54.671 -0.037 RESID 57 (A): CB 18.473 18.473 18.328 0.145 RESID 57 (A): H 8.774 8.774 7.880 0.894 RESID 58 (G): N 108.409 108.409 106.237 2.172 RESID 58 (G): C 175.331 175.331 175.832 -0.501 RESID 58 (G): CA 46.668 46.668 46.571 0.097 RESID 58 (G): H 9.073 9.073 8.263 0.810 RESID 59 (D): N 122.074 122.074 121.903 0.171 RESID 59 (D): C 179.023 179.023 178.315 0.708 RESID 59 (D): CA 57.302 57.302 57.658 -0.357 RESID 59 (D): CB 38.842 38.842 41.279 -2.437 RESID 59 (D): H 8.049 8.049 8.081 -0.032 RESID 60 (E): N 120.131 120.131 119.998 0.133 RESID 60 (E): C 178.522 178.522 179.249 -0.727 RESID 60 (E): CA 59.009 59.009 59.304 -0.295 RESID 60 (E): CB 28.199 28.199 29.832 -1.633 RESID 60 (E): H 8.136 8.136 7.983 0.153 RESID 61 (F): N 121.309 121.309 119.243 2.066 RESID 61 (F): C 176.904 176.904 178.465 -1.561 RESID 61 (F): CA 61.322 61.322 61.110 0.212 RESID 61 (F): CB 38.609 38.609 38.997 -0.388 RESID 61 (F): H 8.523 8.523 8.396 0.127 RESID 62 (E): N 115.971 115.971 119.945 -3.974 RESID 62 (E): C 177.713 177.713 178.824 -1.111 RESID 62 (E): CA 58.191 58.191 59.374 -1.183 RESID 62 (E): CB 28.277 28.277 30.010 -1.733 RESID 62 (E): H 7.969 7.969 8.239 -0.270 RESID 63 (L): N 116.703 116.703 120.447 -3.744 RESID 63 (L): C 178.963 178.963 178.702 0.261 RESID 63 (L): CA 56.412 56.412 57.159 -0.747 RESID 63 (L): CB 41.406 41.406 42.424 -1.018 RESID 63 (L): H 7.347 7.347 8.127 -0.780 RESID 64 (R): N 117.453 117.453 117.146 0.307 RESID 64 (R): C 177.297 177.297 175.975 1.322 RESID 64 (R): CA 57.337 57.337 56.701 0.636 RESID 64 (R): CB 29.597 29.597 32.043 -2.446 RESID 64 (R): H 7.995 7.995 8.109 -0.114 RESID 65 (Y): N 118.956 118.956 118.406 0.550 RESID 65 (Y): C 175.278 175.278 174.433 0.845 RESID 65 (Y): CA 55.701 55.701 57.357 -1.656 RESID 65 (Y): CB 35.986 35.986 39.410 -3.424 RESID 65 (Y): H 7.909 7.909 7.727 0.182 RESID 66 (R): N 119.438 119.438 120.796 -1.358 RESID 66 (R): C 178.424 178.424 177.081 1.343 RESID 66 (R): CA 58.476 58.476 56.464 2.012 RESID 66 (R): CB 28.821 28.821 30.247 -1.427 RESID 66 (R): H 7.244 7.244 8.524 -1.280 RESID 67 (R): N 118.936 118.936 119.375 -0.439 RESID 67 (R): C 177.542 177.542 177.627 -0.085 RESID 67 (R): CA 57.444 57.444 59.364 -1.920 RESID 67 (R): CB 28.121 28.121 29.779 -1.658 RESID 67 (R): H 8.417 8.417 8.063 0.354 RESID 68 (A): N 121.797 121.797 121.495 0.302 RESID 68 (A): C 180.337 180.337 178.653 1.684 RESID 68 (A): CA 54.136 54.136 54.179 -0.043 RESID 68 (A): CB 17.467 17.467 18.194 -0.727 RESID 68 (A): H 7.827 7.827 8.212 -0.385 RESID 69 (F): N 115.986 115.986 119.222 -3.236 RESID 69 (F): C 177.468 177.468 176.972 0.496 RESID 69 (F): CA 58.049 58.049 59.313 -1.264 RESID 69 (F): CB 37.599 37.599 38.560 -0.961 RESID 69 (F): H 8.517 8.517 8.458 0.059 RESID 70 (S): N 116.526 116.526 114.485 2.041 RESID 70 (S): C 177.640 177.640 176.367 1.273 RESID 70 (S): CA 61.073 61.073 61.272 -0.198 RESID 70 (S): CB 61.993 61.993 62.907 -0.914 RESID 70 (S): H 8.152 8.152 7.681 0.471 RESID 71 (D): N 121.181 121.181 122.639 -1.458 RESID 71 (D): C 178.546 178.546 178.613 -0.067 RESID 71 (D): CA 56.448 56.448 56.877 -0.429 RESID 71 (D): CB 39.231 39.231 40.387 -1.156 RESID 71 (D): H 8.356 8.356 7.635 0.721 RESID 72 (L): N 120.747 120.747 120.856 -0.109 RESID 72 (L): C 178.963 178.963 178.501 0.462 RESID 72 (L): CA 57.444 57.444 57.993 -0.549 RESID 72 (L): CB 41.017 41.017 42.227 -1.210 RESID 72 (L): H 7.738 7.738 8.559 -0.821 RESID 73 (T): N 109.432 109.432 113.444 -4.012 RESID 73 (T): C 177.481 177.481 176.386 1.095 RESID 73 (T): CA 65.128 65.128 66.094 -0.966 RESID 73 (T): CB 67.720 67.720 68.264 -0.544 RESID 73 (T): H 8.296 8.296 7.508 0.788 RESID 74 (S): N 115.862 115.862 115.186 0.676 RESID 74 (S): C 175.361 175.361 176.371 -1.010 RESID 74 (S): CA 60.112 60.112 60.485 -0.373 RESID 74 (S): CB 62.537 62.537 62.734 -0.197 RESID 74 (S): H 7.629 7.629 8.478 -0.849 RESID 75 (Q): N 118.551 118.551 119.282 -0.731 RESID 75 (Q): C 176.316 176.316 177.193 -0.877 RESID 75 (Q): CA 56.804 56.804 57.696 -0.891 RESID 75 (Q): CB 28.277 28.277 29.790 -1.513 RESID 75 (Q): H 7.640 7.640 7.848 -0.208 RESID 76 (L): N 118.313 118.313 120.217 -1.904 RESID 76 (L): C 174.160 174.160 175.626 -1.466 RESID 76 (L): CA 54.740 54.740 55.334 -0.594 RESID 76 (L): CB 42.727 42.727 43.536 -0.809 RESID 76 (L): H 7.411 7.411 7.508 -0.097 RESID 77 (H): N 120.104 120.104 113.187 6.917 RESID 77 (H): C 174.528 174.528 174.795 -0.267 RESID 77 (H): CA 54.207 54.207 55.838 -1.631 RESID 77 (H): CB 27.966 27.966 26.314 1.652 RESID 77 (H): H 8.117 8.117 8.125 -0.008 RESID 78 (I): N 122.298 122.298 120.018 2.280 RESID 78 (I): C 174.240 174.240 176.240 -2.000 RESID 78 (I): CA 61.402 61.402 63.354 -1.952 RESID 78 (I): CB 37.591 37.591 37.968 -0.377 RESID 78 (I): H 8.655 8.655 7.736 0.919 RESID 79 (T): N 116.442 116.442 117.296 -0.854 RESID 79 (T): C 174.291 174.291 173.174 1.117 RESID 79 (T): CA 61.632 61.632 62.059 -0.427 RESID 79 (T): CB 68.704 68.704 68.421 0.283 RESID 79 (T): H 8.245 8.245 8.523 -0.278 RESID 84 (Y): N 120.888 120.888 121.445 -0.557 RESID 84 (Y): C 176.708 176.708 177.065 -0.357 RESID 84 (Y): CA 60.432 60.432 59.898 0.534 RESID 84 (Y): CB 36.745 36.745 37.801 -1.056 RESID 84 (Y): H 8.733 8.733 8.447 0.286 RESID 85 (Q): N 114.530 114.530 118.187 -3.657 RESID 85 (Q): C 178.473 178.473 178.506 -0.033 RESID 85 (Q): CA 59.294 59.294 59.641 -0.346 RESID 85 (Q): CB 26.801 26.801 27.981 -1.180 RESID 85 (Q): H 8.413 8.413 8.593 -0.180 RESID 86 (S): N 114.032 114.032 116.159 -2.127 RESID 86 (S): C 178.473 178.473 176.348 2.125 RESID 86 (S): CA 62.175 62.175 61.775 0.400 RESID 86 (S): CB 63.252 63.252 62.987 0.265 RESID 86 (S): H 7.258 7.258 7.706 -0.448 RESID 88 (E): N 119.386 119.386 118.510 0.876 RESID 88 (E): C 177.199 177.199 178.867 -1.668 RESID 88 (E): CA 58.582 58.582 59.490 -0.908 RESID 88 (E): CB 28.976 28.976 28.885 0.091 RESID 88 (E): H 8.534 8.534 7.907 0.627 RESID 89 (Q): N 114.678 114.678 119.942 -5.264 RESID 89 (Q): C 178.669 178.669 178.423 0.246 RESID 89 (Q): CA 58.582 58.582 58.986 -0.404 RESID 89 (Q): CB 27.422 27.422 28.913 -1.491 RESID 89 (Q): H 7.500 7.500 7.464 0.036 RESID 90 (V): N 118.174 118.174 119.699 -1.525 RESID 90 (V): C 178.081 178.081 177.496 0.585 RESID 90 (V): CA 65.555 65.555 65.521 0.034 RESID 90 (V): CB 30.607 30.607 31.123 -0.516 RESID 90 (V): H 7.017 7.017 8.126 -1.109 RESID 91 (V): N 119.489 119.489 119.548 -0.059 RESID 91 (V): C 177.914 177.914 177.567 0.347 RESID 91 (V): CA 65.769 65.769 66.062 -0.293 RESID 91 (V): CB 30.291 30.291 30.525 -0.234 RESID 91 (V): H 7.833 7.833 7.597 0.236 RESID 92 (N): N 117.180 117.180 117.673 -0.493 RESID 92 (N): C 179.110 179.110 176.627 2.483 RESID 92 (N): CA 54.918 54.918 56.428 -1.510 RESID 92 (N): CB 35.968 35.968 38.520 -2.552 RESID 92 (N): H 8.368 8.368 8.326 0.042 RESID 93 (E): N 118.476 118.476 118.982 -0.506 RESID 93 (E): C 179.355 179.355 179.328 0.027 RESID 93 (E): CA 58.405 58.405 58.719 -0.314 RESID 93 (E): CB 27.733 27.733 30.191 -2.458 RESID 93 (E): H 7.213 7.213 7.766 -0.553 RESID 94 (L): N 120.889 120.889 120.934 -0.045 RESID 94 (L): C 178.473 178.473 178.442 0.031 RESID 94 (L): CA 57.017 57.017 57.085 -0.068 RESID 94 (L): CB 39.930 39.930 41.807 -1.877 RESID 94 (L): H 7.446 7.446 7.903 -0.457 RESID 95 (F): N 112.902 112.902 117.405 -4.503 RESID 95 (F): C 176.586 176.586 176.703 -0.117 RESID 95 (F): CA 57.159 57.159 58.132 -0.973 RESID 95 (F): CB 38.221 38.221 39.019 -0.798 RESID 95 (F): H 6.916 6.916 8.295 -1.379 RESID 96 (R): N 123.729 123.729 118.581 5.148 RESID 96 (R): C 177.272 177.272 176.509 0.763 RESID 96 (R): CA 59.223 59.223 57.960 1.263 RESID 96 (R): CB 28.432 28.432 30.459 -2.027 RESID 96 (R): H 7.126 7.126 7.491 -0.365 RESID 97 (D): N 116.576 116.576 115.779 0.797 RESID 97 (D): C 175.687 175.687 174.339 1.348 RESID 97 (D): CA 53.673 53.673 54.341 -0.668 RESID 97 (D): CB 40.045 40.045 43.064 -3.019 RESID 97 (D): H 8.644 8.644 7.592 1.052 RESID 98 (G): N 108.551 108.551 106.562 1.989 RESID 98 (G): C 172.690 172.690 172.347 0.343 RESID 98 (G): CA 43.250 43.250 44.956 -1.706 RESID 98 (G): H 7.463 7.463 7.547 -0.084 RESID 99 (V): N 120.630 120.630 122.730 -2.100 RESID 99 (V): C 174.503 174.503 174.512 -0.009 RESID 99 (V): CA 62.318 62.318 62.135 0.183 RESID 99 (V): CB 30.763 30.763 32.585 -1.822 RESID 99 (V): H 8.184 8.184 8.033 0.151 RESID 100 (N): N 115.485 115.485 116.771 -1.286 RESID 100 (N): C 175.239 175.239 176.656 -1.417 RESID 100 (N): CA 51.361 51.361 54.381 -3.020 RESID 100 (N): CB 38.920 38.920 38.839 0.081 RESID 100 (N): H 6.241 6.241 7.510 -1.269 RESID 101 (W): N 118.266 118.266 118.330 -0.064 RESID 101 (W): C 178.301 178.301 176.281 2.020 RESID 101 (W): CA 60.539 60.539 58.566 1.973 RESID 101 (W): CB 29.830 29.830 28.943 0.887 RESID 101 (W): H 8.409 8.409 8.334 0.075 RESID 102 (G): N 106.147 106.147 107.528 -1.381 RESID 102 (G): C 177.640 177.640 175.222 2.418 RESID 102 (G): CA 46.914 46.914 45.050 1.864 RESID 102 (G): H 8.504 8.504 7.376 1.128 RESID 103 (R): N 121.347 121.347 121.978 -0.631 RESID 103 (R): C 177.738 177.738 178.442 -0.704 RESID 103 (R): CA 57.942 57.942 58.257 -0.315 RESID 103 (R): CB 30.219 30.219 30.100 0.119 RESID 103 (R): H 8.099 8.099 8.194 -0.095 RESID 104 (I): N 120.930 120.930 120.376 0.554 RESID 104 (I): C 178.197 178.197 178.136 0.061 RESID 104 (I): CA 66.535 66.535 64.844 1.691 RESID 104 (I): CB 36.045 36.045 38.192 -2.147 RESID 104 (I): H 7.690 7.690 8.189 -0.499 RESID 105 (V): N 120.938 120.938 119.791 1.147 RESID 105 (V): C 177.854 177.854 178.294 -0.440 RESID 105 (V): CA 67.458 67.458 66.344 1.114 RESID 105 (V): CB 30.374 30.374 31.093 -0.720 RESID 105 (V): H 8.245 8.245 7.715 0.530 RESID 106 (A): N 121.165 121.165 121.957 -0.792 RESID 106 (A): C 178.284 178.284 179.134 -0.850 RESID 106 (A): CA 54.598 54.598 54.664 -0.066 RESID 106 (A): CB 17.515 17.515 18.598 -1.083 RESID 106 (A): H 7.529 7.529 7.966 -0.437 RESID 107 (F): N 119.242 119.242 121.221 -1.979 RESID 107 (F): C 176.390 176.390 176.559 -0.169 RESID 107 (F): CA 60.173 60.173 60.622 -0.449 RESID 107 (F): CB 37.087 37.087 39.100 -2.013 RESID 107 (F): H 7.974 7.974 7.949 0.025 RESID 108 (F): N 120.009 120.009 119.804 0.205 RESID 108 (F): C 177.640 177.640 176.814 0.826 RESID 108 (F): CA 62.424 62.424 60.126 2.298 RESID 108 (F): CB 35.346 35.346 38.950 -3.604 RESID 108 (F): H 7.946 7.946 8.585 -0.639 RESID 109 (S): N 114.631 114.631 116.736 -2.105 RESID 109 (S): C 177.770 177.770 176.483 1.287 RESID 109 (S): CA 63.349 63.349 61.635 1.714 RESID 109 (S): H 8.424 8.424 7.574 0.850 RESID 110 (F): N 124.230 124.230 124.208 0.022 RESID 110 (F): C 176.708 176.708 177.310 -0.602 RESID 110 (F): CA 59.614 59.614 60.562 -0.948 RESID 110 (F): CB 37.444 37.444 39.132 -1.688 RESID 110 (F): H 9.052 9.052 8.088 0.964 RESID 111 (G): N 105.893 105.893 106.127 -0.234 RESID 111 (G): C 176.795 176.795 175.925 0.870 RESID 111 (G): CA 47.376 47.376 46.600 0.776 RESID 111 (G): H 7.926 7.926 8.563 -0.637 RESID 112 (G): N 107.410 107.410 109.061 -1.651 RESID 112 (G): C 174.650 174.650 175.393 -0.743 RESID 112 (G): CA 47.305 47.305 45.878 1.427 RESID 112 (G): H 8.799 8.799 7.892 0.907 RESID 113 (A): N 124.313 124.313 125.210 -0.897 RESID 113 (A): C 181.300 181.300 179.474 1.826 RESID 113 (A): CA 54.527 54.527 54.852 -0.325 RESID 113 (A): CB 17.483 17.483 18.370 -0.887 RESID 113 (A): H 8.212 8.212 7.856 0.356 RESID 114 (L): N 118.878 118.878 118.238 0.640 RESID 114 (L): C 180.286 180.286 179.175 1.111 RESID 114 (L): CA 56.982 56.982 56.979 0.003 RESID 114 (L): CB 41.017 41.017 41.317 -0.300 RESID 114 (L): H 8.161 8.161 7.754 0.407 RESID 115 (C): N 119.002 119.002 118.112 0.890 RESID 115 (C): C 176.087 176.087 176.433 -0.346 RESID 115 (C): CA 63.944 63.944 63.239 0.705 RESID 115 (C): CB 25.635 25.635 27.277 -1.642 RESID 115 (C): H 8.070 8.070 8.006 0.064 RESID 116 (V): N 118.737 118.737 119.507 -0.770 RESID 116 (V): C 177.494 177.494 178.167 -0.673 RESID 116 (V): CA 66.762 66.762 66.076 0.686 RESID 116 (V): CB 30.763 30.763 31.282 -0.519 RESID 116 (V): H 7.995 7.995 7.385 0.610 RESID 117 (E): N 118.886 118.886 119.534 -0.648 RESID 117 (E): C 178.424 178.424 179.178 -0.754 RESID 117 (E): CA 58.760 58.760 59.452 -0.692 RESID 117 (E): CB 28.054 28.054 29.391 -1.337 RESID 117 (E): H 8.059 8.059 7.817 0.242 RESID 118 (S): N 113.417 113.417 115.739 -2.322 RESID 118 (S): C 175.607 175.607 176.475 -0.868 RESID 118 (S): CA 62.638 62.638 61.660 0.978 RESID 118 (S): CB 61.061 61.061 62.862 -1.801 RESID 118 (S): H 7.626 7.626 7.584 0.042 RESID 119 (V): N 120.612 120.612 122.494 -1.882 RESID 119 (V): C 179.713 179.713 178.196 1.517 RESID 119 (V): CA 66.225 66.225 65.892 0.333 RESID 119 (V): CB 30.079 30.079 30.617 -0.538 RESID 119 (V): H 7.297 7.297 7.877 -0.580 RESID 120 (D): N 122.546 122.546 119.745 2.801 RESID 120 (D): C 178.057 178.057 177.694 0.363 RESID 120 (D): CA 56.989 56.989 56.765 0.224 RESID 120 (D): CB 39.923 39.923 40.360 -0.437 RESID 120 (D): H 8.264 8.264 7.581 0.683 RESID 121 (K): N 115.636 115.636 117.394 -1.758 RESID 121 (K): C 175.159 175.159 175.309 -0.150 RESID 121 (K): CA 55.260 55.260 56.806 -1.546 RESID 121 (K): CB 30.775 30.775 33.092 -2.317 RESID 121 (K): H 7.558 7.558 7.396 0.162 RESID 122 (E): N 113.915 113.915 115.935 -2.020 RESID 122 (E): C 176.109 176.109 175.527 0.582 RESID 122 (E): CA 57.307 57.307 56.698 0.609 RESID 122 (E): CB 25.332 25.332 27.497 -2.165 RESID 122 (E): H 7.826 7.826 7.726 0.100 RESID 124 (Q): N 119.233 119.233 118.982 0.251 RESID 124 (Q): C 177.640 177.640 176.072 1.568 RESID 124 (Q): CA 59.472 59.472 56.444 3.028 RESID 124 (Q): CB 26.490 26.490 28.960 -2.470 RESID 124 (Q): H 8.626 8.626 8.356 0.270 RESID 125 (V): N 117.011 117.011 112.222 4.789 RESID 125 (V): C 175.826 175.826 176.549 -0.723 RESID 125 (V): CA 63.136 63.136 63.442 -0.306 RESID 125 (V): CB 30.297 30.297 29.291 1.006 RESID 125 (V): H 7.870 7.870 8.178 -0.308 RESID 126 (L): N 117.058 117.058 118.361 -1.303 RESID 126 (L): C 178.096 178.096 178.402 -0.306 RESID 126 (L): CA 55.085 55.085 57.365 -2.280 RESID 126 (L): CB 40.273 40.273 41.926 -1.653 RESID 126 (L): H 7.747 7.747 7.504 0.243 RESID 127 (V): N 119.457 119.457 120.038 -0.581 RESID 127 (V): C 177.150 177.150 177.243 -0.093 RESID 127 (V): CA 67.156 67.156 66.575 0.581 RESID 127 (V): CB 29.753 29.753 31.866 -2.113 RESID 127 (V): H 7.306 7.306 7.747 -0.441 RESID 128 (S): N 110.647 110.647 113.000 -2.353 RESID 128 (S): C 177.222 177.222 176.780 0.442 RESID 128 (S): CA 60.752 60.752 61.186 -0.434 RESID 128 (S): CB 61.605 61.605 62.867 -1.262 RESID 128 (S): H 8.237 8.237 8.601 -0.364 RESID 129 (R): N 123.100 123.100 122.292 0.808 RESID 129 (R): C 175.802 175.802 178.841 -3.039 RESID 129 (R): CA 58.227 58.227 58.382 -0.155 RESID 129 (R): CB 28.199 28.199 30.240 -2.041 RESID 129 (R): H 6.564 6.564 7.710 -1.146 RESID 130 (I): N 118.182 118.182 117.813 0.369 RESID 130 (I): C 178.156 178.156 177.961 0.195 RESID 130 (I): CA 64.346 64.346 65.559 -1.213 RESID 130 (I): CB 36.682 36.682 37.185 -0.503 RESID 130 (I): H 7.955 7.955 8.689 -0.734 RESID 131 (A): N 119.029 119.029 122.070 -3.041 RESID 131 (A): C 179.593 179.593 179.418 0.175 RESID 131 (A): CA 54.598 54.598 55.246 -0.648 RESID 131 (A): CB 17.388 17.388 18.179 -0.791 RESID 131 (A): H 7.582 7.582 8.602 -1.020 RESID 132 (A): N 120.336 120.336 121.917 -1.581 RESID 132 (A): C 181.095 181.095 179.563 1.532 RESID 132 (A): CA 54.598 54.598 54.681 -0.083 RESID 132 (A): CB 16.701 16.701 18.272 -1.571 RESID 132 (A): H 7.224 7.224 7.785 -0.561 RESID 133 (W): N 121.194 121.194 120.176 1.018 RESID 133 (W): C 179.698 179.698 179.031 0.667 RESID 133 (W): CA 57.302 57.302 59.655 -2.353 RESID 133 (W): CB 27.655 27.655 29.888 -2.233 RESID 133 (W): H 8.925 8.925 8.565 0.360 RESID 134 (M): N 116.987 116.987 118.955 -1.968 RESID 134 (M): C 178.277 178.277 178.384 -0.107 RESID 134 (M): CA 59.578 59.578 59.620 -0.042 RESID 134 (M): CB 33.559 33.559 32.921 0.638 RESID 134 (M): H 8.863 8.863 8.932 -0.069 RESID 135 (A): N 120.523 120.523 120.630 -0.107 RESID 135 (A): C 179.298 179.298 179.485 -0.187 RESID 135 (A): CA 55.433 55.433 55.658 -0.226 RESID 135 (A): CB 16.637 16.637 18.161 -1.524 RESID 135 (A): H 8.152 8.152 8.492 -0.340 RESID 136 (T): N 116.715 116.715 114.431 2.284 RESID 136 (T): C 175.106 175.106 176.227 -1.121 RESID 136 (T): CA 66.729 66.729 66.549 0.180 RESID 136 (T): CB 68.441 68.441 68.787 -0.346 RESID 136 (T): H 8.532 8.532 7.945 0.587 RESID 137 (Y): N 123.204 123.204 123.098 0.106 RESID 137 (Y): C 179.592 179.592 177.924 1.668 RESID 137 (Y): CA 63.065 63.065 62.191 0.874 RESID 137 (Y): CB 37.988 37.988 38.381 -0.393 RESID 137 (Y): H 8.809 8.809 8.014 0.795 RESID 138 (L): N 119.247 119.247 120.810 -1.563 RESID 138 (L): C 178.385 178.385 178.106 0.279 RESID 138 (L): CA 58.938 58.938 58.549 0.389 RESID 138 (L): CB 41.708 41.708 42.154 -0.446 RESID 138 (L): H 8.742 8.742 8.688 0.054 RESID 139 (N): N 117.122 117.122 115.586 1.536 RESID 139 (N): C 176.417 176.417 177.218 -0.801 RESID 139 (N): CA 56.448 56.448 55.370 1.078 RESID 139 (N): CB 38.652 38.652 38.085 0.567 RESID 139 (N): H 8.307 8.307 7.979 0.328 RESID 140 (D): N 115.394 115.394 119.859 -4.465 RESID 140 (D): C 177.919 177.919 177.279 0.640 RESID 140 (D): CA 55.953 55.953 56.934 -0.981 RESID 140 (D): CB 39.386 39.386 41.079 -1.693 RESID 140 (D): H 8.439 8.439 8.260 0.179 RESID 141 (H): N 111.695 111.695 113.927 -2.232 RESID 141 (H): C 175.949 175.949 175.828 0.121 RESID 141 (H): CA 56.057 56.057 56.796 -0.739 RESID 141 (H): CB 29.908 29.908 31.969 -2.061 RESID 141 (H): H 8.043 8.043 7.487 0.556 RESID 142 (L): N 117.054 117.054 122.256 -5.202 RESID 142 (L): C 176.530 176.530 177.800 -1.270 RESID 142 (L): CA 55.309 55.309 58.309 -3.000 RESID 142 (L): CB 42.338 42.338 41.971 0.367 RESID 142 (L): H 7.198 7.198 8.113 -0.915 RESID 143 (E): N 121.335 121.335 119.859 1.476 RESID 143 (E): C 173.964 173.964 176.091 -2.127 RESID 143 (E): CA 60.254 60.254 61.077 -0.823 RESID 143 (E): CB 26.257 26.257 27.894 -1.637 RESID 143 (E): H 8.565 8.565 7.842 0.723 RESID 145 (W): N 117.973 117.973 119.998 -2.025 RESID 145 (W): C 179.526 179.526 178.180 1.346 RESID 145 (W): CA 61.606 61.606 60.402 1.204 RESID 145 (W): CB 27.888 27.888 29.413 -1.525 RESID 145 (W): H 7.078 7.078 8.434 -1.356 RESID 146 (I): N 122.101 122.101 111.301 10.800 RESID 146 (I): C 179.110 179.110 177.474 1.636 RESID 146 (I): CA 65.334 65.334 61.724 3.610 RESID 146 (I): CB 36.822 36.822 38.461 -1.639 RESID 146 (I): H 8.389 8.389 7.728 0.661 RESID 147 (Q): N 116.344 116.344 121.991 -5.647 RESID 147 (Q): C 179.526 179.526 177.830 1.696 RESID 147 (Q): CA 58.013 58.013 59.453 -1.440 RESID 147 (Q): CB 26.723 26.723 28.307 -1.584 RESID 147 (Q): H 8.376 8.376 8.345 0.031 RESID 148 (E): N 118.913 118.913 120.347 -1.434 RESID 148 (E): C 176.880 176.880 177.960 -1.080 RESID 148 (E): CA 57.373 57.373 60.690 -3.317 RESID 148 (E): CB 28.432 28.432 29.637 -1.205 RESID 148 (E): H 7.504 7.504 8.286 -0.782 RESID 149 (N): N 116.616 116.616 112.835 3.781 RESID 149 (N): C 173.964 173.964 177.089 -3.125 RESID 149 (N): CA 53.246 53.246 53.690 -0.444 RESID 149 (N): CB 37.133 37.133 39.273 -2.140 RESID 149 (N): H 7.070 7.070 8.123 -1.053 RESID 150 (G): N 104.750 104.750 107.711 -2.961 RESID 150 (G): C 176.022 176.022 173.952 2.070 RESID 150 (G): CA 45.242 45.242 45.602 -0.360 RESID 150 (G): H 7.313 7.313 8.467 -1.154 RESID 151 (G): N 108.385 108.385 108.415 -0.030 RESID 151 (G): C 173.449 173.449 174.869 -1.420 RESID 151 (G): CA 44.032 44.032 44.849 -0.817 RESID 151 (G): H 8.452 8.452 7.559 0.893 RESID 152 (W): N 118.092 118.092 122.383 -4.291 RESID 152 (W): C 178.571 178.571 178.126 0.445 RESID 152 (W): CA 60.077 60.077 61.989 -1.912 RESID 152 (W): CB 28.588 28.588 29.684 -1.096 RESID 152 (W): H 8.644 8.644 9.286 -0.642 RESID 153 (D): N 117.758 117.758 117.940 -0.182 RESID 153 (D): C 179.796 179.796 178.693 1.103 RESID 153 (D): CA 57.302 57.302 57.632 -0.330 RESID 153 (D): CB 39.231 39.231 40.967 -1.736 RESID 153 (D): H 8.827 8.827 8.509 0.318 RESID 154 (T): N 116.817 116.817 117.234 -0.417 RESID 154 (T): C 175.352 175.352 176.294 -0.942 RESID 154 (T): CA 65.910 65.910 66.697 -0.787 RESID 154 (T): CB 67.712 67.712 68.822 -1.110 RESID 154 (T): H 7.494 7.494 7.480 0.014 RESID 155 (F): N 122.196 122.196 121.802 0.394 RESID 155 (F): C 176.831 176.831 177.584 -0.753 RESID 155 (F): CA 61.286 61.286 61.122 0.164 RESID 155 (F): CB 36.667 36.667 38.185 -1.518 RESID 155 (F): H 6.477 6.477 8.630 -2.153 RESID 156 (V): N 117.387 117.387 118.816 -1.429 RESID 156 (V): C 178.497 178.497 178.352 0.145 RESID 156 (V): CA 66.231 66.231 67.184 -0.953 RESID 156 (V): CB 30.685 30.685 31.547 -0.862 RESID 156 (V): H 7.788 7.788 8.276 -0.488 RESID 157 (E): N 119.876 119.876 119.796 0.080 RESID 157 (E): C 178.399 178.399 178.687 -0.288 RESID 157 (E): CA 58.760 58.760 59.099 -0.339 RESID 157 (E): CB 28.277 28.277 29.803 -1.526 RESID 157 (E): H 7.409 7.409 8.067 -0.658 RESID 158 (L): N 117.194 117.194 119.643 -2.449 RESID 158 (L): C 178.595 178.595 177.418 1.177 RESID 158 (L): CA 56.377 56.377 57.372 -0.995 RESID 158 (L): CB 42.571 42.571 42.725 -0.154 RESID 158 (L): H 7.584 7.584 7.872 -0.288 RESID 159 (Y): N 115.549 115.549 112.923 2.626 RESID 159 (Y): C 177.032 177.032 176.596 0.436 RESID 159 (Y): CA 59.116 59.116 58.782 0.334 RESID 159 (Y): CB 37.599 37.599 40.310 -2.711 RESID 159 (Y): H 8.099 8.099 8.028 0.071 RESID 160 (G): N 108.334 108.334 108.135 0.199 RESID 160 (G): C 173.973 173.973 174.544 -0.571 RESID 160 (G): CA 45.064 45.064 45.881 -0.817 RESID 160 (G): H 8.020 8.020 8.422 -0.402 RESID 161 (N): N 118.189 118.189 119.792 -1.603 RESID 161 (N): C 175.513 175.513 174.501 1.012 RESID 161 (N): CA 53.104 53.104 53.877 -0.773 RESID 161 (N): CB 38.203 38.203 39.266 -1.063 RESID 161 (N): H 8.327 8.327 8.018 0.309 RESID 162 (N): N 119.022 119.022 121.751 -2.729 RESID 162 (N): C 175.690 175.690 173.809 1.881 RESID 162 (N): CA 53.424 53.424 52.636 0.788 RESID 162 (N): CB 38.203 38.203 37.355 0.848 RESID 162 (N): H 8.363 8.363 8.641 -0.278 RESID 163 (A): N 123.275 123.275 124.462 -1.187 RESID 163 (A): C 178.598 178.598 178.050 0.548 RESID 163 (A): CA 53.238 53.238 53.675 -0.437 RESID 163 (A): CB 17.611 17.611 19.211 -1.600 RESID 163 (A): H 8.103 8.103 7.789 0.314 RESID 164 (A): N 121.521 121.521 121.972 -0.451 RESID 164 (A): C 178.642 178.642 178.357 0.285 RESID 164 (A): CA 52.584 52.584 54.142 -1.558 RESID 164 (A): CB 17.819 17.819 18.201 -0.382 RESID 164 (A): H 8.053 8.053 8.487 -0.434 RESID 165 (A): N 122.101 122.101 119.214 2.887 RESID 165 (A): C 179.124 179.124 178.418 0.706 RESID 165 (A): CA 53.139 53.139 52.976 0.163 RESID 165 (A): CB 17.978 17.978 19.326 -1.348 RESID 165 (A): H 7.949 7.949 7.820 0.129 RESID 166 (E): N 118.381 118.381 118.501 -0.120 RESID 166 (E): C 177.664 177.664 177.397 0.267 RESID 166 (E): CA 57.088 57.088 56.530 0.558 RESID 166 (E): CB 28.354 28.354 29.584 -1.230 RESID 166 (E): H 8.202 8.202 7.971 0.231 RESID 167 (S): N 115.193 115.193 115.899 -0.706 RESID 167 (S): C 175.312 175.312 175.282 0.030 RESID 167 (S): CA 58.831 58.831 60.259 -1.428 RESID 167 (S): CB 62.537 62.537 63.220 -0.683 RESID 167 (S): H 8.029 8.029 7.621 0.408 RESID 168 (R): N 121.696 121.696 120.260 1.436 RESID 168 (R): C 176.880 176.880 175.156 1.724 RESID 168 (R): CA 56.163 56.163 56.104 0.059 RESID 168 (R): CB 29.209 29.209 29.311 -0.102 RESID 168 (R): H 7.967 7.967 8.509 -0.542 RESID 169 (K): N 120.917 120.917 120.154 0.763 RESID 169 (K): C 177.640 177.640 177.111 0.529 RESID 169 (K): CA 56.697 56.697 57.478 -0.781 RESID 169 (K): CB 31.462 31.462 33.010 -1.548 RESID 169 (K): H 8.011 8.011 8.159 -0.148 RESID 170 (G): N 109.155 109.155 111.957 -2.802 RESID 170 (G): C 174.479 174.479 173.027 1.452 RESID 170 (G): CA 45.064 45.064 45.586 -0.522 RESID 170 (G): H 8.329 8.329 8.559 -0.230 RESID 171 (Q): N 119.292 119.292 118.075 1.217 RESID 171 (Q): C 176.463 176.463 173.972 2.491 RESID 171 (Q): CA 55.666 55.666 55.748 -0.082 RESID 171 (Q): CB 28.199 28.199 31.456 -3.257 RESID 171 (Q): H 8.035 8.035 8.118 -0.083 RESID 172 (E): N 121.703 121.703 120.695 1.008 RESID 172 (E): C 176.414 176.414 174.392 2.022 RESID 172 (E): CA 56.341 56.341 56.083 0.258 RESID 172 (E): CB 28.821 28.821 31.517 -2.696 RESID 172 (E): H 8.405 8.405 8.497 -0.092 RESID 173 (R): N 121.852 121.852 124.189 -2.337 RESID 173 (R): C 176.365 176.365 174.115 2.250 RESID 173 (R): CA 56.199 56.199 55.536 0.663 RESID 173 (R): CB 29.131 29.131 31.702 -2.571 RESID 173 (R): H 8.335 8.335 8.724 -0.389 RESID 174 (L): N 122.640 122.640 122.630 0.010 RESID 174 (L): C 176.523 176.523 175.213 1.310 RESID 174 (L): CA 54.768 54.768 54.346 0.422 RESID 174 (L): CB 40.784 40.784 45.107 -4.323 RESID 174 (L): H 8.082 8.082 8.624 -0.542 RESID 175 (E): N 125.909 125.909 119.291 6.618 RESID 175 (E): C 181.029 181.029 174.508 6.521 RESID 175 (E): CA 57.398 57.398 55.819 1.579 RESID 175 (E): CB 30.050 30.050 32.050 -2.000 RESID 175 (E): H 7.785 7.785 8.829 -1.044 N HA C CA CB H RESID 5 (M): 4.168 ----- -1.096 -1.464 -1.300 -0.020 RESID 6 (S): -0.530 ----- -0.020 -2.155 -0.002 -0.206 RESID 7 (Q): 0.714 ----- -1.168 -2.221 -0.336 0.334 RESID 8 (S): 1.851 ----- -0.084 -1.964 -0.873 -0.077 RESID 9 (N): 1.420 ----- -0.067 -0.547 -1.594 0.551 RESID 10 (R): -0.544 ----- -1.021 -0.179 -2.103 -0.640 RESID 11 (E): -2.789 ----- 1.022 -0.276 -1.294 -0.518 RESID 12 (L): -1.140 ----- -0.753 -0.430 -1.517 -0.435 RESID 13 (V): -1.316 ----- -0.549 0.549 -0.778 -0.047 RESID 14 (V): -3.527 ----- 0.678 0.278 -1.234 0.626 RESID 15 (D): -0.471 ----- -0.641 1.341 1.864 -0.952 RESID 16 (F): -2.150 ----- 1.417 2.199 0.145 0.086 RESID 17 (L): -1.589 ----- 1.244 -0.830 -1.165 0.953 RESID 18 (S): -1.814 ----- 0.851 0.348 -0.418 0.464 RESID 19 (Y): 1.764 ----- 1.206 -1.294 -1.717 -0.731 RESID 20 (K): -0.715 ----- 1.363 -2.634 -4.010 0.353 RESID 21 (L): -2.477 ----- 1.604 -0.105 -2.168 0.609 RESID 22 (S): 4.063 ----- 3.011 -0.249 ----- 0.804 RESID 23 (Q): 2.385 ----- -0.175 -0.181 -0.477 -0.583 RESID 24 (K): -2.177 ----- -1.160 -3.118 -2.216 -0.526 RESID 25 (G): -0.529 ----- 0.859 0.173 ----- -0.433 RESID 26 (Y): 0.177 ----- 1.400 -1.732 -0.261 0.161 RESID 27 (S): -0.887 ----- -1.121 0.242 -1.094 0.298 RESID 28 (W): 2.949 ----- -1.505 -0.126 0.102 0.309 RESID 29 (S): -0.737 ----- -2.022 -0.310 -0.532 -0.019 RESID 30 (Q): -3.655 ----- -1.404 -2.245 -1.531 -0.490 RESID 31 (F): -1.953 ----- 0.799 0.132 -0.735 -1.168 RESID 32 (S): -2.595 ----- -1.120 -3.241 -0.917 -0.129 RESID 33 (D): 4.090 ----- 1.433 -1.982 -0.057 -0.567 RESID 34 (V): 3.374 ----- 0.621 -0.849 -0.196 0.514 RESID 35 (E): 2.852 ----- 0.637 -1.658 -1.725 0.984 RESID 36 (E): 3.958 ----- 1.828 -1.292 0.839 -0.086 RESID 37 (N): -1.875 ----- 1.069 -0.067 -1.815 -0.116 RESID 38 (R): -2.061 ----- 1.860 -1.338 -2.439 -0.390 RESID 39 (T): -0.470 ----- 0.011 -0.803 0.159 -0.332 RESID 40 (E): 1.645 ----- 0.666 -0.974 -1.424 -0.029 RESID 41 (A): 0.951 ----- -0.330 -2.040 -0.296 0.116 RESID 43 (E): 0.355 ----- 0.346 -0.615 -1.320 -0.075 RESID 44 (G): 1.733 ----- -0.389 0.271 ----- 0.199 RESID 45 (T): 0.626 ----- 0.010 -0.897 0.106 -0.218 RESID 46 (E): 1.867 ----- 2.237 1.172 -1.502 0.110 RESID 47 (S): 2.515 ----- 0.990 0.591 -1.781 0.452 RESID 48 (E): -0.816 ----- 0.433 -0.534 -1.192 -0.680 RESID 49 (A): -1.168 ----- 1.767 -0.668 -0.994 0.243 RESID 50 (V): 2.058 ----- -0.386 0.169 0.015 -0.126 RESID 51 (K): -3.261 ----- 0.114 -0.530 -0.902 -0.511 RESID 52 (Q): -2.772 ----- -0.284 -0.394 -1.921 0.012 RESID 53 (A): -2.813 ----- 0.820 -0.394 -1.124 -0.352 RESID 54 (L): 0.812 ----- 1.473 1.123 -0.244 0.611 RESID 55 (R): -0.897 ----- 0.656 1.140 -0.987 0.295 RESID 56 (E): -2.857 ----- 1.728 -0.605 -1.133 -0.651 RESID 57 (A): 2.134 ----- 2.008 -0.037 0.145 0.894 RESID 58 (G): 2.172 ----- -0.501 0.097 ----- 0.810 RESID 59 (D): 0.171 ----- 0.708 -0.357 -2.437 -0.032 RESID 60 (E): 0.133 ----- -0.727 -0.295 -1.633 0.153 RESID 61 (F): 2.066 ----- -1.561 0.212 -0.388 0.127 RESID 62 (E): -3.974 ----- -1.111 -1.183 -1.733 -0.270 RESID 63 (L): -3.744 ----- 0.261 -0.747 -1.018 -0.780 RESID 64 (R): 0.307 ----- 1.322 0.636 -2.446 -0.114 RESID 65 (Y): 0.550 ----- 0.845 -1.656 -3.424 0.182 RESID 66 (R): -1.358 ----- 1.343 2.012 -1.427 -1.280 RESID 67 (R): -0.439 ----- -0.085 -1.920 -1.658 0.354 RESID 68 (A): 0.302 ----- 1.684 -0.043 -0.727 -0.385 RESID 69 (F): -3.236 ----- 0.496 -1.264 -0.961 0.059 RESID 70 (S): 2.041 ----- 1.273 -0.198 -0.914 0.471 RESID 71 (D): -1.458 ----- -0.067 -0.429 -1.156 0.721 RESID 72 (L): -0.109 ----- 0.462 -0.549 -1.210 -0.821 RESID 73 (T): -4.012 ----- 1.095 -0.966 -0.544 0.788 RESID 74 (S): 0.676 ----- -1.010 -0.373 -0.197 -0.849 RESID 75 (Q): -0.731 ----- -0.877 -0.891 -1.513 -0.208 RESID 76 (L): -1.904 ----- -1.466 -0.594 -0.809 -0.097 RESID 77 (H): 6.917 ----- -0.267 -1.631 1.652 -0.008 RESID 78 (I): 2.280 ----- -2.000 -1.952 -0.377 0.919 RESID 79 (T): -0.854 ----- 1.117 -0.427 0.283 -0.278 RESID 84 (Y): -0.557 ----- -0.357 0.534 -1.056 0.286 RESID 85 (Q): -3.657 ----- -0.033 -0.346 -1.180 -0.180 RESID 86 (S): -2.127 ----- 2.125 0.400 0.265 -0.448 RESID 88 (E): 0.876 ----- -1.668 -0.908 0.091 0.627 RESID 89 (Q): -5.264 ----- 0.246 -0.404 -1.491 0.036 RESID 90 (V): -1.525 ----- 0.585 0.034 -0.516 -1.109 RESID 91 (V): -0.059 ----- 0.347 -0.293 -0.234 0.236 RESID 92 (N): -0.493 ----- 2.483 -1.510 -2.552 0.042 RESID 93 (E): -0.506 ----- 0.027 -0.314 -2.458 -0.553 RESID 94 (L): -0.045 ----- 0.031 -0.068 -1.877 -0.457 RESID 95 (F): -4.503 ----- -0.117 -0.973 -0.798 -1.379 RESID 96 (R): 5.148 ----- 0.763 1.263 -2.027 -0.365 RESID 97 (D): 0.797 ----- 1.348 -0.668 -3.019 1.052 RESID 98 (G): 1.989 ----- 0.343 -1.706 ----- -0.084 RESID 99 (V): -2.100 ----- -0.009 0.183 -1.822 0.151 RESID 100 (N): -1.286 ----- -1.417 -3.020 0.081 -1.269 RESID 101 (W): -0.064 ----- 2.020 1.973 0.887 0.075 RESID 102 (G): -1.381 ----- 2.418 1.864 ----- 1.128 RESID 103 (R): -0.631 ----- -0.704 -0.315 0.119 -0.095 RESID 104 (I): 0.554 ----- 0.061 1.691 -2.147 -0.499 RESID 105 (V): 1.147 ----- -0.440 1.114 -0.720 0.530 RESID 106 (A): -0.792 ----- -0.850 -0.066 -1.083 -0.437 RESID 107 (F): -1.979 ----- -0.169 -0.449 -2.013 0.025 RESID 108 (F): 0.205 ----- 0.826 2.298 -3.604 -0.639 RESID 109 (S): -2.105 ----- 1.287 1.714 ----- 0.850 RESID 110 (F): 0.022 ----- -0.602 -0.948 -1.688 0.964 RESID 111 (G): -0.234 ----- 0.870 0.776 ----- -0.637 RESID 112 (G): -1.651 ----- -0.743 1.427 ----- 0.907 RESID 113 (A): -0.897 ----- 1.826 -0.325 -0.887 0.356 RESID 114 (L): 0.640 ----- 1.111 0.003 -0.300 0.407 RESID 115 (C): 0.890 ----- -0.346 0.705 -1.642 0.064 RESID 116 (V): -0.770 ----- -0.673 0.686 -0.519 0.610 RESID 117 (E): -0.648 ----- -0.754 -0.692 -1.337 0.242 RESID 118 (S): -2.322 ----- -0.868 0.978 -1.801 0.042 RESID 119 (V): -1.882 ----- 1.517 0.333 -0.538 -0.580 RESID 120 (D): 2.801 ----- 0.363 0.224 -0.437 0.683 RESID 121 (K): -1.758 ----- -0.150 -1.546 -2.317 0.162 RESID 122 (E): -2.020 ----- 0.582 0.609 -2.165 0.100 RESID 124 (Q): 0.251 ----- 1.568 3.028 -2.470 0.270 RESID 125 (V): 4.789 ----- -0.723 -0.306 1.006 -0.308 RESID 126 (L): -1.303 ----- -0.306 -2.280 -1.653 0.243 RESID 127 (V): -0.581 ----- -0.093 0.581 -2.113 -0.441 RESID 128 (S): -2.353 ----- 0.442 -0.434 -1.262 -0.364 RESID 129 (R): 0.808 ----- -3.039 -0.155 -2.041 -1.146 RESID 130 (I): 0.369 ----- 0.195 -1.213 -0.503 -0.734 RESID 131 (A): -3.041 ----- 0.175 -0.648 -0.791 -1.020 RESID 132 (A): -1.581 ----- 1.532 -0.083 -1.571 -0.561 RESID 133 (W): 1.018 ----- 0.667 -2.353 -2.233 0.360 RESID 134 (M): -1.968 ----- -0.107 -0.042 0.638 -0.069 RESID 135 (A): -0.107 ----- -0.187 -0.226 -1.524 -0.340 RESID 136 (T): 2.284 ----- -1.121 0.180 -0.346 0.587 RESID 137 (Y): 0.106 ----- 1.668 0.874 -0.393 0.795 RESID 138 (L): -1.563 ----- 0.279 0.389 -0.446 0.054 RESID 139 (N): 1.536 ----- -0.801 1.078 0.567 0.328 RESID 140 (D): -4.465 ----- 0.640 -0.981 -1.693 0.179 RESID 141 (H): -2.232 ----- 0.121 -0.739 -2.061 0.556 RESID 142 (L): -5.202 ----- -1.270 -3.000 0.367 -0.915 RESID 143 (E): 1.476 ----- -2.127 -0.823 -1.637 0.723 RESID 145 (W): -2.025 ----- 1.346 1.204 -1.525 -1.356 RESID 146 (I): 10.800 ----- 1.636 3.610 -1.639 0.661 RESID 147 (Q): -5.647 ----- 1.696 -1.440 -1.584 0.031 RESID 148 (E): -1.434 ----- -1.080 -3.317 -1.205 -0.782 RESID 149 (N): 3.781 ----- -3.125 -0.444 -2.140 -1.053 RESID 150 (G): -2.961 ----- 2.070 -0.360 ----- -1.154 RESID 151 (G): -0.030 ----- -1.420 -0.817 ----- 0.893 RESID 152 (W): -4.291 ----- 0.445 -1.912 -1.096 -0.642 RESID 153 (D): -0.182 ----- 1.103 -0.330 -1.736 0.318 RESID 154 (T): -0.417 ----- -0.942 -0.787 -1.110 0.014 RESID 155 (F): 0.394 ----- -0.753 0.164 -1.518 -2.153 RESID 156 (V): -1.429 ----- 0.145 -0.953 -0.862 -0.488 RESID 157 (E): 0.080 ----- -0.288 -0.339 -1.526 -0.658 RESID 158 (L): -2.449 ----- 1.177 -0.995 -0.154 -0.288 RESID 159 (Y): 2.626 ----- 0.436 0.334 -2.711 0.071 RESID 160 (G): 0.199 ----- -0.571 -0.817 ----- -0.402 RESID 161 (N): -1.603 ----- 1.012 -0.773 -1.063 0.309 RESID 162 (N): -2.729 ----- 1.881 0.788 0.848 -0.278 RESID 163 (A): -1.187 ----- 0.548 -0.437 -1.600 0.314 RESID 164 (A): -0.451 ----- 0.285 -1.558 -0.382 -0.434 RESID 165 (A): 2.887 ----- 0.706 0.163 -1.348 0.129 RESID 166 (E): -0.120 ----- 0.267 0.558 -1.230 0.231 RESID 167 (S): -0.706 ----- 0.030 -1.428 -0.683 0.408 RESID 168 (R): 1.436 ----- 1.724 0.059 -0.102 -0.542 RESID 169 (K): 0.763 ----- 0.529 -0.781 -1.548 -0.148 RESID 170 (G): -2.802 ----- 1.452 -0.522 ----- -0.230 RESID 171 (Q): 1.217 ----- 2.491 -0.082 -3.257 -0.083 RESID 172 (E): 1.008 ----- 2.022 0.258 -2.696 -0.092 RESID 173 (R): -2.337 ----- 2.250 0.663 -2.571 -0.389 RESID 174 (L): 0.010 ----- 1.310 0.422 -4.323 -0.542 RESID 175 (E): 6.618 ----- 6.521 1.579 -2.000 -1.044 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 164 Average Difference: 0.281 +/- 2.387 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: 1.277 ppm Count: 164 Average Difference: -0.338 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 164 Average Difference: 0.349 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 151 Average Difference: 1.131 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 164 Average Difference: 0.070 +/- 0.582 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 123.778 1.008 RESID 4 (A): C 178.272 178.272 178.546 -0.274 RESID 4 (A): CA 52.566 52.566 54.115 -1.549 RESID 4 (A): CB 18.234 18.234 19.038 -0.804 RESID 4 (A): H 8.414 8.414 8.508 -0.094 RESID 5 (M): N 119.681 119.681 117.124 2.557 RESID 5 (M): C 176.929 176.929 176.052 0.877 RESID 5 (M): CA 55.594 55.594 54.235 1.359 RESID 5 (M): CB 31.540 31.540 32.318 -0.778 RESID 5 (M): H 8.336 8.336 8.327 0.009 RESID 6 (S): N 116.162 116.162 116.172 -0.010 RESID 6 (S): C 175.924 175.924 176.189 -0.265 RESID 6 (S): CA 59.009 59.009 60.735 -1.726 RESID 6 (S): CB 62.537 62.537 62.345 0.192 RESID 6 (S): H 8.272 8.272 8.302 -0.030 RESID 7 (Q): N 122.263 122.263 120.910 1.353 RESID 7 (Q): C 177.027 177.027 177.837 -0.810 RESID 7 (Q): CA 56.270 56.270 58.761 -2.491 RESID 7 (Q): CB 27.739 27.739 28.017 -0.278 RESID 7 (Q): H 8.314 8.314 8.285 0.029 RESID 8 (S): N 116.625 116.625 116.400 0.225 RESID 8 (S): C 176.457 176.457 176.668 -0.211 RESID 8 (S): CA 59.650 59.650 62.464 -2.814 RESID 8 (S): CB 62.226 62.226 62.589 -0.363 RESID 8 (S): H 8.333 8.333 8.118 0.215 RESID 9 (N): N 121.307 121.307 120.137 1.170 RESID 9 (N): C 177.419 177.419 177.618 -0.199 RESID 9 (N): CA 55.487 55.487 56.277 -0.790 RESID 9 (N): CB 37.133 37.133 38.592 -1.458 RESID 9 (N): H 8.611 8.611 7.964 0.647 RESID 10 (R): N 119.830 119.830 120.300 -0.470 RESID 10 (R): C 177.615 177.615 178.285 -0.670 RESID 10 (R): CA 59.258 59.258 59.550 -0.292 RESID 10 (R): CB 28.199 28.199 30.321 -2.122 RESID 10 (R): H 7.996 7.996 7.589 0.407 RESID 11 (E): N 117.270 117.270 119.996 -2.726 RESID 11 (E): C 179.649 179.649 178.609 1.040 RESID 11 (E): CA 59.009 59.009 59.143 -0.134 RESID 11 (E): CB 28.121 28.121 29.610 -1.489 RESID 11 (E): H 7.885 7.885 8.448 -0.563 RESID 12 (L): N 119.900 119.900 120.448 -0.548 RESID 12 (L): C 178.473 178.473 178.901 -0.428 RESID 12 (L): CA 57.693 57.693 58.797 -1.104 RESID 12 (L): CB 40.629 40.629 41.843 -1.214 RESID 12 (L): H 7.691 7.691 7.949 -0.258 RESID 13 (V): N 117.320 117.320 116.663 0.657 RESID 13 (V): C 177.272 177.272 178.129 -0.857 RESID 13 (V): CA 67.156 67.156 66.584 0.572 RESID 13 (V): CB 31.229 31.229 30.709 0.520 RESID 13 (V): H 7.629 7.629 7.597 0.032 RESID 14 (V): N 116.659 116.659 121.351 -4.692 RESID 14 (V): C 178.718 178.718 177.904 0.814 RESID 14 (V): CA 66.516 66.516 66.424 0.092 RESID 14 (V): CB 30.374 30.374 31.231 -0.857 RESID 14 (V): H 8.210 8.210 7.627 0.583 RESID 15 (D): N 120.374 120.374 121.611 -1.237 RESID 15 (D): C 177.557 177.557 178.052 -0.495 RESID 15 (D): CA 58.476 58.476 57.553 0.923 RESID 15 (D): CB 42.553 42.553 40.843 1.710 RESID 15 (D): H 7.967 7.967 8.459 -0.492 RESID 16 (F): N 119.864 119.864 120.078 -0.214 RESID 16 (F): C 178.252 178.252 177.941 0.311 RESID 16 (F): CA 62.780 62.780 60.897 1.883 RESID 16 (F): CB 39.060 39.060 39.083 -0.023 RESID 16 (F): H 8.228 8.228 7.820 0.408 RESID 17 (L): N 116.312 116.312 119.959 -3.647 RESID 17 (L): C 179.649 179.649 179.130 0.519 RESID 17 (L): CA 57.764 57.764 58.209 -0.445 RESID 17 (L): CB 40.085 40.085 41.712 -1.627 RESID 17 (L): H 8.766 8.766 8.861 -0.095 RESID 18 (S): N 113.715 113.715 114.881 -1.166 RESID 18 (S): C 177.362 177.362 176.493 0.869 RESID 18 (S): CA 61.948 61.948 61.330 0.618 RESID 18 (S): CB 63.003 63.003 63.213 -0.210 RESID 18 (S): H 8.384 8.384 8.209 0.175 RESID 19 (Y): N 124.570 124.570 122.656 1.914 RESID 19 (Y): C 178.415 178.415 178.313 0.102 RESID 19 (Y): CA 59.764 59.764 62.023 -2.259 RESID 19 (Y): CB 37.016 37.016 38.612 -1.596 RESID 19 (Y): H 8.155 8.155 8.609 -0.454 RESID 20 (K): N 119.739 119.739 120.156 -0.417 RESID 20 (K): C 180.456 180.456 179.216 1.240 RESID 20 (K): CA 56.488 56.488 59.563 -3.075 RESID 20 (K): CB 28.159 28.159 32.512 -4.353 RESID 20 (K): H 8.224 8.224 8.565 -0.341 RESID 21 (L): N 118.092 118.092 120.417 -2.325 RESID 21 (L): C 179.989 179.989 178.787 1.202 RESID 21 (L): CA 58.126 58.126 58.371 -0.245 RESID 21 (L): CB 39.608 39.608 41.904 -2.296 RESID 21 (L): H 8.586 8.586 8.231 0.355 RESID 22 (S): N 117.304 117.304 113.604 3.700 RESID 22 (S): C 180.152 180.152 177.335 2.817 RESID 22 (S): CA 61.287 61.287 61.781 -0.494 RESID 22 (S): H 8.266 8.266 7.884 0.382 RESID 23 (Q): N 122.497 122.497 122.393 0.104 RESID 23 (Q): C 177.297 177.297 177.668 -0.371 RESID 23 (Q): CA 57.942 57.942 58.411 -0.469 RESID 23 (Q): CB 27.811 27.811 28.695 -0.884 RESID 23 (Q): H 7.571 7.571 8.452 -0.881 RESID 24 (K): N 116.038 116.038 117.997 -1.959 RESID 24 (K): C 175.704 175.704 176.995 -1.291 RESID 24 (K): CA 53.495 53.495 56.446 -2.951 RESID 24 (K): CB 31.229 31.229 33.223 -1.994 RESID 24 (K): H 7.134 7.134 7.769 -0.635 RESID 25 (G): N 105.283 105.283 104.720 0.563 RESID 25 (G): C 174.013 174.013 173.315 0.698 RESID 25 (G): CA 44.779 44.779 44.734 0.045 RESID 25 (G): H 7.483 7.483 7.944 -0.461 RESID 26 (Y): N 119.547 119.547 120.538 -0.991 RESID 26 (Y): C 175.122 175.122 173.328 1.794 RESID 26 (Y): CA 55.132 55.132 57.112 -1.980 RESID 26 (Y): CB 40.080 40.080 39.744 0.336 RESID 26 (Y): H 7.788 7.788 7.825 -0.037 RESID 27 (S): N 115.088 115.088 118.358 -3.270 RESID 27 (S): C 174.452 174.452 175.361 -0.909 RESID 27 (S): CA 56.306 56.306 56.437 -0.131 RESID 27 (S): CB 63.921 63.921 65.044 -1.123 RESID 27 (S): H 8.473 8.473 8.016 0.457 RESID 28 (W): N 127.014 127.014 125.074 1.940 RESID 28 (W): C 177.002 177.002 177.223 -0.221 RESID 28 (W): CA 59.472 59.472 60.920 -1.448 RESID 28 (W): CB 29.830 29.830 29.613 0.218 RESID 28 (W): H 8.897 8.897 9.180 -0.283 RESID 29 (S): N 112.044 112.044 113.397 -1.353 RESID 29 (S): C 175.106 175.106 176.646 -1.540 RESID 29 (S): CA 59.472 59.472 60.240 -0.768 RESID 29 (S): CB 62.226 62.226 63.288 -1.062 RESID 29 (S): H 8.129 8.129 7.613 0.516 RESID 30 (Q): N 119.160 119.160 121.392 -2.232 RESID 30 (Q): C 176.218 176.218 177.257 -1.039 RESID 30 (Q): CA 56.412 56.412 58.327 -1.915 RESID 30 (Q): CB 27.578 27.578 28.350 -0.772 RESID 30 (Q): H 7.370 7.370 8.317 -0.947 RESID 31 (F): N 116.277 116.277 117.994 -1.717 RESID 31 (F): C 175.217 175.217 175.003 0.214 RESID 31 (F): CA 56.234 56.234 59.454 -3.220 RESID 31 (F): CB 39.066 39.066 39.223 -0.157 RESID 31 (F): H 7.248 7.248 7.656 -0.408 RESID 32 (S): N 113.683 113.683 114.429 -0.746 RESID 32 (S): C 173.793 173.793 174.080 -0.287 RESID 32 (S): CA 57.124 57.124 58.636 -1.512 RESID 32 (S): CB 63.081 63.081 64.183 -1.102 RESID 32 (S): H 7.242 7.242 7.199 0.043 RESID 33 (D): N 122.195 122.195 120.607 1.588 RESID 33 (D): C 176.394 176.394 176.533 -0.139 RESID 33 (D): CA 53.748 53.748 55.575 -1.827 RESID 33 (D): CB 40.398 40.398 40.934 -0.536 RESID 33 (D): H 8.257 8.257 8.355 -0.098 RESID 34 (V): N 118.913 118.913 118.100 0.813 RESID 34 (V): C 176.328 176.328 175.167 1.161 RESID 34 (V): CA 61.891 61.891 61.193 0.698 RESID 34 (V): CB 32.015 32.015 30.808 1.207 RESID 34 (V): H 7.852 7.852 7.674 0.178 RESID 35 (E): N 124.205 124.205 122.158 2.047 RESID 35 (E): C 176.586 176.586 175.245 1.341 RESID 35 (E): CA 56.057 56.057 55.830 0.227 RESID 35 (E): CB 28.898 28.898 31.616 -2.718 RESID 35 (E): H 8.401 8.401 8.373 0.028 RESID 36 (E): N 121.670 121.670 119.130 2.540 RESID 36 (E): C 176.218 176.218 175.378 0.840 RESID 36 (E): CA 55.988 55.988 57.599 -1.611 RESID 36 (E): CB 29.442 29.442 30.936 -1.494 RESID 36 (E): H 8.239 8.239 8.695 -0.456 RESID 37 (N): N 119.252 119.252 116.926 2.326 RESID 37 (N): C 175.003 175.003 175.111 -0.108 RESID 37 (N): CA 52.655 52.655 53.180 -0.525 RESID 37 (N): CB 38.212 38.212 39.413 -1.201 RESID 37 (N): H 8.412 8.412 8.270 0.142 RESID 38 (R): N 121.622 121.622 118.059 3.563 RESID 38 (R): C 176.610 176.610 175.890 0.720 RESID 38 (R): CA 55.364 55.364 55.777 -0.413 RESID 38 (R): CB 29.419 29.419 31.171 -1.752 RESID 38 (R): H 8.227 8.227 8.547 -0.320 RESID 39 (T): N 115.681 115.681 115.428 0.253 RESID 39 (T): C 174.500 174.500 174.100 0.400 RESID 39 (T): CA 61.606 61.606 62.501 -0.895 RESID 39 (T): CB 69.163 69.163 68.925 0.238 RESID 39 (T): H 8.173 8.173 7.907 0.266 RESID 40 (E): N 122.708 122.708 122.497 0.211 RESID 40 (E): C 175.728 175.728 176.708 -0.980 RESID 40 (E): CA 55.772 55.772 56.977 -1.205 RESID 40 (E): CB 29.054 29.054 30.378 -1.323 RESID 40 (E): H 8.298 8.298 8.499 -0.201 RESID 41 (A): N 125.922 125.922 123.134 2.788 RESID 41 (A): C 175.557 175.557 174.796 0.761 RESID 41 (A): CA 49.973 49.973 51.102 -1.129 RESID 41 (A): CB 17.245 17.245 19.462 -2.217 RESID 41 (A): H 8.212 8.212 7.853 0.359 RESID 43 (E): N 120.783 120.783 121.876 -1.093 RESID 43 (E): C 177.174 177.174 175.643 1.531 RESID 43 (E): CA 56.341 56.341 56.853 -0.512 RESID 43 (E): CB 29.287 29.287 30.143 -0.856 RESID 43 (E): H 8.519 8.519 8.455 0.064 RESID 44 (G): N 110.022 110.022 109.716 0.306 RESID 44 (G): C 174.773 174.773 174.681 0.092 RESID 44 (G): CA 45.028 45.028 45.355 -0.327 RESID 44 (G): H 8.429 8.429 8.303 0.126 RESID 45 (T): N 112.790 112.790 115.080 -2.290 RESID 45 (T): C 175.726 175.726 175.298 0.428 RESID 45 (T): CA 61.987 61.987 63.374 -1.387 RESID 45 (T): CB 69.304 69.304 69.334 -0.030 RESID 45 (T): H 8.125 8.125 7.655 0.470 RESID 46 (E): N 122.752 122.752 120.054 2.698 RESID 46 (E): C 177.419 177.419 176.038 1.381 RESID 46 (E): CA 57.231 57.231 56.102 1.129 RESID 46 (E): CB 28.199 28.199 29.654 -1.454 RESID 46 (E): H 8.765 8.765 8.402 0.363 RESID 47 (S): N 114.895 114.895 113.909 0.986 RESID 47 (S): C 175.826 175.826 175.557 0.269 RESID 47 (S): CA 58.582 58.582 59.472 -0.890 RESID 47 (S): CB 62.537 62.537 63.917 -1.380 RESID 47 (S): H 8.355 8.355 8.114 0.241 RESID 48 (E): N 122.429 122.429 122.270 0.159 RESID 48 (E): C 178.099 178.099 177.702 0.397 RESID 48 (E): CA 58.618 58.618 59.180 -0.562 RESID 48 (E): CB 28.475 28.475 28.863 -0.389 RESID 48 (E): H 8.139 8.139 8.521 -0.382 RESID 49 (A): N 120.374 120.374 122.347 -1.973 RESID 49 (A): C 180.843 180.843 179.525 1.318 RESID 49 (A): CA 54.483 54.483 54.818 -0.335 RESID 49 (A): CB 17.435 17.435 18.369 -0.934 RESID 49 (A): H 8.079 8.079 8.478 -0.399 RESID 50 (V): N 118.599 118.599 117.637 0.962 RESID 50 (V): C 176.921 176.921 177.967 -1.046 RESID 50 (V): CA 65.560 65.560 66.806 -1.246 RESID 50 (V): CB 30.297 30.297 31.580 -1.283 RESID 50 (V): H 7.419 7.419 7.638 -0.219 RESID 51 (K): N 117.469 117.469 120.197 -2.728 RESID 51 (K): C 179.061 179.061 178.950 0.111 RESID 51 (K): CA 59.223 59.223 59.945 -0.722 RESID 51 (K): CB 30.996 30.996 32.032 -1.036 RESID 51 (K): H 7.359 7.359 7.718 -0.359 RESID 52 (Q): N 115.930 115.930 118.523 -2.593 RESID 52 (Q): C 177.713 177.713 178.324 -0.611 RESID 52 (Q): CA 58.476 58.476 58.703 -0.227 RESID 52 (Q): CB 26.568 26.568 27.698 -1.131 RESID 52 (Q): H 8.025 8.025 7.682 0.343 RESID 53 (A): N 119.782 119.782 122.406 -2.624 RESID 53 (A): C 180.008 180.008 179.014 0.994 RESID 53 (A): CA 54.385 54.385 54.712 -0.327 RESID 53 (A): CB 17.515 17.515 18.511 -0.996 RESID 53 (A): H 7.655 7.655 8.001 -0.346 RESID 54 (L): N 120.443 120.443 120.413 0.030 RESID 54 (L): C 179.330 179.330 178.341 0.989 RESID 54 (L): CA 58.013 58.013 57.780 0.233 RESID 54 (L): CB 40.862 40.862 41.851 -0.989 RESID 54 (L): H 8.419 8.419 8.388 0.031 RESID 55 (R): N 118.423 118.423 118.351 0.072 RESID 55 (R): C 178.767 178.767 178.474 0.293 RESID 55 (R): CA 60.397 60.397 59.435 0.962 RESID 55 (R): CB 28.743 28.743 29.323 -0.580 RESID 55 (R): H 8.062 8.062 8.165 -0.103 RESID 56 (E): N 115.988 115.988 119.946 -3.958 RESID 56 (E): C 180.090 180.090 178.367 1.723 RESID 56 (E): CA 58.760 58.760 58.791 -0.031 RESID 56 (E): CB 28.354 28.354 29.376 -1.022 RESID 56 (E): H 7.772 7.772 7.821 -0.049 RESID 57 (A): N 122.837 122.837 121.952 0.885 RESID 57 (A): C 181.861 181.861 179.508 2.353 RESID 57 (A): CA 54.634 54.634 54.822 -0.188 RESID 57 (A): CB 18.473 18.473 18.548 -0.075 RESID 57 (A): H 8.774 8.774 7.938 0.836 RESID 58 (G): N 108.409 108.409 106.500 1.909 RESID 58 (G): C 175.331 175.331 175.912 -0.581 RESID 58 (G): CA 46.668 46.668 47.047 -0.379 RESID 58 (G): H 9.073 9.073 8.543 0.530 RESID 59 (D): N 122.074 122.074 121.716 0.358 RESID 59 (D): C 179.023 179.023 178.017 1.006 RESID 59 (D): CA 57.302 57.302 57.700 -0.399 RESID 59 (D): CB 38.842 38.842 41.340 -2.498 RESID 59 (D): H 8.049 8.049 8.011 0.038 RESID 60 (E): N 120.131 120.131 120.231 -0.100 RESID 60 (E): C 178.522 178.522 179.024 -0.502 RESID 60 (E): CA 59.009 59.009 59.202 -0.193 RESID 60 (E): CB 28.199 28.199 29.631 -1.432 RESID 60 (E): H 8.136 8.136 7.766 0.370 RESID 61 (F): N 121.309 121.309 119.456 1.853 RESID 61 (F): C 176.904 176.904 177.721 -0.817 RESID 61 (F): CA 61.322 61.322 61.772 -0.450 RESID 61 (F): CB 38.609 38.609 39.303 -0.694 RESID 61 (F): H 8.523 8.523 8.187 0.336 RESID 62 (E): N 115.971 115.971 119.759 -3.788 RESID 62 (E): C 177.713 177.713 178.408 -0.695 RESID 62 (E): CA 58.191 58.191 58.571 -0.380 RESID 62 (E): CB 28.277 28.277 29.337 -1.060 RESID 62 (E): H 7.969 7.969 8.092 -0.123 RESID 63 (L): N 116.703 116.703 119.755 -3.052 RESID 63 (L): C 178.963 178.963 178.679 0.284 RESID 63 (L): CA 56.412 56.412 56.420 -0.008 RESID 63 (L): CB 41.406 41.406 42.578 -1.172 RESID 63 (L): H 7.347 7.347 8.239 -0.892 RESID 64 (R): N 117.453 117.453 118.289 -0.836 RESID 64 (R): C 177.297 177.297 175.402 1.895 RESID 64 (R): CA 57.337 57.337 55.469 1.868 RESID 64 (R): CB 29.597 29.597 30.576 -0.979 RESID 64 (R): H 7.995 7.995 7.477 0.518 RESID 65 (Y): N 118.956 118.956 114.378 4.578 RESID 65 (Y): C 175.278 175.278 175.094 0.184 RESID 65 (Y): CA 55.701 55.701 57.659 -1.958 RESID 65 (Y): CB 35.986 35.986 34.934 1.052 RESID 65 (Y): H 7.909 7.909 7.575 0.334 RESID 66 (R): N 119.438 119.438 119.153 0.285 RESID 66 (R): C 178.424 178.424 178.108 0.316 RESID 66 (R): CA 58.476 58.476 55.877 2.599 RESID 66 (R): CB 28.821 28.821 30.008 -1.187 RESID 66 (R): H 7.244 7.244 7.752 -0.508 RESID 67 (R): N 118.936 118.936 124.348 -5.412 RESID 67 (R): C 177.542 177.542 178.468 -0.926 RESID 67 (R): CA 57.444 57.444 60.158 -2.714 RESID 67 (R): CB 28.121 28.121 30.025 -1.904 RESID 67 (R): H 8.417 8.417 8.989 -0.572 RESID 68 (A): N 121.797 121.797 123.718 -1.921 RESID 68 (A): C 180.337 180.337 179.569 0.768 RESID 68 (A): CA 54.136 54.136 54.796 -0.660 RESID 68 (A): CB 17.467 17.467 18.439 -0.972 RESID 68 (A): H 7.827 7.827 8.131 -0.304 RESID 69 (F): N 115.986 115.986 119.274 -3.288 RESID 69 (F): C 177.468 177.468 177.100 0.368 RESID 69 (F): CA 58.049 58.049 59.752 -1.703 RESID 69 (F): CB 37.599 37.599 38.856 -1.257 RESID 69 (F): H 8.517 8.517 8.884 -0.367 RESID 70 (S): N 116.526 116.526 115.021 1.505 RESID 70 (S): C 177.640 177.640 176.440 1.200 RESID 70 (S): CA 61.073 61.073 62.474 -1.401 RESID 70 (S): CB 61.993 61.993 62.836 -0.842 RESID 70 (S): H 8.152 8.152 8.325 -0.173 RESID 71 (D): N 121.181 121.181 122.755 -1.574 RESID 71 (D): C 178.546 178.546 178.497 0.049 RESID 71 (D): CA 56.448 56.448 57.277 -0.829 RESID 71 (D): CB 39.231 39.231 40.706 -1.475 RESID 71 (D): H 8.356 8.356 7.648 0.708 RESID 72 (L): N 120.747 120.747 120.816 -0.069 RESID 72 (L): C 178.963 178.963 178.253 0.710 RESID 72 (L): CA 57.444 57.444 57.978 -0.534 RESID 72 (L): CB 41.017 41.017 42.037 -1.020 RESID 72 (L): H 7.738 7.738 8.209 -0.471 RESID 73 (T): N 109.432 109.432 113.842 -4.410 RESID 73 (T): C 177.481 177.481 175.238 2.243 RESID 73 (T): CA 65.128 65.128 66.250 -1.122 RESID 73 (T): CB 67.720 67.720 68.496 -0.776 RESID 73 (T): H 8.296 8.296 7.835 0.461 RESID 74 (S): N 115.862 115.862 112.867 2.995 RESID 74 (S): C 175.361 175.361 176.038 -0.677 RESID 74 (S): CA 60.112 60.112 59.861 0.251 RESID 74 (S): CB 62.537 62.537 63.432 -0.895 RESID 74 (S): H 7.629 7.629 7.915 -0.286 RESID 75 (Q): N 118.551 118.551 120.203 -1.652 RESID 75 (Q): C 176.316 176.316 177.152 -0.836 RESID 75 (Q): CA 56.804 56.804 58.382 -1.578 RESID 75 (Q): CB 28.277 28.277 29.177 -0.900 RESID 75 (Q): H 7.640 7.640 7.638 0.002 RESID 76 (L): N 118.313 118.313 113.742 4.571 RESID 76 (L): C 174.160 174.160 177.036 -2.876 RESID 76 (L): CA 54.740 54.740 55.306 -0.566 RESID 76 (L): CB 42.727 42.727 44.694 -1.968 RESID 76 (L): H 7.411 7.411 7.523 -0.112 RESID 77 (H): N 120.104 120.104 116.208 3.896 RESID 77 (H): C 174.528 174.528 174.184 0.344 RESID 77 (H): CA 54.207 54.207 59.692 -5.485 RESID 77 (H): CB 27.966 27.966 29.419 -1.453 RESID 77 (H): H 8.117 8.117 8.052 0.065 RESID 78 (I): N 122.298 122.298 116.717 5.581 RESID 78 (I): C 174.240 174.240 176.007 -1.767 RESID 78 (I): CA 61.402 61.402 62.294 -0.892 RESID 78 (I): CB 37.591 37.591 40.340 -2.749 RESID 78 (I): H 8.655 8.655 8.205 0.450 RESID 79 (T): N 116.442 116.442 117.814 -1.372 RESID 79 (T): C 174.291 174.291 174.120 0.171 RESID 79 (T): CA 61.632 61.632 65.982 -4.350 RESID 79 (T): CB 68.704 68.704 66.832 1.872 RESID 79 (T): H 8.245 8.245 8.298 -0.053 RESID 84 (Y): N 120.888 120.888 119.225 1.663 RESID 84 (Y): C 176.708 176.708 178.235 -1.527 RESID 84 (Y): CA 60.432 60.432 62.638 -2.206 RESID 84 (Y): CB 36.745 36.745 38.233 -1.488 RESID 84 (Y): H 8.733 8.733 9.016 -0.283 RESID 85 (Q): N 114.530 114.530 118.431 -3.901 RESID 85 (Q): C 178.473 178.473 178.414 0.059 RESID 85 (Q): CA 59.294 59.294 59.965 -0.671 RESID 85 (Q): CB 26.801 26.801 27.699 -0.898 RESID 85 (Q): H 8.413 8.413 8.901 -0.488 RESID 86 (S): N 114.032 114.032 115.823 -1.791 RESID 86 (S): C 178.473 178.473 176.630 1.843 RESID 86 (S): CA 62.175 62.175 61.255 0.920 RESID 86 (S): CB 63.252 63.252 62.678 0.574 RESID 86 (S): H 7.258 7.258 8.166 -0.908 RESID 88 (E): N 119.386 119.386 119.166 0.220 RESID 88 (E): C 177.199 177.199 178.502 -1.303 RESID 88 (E): CA 58.582 58.582 59.386 -0.804 RESID 88 (E): CB 28.976 28.976 29.232 -0.256 RESID 88 (E): H 8.534 8.534 7.787 0.747 RESID 89 (Q): N 114.678 114.678 120.370 -5.692 RESID 89 (Q): C 178.669 178.669 177.998 0.671 RESID 89 (Q): CA 58.582 58.582 58.955 -0.373 RESID 89 (Q): CB 27.422 27.422 28.526 -1.104 RESID 89 (Q): H 7.500 7.500 7.700 -0.200 RESID 90 (V): N 118.174 118.174 119.123 -0.949 RESID 90 (V): C 178.081 178.081 177.234 0.847 RESID 90 (V): CA 65.555 65.555 66.101 -0.546 RESID 90 (V): CB 30.607 30.607 32.088 -1.481 RESID 90 (V): H 7.017 7.017 8.154 -1.137 RESID 91 (V): N 119.489 119.489 117.041 2.448 RESID 91 (V): C 177.914 177.914 177.701 0.213 RESID 91 (V): CA 65.769 65.769 66.136 -0.367 RESID 91 (V): CB 30.291 30.291 30.971 -0.680 RESID 91 (V): H 7.833 7.833 7.717 0.116 RESID 92 (N): N 117.180 117.180 118.669 -1.489 RESID 92 (N): C 179.110 179.110 177.186 1.924 RESID 92 (N): CA 54.918 54.918 56.174 -1.256 RESID 92 (N): CB 35.968 35.968 38.690 -2.722 RESID 92 (N): H 8.368 8.368 8.321 0.047 RESID 93 (E): N 118.476 118.476 119.233 -0.757 RESID 93 (E): C 179.355 179.355 179.420 -0.065 RESID 93 (E): CA 58.405 58.405 59.200 -0.795 RESID 93 (E): CB 27.733 27.733 30.005 -2.272 RESID 93 (E): H 7.213 7.213 8.102 -0.889 RESID 94 (L): N 120.889 120.889 121.153 -0.264 RESID 94 (L): C 178.473 178.473 178.658 -0.185 RESID 94 (L): CA 57.017 57.017 57.134 -0.117 RESID 94 (L): CB 39.930 39.930 41.848 -1.918 RESID 94 (L): H 7.446 7.446 7.959 -0.513 RESID 95 (F): N 112.902 112.902 118.802 -5.900 RESID 95 (F): C 176.586 176.586 176.240 0.346 RESID 95 (F): CA 57.159 57.159 59.771 -2.612 RESID 95 (F): CB 38.221 38.221 39.151 -0.930 RESID 95 (F): H 6.916 6.916 7.756 -0.840 RESID 96 (R): N 123.729 123.729 118.593 5.136 RESID 96 (R): C 177.272 177.272 177.296 -0.024 RESID 96 (R): CA 59.223 59.223 57.728 1.495 RESID 96 (R): CB 28.432 28.432 30.202 -1.770 RESID 96 (R): H 7.126 7.126 7.684 -0.558 RESID 97 (D): N 116.576 116.576 114.516 2.060 RESID 97 (D): C 175.687 175.687 176.567 -0.880 RESID 97 (D): CA 53.673 53.673 54.430 -0.757 RESID 97 (D): CB 40.045 40.045 42.543 -2.498 RESID 97 (D): H 8.644 8.644 7.863 0.781 RESID 98 (G): N 108.551 108.551 107.841 0.710 RESID 98 (G): C 172.690 172.690 172.176 0.514 RESID 98 (G): CA 43.250 43.250 45.495 -2.245 RESID 98 (G): H 7.463 7.463 7.417 0.046 RESID 99 (V): N 120.630 120.630 117.155 3.475 RESID 99 (V): C 174.503 174.503 173.395 1.108 RESID 99 (V): CA 62.318 62.318 62.427 -0.109 RESID 99 (V): CB 30.763 30.763 32.908 -2.145 RESID 99 (V): H 8.184 8.184 7.450 0.734 RESID 100 (N): N 115.485 115.485 116.844 -1.359 RESID 100 (N): C 175.239 175.239 176.957 -1.718 RESID 100 (N): CA 51.361 51.361 54.142 -2.781 RESID 100 (N): CB 38.920 38.920 38.367 0.553 RESID 100 (N): H 6.241 6.241 6.793 -0.552 RESID 101 (W): N 118.266 118.266 121.477 -3.211 RESID 101 (W): C 178.301 178.301 176.458 1.843 RESID 101 (W): CA 60.539 60.539 59.257 1.282 RESID 101 (W): CB 29.830 29.830 28.305 1.525 RESID 101 (W): H 8.409 8.409 8.203 0.206 RESID 102 (G): N 106.147 106.147 106.528 -0.381 RESID 102 (G): C 177.640 177.640 175.146 2.494 RESID 102 (G): CA 46.914 46.914 44.744 2.170 RESID 102 (G): H 8.504 8.504 7.451 1.053 RESID 103 (R): N 121.347 121.347 121.700 -0.353 RESID 103 (R): C 177.738 177.738 177.716 0.022 RESID 103 (R): CA 57.942 57.942 59.101 -1.159 RESID 103 (R): CB 30.219 30.219 30.338 -0.119 RESID 103 (R): H 8.099 8.099 8.016 0.083 RESID 104 (I): N 120.930 120.930 120.002 0.928 RESID 104 (I): C 178.197 178.197 177.534 0.663 RESID 104 (I): CA 66.535 66.535 63.035 3.500 RESID 104 (I): CB 36.045 36.045 36.604 -0.559 RESID 104 (I): H 7.690 7.690 8.036 -0.346 RESID 105 (V): N 120.938 120.938 120.170 0.768 RESID 105 (V): C 177.854 177.854 176.764 1.090 RESID 105 (V): CA 67.458 67.458 66.027 1.431 RESID 105 (V): CB 30.374 30.374 31.146 -0.772 RESID 105 (V): H 8.245 8.245 7.585 0.660 RESID 106 (A): N 121.165 121.165 122.256 -1.091 RESID 106 (A): C 178.284 178.284 178.678 -0.394 RESID 106 (A): CA 54.598 54.598 54.322 0.276 RESID 106 (A): CB 17.515 17.515 18.023 -0.508 RESID 106 (A): H 7.529 7.529 7.252 0.277 RESID 107 (F): N 119.242 119.242 119.958 -0.716 RESID 107 (F): C 176.390 176.390 176.768 -0.378 RESID 107 (F): CA 60.173 60.173 59.580 0.593 RESID 107 (F): CB 37.087 37.087 39.285 -2.198 RESID 107 (F): H 7.974 7.974 8.400 -0.426 RESID 108 (F): N 120.009 120.009 119.973 0.036 RESID 108 (F): C 177.640 177.640 176.370 1.270 RESID 108 (F): CA 62.424 62.424 60.856 1.568 RESID 108 (F): CB 35.346 35.346 38.291 -2.945 RESID 108 (F): H 7.946 7.946 8.278 -0.332 RESID 109 (S): N 114.631 114.631 116.231 -1.600 RESID 109 (S): C 177.770 177.770 176.142 1.628 RESID 109 (S): CA 63.349 63.349 61.514 1.835 RESID 109 (S): H 8.424 8.424 7.103 1.321 RESID 110 (F): N 124.230 124.230 121.833 2.397 RESID 110 (F): C 176.708 176.708 178.494 -1.786 RESID 110 (F): CA 59.614 59.614 58.387 1.227 RESID 110 (F): CB 37.444 37.444 37.981 -0.537 RESID 110 (F): H 9.052 9.052 7.993 1.059 RESID 111 (G): N 105.893 105.893 106.627 -0.734 RESID 111 (G): C 176.795 176.795 176.131 0.664 RESID 111 (G): CA 47.376 47.376 46.670 0.706 RESID 111 (G): H 7.926 7.926 8.487 -0.561 RESID 112 (G): N 107.410 107.410 108.805 -1.395 RESID 112 (G): C 174.650 174.650 175.739 -1.089 RESID 112 (G): CA 47.305 47.305 45.835 1.470 RESID 112 (G): H 8.799 8.799 7.993 0.806 RESID 113 (A): N 124.313 124.313 125.933 -1.620 RESID 113 (A): C 181.300 181.300 179.164 2.136 RESID 113 (A): CA 54.527 54.527 54.934 -0.407 RESID 113 (A): CB 17.483 17.483 18.985 -1.502 RESID 113 (A): H 8.212 8.212 7.781 0.431 RESID 114 (L): N 118.878 118.878 116.772 2.106 RESID 114 (L): C 180.286 180.286 178.546 1.740 RESID 114 (L): CA 56.982 56.982 57.910 -0.928 RESID 114 (L): CB 41.017 41.017 40.993 0.023 RESID 114 (L): H 8.161 8.161 8.150 0.011 RESID 115 (C): N 119.002 119.002 118.083 0.919 RESID 115 (C): C 176.087 176.087 176.540 -0.453 RESID 115 (C): CA 63.944 63.944 61.709 2.235 RESID 115 (C): CB 25.635 25.635 26.691 -1.056 RESID 115 (C): H 8.070 8.070 7.694 0.376 RESID 116 (V): N 118.737 118.737 122.168 -3.431 RESID 116 (V): C 177.494 177.494 177.816 -0.322 RESID 116 (V): CA 66.762 66.762 66.567 0.195 RESID 116 (V): CB 30.763 30.763 31.621 -0.858 RESID 116 (V): H 7.995 7.995 7.624 0.371 RESID 117 (E): N 118.886 118.886 120.139 -1.253 RESID 117 (E): C 178.424 178.424 178.772 -0.348 RESID 117 (E): CA 58.760 58.760 59.519 -0.759 RESID 117 (E): CB 28.054 28.054 29.502 -1.448 RESID 117 (E): H 8.059 8.059 8.021 0.038 RESID 118 (S): N 113.417 113.417 115.943 -2.526 RESID 118 (S): C 175.607 175.607 176.812 -1.205 RESID 118 (S): CA 62.638 62.638 61.687 0.951 RESID 118 (S): CB 61.061 61.061 63.356 -2.295 RESID 118 (S): H 7.626 7.626 7.591 0.035 RESID 119 (V): N 120.612 120.612 119.195 1.417 RESID 119 (V): C 179.713 179.713 177.571 2.142 RESID 119 (V): CA 66.225 66.225 66.210 0.014 RESID 119 (V): CB 30.079 30.079 31.562 -1.483 RESID 119 (V): H 7.297 7.297 7.865 -0.568 RESID 120 (D): N 122.546 122.546 120.331 2.215 RESID 120 (D): C 178.057 178.057 177.475 0.582 RESID 120 (D): CA 56.989 56.989 56.234 0.755 RESID 120 (D): CB 39.923 39.923 40.981 -1.058 RESID 120 (D): H 8.264 8.264 7.818 0.446 RESID 121 (K): N 115.636 115.636 118.167 -2.531 RESID 121 (K): C 175.159 175.159 175.552 -0.393 RESID 121 (K): CA 55.260 55.260 56.166 -0.906 RESID 121 (K): CB 30.775 30.775 32.664 -1.889 RESID 121 (K): H 7.558 7.558 7.260 0.298 RESID 122 (E): N 113.915 113.915 117.102 -3.187 RESID 122 (E): C 176.109 176.109 175.698 0.411 RESID 122 (E): CA 57.307 57.307 57.579 -0.272 RESID 122 (E): CB 25.332 25.332 28.337 -3.005 RESID 122 (E): H 7.826 7.826 7.691 0.135 RESID 124 (Q): N 119.233 119.233 120.515 -1.282 RESID 124 (Q): C 177.640 177.640 176.974 0.666 RESID 124 (Q): CA 59.472 59.472 59.017 0.455 RESID 124 (Q): CB 26.490 26.490 27.017 -0.527 RESID 124 (Q): H 8.626 8.626 8.481 0.145 RESID 125 (V): N 117.011 117.011 116.519 0.492 RESID 125 (V): C 175.826 175.826 177.169 -1.343 RESID 125 (V): CA 63.136 63.136 64.753 -1.617 RESID 125 (V): CB 30.297 30.297 30.823 -0.526 RESID 125 (V): H 7.870 7.870 7.573 0.297 RESID 126 (L): N 117.058 117.058 119.527 -2.469 RESID 126 (L): C 178.096 178.096 178.215 -0.119 RESID 126 (L): CA 55.085 55.085 56.925 -1.840 RESID 126 (L): CB 40.273 40.273 41.723 -1.450 RESID 126 (L): H 7.747 7.747 8.082 -0.335 RESID 127 (V): N 119.457 119.457 119.597 -0.140 RESID 127 (V): C 177.150 177.150 178.094 -0.944 RESID 127 (V): CA 67.156 67.156 66.928 0.228 RESID 127 (V): CB 29.753 29.753 30.955 -1.202 RESID 127 (V): H 7.306 7.306 7.898 -0.592 RESID 128 (S): N 110.647 110.647 114.563 -3.916 RESID 128 (S): C 177.222 177.222 176.922 0.300 RESID 128 (S): CA 60.752 60.752 61.450 -0.698 RESID 128 (S): CB 61.605 61.605 63.269 -1.664 RESID 128 (S): H 8.237 8.237 8.082 0.155 RESID 129 (R): N 123.100 123.100 122.211 0.889 RESID 129 (R): C 175.802 175.802 178.896 -3.094 RESID 129 (R): CA 58.227 58.227 58.699 -0.472 RESID 129 (R): CB 28.199 28.199 30.302 -2.103 RESID 129 (R): H 6.564 6.564 7.863 -1.299 RESID 130 (I): N 118.182 118.182 116.782 1.400 RESID 130 (I): C 178.156 178.156 178.092 0.064 RESID 130 (I): CA 64.346 64.346 65.181 -0.835 RESID 130 (I): CB 36.682 36.682 37.478 -0.797 RESID 130 (I): H 7.955 7.955 8.453 -0.498 RESID 131 (A): N 119.029 119.029 122.228 -3.199 RESID 131 (A): C 179.593 179.593 179.460 0.133 RESID 131 (A): CA 54.598 54.598 55.098 -0.500 RESID 131 (A): CB 17.388 17.388 18.155 -0.767 RESID 131 (A): H 7.582 7.582 8.812 -1.230 RESID 132 (A): N 120.336 120.336 121.716 -1.380 RESID 132 (A): C 181.095 181.095 179.067 2.028 RESID 132 (A): CA 54.598 54.598 55.096 -0.498 RESID 132 (A): CB 16.701 16.701 18.745 -2.044 RESID 132 (A): H 7.224 7.224 8.189 -0.965 RESID 133 (W): N 121.194 121.194 120.773 0.421 RESID 133 (W): C 179.698 179.698 178.077 1.621 RESID 133 (W): CA 57.302 57.302 60.141 -2.839 RESID 133 (W): CB 27.655 27.655 30.541 -2.886 RESID 133 (W): H 8.925 8.925 8.601 0.324 RESID 134 (M): N 116.987 116.987 117.057 -0.070 RESID 134 (M): C 178.277 178.277 177.656 0.621 RESID 134 (M): CA 59.578 59.578 58.229 1.349 RESID 134 (M): CB 33.559 33.559 31.693 1.866 RESID 134 (M): H 8.863 8.863 8.956 -0.093 RESID 135 (A): N 120.523 120.523 121.763 -1.240 RESID 135 (A): C 179.298 179.298 179.479 -0.181 RESID 135 (A): CA 55.433 55.433 55.014 0.419 RESID 135 (A): CB 16.637 16.637 18.162 -1.524 RESID 135 (A): H 8.152 8.152 8.047 0.105 RESID 136 (T): N 116.715 116.715 117.480 -0.765 RESID 136 (T): C 175.106 175.106 176.107 -1.001 RESID 136 (T): CA 66.729 66.729 67.094 -0.365 RESID 136 (T): CB 68.441 68.441 68.806 -0.365 RESID 136 (T): H 8.532 8.532 7.581 0.951 RESID 137 (Y): N 123.204 123.204 122.388 0.816 RESID 137 (Y): C 179.592 179.592 177.138 2.454 RESID 137 (Y): CA 63.065 63.065 59.880 3.186 RESID 137 (Y): CB 37.988 37.988 37.670 0.318 RESID 137 (Y): H 8.809 8.809 7.650 1.159 RESID 138 (L): N 119.247 119.247 120.461 -1.214 RESID 138 (L): C 178.385 178.385 177.969 0.416 RESID 138 (L): CA 58.938 58.938 57.994 0.944 RESID 138 (L): CB 41.708 41.708 41.882 -0.174 RESID 138 (L): H 8.742 8.742 7.842 0.900 RESID 139 (N): N 117.122 117.122 115.632 1.490 RESID 139 (N): C 176.417 176.417 177.213 -0.796 RESID 139 (N): CA 56.448 56.448 55.366 1.082 RESID 139 (N): CB 38.652 38.652 38.338 0.314 RESID 139 (N): H 8.307 8.307 7.727 0.580 RESID 140 (D): N 115.394 115.394 119.231 -3.837 RESID 140 (D): C 177.919 177.919 176.944 0.975 RESID 140 (D): CA 55.953 55.953 56.826 -0.873 RESID 140 (D): CB 39.386 39.386 40.996 -1.610 RESID 140 (D): H 8.439 8.439 8.188 0.251 RESID 141 (H): N 111.695 111.695 113.717 -2.022 RESID 141 (H): C 175.949 175.949 176.406 -0.457 RESID 141 (H): CA 56.057 56.057 56.154 -0.097 RESID 141 (H): CB 29.908 29.908 32.373 -2.466 RESID 141 (H): H 8.043 8.043 7.094 0.949 RESID 142 (L): N 117.054 117.054 122.140 -5.086 RESID 142 (L): C 176.530 176.530 177.471 -0.941 RESID 142 (L): CA 55.309 55.309 57.768 -2.459 RESID 142 (L): CB 42.338 42.338 41.588 0.750 RESID 142 (L): H 7.198 7.198 7.698 -0.500 RESID 143 (E): N 121.335 121.335 120.286 1.049 RESID 143 (E): C 173.964 173.964 175.635 -1.671 RESID 143 (E): CA 60.254 60.254 60.394 -0.140 RESID 143 (E): CB 26.257 26.257 28.247 -1.990 RESID 143 (E): H 8.565 8.565 7.761 0.804 RESID 145 (W): N 117.973 117.973 120.174 -2.201 RESID 145 (W): C 179.526 179.526 177.701 1.825 RESID 145 (W): CA 61.606 61.606 60.317 1.289 RESID 145 (W): CB 27.888 27.888 29.494 -1.605 RESID 145 (W): H 7.078 7.078 8.236 -1.158 RESID 146 (I): N 122.101 122.101 111.730 10.371 RESID 146 (I): C 179.110 179.110 176.983 2.127 RESID 146 (I): CA 65.334 65.334 61.492 3.842 RESID 146 (I): CB 36.822 36.822 38.189 -1.367 RESID 146 (I): H 8.389 8.389 7.505 0.884 RESID 147 (Q): N 116.344 116.344 121.091 -4.747 RESID 147 (Q): C 179.526 179.526 177.367 2.159 RESID 147 (Q): CA 58.013 58.013 59.150 -1.137 RESID 147 (Q): CB 26.723 26.723 27.660 -0.937 RESID 147 (Q): H 8.376 8.376 8.014 0.362 RESID 148 (E): N 118.913 118.913 119.840 -0.927 RESID 148 (E): C 176.880 176.880 177.653 -0.773 RESID 148 (E): CA 57.373 57.373 60.112 -2.740 RESID 148 (E): CB 28.432 28.432 29.583 -1.151 RESID 148 (E): H 7.504 7.504 7.876 -0.372 RESID 149 (N): N 116.616 116.616 112.938 3.678 RESID 149 (N): C 173.964 173.964 177.017 -3.053 RESID 149 (N): CA 53.246 53.246 53.551 -0.305 RESID 149 (N): CB 37.133 37.133 38.934 -1.801 RESID 149 (N): H 7.070 7.070 7.870 -0.800 RESID 150 (G): N 104.750 104.750 106.839 -2.089 RESID 150 (G): C 176.022 176.022 174.074 1.948 RESID 150 (G): CA 45.242 45.242 45.304 -0.062 RESID 150 (G): H 7.313 7.313 8.091 -0.778 RESID 151 (G): N 108.385 108.385 107.398 0.987 RESID 151 (G): C 173.449 173.449 175.643 -2.194 RESID 151 (G): CA 44.032 44.032 45.196 -1.163 RESID 151 (G): H 8.452 8.452 7.260 1.192 RESID 152 (W): N 118.092 118.092 122.124 -4.032 RESID 152 (W): C 178.571 178.571 177.921 0.650 RESID 152 (W): CA 60.077 60.077 59.528 0.549 RESID 152 (W): CB 28.588 28.588 29.030 -0.442 RESID 152 (W): H 8.644 8.644 8.497 0.147 RESID 153 (D): N 117.758 117.758 117.554 0.204 RESID 153 (D): C 179.796 179.796 178.591 1.205 RESID 153 (D): CA 57.302 57.302 57.671 -0.369 RESID 153 (D): CB 39.231 39.231 40.787 -1.556 RESID 153 (D): H 8.827 8.827 8.423 0.404 RESID 154 (T): N 116.817 116.817 117.480 -0.663 RESID 154 (T): C 175.352 175.352 176.952 -1.600 RESID 154 (T): CA 65.910 65.910 66.691 -0.781 RESID 154 (T): CB 67.712 67.712 69.128 -1.416 RESID 154 (T): H 7.494 7.494 7.632 -0.138 RESID 155 (F): N 122.196 122.196 121.662 0.534 RESID 155 (F): C 176.831 176.831 177.603 -0.772 RESID 155 (F): CA 61.286 61.286 61.031 0.255 RESID 155 (F): CB 36.667 36.667 38.292 -1.625 RESID 155 (F): H 6.477 6.477 8.796 -2.319 RESID 156 (V): N 117.387 117.387 119.079 -1.692 RESID 156 (V): C 178.497 178.497 178.014 0.483 RESID 156 (V): CA 66.231 66.231 66.572 -0.341 RESID 156 (V): CB 30.685 30.685 31.193 -0.508 RESID 156 (V): H 7.788 7.788 8.584 -0.796 RESID 157 (E): N 119.876 119.876 120.572 -0.696 RESID 157 (E): C 178.399 178.399 179.269 -0.870 RESID 157 (E): CA 58.760 58.760 59.746 -0.986 RESID 157 (E): CB 28.277 28.277 29.565 -1.288 RESID 157 (E): H 7.409 7.409 8.098 -0.689 RESID 158 (L): N 117.194 117.194 119.775 -2.581 RESID 158 (L): C 178.595 178.595 179.062 -0.467 RESID 158 (L): CA 56.377 56.377 57.591 -1.214 RESID 158 (L): CB 42.571 42.571 42.163 0.408 RESID 158 (L): H 7.584 7.584 7.937 -0.353 RESID 159 (Y): N 115.549 115.549 119.352 -3.803 RESID 159 (Y): C 177.032 177.032 177.259 -0.227 RESID 159 (Y): CA 59.116 59.116 59.855 -0.739 RESID 159 (Y): CB 37.599 37.599 38.479 -0.880 RESID 159 (Y): H 8.099 8.099 7.981 0.118 RESID 160 (G): N 108.334 108.334 107.319 1.015 RESID 160 (G): C 173.973 173.973 175.038 -1.065 RESID 160 (G): CA 45.064 45.064 45.715 -0.651 RESID 160 (G): H 8.020 8.020 8.271 -0.251 RESID 161 (N): N 118.189 118.189 118.602 -0.413 RESID 161 (N): C 175.513 175.513 174.683 0.830 RESID 161 (N): CA 53.104 53.104 53.623 -0.520 RESID 161 (N): CB 38.203 38.203 40.522 -2.319 RESID 161 (N): H 8.327 8.327 7.827 0.500 RESID 162 (N): N 119.022 119.022 116.438 2.584 RESID 162 (N): C 175.690 175.690 173.669 2.021 RESID 162 (N): CA 53.424 53.424 53.779 -0.355 RESID 162 (N): CB 38.203 38.203 40.258 -2.055 RESID 162 (N): H 8.363 8.363 8.056 0.307 RESID 163 (A): N 123.275 123.275 127.255 -3.980 RESID 163 (A): C 178.598 178.598 178.174 0.424 RESID 163 (A): CA 53.238 53.238 53.718 -0.480 RESID 163 (A): CB 17.611 17.611 19.971 -2.360 RESID 163 (A): H 8.103 8.103 8.727 -0.624 RESID 164 (A): N 121.521 121.521 121.516 0.005 RESID 164 (A): C 178.642 178.642 178.195 0.447 RESID 164 (A): CA 52.584 52.584 54.137 -1.553 RESID 164 (A): CB 17.819 17.819 18.475 -0.656 RESID 164 (A): H 8.053 8.053 8.607 -0.554 RESID 165 (A): N 122.101 122.101 118.979 3.122 RESID 165 (A): C 179.124 179.124 178.263 0.861 RESID 165 (A): CA 53.139 53.139 53.457 -0.318 RESID 165 (A): CB 17.978 17.978 19.223 -1.245 RESID 165 (A): H 7.949 7.949 7.999 -0.050 RESID 166 (E): N 118.381 118.381 118.222 0.159 RESID 166 (E): C 177.664 177.664 177.379 0.285 RESID 166 (E): CA 57.088 57.088 56.313 0.775 RESID 166 (E): CB 28.354 28.354 29.964 -1.610 RESID 166 (E): H 8.202 8.202 8.196 0.006 RESID 167 (S): N 115.193 115.193 115.923 -0.730 RESID 167 (S): C 175.312 175.312 174.380 0.932 RESID 167 (S): CA 58.831 58.831 60.643 -1.812 RESID 167 (S): CB 62.537 62.537 63.452 -0.915 RESID 167 (S): H 8.029 8.029 7.795 0.234 RESID 168 (R): N 121.696 121.696 118.456 3.240 RESID 168 (R): C 176.880 176.880 174.496 2.384 RESID 168 (R): CA 56.163 56.163 57.123 -0.960 RESID 168 (R): CB 29.209 29.209 29.009 0.200 RESID 168 (R): H 7.967 7.967 8.503 -0.536 RESID 169 (K): N 120.917 120.917 120.024 0.893 RESID 169 (K): C 177.640 177.640 175.604 2.036 RESID 169 (K): CA 56.697 56.697 55.732 0.965 RESID 169 (K): CB 31.462 31.462 34.451 -2.989 RESID 169 (K): H 8.011 8.011 7.889 0.122 RESID 170 (G): N 109.155 109.155 110.089 -0.934 RESID 170 (G): C 174.479 174.479 173.158 1.321 RESID 170 (G): CA 45.064 45.064 44.358 0.706 RESID 170 (G): H 8.329 8.329 8.462 -0.133 RESID 171 (Q): N 119.292 119.292 120.322 -1.030 RESID 171 (Q): C 176.463 176.463 175.302 1.161 RESID 171 (Q): CA 55.666 55.666 54.777 0.889 RESID 171 (Q): CB 28.199 28.199 31.241 -3.042 RESID 171 (Q): H 8.035 8.035 8.041 -0.006 RESID 172 (E): N 121.703 121.703 120.080 1.623 RESID 172 (E): C 176.414 176.414 175.288 1.126 RESID 172 (E): CA 56.341 56.341 55.233 1.109 RESID 172 (E): CB 28.821 28.821 31.029 -2.208 RESID 172 (E): H 8.405 8.405 8.591 -0.186 RESID 173 (R): N 121.852 121.852 118.593 3.259 RESID 173 (R): C 176.365 176.365 173.527 2.838 RESID 173 (R): CA 56.199 56.199 56.230 -0.030 RESID 173 (R): CB 29.131 29.131 32.157 -3.026 RESID 173 (R): H 8.335 8.335 8.644 -0.309 RESID 174 (L): N 122.640 122.640 126.741 -4.101 RESID 174 (L): C 176.523 176.523 175.312 1.211 RESID 174 (L): CA 54.768 54.768 55.060 -0.292 RESID 174 (L): CB 40.784 40.784 43.025 -2.241 RESID 174 (L): H 8.082 8.082 8.584 -0.502 RESID 175 (E): N 125.909 125.909 123.458 2.451 RESID 175 (E): C 181.029 181.029 174.362 6.667 RESID 175 (E): CA 57.398 57.398 55.155 2.243 RESID 175 (E): CB 30.050 30.050 33.384 -3.334 RESID 175 (E): H 7.785 7.785 8.461 -0.676 N HA C CA CB H RESID 5 (M): 2.557 ----- 0.877 1.359 -0.778 0.009 RESID 6 (S): -0.010 ----- -0.265 -1.726 0.192 -0.030 RESID 7 (Q): 1.353 ----- -0.810 -2.491 -0.278 0.029 RESID 8 (S): 0.225 ----- -0.211 -2.814 -0.363 0.215 RESID 9 (N): 1.170 ----- -0.199 -0.790 -1.458 0.647 RESID 10 (R): -0.470 ----- -0.670 -0.292 -2.122 0.407 RESID 11 (E): -2.726 ----- 1.040 -0.134 -1.489 -0.563 RESID 12 (L): -0.548 ----- -0.428 -1.104 -1.214 -0.258 RESID 13 (V): 0.657 ----- -0.857 0.572 0.520 0.032 RESID 14 (V): -4.692 ----- 0.814 0.092 -0.857 0.583 RESID 15 (D): -1.237 ----- -0.495 0.923 1.710 -0.492 RESID 16 (F): -0.214 ----- 0.311 1.883 -0.023 0.408 RESID 17 (L): -3.647 ----- 0.519 -0.445 -1.627 -0.095 RESID 18 (S): -1.166 ----- 0.869 0.618 -0.210 0.175 RESID 19 (Y): 1.914 ----- 0.102 -2.259 -1.596 -0.454 RESID 20 (K): -0.417 ----- 1.240 -3.075 -4.353 -0.341 RESID 21 (L): -2.325 ----- 1.202 -0.245 -2.296 0.355 RESID 22 (S): 3.700 ----- 2.817 -0.494 ----- 0.382 RESID 23 (Q): 0.104 ----- -0.371 -0.469 -0.884 -0.881 RESID 24 (K): -1.959 ----- -1.291 -2.951 -1.994 -0.635 RESID 25 (G): 0.563 ----- 0.698 0.045 ----- -0.461 RESID 26 (Y): -0.991 ----- 1.794 -1.980 0.336 -0.037 RESID 27 (S): -3.270 ----- -0.909 -0.131 -1.123 0.457 RESID 28 (W): 1.940 ----- -0.221 -1.448 0.218 -0.283 RESID 29 (S): -1.353 ----- -1.540 -0.768 -1.062 0.516 RESID 30 (Q): -2.232 ----- -1.039 -1.915 -0.772 -0.947 RESID 31 (F): -1.717 ----- 0.214 -3.220 -0.157 -0.408 RESID 32 (S): -0.746 ----- -0.287 -1.512 -1.102 0.043 RESID 33 (D): 1.588 ----- -0.139 -1.827 -0.536 -0.098 RESID 34 (V): 0.813 ----- 1.161 0.698 1.207 0.178 RESID 35 (E): 2.047 ----- 1.341 0.227 -2.718 0.028 RESID 36 (E): 2.540 ----- 0.840 -1.611 -1.494 -0.456 RESID 37 (N): 2.326 ----- -0.108 -0.525 -1.201 0.142 RESID 38 (R): 3.563 ----- 0.720 -0.413 -1.752 -0.320 RESID 39 (T): 0.253 ----- 0.400 -0.895 0.238 0.266 RESID 40 (E): 0.211 ----- -0.980 -1.205 -1.323 -0.201 RESID 41 (A): 2.788 ----- 0.761 -1.129 -2.217 0.359 RESID 43 (E): -1.093 ----- 1.531 -0.512 -0.856 0.064 RESID 44 (G): 0.306 ----- 0.092 -0.327 ----- 0.126 RESID 45 (T): -2.290 ----- 0.428 -1.387 -0.030 0.470 RESID 46 (E): 2.698 ----- 1.381 1.129 -1.454 0.363 RESID 47 (S): 0.986 ----- 0.269 -0.890 -1.380 0.241 RESID 48 (E): 0.159 ----- 0.397 -0.562 -0.389 -0.382 RESID 49 (A): -1.973 ----- 1.318 -0.335 -0.934 -0.399 RESID 50 (V): 0.962 ----- -1.046 -1.246 -1.283 -0.219 RESID 51 (K): -2.728 ----- 0.111 -0.722 -1.036 -0.359 RESID 52 (Q): -2.593 ----- -0.611 -0.227 -1.131 0.343 RESID 53 (A): -2.624 ----- 0.994 -0.327 -0.996 -0.346 RESID 54 (L): 0.030 ----- 0.989 0.233 -0.989 0.031 RESID 55 (R): 0.072 ----- 0.293 0.962 -0.580 -0.103 RESID 56 (E): -3.958 ----- 1.723 -0.031 -1.022 -0.049 RESID 57 (A): 0.885 ----- 2.353 -0.188 -0.075 0.836 RESID 58 (G): 1.909 ----- -0.581 -0.379 ----- 0.530 RESID 59 (D): 0.358 ----- 1.006 -0.399 -2.498 0.038 RESID 60 (E): -0.100 ----- -0.502 -0.193 -1.432 0.370 RESID 61 (F): 1.853 ----- -0.817 -0.450 -0.694 0.336 RESID 62 (E): -3.788 ----- -0.695 -0.380 -1.060 -0.123 RESID 63 (L): -3.052 ----- 0.284 -0.008 -1.172 -0.892 RESID 64 (R): -0.836 ----- 1.895 1.868 -0.979 0.518 RESID 65 (Y): 4.578 ----- 0.184 -1.958 1.052 0.334 RESID 66 (R): 0.285 ----- 0.316 2.599 -1.187 -0.508 RESID 67 (R): -5.412 ----- -0.926 -2.714 -1.904 -0.572 RESID 68 (A): -1.921 ----- 0.768 -0.660 -0.972 -0.304 RESID 69 (F): -3.288 ----- 0.368 -1.703 -1.257 -0.367 RESID 70 (S): 1.505 ----- 1.200 -1.401 -0.842 -0.173 RESID 71 (D): -1.574 ----- 0.049 -0.829 -1.475 0.708 RESID 72 (L): -0.069 ----- 0.710 -0.534 -1.020 -0.471 RESID 73 (T): -4.410 ----- 2.243 -1.122 -0.776 0.461 RESID 74 (S): 2.995 ----- -0.677 0.251 -0.895 -0.286 RESID 75 (Q): -1.652 ----- -0.836 -1.578 -0.900 0.002 RESID 76 (L): 4.571 ----- -2.876 -0.566 -1.968 -0.112 RESID 77 (H): 3.896 ----- 0.344 -5.485 -1.453 0.065 RESID 78 (I): 5.581 ----- -1.767 -0.892 -2.749 0.450 RESID 79 (T): -1.372 ----- 0.171 -4.350 1.872 -0.053 RESID 84 (Y): 1.663 ----- -1.527 -2.206 -1.488 -0.283 RESID 85 (Q): -3.901 ----- 0.059 -0.671 -0.898 -0.488 RESID 86 (S): -1.791 ----- 1.843 0.920 0.574 -0.908 RESID 88 (E): 0.220 ----- -1.303 -0.804 -0.256 0.747 RESID 89 (Q): -5.692 ----- 0.671 -0.373 -1.104 -0.200 RESID 90 (V): -0.949 ----- 0.847 -0.546 -1.481 -1.137 RESID 91 (V): 2.448 ----- 0.213 -0.367 -0.680 0.116 RESID 92 (N): -1.489 ----- 1.924 -1.256 -2.722 0.047 RESID 93 (E): -0.757 ----- -0.065 -0.795 -2.272 -0.889 RESID 94 (L): -0.264 ----- -0.185 -0.117 -1.918 -0.513 RESID 95 (F): -5.900 ----- 0.346 -2.612 -0.930 -0.840 RESID 96 (R): 5.136 ----- -0.024 1.495 -1.770 -0.558 RESID 97 (D): 2.060 ----- -0.880 -0.757 -2.498 0.781 RESID 98 (G): 0.710 ----- 0.514 -2.245 ----- 0.046 RESID 99 (V): 3.475 ----- 1.108 -0.109 -2.145 0.734 RESID 100 (N): -1.359 ----- -1.718 -2.781 0.553 -0.552 RESID 101 (W): -3.211 ----- 1.843 1.282 1.525 0.206 RESID 102 (G): -0.381 ----- 2.494 2.170 ----- 1.053 RESID 103 (R): -0.353 ----- 0.022 -1.159 -0.119 0.083 RESID 104 (I): 0.928 ----- 0.663 3.500 -0.559 -0.346 RESID 105 (V): 0.768 ----- 1.090 1.431 -0.772 0.660 RESID 106 (A): -1.091 ----- -0.394 0.276 -0.508 0.277 RESID 107 (F): -0.716 ----- -0.378 0.593 -2.198 -0.426 RESID 108 (F): 0.036 ----- 1.270 1.568 -2.945 -0.332 RESID 109 (S): -1.600 ----- 1.628 1.835 ----- 1.321 RESID 110 (F): 2.397 ----- -1.786 1.227 -0.537 1.059 RESID 111 (G): -0.734 ----- 0.664 0.706 ----- -0.561 RESID 112 (G): -1.395 ----- -1.089 1.470 ----- 0.806 RESID 113 (A): -1.620 ----- 2.136 -0.407 -1.502 0.431 RESID 114 (L): 2.106 ----- 1.740 -0.928 0.023 0.011 RESID 115 (C): 0.919 ----- -0.453 2.235 -1.056 0.376 RESID 116 (V): -3.431 ----- -0.322 0.195 -0.858 0.371 RESID 117 (E): -1.253 ----- -0.348 -0.759 -1.448 0.038 RESID 118 (S): -2.526 ----- -1.205 0.951 -2.295 0.035 RESID 119 (V): 1.417 ----- 2.142 0.014 -1.483 -0.568 RESID 120 (D): 2.215 ----- 0.582 0.755 -1.058 0.446 RESID 121 (K): -2.531 ----- -0.393 -0.906 -1.889 0.298 RESID 122 (E): -3.187 ----- 0.411 -0.272 -3.005 0.135 RESID 124 (Q): -1.282 ----- 0.666 0.455 -0.527 0.145 RESID 125 (V): 0.492 ----- -1.343 -1.617 -0.526 0.297 RESID 126 (L): -2.469 ----- -0.119 -1.840 -1.450 -0.335 RESID 127 (V): -0.140 ----- -0.944 0.228 -1.202 -0.592 RESID 128 (S): -3.916 ----- 0.300 -0.698 -1.664 0.155 RESID 129 (R): 0.889 ----- -3.094 -0.472 -2.103 -1.299 RESID 130 (I): 1.400 ----- 0.064 -0.835 -0.797 -0.498 RESID 131 (A): -3.199 ----- 0.133 -0.500 -0.767 -1.230 RESID 132 (A): -1.380 ----- 2.028 -0.498 -2.044 -0.965 RESID 133 (W): 0.421 ----- 1.621 -2.839 -2.886 0.324 RESID 134 (M): -0.070 ----- 0.621 1.349 1.866 -0.093 RESID 135 (A): -1.240 ----- -0.181 0.419 -1.524 0.105 RESID 136 (T): -0.765 ----- -1.001 -0.365 -0.365 0.951 RESID 137 (Y): 0.816 ----- 2.454 3.186 0.318 1.159 RESID 138 (L): -1.214 ----- 0.416 0.944 -0.174 0.900 RESID 139 (N): 1.490 ----- -0.796 1.082 0.314 0.580 RESID 140 (D): -3.837 ----- 0.975 -0.873 -1.610 0.251 RESID 141 (H): -2.022 ----- -0.457 -0.097 -2.466 0.949 RESID 142 (L): -5.086 ----- -0.941 -2.459 0.750 -0.500 RESID 143 (E): 1.049 ----- -1.671 -0.140 -1.990 0.804 RESID 145 (W): -2.201 ----- 1.825 1.289 -1.605 -1.158 RESID 146 (I): 10.371 ----- 2.127 3.842 -1.367 0.884 RESID 147 (Q): -4.747 ----- 2.159 -1.137 -0.937 0.362 RESID 148 (E): -0.927 ----- -0.773 -2.740 -1.151 -0.372 RESID 149 (N): 3.678 ----- -3.053 -0.305 -1.801 -0.800 RESID 150 (G): -2.089 ----- 1.948 -0.062 ----- -0.778 RESID 151 (G): 0.987 ----- -2.194 -1.163 ----- 1.192 RESID 152 (W): -4.032 ----- 0.650 0.549 -0.442 0.147 RESID 153 (D): 0.204 ----- 1.205 -0.369 -1.556 0.404 RESID 154 (T): -0.663 ----- -1.600 -0.781 -1.416 -0.138 RESID 155 (F): 0.534 ----- -0.772 0.255 -1.625 -2.319 RESID 156 (V): -1.692 ----- 0.483 -0.341 -0.508 -0.796 RESID 157 (E): -0.696 ----- -0.870 -0.986 -1.288 -0.689 RESID 158 (L): -2.581 ----- -0.467 -1.214 0.408 -0.353 RESID 159 (Y): -3.803 ----- -0.227 -0.739 -0.880 0.118 RESID 160 (G): 1.015 ----- -1.065 -0.651 ----- -0.251 RESID 161 (N): -0.413 ----- 0.830 -0.520 -2.319 0.500 RESID 162 (N): 2.584 ----- 2.021 -0.355 -2.055 0.307 RESID 163 (A): -3.980 ----- 0.424 -0.480 -2.360 -0.624 RESID 164 (A): 0.005 ----- 0.447 -1.553 -0.656 -0.554 RESID 165 (A): 3.122 ----- 0.861 -0.318 -1.245 -0.050 RESID 166 (E): 0.159 ----- 0.285 0.775 -1.610 0.006 RESID 167 (S): -0.730 ----- 0.932 -1.812 -0.915 0.234 RESID 168 (R): 3.240 ----- 2.384 -0.960 0.200 -0.536 RESID 169 (K): 0.893 ----- 2.036 0.965 -2.989 0.122 RESID 170 (G): -0.934 ----- 1.321 0.706 ----- -0.133 RESID 171 (Q): -1.030 ----- 1.161 0.889 -3.042 -0.006 RESID 172 (E): 1.623 ----- 1.126 1.109 -2.208 -0.186 RESID 173 (R): 3.259 ----- 2.838 -0.030 -3.026 -0.309 RESID 174 (L): -4.101 ----- 1.211 -0.292 -2.241 -0.502 RESID 175 (E): 2.451 ----- 6.667 2.243 -3.334 -0.676 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 164 Average Difference: 0.303 +/- 2.455 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: 1.303 ppm Count: 164 Average Difference: -0.314 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 164 Average Difference: 0.399 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 151 Average Difference: 1.115 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 164 Average Difference: 0.034 +/- 0.552 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.665 0.121 RESID 4 (A): C 178.272 178.272 179.214 -0.942 RESID 4 (A): CA 52.566 52.566 54.718 -2.152 RESID 4 (A): CB 18.234 18.234 18.903 -0.669 RESID 4 (A): H 8.414 8.414 8.753 -0.339 RESID 5 (M): N 119.681 119.681 119.367 0.314 RESID 5 (M): C 176.929 176.929 177.090 -0.161 RESID 5 (M): CA 55.594 55.594 57.534 -1.940 RESID 5 (M): CB 31.540 31.540 32.140 -0.600 RESID 5 (M): H 8.336 8.336 8.527 -0.191 RESID 6 (S): N 116.162 116.162 115.472 0.690 RESID 6 (S): C 175.924 175.924 176.677 -0.753 RESID 6 (S): CA 59.009 59.009 61.500 -2.491 RESID 6 (S): CB 62.537 62.537 61.875 0.662 RESID 6 (S): H 8.272 8.272 8.444 -0.172 RESID 7 (Q): N 122.263 122.263 120.747 1.516 RESID 7 (Q): C 177.027 177.027 178.220 -1.193 RESID 7 (Q): CA 56.270 56.270 59.326 -3.056 RESID 7 (Q): CB 27.739 27.739 28.531 -0.792 RESID 7 (Q): H 8.314 8.314 7.932 0.382 RESID 8 (S): N 116.625 116.625 116.198 0.427 RESID 8 (S): C 176.457 176.457 176.482 -0.025 RESID 8 (S): CA 59.650 59.650 62.209 -2.559 RESID 8 (S): CB 62.226 62.226 63.008 -0.782 RESID 8 (S): H 8.333 8.333 7.944 0.389 RESID 9 (N): N 121.307 121.307 121.619 -0.312 RESID 9 (N): C 177.419 177.419 177.273 0.146 RESID 9 (N): CA 55.487 55.487 56.415 -0.928 RESID 9 (N): CB 37.133 37.133 39.054 -1.921 RESID 9 (N): H 8.611 8.611 7.784 0.827 RESID 10 (R): N 119.830 119.830 121.203 -1.373 RESID 10 (R): C 177.615 177.615 178.318 -0.703 RESID 10 (R): CA 59.258 59.258 59.990 -0.732 RESID 10 (R): CB 28.199 28.199 30.228 -2.029 RESID 10 (R): H 7.996 7.996 8.441 -0.445 RESID 11 (E): N 117.270 117.270 119.685 -2.415 RESID 11 (E): C 179.649 179.649 178.638 1.011 RESID 11 (E): CA 59.009 59.009 59.208 -0.199 RESID 11 (E): CB 28.121 28.121 29.492 -1.371 RESID 11 (E): H 7.885 7.885 8.271 -0.386 RESID 12 (L): N 119.900 119.900 120.799 -0.899 RESID 12 (L): C 178.473 178.473 178.969 -0.496 RESID 12 (L): CA 57.693 57.693 58.173 -0.480 RESID 12 (L): CB 40.629 40.629 42.056 -1.427 RESID 12 (L): H 7.691 7.691 7.868 -0.177 RESID 13 (V): N 117.320 117.320 118.104 -0.784 RESID 13 (V): C 177.272 177.272 178.089 -0.817 RESID 13 (V): CA 67.156 67.156 65.936 1.220 RESID 13 (V): CB 31.229 31.229 30.963 0.266 RESID 13 (V): H 7.629 7.629 7.803 -0.174 RESID 14 (V): N 116.659 116.659 121.125 -4.466 RESID 14 (V): C 178.718 178.718 178.043 0.675 RESID 14 (V): CA 66.516 66.516 66.788 -0.272 RESID 14 (V): CB 30.374 30.374 31.447 -1.073 RESID 14 (V): H 8.210 8.210 7.939 0.271 RESID 15 (D): N 120.374 120.374 121.147 -0.773 RESID 15 (D): C 177.557 177.557 178.448 -0.891 RESID 15 (D): CA 58.476 58.476 57.349 1.127 RESID 15 (D): CB 42.553 42.553 40.562 1.991 RESID 15 (D): H 7.967 7.967 8.790 -0.823 RESID 16 (F): N 119.864 119.864 122.126 -2.262 RESID 16 (F): C 178.252 178.252 177.108 1.144 RESID 16 (F): CA 62.780 62.780 60.316 2.464 RESID 16 (F): CB 39.060 39.060 38.783 0.277 RESID 16 (F): H 8.228 8.228 8.086 0.142 RESID 17 (L): N 116.312 116.312 119.250 -2.938 RESID 17 (L): C 179.649 179.649 178.695 0.954 RESID 17 (L): CA 57.764 57.764 58.625 -0.861 RESID 17 (L): CB 40.085 40.085 41.625 -1.540 RESID 17 (L): H 8.766 8.766 8.142 0.624 RESID 18 (S): N 113.715 113.715 114.956 -1.241 RESID 18 (S): C 177.362 177.362 176.415 0.947 RESID 18 (S): CA 61.948 61.948 61.322 0.626 RESID 18 (S): CB 63.003 63.003 63.241 -0.238 RESID 18 (S): H 8.384 8.384 8.214 0.170 RESID 19 (Y): N 124.570 124.570 122.845 1.725 RESID 19 (Y): C 178.415 178.415 177.464 0.951 RESID 19 (Y): CA 59.764 59.764 61.861 -2.098 RESID 19 (Y): CB 37.016 37.016 38.640 -1.624 RESID 19 (Y): H 8.155 8.155 8.779 -0.624 RESID 20 (K): N 119.739 119.739 120.311 -0.572 RESID 20 (K): C 180.456 180.456 178.976 1.480 RESID 20 (K): CA 56.488 56.488 59.142 -2.654 RESID 20 (K): CB 28.159 28.159 32.254 -4.095 RESID 20 (K): H 8.224 8.224 7.854 0.370 RESID 21 (L): N 118.092 118.092 120.048 -1.956 RESID 21 (L): C 179.989 179.989 179.048 0.941 RESID 21 (L): CA 58.126 58.126 57.847 0.279 RESID 21 (L): CB 39.608 39.608 41.762 -2.154 RESID 21 (L): H 8.586 8.586 7.964 0.622 RESID 22 (S): N 117.304 117.304 113.839 3.465 RESID 22 (S): C 180.152 180.152 176.752 3.400 RESID 22 (S): CA 61.287 61.287 61.086 0.201 RESID 22 (S): H 8.266 8.266 7.775 0.491 RESID 23 (Q): N 122.497 122.497 122.099 0.398 RESID 23 (Q): C 177.297 177.297 177.444 -0.147 RESID 23 (Q): CA 57.942 57.942 58.313 -0.371 RESID 23 (Q): CB 27.811 27.811 28.424 -0.613 RESID 23 (Q): H 7.571 7.571 8.223 -0.652 RESID 24 (K): N 116.038 116.038 116.446 -0.408 RESID 24 (K): C 175.704 175.704 177.028 -1.324 RESID 24 (K): CA 53.495 53.495 56.749 -3.254 RESID 24 (K): CB 31.229 31.229 33.517 -2.288 RESID 24 (K): H 7.134 7.134 7.795 -0.661 RESID 25 (G): N 105.283 105.283 106.617 -1.334 RESID 25 (G): C 174.013 174.013 173.672 0.341 RESID 25 (G): CA 44.779 44.779 44.773 0.006 RESID 25 (G): H 7.483 7.483 8.004 -0.521 RESID 26 (Y): N 119.547 119.547 120.751 -1.204 RESID 26 (Y): C 175.122 175.122 174.511 0.611 RESID 26 (Y): CA 55.132 55.132 57.166 -2.034 RESID 26 (Y): CB 40.080 40.080 38.843 1.238 RESID 26 (Y): H 7.788 7.788 7.661 0.127 RESID 27 (S): N 115.088 115.088 119.545 -4.457 RESID 27 (S): C 174.452 174.452 175.148 -0.696 RESID 27 (S): CA 56.306 56.306 56.196 0.110 RESID 27 (S): CB 63.921 63.921 63.720 0.201 RESID 27 (S): H 8.473 8.473 8.442 0.031 RESID 28 (W): N 127.014 127.014 128.014 -1.000 RESID 28 (W): C 177.002 177.002 177.539 -0.537 RESID 28 (W): CA 59.472 59.472 60.560 -1.088 RESID 28 (W): CB 29.830 29.830 29.027 0.803 RESID 28 (W): H 8.897 8.897 8.909 -0.012 RESID 29 (S): N 112.044 112.044 111.215 0.829 RESID 29 (S): C 175.106 175.106 175.089 0.017 RESID 29 (S): CA 59.472 59.472 59.848 -0.376 RESID 29 (S): CB 62.226 62.226 62.569 -0.343 RESID 29 (S): H 8.129 8.129 8.212 -0.083 RESID 30 (Q): N 119.160 119.160 119.354 -0.194 RESID 30 (Q): C 176.218 176.218 175.157 1.061 RESID 30 (Q): CA 56.412 56.412 54.944 1.468 RESID 30 (Q): CB 27.578 27.578 28.563 -0.985 RESID 30 (Q): H 7.370 7.370 7.414 -0.044 RESID 31 (F): N 116.277 116.277 115.186 1.091 RESID 31 (F): C 175.217 175.217 175.342 -0.125 RESID 31 (F): CA 56.234 56.234 58.306 -2.072 RESID 31 (F): CB 39.066 39.066 35.326 3.740 RESID 31 (F): H 7.248 7.248 7.206 0.042 RESID 32 (S): N 113.683 113.683 114.790 -1.107 RESID 32 (S): C 173.793 173.793 175.971 -2.178 RESID 32 (S): CA 57.124 57.124 59.259 -2.135 RESID 32 (S): CB 63.081 63.081 64.117 -1.036 RESID 32 (S): H 7.242 7.242 7.665 -0.423 RESID 33 (D): N 122.195 122.195 120.214 1.981 RESID 33 (D): C 176.394 176.394 177.107 -0.713 RESID 33 (D): CA 53.748 53.748 56.999 -3.251 RESID 33 (D): CB 40.398 40.398 41.069 -0.671 RESID 33 (D): H 8.257 8.257 8.695 -0.438 RESID 34 (V): N 118.913 118.913 117.172 1.741 RESID 34 (V): C 176.328 176.328 175.064 1.264 RESID 34 (V): CA 61.891 61.891 63.160 -1.269 RESID 34 (V): CB 32.015 32.015 33.071 -1.056 RESID 34 (V): H 7.852 7.852 7.924 -0.072 RESID 35 (E): N 124.205 124.205 120.778 3.427 RESID 35 (E): C 176.586 176.586 174.644 1.942 RESID 35 (E): CA 56.057 56.057 57.558 -1.501 RESID 35 (E): CB 28.898 28.898 28.577 0.321 RESID 35 (E): H 8.401 8.401 8.473 -0.072 RESID 36 (E): N 121.670 121.670 122.040 -0.370 RESID 36 (E): C 176.218 176.218 173.592 2.626 RESID 36 (E): CA 55.988 55.988 55.768 0.220 RESID 36 (E): CB 29.442 29.442 30.961 -1.519 RESID 36 (E): H 8.239 8.239 7.978 0.261 RESID 37 (N): N 119.252 119.252 123.148 -3.896 RESID 37 (N): C 175.003 175.003 174.983 0.020 RESID 37 (N): CA 52.655 52.655 52.719 -0.064 RESID 37 (N): CB 38.212 38.212 39.555 -1.343 RESID 37 (N): H 8.412 8.412 8.420 -0.008 RESID 38 (R): N 121.622 121.622 124.426 -2.804 RESID 38 (R): C 176.610 176.610 176.032 0.578 RESID 38 (R): CA 55.364 55.364 54.935 0.428 RESID 38 (R): CB 29.419 29.419 31.041 -1.622 RESID 38 (R): H 8.227 8.227 8.507 -0.280 RESID 39 (T): N 115.681 115.681 117.042 -1.361 RESID 39 (T): C 174.500 174.500 174.387 0.113 RESID 39 (T): CA 61.606 61.606 63.240 -1.634 RESID 39 (T): CB 69.163 69.163 68.986 0.177 RESID 39 (T): H 8.173 8.173 8.204 -0.031 RESID 40 (E): N 122.708 122.708 120.219 2.489 RESID 40 (E): C 175.728 175.728 175.158 0.570 RESID 40 (E): CA 55.772 55.772 55.955 -0.182 RESID 40 (E): CB 29.054 29.054 28.324 0.730 RESID 40 (E): H 8.298 8.298 8.404 -0.106 RESID 41 (A): N 125.922 125.922 123.119 2.803 RESID 41 (A): C 175.557 175.557 177.303 -1.746 RESID 41 (A): CA 49.973 49.973 51.816 -1.843 RESID 41 (A): CB 17.245 17.245 19.159 -1.914 RESID 41 (A): H 8.212 8.212 8.003 0.209 RESID 43 (E): N 120.783 120.783 118.294 2.489 RESID 43 (E): C 177.174 177.174 175.448 1.726 RESID 43 (E): CA 56.341 56.341 56.322 0.019 RESID 43 (E): CB 29.287 29.287 29.404 -0.117 RESID 43 (E): H 8.519 8.519 8.379 0.140 RESID 44 (G): N 110.022 110.022 107.568 2.454 RESID 44 (G): C 174.773 174.773 173.090 1.683 RESID 44 (G): CA 45.028 45.028 44.427 0.601 RESID 44 (G): H 8.429 8.429 7.748 0.681 RESID 45 (T): N 112.790 112.790 115.573 -2.783 RESID 45 (T): C 175.726 175.726 175.275 0.451 RESID 45 (T): CA 61.987 61.987 62.243 -0.256 RESID 45 (T): CB 69.304 69.304 69.132 0.172 RESID 45 (T): H 8.125 8.125 8.142 -0.017 RESID 46 (E): N 122.752 122.752 121.976 0.776 RESID 46 (E): C 177.419 177.419 177.013 0.406 RESID 46 (E): CA 57.231 57.231 57.906 -0.675 RESID 46 (E): CB 28.199 28.199 29.543 -1.344 RESID 46 (E): H 8.765 8.765 8.637 0.128 RESID 47 (S): N 114.895 114.895 114.058 0.837 RESID 47 (S): C 175.826 175.826 175.205 0.621 RESID 47 (S): CA 58.582 58.582 58.435 0.147 RESID 47 (S): CB 62.537 62.537 62.824 -0.287 RESID 47 (S): H 8.355 8.355 8.020 0.335 RESID 48 (E): N 122.429 122.429 120.222 2.207 RESID 48 (E): C 178.099 178.099 177.228 0.871 RESID 48 (E): CA 58.618 58.618 58.904 -0.286 RESID 48 (E): CB 28.475 28.475 29.677 -1.202 RESID 48 (E): H 8.139 8.139 8.624 -0.485 RESID 49 (A): N 120.374 120.374 121.167 -0.793 RESID 49 (A): C 180.843 180.843 178.848 1.995 RESID 49 (A): CA 54.483 54.483 54.737 -0.254 RESID 49 (A): CB 17.435 17.435 17.986 -0.551 RESID 49 (A): H 8.079 8.079 7.974 0.105 RESID 50 (V): N 118.599 118.599 117.808 0.791 RESID 50 (V): C 176.921 176.921 177.313 -0.392 RESID 50 (V): CA 65.560 65.560 66.193 -0.633 RESID 50 (V): CB 30.297 30.297 30.833 -0.536 RESID 50 (V): H 7.419 7.419 7.357 0.062 RESID 51 (K): N 117.469 117.469 120.438 -2.969 RESID 51 (K): C 179.061 179.061 178.777 0.284 RESID 51 (K): CA 59.223 59.223 59.753 -0.530 RESID 51 (K): CB 30.996 30.996 31.928 -0.932 RESID 51 (K): H 7.359 7.359 7.478 -0.119 RESID 52 (Q): N 115.930 115.930 117.596 -1.666 RESID 52 (Q): C 177.713 177.713 178.083 -0.370 RESID 52 (Q): CA 58.476 58.476 58.358 0.118 RESID 52 (Q): CB 26.568 26.568 28.575 -2.007 RESID 52 (Q): H 8.025 8.025 7.687 0.338 RESID 53 (A): N 119.782 119.782 122.335 -2.553 RESID 53 (A): C 180.008 180.008 179.307 0.701 RESID 53 (A): CA 54.385 54.385 54.915 -0.530 RESID 53 (A): CB 17.515 17.515 18.460 -0.945 RESID 53 (A): H 7.655 7.655 7.649 0.006 RESID 54 (L): N 120.443 120.443 119.675 0.768 RESID 54 (L): C 179.330 179.330 177.775 1.555 RESID 54 (L): CA 58.013 58.013 56.771 1.242 RESID 54 (L): CB 40.862 40.862 41.031 -0.169 RESID 54 (L): H 8.419 8.419 7.852 0.567 RESID 55 (R): N 118.423 118.423 119.538 -1.115 RESID 55 (R): C 178.767 178.767 177.943 0.824 RESID 55 (R): CA 60.397 60.397 58.882 1.515 RESID 55 (R): CB 28.743 28.743 29.328 -0.585 RESID 55 (R): H 8.062 8.062 7.318 0.744 RESID 56 (E): N 115.988 115.988 118.689 -2.701 RESID 56 (E): C 180.090 180.090 178.479 1.611 RESID 56 (E): CA 58.760 58.760 59.580 -0.820 RESID 56 (E): CB 28.354 28.354 29.491 -1.137 RESID 56 (E): H 7.772 7.772 8.136 -0.364 RESID 57 (A): N 122.837 122.837 120.817 2.020 RESID 57 (A): C 181.861 181.861 179.816 2.045 RESID 57 (A): CA 54.634 54.634 54.766 -0.132 RESID 57 (A): CB 18.473 18.473 18.283 0.190 RESID 57 (A): H 8.774 8.774 7.894 0.880 RESID 58 (G): N 108.409 108.409 106.910 1.499 RESID 58 (G): C 175.331 175.331 175.973 -0.642 RESID 58 (G): CA 46.668 46.668 46.998 -0.330 RESID 58 (G): H 9.073 9.073 8.267 0.806 RESID 59 (D): N 122.074 122.074 121.583 0.491 RESID 59 (D): C 179.023 179.023 178.419 0.604 RESID 59 (D): CA 57.302 57.302 57.360 -0.058 RESID 59 (D): CB 38.842 38.842 40.427 -1.585 RESID 59 (D): H 8.049 8.049 8.448 -0.399 RESID 60 (E): N 120.131 120.131 120.517 -0.386 RESID 60 (E): C 178.522 178.522 178.939 -0.417 RESID 60 (E): CA 59.009 59.009 59.370 -0.361 RESID 60 (E): CB 28.199 28.199 29.961 -1.762 RESID 60 (E): H 8.136 8.136 8.062 0.074 RESID 61 (F): N 121.309 121.309 118.634 2.675 RESID 61 (F): C 176.904 176.904 178.115 -1.211 RESID 61 (F): CA 61.322 61.322 60.689 0.633 RESID 61 (F): CB 38.609 38.609 38.899 -0.290 RESID 61 (F): H 8.523 8.523 8.489 0.034 RESID 62 (E): N 115.971 115.971 119.692 -3.721 RESID 62 (E): C 177.713 177.713 178.034 -0.321 RESID 62 (E): CA 58.191 58.191 59.517 -1.326 RESID 62 (E): CB 28.277 28.277 29.535 -1.258 RESID 62 (E): H 7.969 7.969 8.894 -0.925 RESID 63 (L): N 116.703 116.703 119.821 -3.118 RESID 63 (L): C 178.963 178.963 178.468 0.495 RESID 63 (L): CA 56.412 56.412 55.957 0.455 RESID 63 (L): CB 41.406 41.406 41.693 -0.287 RESID 63 (L): H 7.347 7.347 7.615 -0.268 RESID 64 (R): N 117.453 117.453 119.089 -1.636 RESID 64 (R): C 177.297 177.297 176.722 0.575 RESID 64 (R): CA 57.337 57.337 57.893 -0.556 RESID 64 (R): CB 29.597 29.597 31.182 -1.585 RESID 64 (R): H 7.995 7.995 8.067 -0.072 RESID 65 (Y): N 118.956 118.956 117.558 1.398 RESID 65 (Y): C 175.278 175.278 174.080 1.198 RESID 65 (Y): CA 55.701 55.701 58.574 -2.873 RESID 65 (Y): CB 35.986 35.986 39.189 -3.203 RESID 65 (Y): H 7.909 7.909 7.928 -0.019 RESID 66 (R): N 119.438 119.438 121.375 -1.937 RESID 66 (R): C 178.424 178.424 175.666 2.758 RESID 66 (R): CA 58.476 58.476 56.359 2.117 RESID 66 (R): CB 28.821 28.821 30.514 -1.693 RESID 66 (R): H 7.244 7.244 8.169 -0.925 RESID 67 (R): N 118.936 118.936 120.722 -1.786 RESID 67 (R): C 177.542 177.542 177.899 -0.357 RESID 67 (R): CA 57.444 57.444 58.681 -1.237 RESID 67 (R): CB 28.121 28.121 29.921 -1.800 RESID 67 (R): H 8.417 8.417 8.444 -0.027 RESID 68 (A): N 121.797 121.797 122.890 -1.093 RESID 68 (A): C 180.337 180.337 179.022 1.315 RESID 68 (A): CA 54.136 54.136 54.263 -0.126 RESID 68 (A): CB 17.467 17.467 18.142 -0.675 RESID 68 (A): H 7.827 7.827 8.437 -0.610 RESID 69 (F): N 115.986 115.986 117.898 -1.912 RESID 69 (F): C 177.468 177.468 177.179 0.289 RESID 69 (F): CA 58.049 58.049 59.256 -1.207 RESID 69 (F): CB 37.599 37.599 37.579 0.020 RESID 69 (F): H 8.517 8.517 7.975 0.542 RESID 70 (S): N 116.526 116.526 114.549 1.977 RESID 70 (S): C 177.640 177.640 176.107 1.533 RESID 70 (S): CA 61.073 61.073 60.908 0.165 RESID 70 (S): CB 61.993 61.993 62.443 -0.450 RESID 70 (S): H 8.152 8.152 7.719 0.433 RESID 71 (D): N 121.181 121.181 122.078 -0.897 RESID 71 (D): C 178.546 178.546 178.262 0.284 RESID 71 (D): CA 56.448 56.448 56.541 -0.093 RESID 71 (D): CB 39.231 39.231 40.605 -1.374 RESID 71 (D): H 8.356 8.356 7.405 0.951 RESID 72 (L): N 120.747 120.747 121.302 -0.555 RESID 72 (L): C 178.963 178.963 178.131 0.832 RESID 72 (L): CA 57.444 57.444 58.624 -1.180 RESID 72 (L): CB 41.017 41.017 42.137 -1.120 RESID 72 (L): H 7.738 7.738 8.418 -0.680 RESID 73 (T): N 109.432 109.432 114.056 -4.624 RESID 73 (T): C 177.481 177.481 176.911 0.570 RESID 73 (T): CA 65.128 65.128 65.287 -0.159 RESID 73 (T): CB 67.720 67.720 67.796 -0.076 RESID 73 (T): H 8.296 8.296 7.951 0.345 RESID 74 (S): N 115.862 115.862 117.078 -1.216 RESID 74 (S): C 175.361 175.361 175.969 -0.608 RESID 74 (S): CA 60.112 60.112 60.369 -0.257 RESID 74 (S): CB 62.537 62.537 62.797 -0.260 RESID 74 (S): H 7.629 7.629 7.807 -0.178 RESID 75 (Q): N 118.551 118.551 119.541 -0.990 RESID 75 (Q): C 176.316 176.316 176.352 -0.036 RESID 75 (Q): CA 56.804 56.804 57.335 -0.531 RESID 75 (Q): CB 28.277 28.277 30.516 -2.239 RESID 75 (Q): H 7.640 7.640 7.664 -0.024 RESID 76 (L): N 118.313 118.313 118.909 -0.596 RESID 76 (L): C 174.160 174.160 175.798 -1.638 RESID 76 (L): CA 54.740 54.740 53.748 0.992 RESID 76 (L): CB 42.727 42.727 41.368 1.359 RESID 76 (L): H 7.411 7.411 7.990 -0.579 RESID 77 (H): N 120.104 120.104 122.552 -2.448 RESID 77 (H): C 174.528 174.528 175.362 -0.834 RESID 77 (H): CA 54.207 54.207 56.590 -2.383 RESID 77 (H): CB 27.966 27.966 27.678 0.288 RESID 77 (H): H 8.117 8.117 8.395 -0.278 RESID 78 (I): N 122.298 122.298 118.570 3.728 RESID 78 (I): C 174.240 174.240 174.334 -0.094 RESID 78 (I): CA 61.402 61.402 62.617 -1.215 RESID 78 (I): CB 37.591 37.591 38.506 -0.915 RESID 78 (I): H 8.655 8.655 8.099 0.556 RESID 79 (T): N 116.442 116.442 116.877 -0.435 RESID 79 (T): C 174.291 174.291 172.477 1.814 RESID 79 (T): CA 61.632 61.632 59.221 2.412 RESID 79 (T): CB 68.704 68.704 69.945 -1.241 RESID 79 (T): H 8.245 8.245 8.361 -0.116 RESID 84 (Y): N 120.888 120.888 119.230 1.658 RESID 84 (Y): C 176.708 176.708 177.480 -0.772 RESID 84 (Y): CA 60.432 60.432 59.770 0.661 RESID 84 (Y): CB 36.745 36.745 36.380 0.365 RESID 84 (Y): H 8.733 8.733 8.076 0.657 RESID 85 (Q): N 114.530 114.530 119.593 -5.063 RESID 85 (Q): C 178.473 178.473 178.191 0.282 RESID 85 (Q): CA 59.294 59.294 59.046 0.248 RESID 85 (Q): CB 26.801 26.801 28.011 -1.210 RESID 85 (Q): H 8.413 8.413 7.027 1.386 RESID 86 (S): N 114.032 114.032 115.420 -1.388 RESID 86 (S): C 178.473 178.473 176.729 1.744 RESID 86 (S): CA 62.175 62.175 61.585 0.590 RESID 86 (S): CB 63.252 63.252 62.889 0.363 RESID 86 (S): H 7.258 7.258 7.488 -0.230 RESID 88 (E): N 119.386 119.386 119.728 -0.342 RESID 88 (E): C 177.199 177.199 178.708 -1.509 RESID 88 (E): CA 58.582 58.582 60.181 -1.599 RESID 88 (E): CB 28.976 28.976 29.426 -0.450 RESID 88 (E): H 8.534 8.534 8.738 -0.204 RESID 89 (Q): N 114.678 114.678 118.811 -4.133 RESID 89 (Q): C 178.669 178.669 178.779 -0.110 RESID 89 (Q): CA 58.582 58.582 59.082 -0.500 RESID 89 (Q): CB 27.422 27.422 28.683 -1.260 RESID 89 (Q): H 7.500 7.500 7.775 -0.275 RESID 90 (V): N 118.174 118.174 120.181 -2.007 RESID 90 (V): C 178.081 178.081 177.758 0.323 RESID 90 (V): CA 65.555 65.555 66.656 -1.101 RESID 90 (V): CB 30.607 30.607 31.058 -0.451 RESID 90 (V): H 7.017 7.017 7.593 -0.576 RESID 91 (V): N 119.489 119.489 120.945 -1.456 RESID 91 (V): C 177.914 177.914 178.339 -0.425 RESID 91 (V): CA 65.769 65.769 66.793 -1.024 RESID 91 (V): CB 30.291 30.291 31.009 -0.718 RESID 91 (V): H 7.833 7.833 8.654 -0.821 RESID 92 (N): N 117.180 117.180 117.896 -0.716 RESID 92 (N): C 179.110 179.110 178.294 0.816 RESID 92 (N): CA 54.918 54.918 56.057 -1.139 RESID 92 (N): CB 35.968 35.968 38.231 -2.263 RESID 92 (N): H 8.368 8.368 8.628 -0.260 RESID 93 (E): N 118.476 118.476 120.483 -2.007 RESID 93 (E): C 179.355 179.355 179.254 0.101 RESID 93 (E): CA 58.405 58.405 59.201 -0.796 RESID 93 (E): CB 27.733 27.733 30.103 -2.370 RESID 93 (E): H 7.213 7.213 7.863 -0.650 RESID 94 (L): N 120.889 120.889 121.032 -0.143 RESID 94 (L): C 178.473 178.473 178.969 -0.496 RESID 94 (L): CA 57.017 57.017 57.752 -0.735 RESID 94 (L): CB 39.930 39.930 42.545 -2.615 RESID 94 (L): H 7.446 7.446 8.299 -0.853 RESID 95 (F): N 112.902 112.902 117.514 -4.612 RESID 95 (F): C 176.586 176.586 176.780 -0.194 RESID 95 (F): CA 57.159 57.159 57.751 -0.592 RESID 95 (F): CB 38.221 38.221 39.139 -0.918 RESID 95 (F): H 6.916 6.916 8.594 -1.678 RESID 96 (R): N 123.729 123.729 120.390 3.339 RESID 96 (R): C 177.272 177.272 176.266 1.006 RESID 96 (R): CA 59.223 59.223 58.204 1.019 RESID 96 (R): CB 28.432 28.432 30.612 -2.180 RESID 96 (R): H 7.126 7.126 7.495 -0.369 RESID 97 (D): N 116.576 116.576 115.833 0.743 RESID 97 (D): C 175.687 175.687 174.949 0.738 RESID 97 (D): CA 53.673 53.673 53.857 -0.184 RESID 97 (D): CB 40.045 40.045 41.984 -1.939 RESID 97 (D): H 8.644 8.644 8.037 0.607 RESID 98 (G): N 108.551 108.551 106.463 2.088 RESID 98 (G): C 172.690 172.690 173.105 -0.415 RESID 98 (G): CA 43.250 43.250 44.502 -1.252 RESID 98 (G): H 7.463 7.463 7.170 0.293 RESID 99 (V): N 120.630 120.630 115.833 4.797 RESID 99 (V): C 174.503 174.503 173.872 0.631 RESID 99 (V): CA 62.318 62.318 63.284 -0.966 RESID 99 (V): CB 30.763 30.763 32.500 -1.737 RESID 99 (V): H 8.184 8.184 8.415 -0.231 RESID 100 (N): N 115.485 115.485 116.216 -0.731 RESID 100 (N): C 175.239 175.239 176.672 -1.433 RESID 100 (N): CA 51.361 51.361 54.123 -2.763 RESID 100 (N): CB 38.920 38.920 38.154 0.766 RESID 100 (N): H 6.241 6.241 8.096 -1.855 RESID 101 (W): N 118.266 118.266 121.466 -3.200 RESID 101 (W): C 178.301 178.301 176.727 1.574 RESID 101 (W): CA 60.539 60.539 59.782 0.756 RESID 101 (W): CB 29.830 29.830 28.552 1.278 RESID 101 (W): H 8.409 8.409 8.889 -0.480 RESID 102 (G): N 106.147 106.147 106.390 -0.243 RESID 102 (G): C 177.640 177.640 175.694 1.946 RESID 102 (G): CA 46.914 46.914 44.489 2.425 RESID 102 (G): H 8.504 8.504 7.690 0.814 RESID 103 (R): N 121.347 121.347 122.809 -1.462 RESID 103 (R): C 177.738 177.738 178.306 -0.568 RESID 103 (R): CA 57.942 57.942 58.146 -0.204 RESID 103 (R): CB 30.219 30.219 29.770 0.449 RESID 103 (R): H 8.099 8.099 8.217 -0.118 RESID 104 (I): N 120.930 120.930 120.004 0.926 RESID 104 (I): C 178.197 178.197 177.908 0.289 RESID 104 (I): CA 66.535 66.535 65.224 1.311 RESID 104 (I): CB 36.045 36.045 37.872 -1.827 RESID 104 (I): H 7.690 7.690 8.097 -0.407 RESID 105 (V): N 120.938 120.938 119.267 1.671 RESID 105 (V): C 177.854 177.854 178.354 -0.500 RESID 105 (V): CA 67.458 67.458 66.197 1.261 RESID 105 (V): CB 30.374 30.374 30.855 -0.481 RESID 105 (V): H 8.245 8.245 7.759 0.486 RESID 106 (A): N 121.165 121.165 122.986 -1.821 RESID 106 (A): C 178.284 178.284 180.063 -1.779 RESID 106 (A): CA 54.598 54.598 54.531 0.067 RESID 106 (A): CB 17.515 17.515 18.738 -1.223 RESID 106 (A): H 7.529 7.529 8.097 -0.568 RESID 107 (F): N 119.242 119.242 119.854 -0.612 RESID 107 (F): C 176.390 176.390 177.647 -1.257 RESID 107 (F): CA 60.173 60.173 60.363 -0.190 RESID 107 (F): CB 37.087 37.087 38.773 -1.686 RESID 107 (F): H 7.974 7.974 8.595 -0.621 RESID 108 (F): N 120.009 120.009 120.379 -0.370 RESID 108 (F): C 177.640 177.640 176.889 0.751 RESID 108 (F): CA 62.424 62.424 60.830 1.594 RESID 108 (F): CB 35.346 35.346 39.000 -3.654 RESID 108 (F): H 7.946 7.946 8.439 -0.493 RESID 109 (S): N 114.631 114.631 116.487 -1.856 RESID 109 (S): C 177.770 177.770 176.522 1.248 RESID 109 (S): CA 63.349 63.349 61.698 1.651 RESID 109 (S): H 8.424 8.424 7.671 0.753 RESID 110 (F): N 124.230 124.230 124.660 -0.430 RESID 110 (F): C 176.708 176.708 177.685 -0.977 RESID 110 (F): CA 59.614 59.614 59.060 0.554 RESID 110 (F): CB 37.444 37.444 38.882 -1.438 RESID 110 (F): H 9.052 9.052 8.785 0.267 RESID 111 (G): N 105.893 105.893 106.398 -0.505 RESID 111 (G): C 176.795 176.795 175.879 0.916 RESID 111 (G): CA 47.376 47.376 46.761 0.615 RESID 111 (G): H 7.926 7.926 8.652 -0.726 RESID 112 (G): N 107.410 107.410 108.850 -1.440 RESID 112 (G): C 174.650 174.650 175.382 -0.732 RESID 112 (G): CA 47.305 47.305 45.969 1.336 RESID 112 (G): H 8.799 8.799 8.028 0.771 RESID 113 (A): N 124.313 124.313 124.948 -0.635 RESID 113 (A): C 181.300 181.300 179.473 1.827 RESID 113 (A): CA 54.527 54.527 54.529 -0.002 RESID 113 (A): CB 17.483 17.483 18.321 -0.838 RESID 113 (A): H 8.212 8.212 7.522 0.690 RESID 114 (L): N 118.878 118.878 118.427 0.451 RESID 114 (L): C 180.286 180.286 178.950 1.336 RESID 114 (L): CA 56.982 56.982 56.752 0.230 RESID 114 (L): CB 41.017 41.017 41.695 -0.678 RESID 114 (L): H 8.161 8.161 7.799 0.362 RESID 115 (C): N 119.002 119.002 118.933 0.069 RESID 115 (C): C 176.087 176.087 176.361 -0.274 RESID 115 (C): CA 63.944 63.944 63.902 0.042 RESID 115 (C): CB 25.635 25.635 27.482 -1.847 RESID 115 (C): H 8.070 8.070 8.377 -0.307 RESID 116 (V): N 118.737 118.737 119.843 -1.106 RESID 116 (V): C 177.494 177.494 177.141 0.353 RESID 116 (V): CA 66.762 66.762 66.006 0.756 RESID 116 (V): CB 30.763 30.763 31.433 -0.670 RESID 116 (V): H 7.995 7.995 7.436 0.559 RESID 117 (E): N 118.886 118.886 119.875 -0.989 RESID 117 (E): C 178.424 178.424 178.848 -0.424 RESID 117 (E): CA 58.760 58.760 58.995 -0.235 RESID 117 (E): CB 28.054 28.054 29.138 -1.084 RESID 117 (E): H 8.059 8.059 7.793 0.266 RESID 118 (S): N 113.417 113.417 115.427 -2.010 RESID 118 (S): C 175.607 175.607 177.189 -1.582 RESID 118 (S): CA 62.638 62.638 61.694 0.944 RESID 118 (S): CB 61.061 61.061 63.006 -1.945 RESID 118 (S): H 7.626 7.626 8.139 -0.513 RESID 119 (V): N 120.612 120.612 121.840 -1.228 RESID 119 (V): C 179.713 179.713 178.157 1.556 RESID 119 (V): CA 66.225 66.225 64.930 1.295 RESID 119 (V): CB 30.079 30.079 31.454 -1.375 RESID 119 (V): H 7.297 7.297 7.860 -0.563 RESID 120 (D): N 122.546 122.546 119.334 3.212 RESID 120 (D): C 178.057 178.057 177.276 0.781 RESID 120 (D): CA 56.989 56.989 56.785 0.204 RESID 120 (D): CB 39.923 39.923 41.204 -1.281 RESID 120 (D): H 8.264 8.264 8.373 -0.109 RESID 121 (K): N 115.636 115.636 116.524 -0.888 RESID 121 (K): C 175.159 175.159 176.355 -1.196 RESID 121 (K): CA 55.260 55.260 56.383 -1.123 RESID 121 (K): CB 30.775 30.775 33.954 -3.179 RESID 121 (K): H 7.558 7.558 7.673 -0.115 RESID 122 (E): N 113.915 113.915 116.677 -2.762 RESID 122 (E): C 176.109 176.109 176.132 -0.023 RESID 122 (E): CA 57.307 57.307 58.319 -1.012 RESID 122 (E): CB 25.332 25.332 27.038 -1.706 RESID 122 (E): H 7.826 7.826 8.091 -0.265 RESID 124 (Q): N 119.233 119.233 119.863 -0.630 RESID 124 (Q): C 177.640 177.640 177.118 0.522 RESID 124 (Q): CA 59.472 59.472 57.715 1.757 RESID 124 (Q): CB 26.490 26.490 29.236 -2.746 RESID 124 (Q): H 8.626 8.626 8.344 0.282 RESID 125 (V): N 117.011 117.011 111.811 5.200 RESID 125 (V): C 175.826 175.826 175.194 0.632 RESID 125 (V): CA 63.136 63.136 63.639 -0.503 RESID 125 (V): CB 30.297 30.297 29.262 1.035 RESID 125 (V): H 7.870 7.870 8.337 -0.467 RESID 126 (L): N 117.058 117.058 114.713 2.345 RESID 126 (L): C 178.096 178.096 177.649 0.447 RESID 126 (L): CA 55.085 55.085 55.528 -0.443 RESID 126 (L): CB 40.273 40.273 43.182 -2.909 RESID 126 (L): H 7.747 7.747 7.299 0.448 RESID 127 (V): N 119.457 119.457 121.985 -2.528 RESID 127 (V): C 177.150 177.150 176.858 0.292 RESID 127 (V): CA 67.156 67.156 66.061 1.095 RESID 127 (V): CB 29.753 29.753 31.277 -1.524 RESID 127 (V): H 7.306 7.306 7.480 -0.174 RESID 128 (S): N 110.647 110.647 114.518 -3.871 RESID 128 (S): C 177.222 177.222 176.369 0.853 RESID 128 (S): CA 60.752 60.752 61.455 -0.703 RESID 128 (S): CB 61.605 61.605 62.712 -1.107 RESID 128 (S): H 8.237 8.237 8.618 -0.381 RESID 129 (R): N 123.100 123.100 122.465 0.635 RESID 129 (R): C 175.802 175.802 178.706 -2.904 RESID 129 (R): CA 58.227 58.227 59.509 -1.282 RESID 129 (R): CB 28.199 28.199 30.401 -2.202 RESID 129 (R): H 6.564 6.564 7.768 -1.204 RESID 130 (I): N 118.182 118.182 117.765 0.417 RESID 130 (I): C 178.156 178.156 177.269 0.887 RESID 130 (I): CA 64.346 64.346 64.686 -0.340 RESID 130 (I): CB 36.682 36.682 37.105 -0.423 RESID 130 (I): H 7.955 7.955 8.486 -0.531 RESID 131 (A): N 119.029 119.029 122.360 -3.331 RESID 131 (A): C 179.593 179.593 179.121 0.472 RESID 131 (A): CA 54.598 54.598 54.652 -0.054 RESID 131 (A): CB 17.388 17.388 18.276 -0.888 RESID 131 (A): H 7.582 7.582 8.084 -0.502 RESID 132 (A): N 120.336 120.336 121.555 -1.219 RESID 132 (A): C 181.095 181.095 179.436 1.659 RESID 132 (A): CA 54.598 54.598 54.486 0.112 RESID 132 (A): CB 16.701 16.701 18.218 -1.517 RESID 132 (A): H 7.224 7.224 7.772 -0.548 RESID 133 (W): N 121.194 121.194 120.517 0.677 RESID 133 (W): C 179.698 179.698 178.436 1.262 RESID 133 (W): CA 57.302 57.302 60.446 -3.144 RESID 133 (W): CB 27.655 27.655 29.612 -1.957 RESID 133 (W): H 8.925 8.925 8.363 0.562 RESID 134 (M): N 116.987 116.987 116.622 0.365 RESID 134 (M): C 178.277 178.277 178.210 0.067 RESID 134 (M): CA 59.578 59.578 59.003 0.575 RESID 134 (M): CB 33.559 33.559 32.559 1.000 RESID 134 (M): H 8.863 8.863 8.423 0.440 RESID 135 (A): N 120.523 120.523 122.472 -1.949 RESID 135 (A): C 179.298 179.298 179.553 -0.255 RESID 135 (A): CA 55.433 55.433 54.976 0.457 RESID 135 (A): CB 16.637 16.637 18.468 -1.831 RESID 135 (A): H 8.152 8.152 8.236 -0.084 RESID 136 (T): N 116.715 116.715 118.411 -1.696 RESID 136 (T): C 175.106 175.106 176.516 -1.410 RESID 136 (T): CA 66.729 66.729 67.082 -0.353 RESID 136 (T): CB 68.441 68.441 69.204 -0.763 RESID 136 (T): H 8.532 8.532 8.144 0.388 RESID 137 (Y): N 123.204 123.204 122.749 0.455 RESID 137 (Y): C 179.592 179.592 177.545 2.047 RESID 137 (Y): CA 63.065 63.065 61.343 1.722 RESID 137 (Y): CB 37.988 37.988 38.527 -0.539 RESID 137 (Y): H 8.809 8.809 8.135 0.674 RESID 138 (L): N 119.247 119.247 121.345 -2.098 RESID 138 (L): C 178.385 178.385 178.030 0.355 RESID 138 (L): CA 58.938 58.938 58.552 0.386 RESID 138 (L): CB 41.708 41.708 42.243 -0.535 RESID 138 (L): H 8.742 8.742 8.282 0.460 RESID 139 (N): N 117.122 117.122 116.563 0.559 RESID 139 (N): C 176.417 176.417 177.308 -0.891 RESID 139 (N): CA 56.448 56.448 55.601 0.847 RESID 139 (N): CB 38.652 38.652 38.020 0.632 RESID 139 (N): H 8.307 8.307 8.143 0.164 RESID 140 (D): N 115.394 115.394 120.582 -5.188 RESID 140 (D): C 177.919 177.919 176.898 1.021 RESID 140 (D): CA 55.953 55.953 56.745 -0.792 RESID 140 (D): CB 39.386 39.386 41.312 -1.927 RESID 140 (D): H 8.439 8.439 8.295 0.144 RESID 141 (H): N 111.695 111.695 113.813 -2.118 RESID 141 (H): C 175.949 175.949 176.265 -0.316 RESID 141 (H): CA 56.057 56.057 56.869 -0.812 RESID 141 (H): CB 29.908 29.908 32.557 -2.649 RESID 141 (H): H 8.043 8.043 7.509 0.534 RESID 142 (L): N 117.054 117.054 122.449 -5.395 RESID 142 (L): C 176.530 176.530 178.260 -1.730 RESID 142 (L): CA 55.309 55.309 58.247 -2.938 RESID 142 (L): CB 42.338 42.338 41.840 0.498 RESID 142 (L): H 7.198 7.198 8.181 -0.983 RESID 143 (E): N 121.335 121.335 119.695 1.640 RESID 143 (E): C 173.964 173.964 175.798 -1.834 RESID 143 (E): CA 60.254 60.254 61.513 -1.259 RESID 143 (E): CB 26.257 26.257 27.978 -1.721 RESID 143 (E): H 8.565 8.565 7.943 0.622 RESID 145 (W): N 117.973 117.973 119.648 -1.675 RESID 145 (W): C 179.526 179.526 178.008 1.518 RESID 145 (W): CA 61.606 61.606 59.450 2.156 RESID 145 (W): CB 27.888 27.888 29.957 -2.069 RESID 145 (W): H 7.078 7.078 8.155 -1.077 RESID 146 (I): N 122.101 122.101 111.823 10.278 RESID 146 (I): C 179.110 179.110 176.949 2.161 RESID 146 (I): CA 65.334 65.334 61.823 3.511 RESID 146 (I): CB 36.822 36.822 38.270 -1.448 RESID 146 (I): H 8.389 8.389 7.699 0.690 RESID 147 (Q): N 116.344 116.344 121.517 -5.173 RESID 147 (Q): C 179.526 179.526 177.811 1.715 RESID 147 (Q): CA 58.013 58.013 59.022 -1.009 RESID 147 (Q): CB 26.723 26.723 28.559 -1.836 RESID 147 (Q): H 8.376 8.376 8.282 0.094 RESID 148 (E): N 118.913 118.913 120.508 -1.595 RESID 148 (E): C 176.880 176.880 178.193 -1.313 RESID 148 (E): CA 57.373 57.373 60.555 -3.182 RESID 148 (E): CB 28.432 28.432 29.539 -1.107 RESID 148 (E): H 7.504 7.504 8.102 -0.598 RESID 149 (N): N 116.616 116.616 114.041 2.575 RESID 149 (N): C 173.964 173.964 176.641 -2.677 RESID 149 (N): CA 53.246 53.246 53.709 -0.463 RESID 149 (N): CB 37.133 37.133 39.840 -2.707 RESID 149 (N): H 7.070 7.070 8.253 -1.183 RESID 150 (G): N 104.750 104.750 105.523 -0.773 RESID 150 (G): C 176.022 176.022 174.012 2.010 RESID 150 (G): CA 45.242 45.242 45.553 -0.311 RESID 150 (G): H 7.313 7.313 8.079 -0.766 RESID 151 (G): N 108.385 108.385 108.418 -0.033 RESID 151 (G): C 173.449 173.449 174.684 -1.235 RESID 151 (G): CA 44.032 44.032 44.769 -0.737 RESID 151 (G): H 8.452 8.452 7.570 0.882 RESID 152 (W): N 118.092 118.092 122.116 -4.024 RESID 152 (W): C 178.571 178.571 177.890 0.681 RESID 152 (W): CA 60.077 60.077 63.352 -3.275 RESID 152 (W): CB 28.588 28.588 29.767 -1.179 RESID 152 (W): H 8.644 8.644 9.218 -0.574 RESID 153 (D): N 117.758 117.758 118.015 -0.257 RESID 153 (D): C 179.796 179.796 178.631 1.165 RESID 153 (D): CA 57.302 57.302 57.466 -0.164 RESID 153 (D): CB 39.231 39.231 40.862 -1.631 RESID 153 (D): H 8.827 8.827 8.544 0.283 RESID 154 (T): N 116.817 116.817 117.716 -0.899 RESID 154 (T): C 175.352 175.352 176.449 -1.097 RESID 154 (T): CA 65.910 65.910 66.454 -0.544 RESID 154 (T): CB 67.712 67.712 68.791 -1.079 RESID 154 (T): H 7.494 7.494 7.561 -0.067 RESID 155 (F): N 122.196 122.196 121.447 0.749 RESID 155 (F): C 176.831 176.831 177.590 -0.759 RESID 155 (F): CA 61.286 61.286 61.045 0.241 RESID 155 (F): CB 36.667 36.667 38.208 -1.541 RESID 155 (F): H 6.477 6.477 8.558 -2.081 RESID 156 (V): N 117.387 117.387 118.741 -1.354 RESID 156 (V): C 178.497 178.497 177.840 0.657 RESID 156 (V): CA 66.231 66.231 66.624 -0.393 RESID 156 (V): CB 30.685 30.685 31.641 -0.956 RESID 156 (V): H 7.788 7.788 8.088 -0.300 RESID 157 (E): N 119.876 119.876 121.136 -1.260 RESID 157 (E): C 178.399 178.399 178.529 -0.130 RESID 157 (E): CA 58.760 58.760 59.703 -0.943 RESID 157 (E): CB 28.277 28.277 29.797 -1.520 RESID 157 (E): H 7.409 7.409 8.370 -0.961 RESID 158 (L): N 117.194 117.194 119.869 -2.675 RESID 158 (L): C 178.595 178.595 178.444 0.151 RESID 158 (L): CA 56.377 56.377 57.240 -0.863 RESID 158 (L): CB 42.571 42.571 42.426 0.145 RESID 158 (L): H 7.584 7.584 7.652 -0.068 RESID 159 (Y): N 115.549 115.549 118.455 -2.906 RESID 159 (Y): C 177.032 177.032 177.126 -0.094 RESID 159 (Y): CA 59.116 59.116 59.951 -0.835 RESID 159 (Y): CB 37.599 37.599 39.284 -1.685 RESID 159 (Y): H 8.099 8.099 8.272 -0.173 RESID 160 (G): N 108.334 108.334 105.896 2.438 RESID 160 (G): C 173.973 173.973 175.293 -1.320 RESID 160 (G): CA 45.064 45.064 45.062 0.002 RESID 160 (G): H 8.020 8.020 8.096 -0.076 RESID 161 (N): N 118.189 118.189 118.858 -0.669 RESID 161 (N): C 175.513 175.513 175.964 -0.451 RESID 161 (N): CA 53.104 53.104 53.185 -0.081 RESID 161 (N): CB 38.203 38.203 39.380 -1.177 RESID 161 (N): H 8.327 8.327 7.649 0.678 RESID 162 (N): N 119.022 119.022 119.224 -0.202 RESID 162 (N): C 175.690 175.690 174.392 1.298 RESID 162 (N): CA 53.424 53.424 53.521 -0.097 RESID 162 (N): CB 38.203 38.203 36.325 1.878 RESID 162 (N): H 8.363 8.363 8.754 -0.391 RESID 163 (A): N 123.275 123.275 123.063 0.212 RESID 163 (A): C 178.598 178.598 177.216 1.382 RESID 163 (A): CA 53.238 53.238 53.264 -0.026 RESID 163 (A): CB 17.611 17.611 19.408 -1.797 RESID 163 (A): H 8.103 8.103 7.978 0.125 RESID 164 (A): N 121.521 121.521 120.008 1.513 RESID 164 (A): C 178.642 178.642 179.402 -0.760 RESID 164 (A): CA 52.584 52.584 52.757 -0.173 RESID 164 (A): CB 17.819 17.819 18.883 -1.064 RESID 164 (A): H 8.053 8.053 8.150 -0.097 RESID 165 (A): N 122.101 122.101 121.966 0.135 RESID 165 (A): C 179.124 179.124 177.773 1.351 RESID 165 (A): CA 53.139 53.139 54.194 -1.055 RESID 165 (A): CB 17.978 17.978 18.298 -0.320 RESID 165 (A): H 7.949 7.949 8.049 -0.100 RESID 166 (E): N 118.381 118.381 116.687 1.694 RESID 166 (E): C 177.664 177.664 176.875 0.789 RESID 166 (E): CA 57.088 57.088 56.062 1.026 RESID 166 (E): CB 28.354 28.354 29.464 -1.110 RESID 166 (E): H 8.202 8.202 8.290 -0.088 RESID 167 (S): N 115.193 115.193 115.627 -0.434 RESID 167 (S): C 175.312 175.312 175.576 -0.264 RESID 167 (S): CA 58.831 58.831 60.842 -2.011 RESID 167 (S): CB 62.537 62.537 63.462 -0.925 RESID 167 (S): H 8.029 8.029 8.045 -0.016 RESID 168 (R): N 121.696 121.696 117.283 4.413 RESID 168 (R): C 176.880 176.880 175.796 1.084 RESID 168 (R): CA 56.163 56.163 56.314 -0.151 RESID 168 (R): CB 29.209 29.209 31.244 -2.035 RESID 168 (R): H 7.967 7.967 8.749 -0.782 RESID 169 (K): N 120.917 120.917 118.190 2.727 RESID 169 (K): C 177.640 177.640 175.049 2.591 RESID 169 (K): CA 56.697 56.697 56.444 0.253 RESID 169 (K): CB 31.462 31.462 34.406 -2.944 RESID 169 (K): H 8.011 8.011 8.177 -0.166 RESID 170 (G): N 109.155 109.155 110.168 -1.013 RESID 170 (G): C 174.479 174.479 172.684 1.795 RESID 170 (G): CA 45.064 45.064 45.293 -0.229 RESID 170 (G): H 8.329 8.329 8.455 -0.126 RESID 171 (Q): N 119.292 119.292 120.334 -1.042 RESID 171 (Q): C 176.463 176.463 174.160 2.303 RESID 171 (Q): CA 55.666 55.666 55.232 0.434 RESID 171 (Q): CB 28.199 28.199 31.922 -3.723 RESID 171 (Q): H 8.035 8.035 8.892 -0.857 RESID 172 (E): N 121.703 121.703 121.112 0.591 RESID 172 (E): C 176.414 176.414 174.834 1.580 RESID 172 (E): CA 56.341 56.341 55.496 0.845 RESID 172 (E): CB 28.821 28.821 31.773 -2.952 RESID 172 (E): H 8.405 8.405 8.740 -0.335 RESID 173 (R): N 121.852 121.852 119.862 1.990 RESID 173 (R): C 176.365 176.365 174.393 1.972 RESID 173 (R): CA 56.199 56.199 55.485 0.714 RESID 173 (R): CB 29.131 29.131 32.620 -3.489 RESID 173 (R): H 8.335 8.335 8.734 -0.399 RESID 174 (L): N 122.640 122.640 120.977 1.663 RESID 174 (L): C 176.523 176.523 174.841 1.682 RESID 174 (L): CA 54.768 54.768 54.737 0.031 RESID 174 (L): CB 40.784 40.784 44.656 -3.872 RESID 174 (L): H 8.082 8.082 8.937 -0.855 RESID 175 (E): N 125.909 125.909 119.883 6.026 RESID 175 (E): C 181.029 181.029 174.622 6.407 RESID 175 (E): CA 57.398 57.398 55.863 1.535 RESID 175 (E): CB 30.050 30.050 31.315 -1.265 RESID 175 (E): H 7.785 7.785 8.587 -0.802 N HA C CA CB H RESID 5 (M): 0.314 ----- -0.161 -1.940 -0.600 -0.191 RESID 6 (S): 0.690 ----- -0.753 -2.491 0.662 -0.172 RESID 7 (Q): 1.516 ----- -1.193 -3.056 -0.792 0.382 RESID 8 (S): 0.427 ----- -0.025 -2.559 -0.782 0.389 RESID 9 (N): -0.312 ----- 0.146 -0.928 -1.921 0.827 RESID 10 (R): -1.373 ----- -0.703 -0.732 -2.029 -0.445 RESID 11 (E): -2.415 ----- 1.011 -0.199 -1.371 -0.386 RESID 12 (L): -0.899 ----- -0.496 -0.480 -1.427 -0.177 RESID 13 (V): -0.784 ----- -0.817 1.220 0.266 -0.174 RESID 14 (V): -4.466 ----- 0.675 -0.272 -1.073 0.271 RESID 15 (D): -0.773 ----- -0.891 1.127 1.991 -0.823 RESID 16 (F): -2.262 ----- 1.144 2.464 0.277 0.142 RESID 17 (L): -2.938 ----- 0.954 -0.861 -1.540 0.624 RESID 18 (S): -1.241 ----- 0.947 0.626 -0.238 0.170 RESID 19 (Y): 1.725 ----- 0.951 -2.098 -1.624 -0.624 RESID 20 (K): -0.572 ----- 1.480 -2.654 -4.095 0.370 RESID 21 (L): -1.956 ----- 0.941 0.279 -2.154 0.622 RESID 22 (S): 3.465 ----- 3.400 0.201 ----- 0.491 RESID 23 (Q): 0.398 ----- -0.147 -0.371 -0.613 -0.652 RESID 24 (K): -0.408 ----- -1.324 -3.254 -2.288 -0.661 RESID 25 (G): -1.334 ----- 0.341 0.006 ----- -0.521 RESID 26 (Y): -1.204 ----- 0.611 -2.034 1.238 0.127 RESID 27 (S): -4.457 ----- -0.696 0.110 0.201 0.031 RESID 28 (W): -1.000 ----- -0.537 -1.088 0.803 -0.012 RESID 29 (S): 0.829 ----- 0.017 -0.376 -0.343 -0.083 RESID 30 (Q): -0.194 ----- 1.061 1.468 -0.985 -0.044 RESID 31 (F): 1.091 ----- -0.125 -2.072 3.740 0.042 RESID 32 (S): -1.107 ----- -2.178 -2.135 -1.036 -0.423 RESID 33 (D): 1.981 ----- -0.713 -3.251 -0.671 -0.438 RESID 34 (V): 1.741 ----- 1.264 -1.269 -1.056 -0.072 RESID 35 (E): 3.427 ----- 1.942 -1.501 0.321 -0.072 RESID 36 (E): -0.370 ----- 2.626 0.220 -1.519 0.261 RESID 37 (N): -3.896 ----- 0.020 -0.064 -1.343 -0.008 RESID 38 (R): -2.804 ----- 0.578 0.428 -1.622 -0.280 RESID 39 (T): -1.361 ----- 0.113 -1.634 0.177 -0.031 RESID 40 (E): 2.489 ----- 0.570 -0.182 0.730 -0.106 RESID 41 (A): 2.803 ----- -1.746 -1.843 -1.914 0.209 RESID 43 (E): 2.489 ----- 1.726 0.019 -0.117 0.140 RESID 44 (G): 2.454 ----- 1.683 0.601 ----- 0.681 RESID 45 (T): -2.783 ----- 0.451 -0.256 0.172 -0.017 RESID 46 (E): 0.776 ----- 0.406 -0.675 -1.344 0.128 RESID 47 (S): 0.837 ----- 0.621 0.147 -0.287 0.335 RESID 48 (E): 2.207 ----- 0.871 -0.286 -1.202 -0.485 RESID 49 (A): -0.793 ----- 1.995 -0.254 -0.551 0.105 RESID 50 (V): 0.791 ----- -0.392 -0.633 -0.536 0.062 RESID 51 (K): -2.969 ----- 0.284 -0.530 -0.932 -0.119 RESID 52 (Q): -1.666 ----- -0.370 0.118 -2.007 0.338 RESID 53 (A): -2.553 ----- 0.701 -0.530 -0.945 0.006 RESID 54 (L): 0.768 ----- 1.555 1.242 -0.169 0.567 RESID 55 (R): -1.115 ----- 0.824 1.515 -0.585 0.744 RESID 56 (E): -2.701 ----- 1.611 -0.820 -1.137 -0.364 RESID 57 (A): 2.020 ----- 2.045 -0.132 0.190 0.880 RESID 58 (G): 1.499 ----- -0.642 -0.330 ----- 0.806 RESID 59 (D): 0.491 ----- 0.604 -0.058 -1.585 -0.399 RESID 60 (E): -0.386 ----- -0.417 -0.361 -1.762 0.074 RESID 61 (F): 2.675 ----- -1.211 0.633 -0.290 0.034 RESID 62 (E): -3.721 ----- -0.321 -1.326 -1.258 -0.925 RESID 63 (L): -3.118 ----- 0.495 0.455 -0.287 -0.268 RESID 64 (R): -1.636 ----- 0.575 -0.556 -1.585 -0.072 RESID 65 (Y): 1.398 ----- 1.198 -2.873 -3.203 -0.019 RESID 66 (R): -1.937 ----- 2.758 2.117 -1.693 -0.925 RESID 67 (R): -1.786 ----- -0.357 -1.237 -1.800 -0.027 RESID 68 (A): -1.093 ----- 1.315 -0.126 -0.675 -0.610 RESID 69 (F): -1.912 ----- 0.289 -1.207 0.020 0.542 RESID 70 (S): 1.977 ----- 1.533 0.165 -0.450 0.433 RESID 71 (D): -0.897 ----- 0.284 -0.093 -1.374 0.951 RESID 72 (L): -0.555 ----- 0.832 -1.180 -1.120 -0.680 RESID 73 (T): -4.624 ----- 0.570 -0.159 -0.076 0.345 RESID 74 (S): -1.216 ----- -0.608 -0.257 -0.260 -0.178 RESID 75 (Q): -0.990 ----- -0.036 -0.531 -2.239 -0.024 RESID 76 (L): -0.596 ----- -1.638 0.992 1.359 -0.579 RESID 77 (H): -2.448 ----- -0.834 -2.383 0.288 -0.278 RESID 78 (I): 3.728 ----- -0.094 -1.215 -0.915 0.556 RESID 79 (T): -0.435 ----- 1.814 2.412 -1.241 -0.116 RESID 84 (Y): 1.658 ----- -0.772 0.661 0.365 0.657 RESID 85 (Q): -5.063 ----- 0.282 0.248 -1.210 1.386 RESID 86 (S): -1.388 ----- 1.744 0.590 0.363 -0.230 RESID 88 (E): -0.342 ----- -1.509 -1.599 -0.450 -0.204 RESID 89 (Q): -4.133 ----- -0.110 -0.500 -1.260 -0.275 RESID 90 (V): -2.007 ----- 0.323 -1.101 -0.451 -0.576 RESID 91 (V): -1.456 ----- -0.425 -1.024 -0.718 -0.821 RESID 92 (N): -0.716 ----- 0.816 -1.139 -2.263 -0.260 RESID 93 (E): -2.007 ----- 0.101 -0.796 -2.370 -0.650 RESID 94 (L): -0.143 ----- -0.496 -0.735 -2.615 -0.853 RESID 95 (F): -4.612 ----- -0.194 -0.592 -0.918 -1.678 RESID 96 (R): 3.339 ----- 1.006 1.019 -2.180 -0.369 RESID 97 (D): 0.743 ----- 0.738 -0.184 -1.939 0.607 RESID 98 (G): 2.088 ----- -0.415 -1.252 ----- 0.293 RESID 99 (V): 4.797 ----- 0.631 -0.966 -1.737 -0.231 RESID 100 (N): -0.731 ----- -1.433 -2.763 0.766 -1.855 RESID 101 (W): -3.200 ----- 1.574 0.756 1.278 -0.480 RESID 102 (G): -0.243 ----- 1.946 2.425 ----- 0.814 RESID 103 (R): -1.462 ----- -0.568 -0.204 0.449 -0.118 RESID 104 (I): 0.926 ----- 0.289 1.311 -1.827 -0.407 RESID 105 (V): 1.671 ----- -0.500 1.261 -0.481 0.486 RESID 106 (A): -1.821 ----- -1.779 0.067 -1.223 -0.568 RESID 107 (F): -0.612 ----- -1.257 -0.190 -1.686 -0.621 RESID 108 (F): -0.370 ----- 0.751 1.594 -3.654 -0.493 RESID 109 (S): -1.856 ----- 1.248 1.651 ----- 0.753 RESID 110 (F): -0.430 ----- -0.977 0.554 -1.438 0.267 RESID 111 (G): -0.505 ----- 0.916 0.615 ----- -0.726 RESID 112 (G): -1.440 ----- -0.732 1.336 ----- 0.771 RESID 113 (A): -0.635 ----- 1.827 -0.002 -0.838 0.690 RESID 114 (L): 0.451 ----- 1.336 0.230 -0.678 0.362 RESID 115 (C): 0.069 ----- -0.274 0.042 -1.847 -0.307 RESID 116 (V): -1.106 ----- 0.353 0.756 -0.670 0.559 RESID 117 (E): -0.989 ----- -0.424 -0.235 -1.084 0.266 RESID 118 (S): -2.010 ----- -1.582 0.944 -1.945 -0.513 RESID 119 (V): -1.228 ----- 1.556 1.295 -1.375 -0.563 RESID 120 (D): 3.212 ----- 0.781 0.204 -1.281 -0.109 RESID 121 (K): -0.888 ----- -1.196 -1.123 -3.179 -0.115 RESID 122 (E): -2.762 ----- -0.023 -1.012 -1.706 -0.265 RESID 124 (Q): -0.630 ----- 0.522 1.757 -2.746 0.282 RESID 125 (V): 5.200 ----- 0.632 -0.503 1.035 -0.467 RESID 126 (L): 2.345 ----- 0.447 -0.443 -2.909 0.448 RESID 127 (V): -2.528 ----- 0.292 1.095 -1.524 -0.174 RESID 128 (S): -3.871 ----- 0.853 -0.703 -1.107 -0.381 RESID 129 (R): 0.635 ----- -2.904 -1.282 -2.202 -1.204 RESID 130 (I): 0.417 ----- 0.887 -0.340 -0.423 -0.531 RESID 131 (A): -3.331 ----- 0.472 -0.054 -0.888 -0.502 RESID 132 (A): -1.219 ----- 1.659 0.112 -1.517 -0.548 RESID 133 (W): 0.677 ----- 1.262 -3.144 -1.957 0.562 RESID 134 (M): 0.365 ----- 0.067 0.575 1.000 0.440 RESID 135 (A): -1.949 ----- -0.255 0.457 -1.831 -0.084 RESID 136 (T): -1.696 ----- -1.410 -0.353 -0.763 0.388 RESID 137 (Y): 0.455 ----- 2.047 1.722 -0.539 0.674 RESID 138 (L): -2.098 ----- 0.355 0.386 -0.535 0.460 RESID 139 (N): 0.559 ----- -0.891 0.847 0.632 0.164 RESID 140 (D): -5.188 ----- 1.021 -0.792 -1.927 0.144 RESID 141 (H): -2.118 ----- -0.316 -0.812 -2.649 0.534 RESID 142 (L): -5.395 ----- -1.730 -2.938 0.498 -0.983 RESID 143 (E): 1.640 ----- -1.834 -1.259 -1.721 0.622 RESID 145 (W): -1.675 ----- 1.518 2.156 -2.069 -1.077 RESID 146 (I): 10.278 ----- 2.161 3.511 -1.448 0.690 RESID 147 (Q): -5.173 ----- 1.715 -1.009 -1.836 0.094 RESID 148 (E): -1.595 ----- -1.313 -3.182 -1.107 -0.598 RESID 149 (N): 2.575 ----- -2.677 -0.463 -2.707 -1.183 RESID 150 (G): -0.773 ----- 2.010 -0.311 ----- -0.766 RESID 151 (G): -0.033 ----- -1.235 -0.737 ----- 0.882 RESID 152 (W): -4.024 ----- 0.681 -3.275 -1.179 -0.574 RESID 153 (D): -0.257 ----- 1.165 -0.164 -1.631 0.283 RESID 154 (T): -0.899 ----- -1.097 -0.544 -1.079 -0.067 RESID 155 (F): 0.749 ----- -0.759 0.241 -1.541 -2.081 RESID 156 (V): -1.354 ----- 0.657 -0.393 -0.956 -0.300 RESID 157 (E): -1.260 ----- -0.130 -0.943 -1.520 -0.961 RESID 158 (L): -2.675 ----- 0.151 -0.863 0.145 -0.068 RESID 159 (Y): -2.906 ----- -0.094 -0.835 -1.685 -0.173 RESID 160 (G): 2.438 ----- -1.320 0.002 ----- -0.076 RESID 161 (N): -0.669 ----- -0.451 -0.081 -1.177 0.678 RESID 162 (N): -0.202 ----- 1.298 -0.097 1.878 -0.391 RESID 163 (A): 0.212 ----- 1.382 -0.026 -1.797 0.125 RESID 164 (A): 1.513 ----- -0.760 -0.173 -1.064 -0.097 RESID 165 (A): 0.135 ----- 1.351 -1.055 -0.320 -0.100 RESID 166 (E): 1.694 ----- 0.789 1.026 -1.110 -0.088 RESID 167 (S): -0.434 ----- -0.264 -2.011 -0.925 -0.016 RESID 168 (R): 4.413 ----- 1.084 -0.151 -2.035 -0.782 RESID 169 (K): 2.727 ----- 2.591 0.253 -2.944 -0.166 RESID 170 (G): -1.013 ----- 1.795 -0.229 ----- -0.126 RESID 171 (Q): -1.042 ----- 2.303 0.434 -3.723 -0.857 RESID 172 (E): 0.591 ----- 1.580 0.845 -2.952 -0.335 RESID 173 (R): 1.990 ----- 1.972 0.714 -3.489 -0.399 RESID 174 (L): 1.663 ----- 1.682 0.031 -3.872 -0.855 RESID 175 (E): 6.026 ----- 6.407 1.535 -1.265 -0.802 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 164 Average Difference: 0.395 +/- 2.304 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: 1.286 ppm Count: 164 Average Difference: -0.344 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 164 Average Difference: 0.306 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 151 Average Difference: 1.048 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 164 Average Difference: 0.097 +/- 0.555 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 122.647 2.139 RESID 4 (A): C 178.272 178.272 178.936 -0.664 RESID 4 (A): CA 52.566 52.566 53.031 -0.465 RESID 4 (A): CB 18.234 18.234 19.929 -1.695 RESID 4 (A): H 8.414 8.414 7.844 0.570 RESID 5 (M): N 119.681 119.681 117.955 1.726 RESID 5 (M): C 176.929 176.929 178.008 -1.079 RESID 5 (M): CA 55.594 55.594 58.365 -2.771 RESID 5 (M): CB 31.540 31.540 32.246 -0.706 RESID 5 (M): H 8.336 8.336 8.364 -0.028 RESID 6 (S): N 116.162 116.162 117.418 -1.256 RESID 6 (S): C 175.924 175.924 176.706 -0.782 RESID 6 (S): CA 59.009 59.009 61.760 -2.751 RESID 6 (S): CB 62.537 62.537 62.816 -0.279 RESID 6 (S): H 8.272 8.272 8.223 0.049 RESID 7 (Q): N 122.263 122.263 120.733 1.530 RESID 7 (Q): C 177.027 177.027 178.243 -1.216 RESID 7 (Q): CA 56.270 56.270 59.007 -2.737 RESID 7 (Q): CB 27.739 27.739 28.655 -0.916 RESID 7 (Q): H 8.314 8.314 7.959 0.355 RESID 8 (S): N 116.625 116.625 114.915 1.710 RESID 8 (S): C 176.457 176.457 176.476 -0.019 RESID 8 (S): CA 59.650 59.650 61.253 -1.603 RESID 8 (S): CB 62.226 62.226 62.851 -0.625 RESID 8 (S): H 8.333 8.333 8.346 -0.013 RESID 9 (N): N 121.307 121.307 120.527 0.780 RESID 9 (N): C 177.419 177.419 177.679 -0.260 RESID 9 (N): CA 55.487 55.487 56.781 -1.294 RESID 9 (N): CB 37.133 37.133 38.892 -1.759 RESID 9 (N): H 8.611 8.611 8.136 0.475 RESID 10 (R): N 119.830 119.830 119.915 -0.085 RESID 10 (R): C 177.615 177.615 178.510 -0.895 RESID 10 (R): CA 59.258 59.258 59.250 0.008 RESID 10 (R): CB 28.199 28.199 29.265 -1.066 RESID 10 (R): H 7.996 7.996 8.518 -0.522 RESID 11 (E): N 117.270 117.270 120.577 -3.307 RESID 11 (E): C 179.649 179.649 178.793 0.856 RESID 11 (E): CA 59.009 59.009 59.231 -0.222 RESID 11 (E): CB 28.121 28.121 29.539 -1.418 RESID 11 (E): H 7.885 7.885 8.027 -0.142 RESID 12 (L): N 119.900 119.900 122.074 -2.174 RESID 12 (L): C 178.473 178.473 178.277 0.196 RESID 12 (L): CA 57.693 57.693 58.360 -0.667 RESID 12 (L): CB 40.629 40.629 41.796 -1.167 RESID 12 (L): H 7.691 7.691 8.103 -0.412 RESID 13 (V): N 117.320 117.320 118.779 -1.459 RESID 13 (V): C 177.272 177.272 178.079 -0.807 RESID 13 (V): CA 67.156 67.156 67.683 -0.527 RESID 13 (V): CB 31.229 31.229 31.933 -0.704 RESID 13 (V): H 7.629 7.629 7.678 -0.048 RESID 14 (V): N 116.659 116.659 120.431 -3.772 RESID 14 (V): C 178.718 178.718 177.999 0.719 RESID 14 (V): CA 66.516 66.516 66.543 -0.027 RESID 14 (V): CB 30.374 30.374 31.351 -0.977 RESID 14 (V): H 8.210 8.210 7.824 0.386 RESID 15 (D): N 120.374 120.374 121.576 -1.202 RESID 15 (D): C 177.557 177.557 178.481 -0.924 RESID 15 (D): CA 58.476 58.476 57.659 0.817 RESID 15 (D): CB 42.553 42.553 40.428 2.125 RESID 15 (D): H 7.967 7.967 8.596 -0.629 RESID 16 (F): N 119.864 119.864 120.921 -1.057 RESID 16 (F): C 178.252 178.252 177.597 0.655 RESID 16 (F): CA 62.780 62.780 62.173 0.607 RESID 16 (F): CB 39.060 39.060 39.541 -0.481 RESID 16 (F): H 8.228 8.228 7.910 0.318 RESID 17 (L): N 116.312 116.312 119.520 -3.208 RESID 17 (L): C 179.649 179.649 179.069 0.580 RESID 17 (L): CA 57.764 57.764 58.164 -0.400 RESID 17 (L): CB 40.085 40.085 41.557 -1.472 RESID 17 (L): H 8.766 8.766 8.654 0.112 RESID 18 (S): N 113.715 113.715 114.504 -0.789 RESID 18 (S): C 177.362 177.362 176.508 0.854 RESID 18 (S): CA 61.948 61.948 61.095 0.853 RESID 18 (S): CB 63.003 63.003 63.317 -0.314 RESID 18 (S): H 8.384 8.384 8.397 -0.013 RESID 19 (Y): N 124.570 124.570 122.367 2.203 RESID 19 (Y): C 178.415 178.415 178.297 0.118 RESID 19 (Y): CA 59.764 59.764 60.729 -0.965 RESID 19 (Y): CB 37.016 37.016 38.156 -1.140 RESID 19 (Y): H 8.155 8.155 8.487 -0.332 RESID 20 (K): N 119.739 119.739 119.906 -0.167 RESID 20 (K): C 180.456 180.456 178.940 1.516 RESID 20 (K): CA 56.488 56.488 58.903 -2.415 RESID 20 (K): CB 28.159 28.159 32.404 -4.245 RESID 20 (K): H 8.224 8.224 8.211 0.013 RESID 21 (L): N 118.092 118.092 120.250 -2.158 RESID 21 (L): C 179.989 179.989 177.884 2.105 RESID 21 (L): CA 58.126 58.126 57.743 0.383 RESID 21 (L): CB 39.608 39.608 42.061 -2.453 RESID 21 (L): H 8.586 8.586 7.854 0.732 RESID 22 (S): N 117.304 117.304 110.870 6.434 RESID 22 (S): C 180.152 180.152 176.770 3.382 RESID 22 (S): CA 61.287 61.287 60.555 0.732 RESID 22 (S): H 8.266 8.266 7.438 0.828 RESID 23 (Q): N 122.497 122.497 121.792 0.705 RESID 23 (Q): C 177.297 177.297 177.042 0.255 RESID 23 (Q): CA 57.942 57.942 58.186 -0.244 RESID 23 (Q): CB 27.811 27.811 28.973 -1.161 RESID 23 (Q): H 7.571 7.571 7.476 0.095 RESID 24 (K): N 116.038 116.038 117.161 -1.123 RESID 24 (K): C 175.704 175.704 175.263 0.441 RESID 24 (K): CA 53.495 53.495 56.025 -2.530 RESID 24 (K): CB 31.229 31.229 33.568 -2.339 RESID 24 (K): H 7.134 7.134 7.565 -0.431 RESID 25 (G): N 105.283 105.283 106.722 -1.439 RESID 25 (G): C 174.013 174.013 174.180 -0.167 RESID 25 (G): CA 44.779 44.779 45.390 -0.611 RESID 25 (G): H 7.483 7.483 7.643 -0.160 RESID 26 (Y): N 119.547 119.547 120.627 -1.080 RESID 26 (Y): C 175.122 175.122 176.485 -1.363 RESID 26 (Y): CA 55.132 55.132 58.742 -3.610 RESID 26 (Y): CB 40.080 40.080 39.294 0.786 RESID 26 (Y): H 7.788 7.788 7.927 -0.139 RESID 27 (S): N 115.088 115.088 116.100 -1.012 RESID 27 (S): C 174.452 174.452 176.252 -1.800 RESID 27 (S): CA 56.306 56.306 59.116 -2.810 RESID 27 (S): CB 63.921 63.921 63.508 0.413 RESID 27 (S): H 8.473 8.473 8.824 -0.351 RESID 28 (W): N 127.014 127.014 126.914 0.100 RESID 28 (W): C 177.002 177.002 177.229 -0.227 RESID 28 (W): CA 59.472 59.472 58.694 0.778 RESID 28 (W): CB 29.830 29.830 28.458 1.372 RESID 28 (W): H 8.897 8.897 8.493 0.404 RESID 29 (S): N 112.044 112.044 112.934 -0.890 RESID 29 (S): C 175.106 175.106 174.734 0.372 RESID 29 (S): CA 59.472 59.472 59.009 0.463 RESID 29 (S): CB 62.226 62.226 63.452 -1.226 RESID 29 (S): H 8.129 8.129 8.089 0.040 RESID 30 (Q): N 119.160 119.160 119.030 0.130 RESID 30 (Q): C 176.218 176.218 175.330 0.888 RESID 30 (Q): CA 56.412 56.412 54.474 1.938 RESID 30 (Q): CB 27.578 27.578 28.775 -1.197 RESID 30 (Q): H 7.370 7.370 8.087 -0.717 RESID 31 (F): N 116.277 116.277 122.702 -6.425 RESID 31 (F): C 175.217 175.217 175.805 -0.588 RESID 31 (F): CA 56.234 56.234 58.398 -2.164 RESID 31 (F): CB 39.066 39.066 39.154 -0.087 RESID 31 (F): H 7.248 7.248 7.781 -0.533 RESID 32 (S): N 113.683 113.683 115.867 -2.184 RESID 32 (S): C 173.793 173.793 174.265 -0.472 RESID 32 (S): CA 57.124 57.124 58.310 -1.186 RESID 32 (S): CB 63.081 63.081 64.049 -0.967 RESID 32 (S): H 7.242 7.242 7.685 -0.443 RESID 33 (D): N 122.195 122.195 119.643 2.552 RESID 33 (D): C 176.394 176.394 176.422 -0.028 RESID 33 (D): CA 53.748 53.748 53.748 0.000 RESID 33 (D): CB 40.398 40.398 40.889 -0.491 RESID 33 (D): H 8.257 8.257 8.326 -0.069 RESID 34 (V): N 118.913 118.913 118.247 0.666 RESID 34 (V): C 176.328 176.328 175.403 0.925 RESID 34 (V): CA 61.891 61.891 63.373 -1.482 RESID 34 (V): CB 32.015 32.015 32.719 -0.704 RESID 34 (V): H 7.852 7.852 7.723 0.129 RESID 35 (E): N 124.205 124.205 118.484 5.721 RESID 35 (E): C 176.586 176.586 174.772 1.814 RESID 35 (E): CA 56.057 56.057 55.615 0.442 RESID 35 (E): CB 28.898 28.898 32.578 -3.680 RESID 35 (E): H 8.401 8.401 7.833 0.568 RESID 36 (E): N 121.670 121.670 117.701 3.969 RESID 36 (E): C 176.218 176.218 175.503 0.715 RESID 36 (E): CA 55.988 55.988 56.272 -0.284 RESID 36 (E): CB 29.442 29.442 30.905 -1.463 RESID 36 (E): H 8.239 8.239 8.377 -0.138 RESID 37 (N): N 119.252 119.252 117.990 1.262 RESID 37 (N): C 175.003 175.003 173.930 1.073 RESID 37 (N): CA 52.655 52.655 53.742 -1.087 RESID 37 (N): CB 38.212 38.212 39.655 -1.443 RESID 37 (N): H 8.412 8.412 8.052 0.360 RESID 38 (R): N 121.622 121.622 119.394 2.228 RESID 38 (R): C 176.610 176.610 174.354 2.256 RESID 38 (R): CA 55.364 55.364 56.010 -0.646 RESID 38 (R): CB 29.419 29.419 31.738 -2.320 RESID 38 (R): H 8.227 8.227 8.081 0.146 RESID 39 (T): N 115.681 115.681 110.640 5.041 RESID 39 (T): C 174.500 174.500 174.807 -0.307 RESID 39 (T): CA 61.606 61.606 61.505 0.100 RESID 39 (T): CB 69.163 69.163 69.301 -0.138 RESID 39 (T): H 8.173 8.173 8.388 -0.215 RESID 40 (E): N 122.708 122.708 123.224 -0.516 RESID 40 (E): C 175.728 175.728 176.291 -0.563 RESID 40 (E): CA 55.772 55.772 57.682 -1.910 RESID 40 (E): CB 29.054 29.054 29.849 -0.794 RESID 40 (E): H 8.298 8.298 8.903 -0.605 RESID 41 (A): N 125.922 125.922 120.634 5.288 RESID 41 (A): C 175.557 175.557 176.387 -0.830 RESID 41 (A): CA 49.973 49.973 52.011 -2.038 RESID 41 (A): CB 17.245 17.245 17.064 0.182 RESID 41 (A): H 8.212 8.212 7.734 0.478 RESID 43 (E): N 120.783 120.783 118.236 2.547 RESID 43 (E): C 177.174 177.174 175.996 1.178 RESID 43 (E): CA 56.341 56.341 56.346 -0.005 RESID 43 (E): CB 29.287 29.287 28.874 0.413 RESID 43 (E): H 8.519 8.519 8.356 0.163 RESID 44 (G): N 110.022 110.022 108.605 1.417 RESID 44 (G): C 174.773 174.773 174.304 0.469 RESID 44 (G): CA 45.028 45.028 45.251 -0.223 RESID 44 (G): H 8.429 8.429 8.459 -0.030 RESID 45 (T): N 112.790 112.790 111.999 0.791 RESID 45 (T): C 175.726 175.726 174.640 1.086 RESID 45 (T): CA 61.987 61.987 61.012 0.975 RESID 45 (T): CB 69.304 69.304 70.413 -1.109 RESID 45 (T): H 8.125 8.125 7.611 0.514 RESID 46 (E): N 122.752 122.752 125.190 -2.438 RESID 46 (E): C 177.419 177.419 176.777 0.642 RESID 46 (E): CA 57.231 57.231 58.891 -1.660 RESID 46 (E): CB 28.199 28.199 29.422 -1.223 RESID 46 (E): H 8.765 8.765 8.847 -0.082 RESID 47 (S): N 114.895 114.895 110.710 4.185 RESID 47 (S): C 175.826 175.826 174.614 1.212 RESID 47 (S): CA 58.582 58.582 59.069 -0.486 RESID 47 (S): CB 62.537 62.537 62.484 0.053 RESID 47 (S): H 8.355 8.355 8.164 0.191 RESID 48 (E): N 122.429 122.429 120.220 2.209 RESID 48 (E): C 178.099 178.099 177.933 0.166 RESID 48 (E): CA 58.618 58.618 58.461 0.157 RESID 48 (E): CB 28.475 28.475 29.746 -1.271 RESID 48 (E): H 8.139 8.139 8.517 -0.378 RESID 49 (A): N 120.374 120.374 122.566 -2.192 RESID 49 (A): C 180.843 180.843 179.256 1.587 RESID 49 (A): CA 54.483 54.483 55.203 -0.720 RESID 49 (A): CB 17.435 17.435 18.124 -0.689 RESID 49 (A): H 8.079 8.079 8.188 -0.109 RESID 50 (V): N 118.599 118.599 119.078 -0.479 RESID 50 (V): C 176.921 176.921 177.583 -0.662 RESID 50 (V): CA 65.560 65.560 66.424 -0.864 RESID 50 (V): CB 30.297 30.297 31.360 -1.063 RESID 50 (V): H 7.419 7.419 7.942 -0.523 RESID 51 (K): N 117.469 117.469 120.392 -2.923 RESID 51 (K): C 179.061 179.061 178.501 0.560 RESID 51 (K): CA 59.223 59.223 59.988 -0.765 RESID 51 (K): CB 30.996 30.996 32.054 -1.058 RESID 51 (K): H 7.359 7.359 7.870 -0.511 RESID 52 (Q): N 115.930 115.930 118.734 -2.804 RESID 52 (Q): C 177.713 177.713 178.057 -0.344 RESID 52 (Q): CA 58.476 58.476 58.792 -0.316 RESID 52 (Q): CB 26.568 26.568 28.839 -2.271 RESID 52 (Q): H 8.025 8.025 7.947 0.078 RESID 53 (A): N 119.782 119.782 122.237 -2.455 RESID 53 (A): C 180.008 180.008 179.351 0.657 RESID 53 (A): CA 54.385 54.385 54.523 -0.138 RESID 53 (A): CB 17.515 17.515 18.508 -0.993 RESID 53 (A): H 7.655 7.655 7.978 -0.323 RESID 54 (L): N 120.443 120.443 120.481 -0.038 RESID 54 (L): C 179.330 179.330 178.109 1.221 RESID 54 (L): CA 58.013 58.013 57.419 0.594 RESID 54 (L): CB 40.862 40.862 41.322 -0.460 RESID 54 (L): H 8.419 8.419 8.364 0.055 RESID 55 (R): N 118.423 118.423 119.353 -0.930 RESID 55 (R): C 178.767 178.767 178.458 0.309 RESID 55 (R): CA 60.397 60.397 59.831 0.566 RESID 55 (R): CB 28.743 28.743 30.355 -1.612 RESID 55 (R): H 8.062 8.062 7.862 0.200 RESID 56 (E): N 115.988 115.988 118.912 -2.924 RESID 56 (E): C 180.090 180.090 178.769 1.321 RESID 56 (E): CA 58.760 58.760 59.490 -0.730 RESID 56 (E): CB 28.354 28.354 29.628 -1.274 RESID 56 (E): H 7.772 7.772 8.148 -0.376 RESID 57 (A): N 122.837 122.837 121.997 0.840 RESID 57 (A): C 181.861 181.861 180.019 1.842 RESID 57 (A): CA 54.634 54.634 54.941 -0.307 RESID 57 (A): CB 18.473 18.473 18.872 -0.399 RESID 57 (A): H 8.774 8.774 8.321 0.453 RESID 58 (G): N 108.409 108.409 106.585 1.824 RESID 58 (G): C 175.331 175.331 176.130 -0.799 RESID 58 (G): CA 46.668 46.668 47.011 -0.343 RESID 58 (G): H 9.073 9.073 8.059 1.014 RESID 59 (D): N 122.074 122.074 122.319 -0.245 RESID 59 (D): C 179.023 179.023 178.900 0.123 RESID 59 (D): CA 57.302 57.302 57.456 -0.154 RESID 59 (D): CB 38.842 38.842 40.649 -1.807 RESID 59 (D): H 8.049 8.049 8.460 -0.411 RESID 60 (E): N 120.131 120.131 119.922 0.209 RESID 60 (E): C 178.522 178.522 178.397 0.125 RESID 60 (E): CA 59.009 59.009 59.237 -0.228 RESID 60 (E): CB 28.199 28.199 29.916 -1.716 RESID 60 (E): H 8.136 8.136 8.410 -0.274 RESID 61 (F): N 121.309 121.309 119.991 1.318 RESID 61 (F): C 176.904 176.904 177.858 -0.954 RESID 61 (F): CA 61.322 61.322 60.958 0.364 RESID 61 (F): CB 38.609 38.609 39.797 -1.188 RESID 61 (F): H 8.523 8.523 8.096 0.427 RESID 62 (E): N 115.971 115.971 119.568 -3.597 RESID 62 (E): C 177.713 177.713 177.781 -0.068 RESID 62 (E): CA 58.191 58.191 58.585 -0.394 RESID 62 (E): CB 28.277 28.277 28.514 -0.237 RESID 62 (E): H 7.969 7.969 8.342 -0.373 RESID 63 (L): N 116.703 116.703 118.989 -2.286 RESID 63 (L): C 178.963 178.963 178.460 0.503 RESID 63 (L): CA 56.412 56.412 56.805 -0.393 RESID 63 (L): CB 41.406 41.406 42.891 -1.485 RESID 63 (L): H 7.347 7.347 7.697 -0.350 RESID 64 (R): N 117.453 117.453 117.098 0.355 RESID 64 (R): C 177.297 177.297 176.338 0.959 RESID 64 (R): CA 57.337 57.337 58.010 -0.673 RESID 64 (R): CB 29.597 29.597 31.630 -2.033 RESID 64 (R): H 7.995 7.995 8.240 -0.245 RESID 65 (Y): N 118.956 118.956 116.910 2.046 RESID 65 (Y): C 175.278 175.278 175.508 -0.230 RESID 65 (Y): CA 55.701 55.701 58.455 -2.754 RESID 65 (Y): CB 35.986 35.986 39.975 -3.989 RESID 65 (Y): H 7.909 7.909 7.870 0.039 RESID 66 (R): N 119.438 119.438 116.375 3.063 RESID 66 (R): C 178.424 178.424 177.478 0.946 RESID 66 (R): CA 58.476 58.476 58.177 0.299 RESID 66 (R): CB 28.821 28.821 29.602 -0.782 RESID 66 (R): H 7.244 7.244 8.158 -0.914 RESID 67 (R): N 118.936 118.936 119.432 -0.496 RESID 67 (R): C 177.542 177.542 177.756 -0.214 RESID 67 (R): CA 57.444 57.444 59.895 -2.451 RESID 67 (R): CB 28.121 28.121 30.331 -2.210 RESID 67 (R): H 8.417 8.417 8.821 -0.404 RESID 68 (A): N 121.797 121.797 119.761 2.036 RESID 68 (A): C 180.337 180.337 179.523 0.814 RESID 68 (A): CA 54.136 54.136 54.737 -0.601 RESID 68 (A): CB 17.467 17.467 18.290 -0.823 RESID 68 (A): H 7.827 7.827 8.375 -0.548 RESID 69 (F): N 115.986 115.986 116.784 -0.798 RESID 69 (F): C 177.468 177.468 177.504 -0.036 RESID 69 (F): CA 58.049 58.049 61.681 -3.632 RESID 69 (F): CB 37.599 37.599 38.467 -0.868 RESID 69 (F): H 8.517 8.517 8.294 0.223 RESID 70 (S): N 116.526 116.526 115.010 1.516 RESID 70 (S): C 177.640 177.640 176.576 1.064 RESID 70 (S): CA 61.073 61.073 61.363 -0.290 RESID 70 (S): CB 61.993 61.993 63.058 -1.065 RESID 70 (S): H 8.152 8.152 7.905 0.247 RESID 71 (D): N 121.181 121.181 122.780 -1.599 RESID 71 (D): C 178.546 178.546 178.728 -0.182 RESID 71 (D): CA 56.448 56.448 57.341 -0.893 RESID 71 (D): CB 39.231 39.231 40.665 -1.434 RESID 71 (D): H 8.356 8.356 8.015 0.341 RESID 72 (L): N 120.747 120.747 119.672 1.075 RESID 72 (L): C 178.963 178.963 178.954 0.009 RESID 72 (L): CA 57.444 57.444 58.211 -0.767 RESID 72 (L): CB 41.017 41.017 42.038 -1.022 RESID 72 (L): H 7.738 7.738 8.415 -0.677 RESID 73 (T): N 109.432 109.432 113.635 -4.203 RESID 73 (T): C 177.481 177.481 176.064 1.417 RESID 73 (T): CA 65.128 65.128 65.574 -0.446 RESID 73 (T): CB 67.720 67.720 68.941 -1.221 RESID 73 (T): H 8.296 8.296 7.687 0.609 RESID 74 (S): N 115.862 115.862 115.393 0.469 RESID 74 (S): C 175.361 175.361 175.695 -0.334 RESID 74 (S): CA 60.112 60.112 60.791 -0.679 RESID 74 (S): CB 62.537 62.537 63.161 -0.624 RESID 74 (S): H 7.629 7.629 8.325 -0.696 RESID 75 (Q): N 118.551 118.551 120.272 -1.721 RESID 75 (Q): C 176.316 176.316 176.663 -0.347 RESID 75 (Q): CA 56.804 56.804 56.656 0.148 RESID 75 (Q): CB 28.277 28.277 29.588 -1.311 RESID 75 (Q): H 7.640 7.640 7.721 -0.081 RESID 76 (L): N 118.313 118.313 118.056 0.257 RESID 76 (L): C 174.160 174.160 175.442 -1.282 RESID 76 (L): CA 54.740 54.740 55.581 -0.841 RESID 76 (L): CB 42.727 42.727 41.064 1.663 RESID 76 (L): H 7.411 7.411 7.630 -0.219 RESID 77 (H): N 120.104 120.104 120.484 -0.380 RESID 77 (H): C 174.528 174.528 174.090 0.438 RESID 77 (H): CA 54.207 54.207 57.332 -3.125 RESID 77 (H): CB 27.966 27.966 28.558 -0.592 RESID 77 (H): H 8.117 8.117 8.630 -0.513 RESID 78 (I): N 122.298 122.298 124.903 -2.605 RESID 78 (I): C 174.240 174.240 174.093 0.147 RESID 78 (I): CA 61.402 61.402 61.007 0.395 RESID 78 (I): CB 37.591 37.591 41.300 -3.709 RESID 78 (I): H 8.655 8.655 8.160 0.495 RESID 79 (T): N 116.442 116.442 120.970 -4.528 RESID 79 (T): C 174.291 174.291 173.543 0.748 RESID 79 (T): CA 61.632 61.632 58.253 3.379 RESID 79 (T): CB 68.704 68.704 69.757 -1.053 RESID 79 (T): H 8.245 8.245 8.182 0.063 RESID 84 (Y): N 120.888 120.888 120.810 0.078 RESID 84 (Y): C 176.708 176.708 177.669 -0.961 RESID 84 (Y): CA 60.432 60.432 61.506 -1.074 RESID 84 (Y): CB 36.745 36.745 38.371 -1.626 RESID 84 (Y): H 8.733 8.733 8.626 0.107 RESID 85 (Q): N 114.530 114.530 118.048 -3.518 RESID 85 (Q): C 178.473 178.473 178.064 0.409 RESID 85 (Q): CA 59.294 59.294 59.692 -0.398 RESID 85 (Q): CB 26.801 26.801 28.498 -1.697 RESID 85 (Q): H 8.413 8.413 8.601 -0.188 RESID 86 (S): N 114.032 114.032 116.486 -2.454 RESID 86 (S): C 178.473 178.473 176.638 1.835 RESID 86 (S): CA 62.175 62.175 61.519 0.656 RESID 86 (S): CB 63.252 63.252 63.450 -0.198 RESID 86 (S): H 7.258 7.258 7.974 -0.716 RESID 88 (E): N 119.386 119.386 120.538 -1.152 RESID 88 (E): C 177.199 177.199 178.231 -1.032 RESID 88 (E): CA 58.582 58.582 59.553 -0.971 RESID 88 (E): CB 28.976 28.976 28.921 0.055 RESID 88 (E): H 8.534 8.534 7.778 0.756 RESID 89 (Q): N 114.678 114.678 119.728 -5.050 RESID 89 (Q): C 178.669 178.669 178.148 0.521 RESID 89 (Q): CA 58.582 58.582 59.209 -0.626 RESID 89 (Q): CB 27.422 27.422 28.433 -1.012 RESID 89 (Q): H 7.500 7.500 7.682 -0.182 RESID 90 (V): N 118.174 118.174 119.142 -0.968 RESID 90 (V): C 178.081 178.081 177.055 1.026 RESID 90 (V): CA 65.555 65.555 65.589 -0.034 RESID 90 (V): CB 30.607 30.607 31.325 -0.718 RESID 90 (V): H 7.017 7.017 7.270 -0.253 RESID 91 (V): N 119.489 119.489 120.503 -1.014 RESID 91 (V): C 177.914 177.914 178.036 -0.122 RESID 91 (V): CA 65.769 65.769 66.074 -0.305 RESID 91 (V): CB 30.291 30.291 30.550 -0.259 RESID 91 (V): H 7.833 7.833 7.351 0.482 RESID 92 (N): N 117.180 117.180 118.384 -1.204 RESID 92 (N): C 179.110 179.110 178.006 1.104 RESID 92 (N): CA 54.918 54.918 55.831 -0.913 RESID 92 (N): CB 35.968 35.968 37.974 -2.006 RESID 92 (N): H 8.368 8.368 8.447 -0.079 RESID 93 (E): N 118.476 118.476 119.030 -0.554 RESID 93 (E): C 179.355 179.355 178.774 0.581 RESID 93 (E): CA 58.405 58.405 58.393 0.012 RESID 93 (E): CB 27.733 27.733 29.775 -2.042 RESID 93 (E): H 7.213 7.213 7.904 -0.691 RESID 94 (L): N 120.889 120.889 121.180 -0.291 RESID 94 (L): C 178.473 178.473 177.211 1.262 RESID 94 (L): CA 57.017 57.017 56.567 0.450 RESID 94 (L): CB 39.930 39.930 42.138 -2.208 RESID 94 (L): H 7.446 7.446 7.543 -0.097 RESID 95 (F): N 112.902 112.902 116.783 -3.881 RESID 95 (F): C 176.586 176.586 176.483 0.103 RESID 95 (F): CA 57.159 57.159 58.085 -0.926 RESID 95 (F): CB 38.221 38.221 39.004 -0.783 RESID 95 (F): H 6.916 6.916 7.919 -1.003 RESID 96 (R): N 123.729 123.729 119.829 3.900 RESID 96 (R): C 177.272 177.272 176.497 0.775 RESID 96 (R): CA 59.223 59.223 57.994 1.229 RESID 96 (R): CB 28.432 28.432 30.815 -2.383 RESID 96 (R): H 7.126 7.126 7.626 -0.500 RESID 97 (D): N 116.576 116.576 114.255 2.321 RESID 97 (D): C 175.687 175.687 174.426 1.261 RESID 97 (D): CA 53.673 53.673 53.835 -0.162 RESID 97 (D): CB 40.045 40.045 42.636 -2.591 RESID 97 (D): H 8.644 8.644 7.720 0.924 RESID 98 (G): N 108.551 108.551 107.174 1.377 RESID 98 (G): C 172.690 172.690 172.534 0.156 RESID 98 (G): CA 43.250 43.250 45.420 -2.170 RESID 98 (G): H 7.463 7.463 7.290 0.173 RESID 99 (V): N 120.630 120.630 122.878 -2.248 RESID 99 (V): C 174.503 174.503 174.668 -0.165 RESID 99 (V): CA 62.318 62.318 62.379 -0.061 RESID 99 (V): CB 30.763 30.763 32.454 -1.691 RESID 99 (V): H 8.184 8.184 8.497 -0.313 RESID 100 (N): N 115.485 115.485 116.922 -1.437 RESID 100 (N): C 175.239 175.239 176.393 -1.154 RESID 100 (N): CA 51.361 51.361 54.222 -2.861 RESID 100 (N): CB 38.920 38.920 38.319 0.600 RESID 100 (N): H 6.241 6.241 7.816 -1.575 RESID 101 (W): N 118.266 118.266 120.531 -2.265 RESID 101 (W): C 178.301 178.301 177.084 1.217 RESID 101 (W): CA 60.539 60.539 60.705 -0.166 RESID 101 (W): CB 29.830 29.830 29.073 0.757 RESID 101 (W): H 8.409 8.409 7.669 0.740 RESID 102 (G): N 106.147 106.147 104.035 2.112 RESID 102 (G): C 177.640 177.640 175.305 2.335 RESID 102 (G): CA 46.914 46.914 44.383 2.531 RESID 102 (G): H 8.504 8.504 7.993 0.511 RESID 103 (R): N 121.347 121.347 122.747 -1.400 RESID 103 (R): C 177.738 177.738 178.107 -0.369 RESID 103 (R): CA 57.942 57.942 58.802 -0.860 RESID 103 (R): CB 30.219 30.219 29.848 0.371 RESID 103 (R): H 8.099 8.099 8.415 -0.316 RESID 104 (I): N 120.930 120.930 118.619 2.311 RESID 104 (I): C 178.197 178.197 177.988 0.209 RESID 104 (I): CA 66.535 66.535 62.965 3.570 RESID 104 (I): CB 36.045 36.045 37.231 -1.186 RESID 104 (I): H 7.690 7.690 7.958 -0.268 RESID 105 (V): N 120.938 120.938 120.781 0.157 RESID 105 (V): C 177.854 177.854 177.640 0.214 RESID 105 (V): CA 67.458 67.458 65.831 1.627 RESID 105 (V): CB 30.374 30.374 30.089 0.285 RESID 105 (V): H 8.245 8.245 7.570 0.675 RESID 106 (A): N 121.165 121.165 121.595 -0.430 RESID 106 (A): C 178.284 178.284 179.053 -0.769 RESID 106 (A): CA 54.598 54.598 54.065 0.533 RESID 106 (A): CB 17.515 17.515 18.073 -0.558 RESID 106 (A): H 7.529 7.529 8.188 -0.659 RESID 107 (F): N 119.242 119.242 122.109 -2.867 RESID 107 (F): C 176.390 176.390 176.388 0.002 RESID 107 (F): CA 60.173 60.173 60.383 -0.210 RESID 107 (F): CB 37.087 37.087 38.953 -1.866 RESID 107 (F): H 7.974 7.974 7.647 0.327 RESID 108 (F): N 120.009 120.009 117.374 2.635 RESID 108 (F): C 177.640 177.640 176.700 0.940 RESID 108 (F): CA 62.424 62.424 60.928 1.496 RESID 108 (F): CB 35.346 35.346 37.606 -2.260 RESID 108 (F): H 7.946 7.946 8.178 -0.232 RESID 109 (S): N 114.631 114.631 116.725 -2.094 RESID 109 (S): C 177.770 177.770 176.103 1.667 RESID 109 (S): CA 63.349 63.349 61.586 1.763 RESID 109 (S): H 8.424 8.424 6.989 1.435 RESID 110 (F): N 124.230 124.230 123.661 0.569 RESID 110 (F): C 176.708 176.708 177.154 -0.446 RESID 110 (F): CA 59.614 59.614 59.517 0.097 RESID 110 (F): CB 37.444 37.444 38.949 -1.505 RESID 110 (F): H 9.052 9.052 8.132 0.920 RESID 111 (G): N 105.893 105.893 106.311 -0.418 RESID 111 (G): C 176.795 176.795 175.988 0.807 RESID 111 (G): CA 47.376 47.376 46.423 0.953 RESID 111 (G): H 7.926 7.926 8.277 -0.351 RESID 112 (G): N 107.410 107.410 109.209 -1.799 RESID 112 (G): C 174.650 174.650 175.356 -0.706 RESID 112 (G): CA 47.305 47.305 46.152 1.153 RESID 112 (G): H 8.799 8.799 8.067 0.732 RESID 113 (A): N 124.313 124.313 125.081 -0.768 RESID 113 (A): C 181.300 181.300 178.877 2.423 RESID 113 (A): CA 54.527 54.527 55.021 -0.494 RESID 113 (A): CB 17.483 17.483 18.761 -1.278 RESID 113 (A): H 8.212 8.212 7.945 0.267 RESID 114 (L): N 118.878 118.878 118.623 0.255 RESID 114 (L): C 180.286 180.286 178.256 2.030 RESID 114 (L): CA 56.982 56.982 57.552 -0.570 RESID 114 (L): CB 41.017 41.017 41.251 -0.234 RESID 114 (L): H 8.161 8.161 7.760 0.401 RESID 115 (C): N 119.002 119.002 118.821 0.181 RESID 115 (C): C 176.087 176.087 176.381 -0.294 RESID 115 (C): CA 63.944 63.944 63.671 0.273 RESID 115 (C): CB 25.635 25.635 27.144 -1.509 RESID 115 (C): H 8.070 8.070 7.818 0.252 RESID 116 (V): N 118.737 118.737 119.352 -0.615 RESID 116 (V): C 177.494 177.494 178.491 -0.997 RESID 116 (V): CA 66.762 66.762 66.349 0.413 RESID 116 (V): CB 30.763 30.763 30.949 -0.186 RESID 116 (V): H 7.995 7.995 7.624 0.371 RESID 117 (E): N 118.886 118.886 120.332 -1.446 RESID 117 (E): C 178.424 178.424 179.320 -0.896 RESID 117 (E): CA 58.760 58.760 59.480 -0.720 RESID 117 (E): CB 28.054 28.054 29.165 -1.111 RESID 117 (E): H 8.059 8.059 7.936 0.123 RESID 118 (S): N 113.417 113.417 116.109 -2.692 RESID 118 (S): C 175.607 175.607 176.678 -1.071 RESID 118 (S): CA 62.638 62.638 62.095 0.543 RESID 118 (S): CB 61.061 61.061 62.969 -1.908 RESID 118 (S): H 7.626 7.626 8.030 -0.404 RESID 119 (V): N 120.612 120.612 122.259 -1.647 RESID 119 (V): C 179.713 179.713 178.318 1.395 RESID 119 (V): CA 66.225 66.225 66.288 -0.063 RESID 119 (V): CB 30.079 30.079 31.058 -0.979 RESID 119 (V): H 7.297 7.297 8.013 -0.716 RESID 120 (D): N 122.546 122.546 120.160 2.386 RESID 120 (D): C 178.057 178.057 177.701 0.356 RESID 120 (D): CA 56.989 56.989 56.501 0.488 RESID 120 (D): CB 39.923 39.923 40.998 -1.075 RESID 120 (D): H 8.264 8.264 7.901 0.363 RESID 121 (K): N 115.636 115.636 117.771 -2.135 RESID 121 (K): C 175.159 175.159 175.805 -0.646 RESID 121 (K): CA 55.260 55.260 56.171 -0.911 RESID 121 (K): CB 30.775 30.775 32.663 -1.888 RESID 121 (K): H 7.558 7.558 7.371 0.187 RESID 122 (E): N 113.915 113.915 116.025 -2.110 RESID 122 (E): C 176.109 176.109 176.071 0.038 RESID 122 (E): CA 57.307 57.307 57.864 -0.557 RESID 122 (E): CB 25.332 25.332 28.573 -3.241 RESID 122 (E): H 7.826 7.826 7.748 0.078 RESID 124 (Q): N 119.233 119.233 121.198 -1.965 RESID 124 (Q): C 177.640 177.640 177.184 0.456 RESID 124 (Q): CA 59.472 59.472 58.975 0.497 RESID 124 (Q): CB 26.490 26.490 27.147 -0.657 RESID 124 (Q): H 8.626 8.626 8.397 0.229 RESID 125 (V): N 117.011 117.011 119.517 -2.506 RESID 125 (V): C 175.826 175.826 177.585 -1.759 RESID 125 (V): CA 63.136 63.136 64.787 -1.651 RESID 125 (V): CB 30.297 30.297 31.156 -0.859 RESID 125 (V): H 7.870 7.870 8.005 -0.135 RESID 126 (L): N 117.058 117.058 118.596 -1.538 RESID 126 (L): C 178.096 178.096 177.970 0.126 RESID 126 (L): CA 55.085 55.085 58.215 -3.130 RESID 126 (L): CB 40.273 40.273 40.904 -0.631 RESID 126 (L): H 7.747 7.747 8.398 -0.651 RESID 127 (V): N 119.457 119.457 120.747 -1.290 RESID 127 (V): C 177.150 177.150 178.175 -1.025 RESID 127 (V): CA 67.156 67.156 65.661 1.495 RESID 127 (V): CB 29.753 29.753 30.476 -0.723 RESID 127 (V): H 7.306 7.306 7.812 -0.506 RESID 128 (S): N 110.647 110.647 115.344 -4.697 RESID 128 (S): C 177.222 177.222 176.700 0.522 RESID 128 (S): CA 60.752 60.752 61.883 -1.131 RESID 128 (S): CB 61.605 61.605 62.556 -0.951 RESID 128 (S): H 8.237 8.237 8.006 0.231 RESID 129 (R): N 123.100 123.100 122.569 0.531 RESID 129 (R): C 175.802 175.802 178.510 -2.708 RESID 129 (R): CA 58.227 58.227 58.772 -0.545 RESID 129 (R): CB 28.199 28.199 30.041 -1.841 RESID 129 (R): H 6.564 6.564 7.815 -1.251 RESID 130 (I): N 118.182 118.182 117.882 0.300 RESID 130 (I): C 178.156 178.156 177.657 0.499 RESID 130 (I): CA 64.346 64.346 64.975 -0.629 RESID 130 (I): CB 36.682 36.682 37.545 -0.863 RESID 130 (I): H 7.955 7.955 8.310 -0.355 RESID 131 (A): N 119.029 119.029 122.317 -3.288 RESID 131 (A): C 179.593 179.593 179.138 0.455 RESID 131 (A): CA 54.598 54.598 54.901 -0.303 RESID 131 (A): CB 17.388 17.388 18.347 -0.959 RESID 131 (A): H 7.582 7.582 8.668 -1.086 RESID 132 (A): N 120.336 120.336 122.201 -1.865 RESID 132 (A): C 181.095 181.095 179.470 1.625 RESID 132 (A): CA 54.598 54.598 54.749 -0.151 RESID 132 (A): CB 16.701 16.701 18.474 -1.773 RESID 132 (A): H 7.224 7.224 7.768 -0.544 RESID 133 (W): N 121.194 121.194 120.617 0.577 RESID 133 (W): C 179.698 179.698 178.339 1.359 RESID 133 (W): CA 57.302 57.302 60.686 -3.384 RESID 133 (W): CB 27.655 27.655 29.889 -2.234 RESID 133 (W): H 8.925 8.925 8.491 0.434 RESID 134 (M): N 116.987 116.987 117.123 -0.136 RESID 134 (M): C 178.277 178.277 178.166 0.111 RESID 134 (M): CA 59.578 59.578 59.121 0.457 RESID 134 (M): CB 33.559 33.559 32.443 1.116 RESID 134 (M): H 8.863 8.863 8.337 0.526 RESID 135 (A): N 120.523 120.523 121.621 -1.098 RESID 135 (A): C 179.298 179.298 179.361 -0.063 RESID 135 (A): CA 55.433 55.433 55.254 0.179 RESID 135 (A): CB 16.637 16.637 18.104 -1.467 RESID 135 (A): H 8.152 8.152 8.362 -0.210 RESID 136 (T): N 116.715 116.715 117.710 -0.995 RESID 136 (T): C 175.106 175.106 176.489 -1.383 RESID 136 (T): CA 66.729 66.729 67.098 -0.369 RESID 136 (T): CB 68.441 68.441 68.987 -0.546 RESID 136 (T): H 8.532 8.532 8.103 0.429 RESID 137 (Y): N 123.204 123.204 121.585 1.619 RESID 137 (Y): C 179.592 179.592 177.615 1.977 RESID 137 (Y): CA 63.065 63.065 61.621 1.444 RESID 137 (Y): CB 37.988 37.988 38.387 -0.399 RESID 137 (Y): H 8.809 8.809 7.595 1.214 RESID 138 (L): N 119.247 119.247 120.979 -1.732 RESID 138 (L): C 178.385 178.385 178.057 0.328 RESID 138 (L): CA 58.938 58.938 58.203 0.735 RESID 138 (L): CB 41.708 41.708 42.052 -0.344 RESID 138 (L): H 8.742 8.742 8.376 0.366 RESID 139 (N): N 117.122 117.122 115.968 1.154 RESID 139 (N): C 176.417 176.417 176.809 -0.392 RESID 139 (N): CA 56.448 56.448 55.450 0.998 RESID 139 (N): CB 38.652 38.652 37.879 0.773 RESID 139 (N): H 8.307 8.307 8.121 0.185 RESID 140 (D): N 115.394 115.394 119.943 -4.549 RESID 140 (D): C 177.919 177.919 176.841 1.078 RESID 140 (D): CA 55.953 55.953 56.888 -0.935 RESID 140 (D): CB 39.386 39.386 40.834 -1.448 RESID 140 (D): H 8.439 8.439 7.711 0.728 RESID 141 (H): N 111.695 111.695 113.741 -2.046 RESID 141 (H): C 175.949 175.949 175.777 0.172 RESID 141 (H): CA 56.057 56.057 56.739 -0.682 RESID 141 (H): CB 29.908 29.908 32.379 -2.471 RESID 141 (H): H 8.043 8.043 7.484 0.559 RESID 142 (L): N 117.054 117.054 121.928 -4.874 RESID 142 (L): C 176.530 176.530 177.523 -0.993 RESID 142 (L): CA 55.309 55.309 57.431 -2.122 RESID 142 (L): CB 42.338 42.338 41.942 0.396 RESID 142 (L): H 7.198 7.198 8.174 -0.976 RESID 143 (E): N 121.335 121.335 120.040 1.295 RESID 143 (E): C 173.964 173.964 175.596 -1.632 RESID 143 (E): CA 60.254 60.254 60.282 -0.028 RESID 143 (E): CB 26.257 26.257 28.241 -1.984 RESID 143 (E): H 8.565 8.565 7.727 0.838 RESID 145 (W): N 117.973 117.973 120.358 -2.385 RESID 145 (W): C 179.526 179.526 177.481 2.045 RESID 145 (W): CA 61.606 61.606 60.513 1.093 RESID 145 (W): CB 27.888 27.888 29.445 -1.557 RESID 145 (W): H 7.078 7.078 8.472 -1.394 RESID 146 (I): N 122.101 122.101 111.489 10.612 RESID 146 (I): C 179.110 179.110 177.326 1.784 RESID 146 (I): CA 65.334 65.334 61.137 4.197 RESID 146 (I): CB 36.822 36.822 37.729 -0.907 RESID 146 (I): H 8.389 8.389 7.568 0.821 RESID 147 (Q): N 116.344 116.344 121.541 -5.197 RESID 147 (Q): C 179.526 179.526 177.674 1.852 RESID 147 (Q): CA 58.013 58.013 58.780 -0.767 RESID 147 (Q): CB 26.723 26.723 28.309 -1.586 RESID 147 (Q): H 8.376 8.376 8.069 0.307 RESID 148 (E): N 118.913 118.913 120.397 -1.484 RESID 148 (E): C 176.880 176.880 178.224 -1.344 RESID 148 (E): CA 57.373 57.373 60.111 -2.737 RESID 148 (E): CB 28.432 28.432 29.246 -0.814 RESID 148 (E): H 7.504 7.504 7.985 -0.481 RESID 149 (N): N 116.616 116.616 113.690 2.926 RESID 149 (N): C 173.964 173.964 176.619 -2.655 RESID 149 (N): CA 53.246 53.246 53.647 -0.401 RESID 149 (N): CB 37.133 37.133 39.792 -2.659 RESID 149 (N): H 7.070 7.070 8.066 -0.996 RESID 150 (G): N 104.750 104.750 106.328 -1.578 RESID 150 (G): C 176.022 176.022 174.144 1.878 RESID 150 (G): CA 45.242 45.242 45.378 -0.136 RESID 150 (G): H 7.313 7.313 7.896 -0.583 RESID 151 (G): N 108.385 108.385 107.103 1.282 RESID 151 (G): C 173.449 173.449 175.561 -2.112 RESID 151 (G): CA 44.032 44.032 45.205 -1.173 RESID 151 (G): H 8.452 8.452 7.321 1.131 RESID 152 (W): N 118.092 118.092 122.538 -4.446 RESID 152 (W): C 178.571 178.571 178.087 0.484 RESID 152 (W): CA 60.077 60.077 60.293 -0.216 RESID 152 (W): CB 28.588 28.588 29.443 -0.855 RESID 152 (W): H 8.644 8.644 9.146 -0.502 RESID 153 (D): N 117.758 117.758 118.012 -0.254 RESID 153 (D): C 179.796 179.796 178.539 1.257 RESID 153 (D): CA 57.302 57.302 57.465 -0.163 RESID 153 (D): CB 39.231 39.231 41.144 -1.913 RESID 153 (D): H 8.827 8.827 8.322 0.505 RESID 154 (T): N 116.817 116.817 117.752 -0.935 RESID 154 (T): C 175.352 175.352 176.764 -1.412 RESID 154 (T): CA 65.910 65.910 66.751 -0.841 RESID 154 (T): CB 67.712 67.712 68.720 -1.008 RESID 154 (T): H 7.494 7.494 7.539 -0.045 RESID 155 (F): N 122.196 122.196 121.280 0.916 RESID 155 (F): C 176.831 176.831 177.705 -0.874 RESID 155 (F): CA 61.286 61.286 60.967 0.320 RESID 155 (F): CB 36.667 36.667 38.398 -1.731 RESID 155 (F): H 6.477 6.477 8.672 -2.195 RESID 156 (V): N 117.387 117.387 117.812 -0.425 RESID 156 (V): C 178.497 178.497 177.697 0.800 RESID 156 (V): CA 66.231 66.231 65.605 0.626 RESID 156 (V): CB 30.685 30.685 31.175 -0.490 RESID 156 (V): H 7.788 7.788 8.098 -0.310 RESID 157 (E): N 119.876 119.876 119.530 0.346 RESID 157 (E): C 178.399 178.399 177.768 0.631 RESID 157 (E): CA 58.760 58.760 58.638 0.122 RESID 157 (E): CB 28.277 28.277 30.160 -1.883 RESID 157 (E): H 7.409 7.409 7.996 -0.587 RESID 158 (L): N 117.194 117.194 118.377 -1.183 RESID 158 (L): C 178.595 178.595 176.805 1.790 RESID 158 (L): CA 56.377 56.377 54.811 1.566 RESID 158 (L): CB 42.571 42.571 41.898 0.673 RESID 158 (L): H 7.584 7.584 7.948 -0.364 RESID 159 (Y): N 115.549 115.549 115.943 -0.394 RESID 159 (Y): C 177.032 177.032 176.238 0.794 RESID 159 (Y): CA 59.116 59.116 58.823 0.293 RESID 159 (Y): CB 37.599 37.599 34.880 2.719 RESID 159 (Y): H 8.099 8.099 7.529 0.570 RESID 160 (G): N 108.334 108.334 104.243 4.091 RESID 160 (G): C 173.973 173.973 173.741 0.232 RESID 160 (G): CA 45.064 45.064 44.757 0.307 RESID 160 (G): H 8.020 8.020 8.561 -0.541 RESID 161 (N): N 118.189 118.189 116.872 1.317 RESID 161 (N): C 175.513 175.513 173.548 1.965 RESID 161 (N): CA 53.104 53.104 54.467 -1.363 RESID 161 (N): CB 38.203 38.203 38.733 -0.530 RESID 161 (N): H 8.327 8.327 8.149 0.178 RESID 162 (N): N 119.022 119.022 117.068 1.954 RESID 162 (N): C 175.690 175.690 174.511 1.179 RESID 162 (N): CA 53.424 53.424 54.543 -1.119 RESID 162 (N): CB 38.203 38.203 39.518 -1.315 RESID 162 (N): H 8.363 8.363 8.822 -0.459 RESID 163 (A): N 123.275 123.275 121.506 1.769 RESID 163 (A): C 178.598 178.598 177.616 0.982 RESID 163 (A): CA 53.238 53.238 52.671 0.567 RESID 163 (A): CB 17.611 17.611 20.002 -2.390 RESID 163 (A): H 8.103 8.103 8.100 0.003 RESID 164 (A): N 121.521 121.521 121.191 0.330 RESID 164 (A): C 178.642 178.642 179.836 -1.194 RESID 164 (A): CA 52.584 52.584 54.536 -1.952 RESID 164 (A): CB 17.819 17.819 18.650 -0.831 RESID 164 (A): H 8.053 8.053 8.080 -0.027 RESID 165 (A): N 122.101 122.101 120.032 2.069 RESID 165 (A): C 179.124 179.124 178.543 0.581 RESID 165 (A): CA 53.139 53.139 54.736 -1.597 RESID 165 (A): CB 17.978 17.978 18.876 -0.898 RESID 165 (A): H 7.949 7.949 7.886 0.063 RESID 166 (E): N 118.381 118.381 115.584 2.797 RESID 166 (E): C 177.664 177.664 176.554 1.110 RESID 166 (E): CA 57.088 57.088 55.802 1.286 RESID 166 (E): CB 28.354 28.354 28.477 -0.123 RESID 166 (E): H 8.202 8.202 8.670 -0.468 RESID 167 (S): N 115.193 115.193 116.618 -1.425 RESID 167 (S): C 175.312 175.312 174.984 0.328 RESID 167 (S): CA 58.831 58.831 61.635 -2.804 RESID 167 (S): CB 62.537 62.537 63.790 -1.253 RESID 167 (S): H 8.029 8.029 7.494 0.535 RESID 168 (R): N 121.696 121.696 119.259 2.437 RESID 168 (R): C 176.880 176.880 174.569 2.311 RESID 168 (R): CA 56.163 56.163 56.246 -0.083 RESID 168 (R): CB 29.209 29.209 29.867 -0.658 RESID 168 (R): H 7.967 7.967 8.345 -0.378 RESID 169 (K): N 120.917 120.917 122.257 -1.340 RESID 169 (K): C 177.640 177.640 175.087 2.553 RESID 169 (K): CA 56.697 56.697 55.593 1.104 RESID 169 (K): CB 31.462 31.462 35.337 -3.875 RESID 169 (K): H 8.011 8.011 7.913 0.098 RESID 170 (G): N 109.155 109.155 107.999 1.156 RESID 170 (G): C 174.479 174.479 173.672 0.807 RESID 170 (G): CA 45.064 45.064 45.509 -0.445 RESID 170 (G): H 8.329 8.329 8.669 -0.340 RESID 171 (Q): N 119.292 119.292 124.024 -4.732 RESID 171 (Q): C 176.463 176.463 174.961 1.502 RESID 171 (Q): CA 55.666 55.666 55.562 0.103 RESID 171 (Q): CB 28.199 28.199 30.893 -2.694 RESID 171 (Q): H 8.035 8.035 8.495 -0.460 RESID 172 (E): N 121.703 121.703 120.517 1.186 RESID 172 (E): C 176.414 176.414 175.345 1.069 RESID 172 (E): CA 56.341 56.341 57.038 -0.697 RESID 172 (E): CB 28.821 28.821 29.201 -0.380 RESID 172 (E): H 8.405 8.405 8.459 -0.054 RESID 173 (R): N 121.852 121.852 124.244 -2.392 RESID 173 (R): C 176.365 176.365 175.161 1.204 RESID 173 (R): CA 56.199 56.199 55.405 0.794 RESID 173 (R): CB 29.131 29.131 31.070 -1.939 RESID 173 (R): H 8.335 8.335 8.444 -0.109 RESID 174 (L): N 122.640 122.640 123.597 -0.957 RESID 174 (L): C 176.523 176.523 176.191 0.332 RESID 174 (L): CA 54.768 54.768 54.490 0.278 RESID 174 (L): CB 40.784 40.784 43.808 -3.024 RESID 174 (L): H 8.082 8.082 8.483 -0.401 RESID 175 (E): N 125.909 125.909 121.390 4.519 RESID 175 (E): C 181.029 181.029 175.259 5.770 RESID 175 (E): CA 57.398 57.398 55.502 1.896 RESID 175 (E): CB 30.050 30.050 31.275 -1.225 RESID 175 (E): H 7.785 7.785 8.321 -0.536 N HA C CA CB H RESID 5 (M): 1.726 ----- -1.079 -2.771 -0.706 -0.028 RESID 6 (S): -1.256 ----- -0.782 -2.751 -0.279 0.049 RESID 7 (Q): 1.530 ----- -1.216 -2.737 -0.916 0.355 RESID 8 (S): 1.710 ----- -0.019 -1.603 -0.625 -0.013 RESID 9 (N): 0.780 ----- -0.260 -1.294 -1.759 0.475 RESID 10 (R): -0.085 ----- -0.895 0.008 -1.066 -0.522 RESID 11 (E): -3.307 ----- 0.856 -0.222 -1.418 -0.142 RESID 12 (L): -2.174 ----- 0.196 -0.667 -1.167 -0.412 RESID 13 (V): -1.459 ----- -0.807 -0.527 -0.704 -0.048 RESID 14 (V): -3.772 ----- 0.719 -0.027 -0.977 0.386 RESID 15 (D): -1.202 ----- -0.924 0.817 2.125 -0.629 RESID 16 (F): -1.057 ----- 0.655 0.607 -0.481 0.318 RESID 17 (L): -3.208 ----- 0.580 -0.400 -1.472 0.112 RESID 18 (S): -0.789 ----- 0.854 0.853 -0.314 -0.013 RESID 19 (Y): 2.203 ----- 0.118 -0.965 -1.140 -0.332 RESID 20 (K): -0.167 ----- 1.516 -2.415 -4.245 0.013 RESID 21 (L): -2.158 ----- 2.105 0.383 -2.453 0.732 RESID 22 (S): 6.434 ----- 3.382 0.732 ----- 0.828 RESID 23 (Q): 0.705 ----- 0.255 -0.244 -1.161 0.095 RESID 24 (K): -1.123 ----- 0.441 -2.530 -2.339 -0.431 RESID 25 (G): -1.439 ----- -0.167 -0.611 ----- -0.160 RESID 26 (Y): -1.080 ----- -1.363 -3.610 0.786 -0.139 RESID 27 (S): -1.012 ----- -1.800 -2.810 0.413 -0.351 RESID 28 (W): 0.100 ----- -0.227 0.778 1.372 0.404 RESID 29 (S): -0.890 ----- 0.372 0.463 -1.226 0.040 RESID 30 (Q): 0.130 ----- 0.888 1.938 -1.197 -0.717 RESID 31 (F): -6.425 ----- -0.588 -2.164 -0.087 -0.533 RESID 32 (S): -2.184 ----- -0.472 -1.186 -0.967 -0.443 RESID 33 (D): 2.552 ----- -0.028 0.000 -0.491 -0.069 RESID 34 (V): 0.666 ----- 0.925 -1.482 -0.704 0.129 RESID 35 (E): 5.721 ----- 1.814 0.442 -3.680 0.568 RESID 36 (E): 3.969 ----- 0.715 -0.284 -1.463 -0.138 RESID 37 (N): 1.262 ----- 1.073 -1.087 -1.443 0.360 RESID 38 (R): 2.228 ----- 2.256 -0.646 -2.320 0.146 RESID 39 (T): 5.041 ----- -0.307 0.100 -0.138 -0.215 RESID 40 (E): -0.516 ----- -0.563 -1.910 -0.794 -0.605 RESID 41 (A): 5.288 ----- -0.830 -2.038 0.182 0.478 RESID 43 (E): 2.547 ----- 1.178 -0.005 0.413 0.163 RESID 44 (G): 1.417 ----- 0.469 -0.223 ----- -0.030 RESID 45 (T): 0.791 ----- 1.086 0.975 -1.109 0.514 RESID 46 (E): -2.438 ----- 0.642 -1.660 -1.223 -0.082 RESID 47 (S): 4.185 ----- 1.212 -0.486 0.053 0.191 RESID 48 (E): 2.209 ----- 0.166 0.157 -1.271 -0.378 RESID 49 (A): -2.192 ----- 1.587 -0.720 -0.689 -0.109 RESID 50 (V): -0.479 ----- -0.662 -0.864 -1.063 -0.523 RESID 51 (K): -2.923 ----- 0.560 -0.765 -1.058 -0.511 RESID 52 (Q): -2.804 ----- -0.344 -0.316 -2.271 0.078 RESID 53 (A): -2.455 ----- 0.657 -0.138 -0.993 -0.323 RESID 54 (L): -0.038 ----- 1.221 0.594 -0.460 0.055 RESID 55 (R): -0.930 ----- 0.309 0.566 -1.612 0.200 RESID 56 (E): -2.924 ----- 1.321 -0.730 -1.274 -0.376 RESID 57 (A): 0.840 ----- 1.842 -0.307 -0.399 0.453 RESID 58 (G): 1.824 ----- -0.799 -0.343 ----- 1.014 RESID 59 (D): -0.245 ----- 0.123 -0.154 -1.807 -0.411 RESID 60 (E): 0.209 ----- 0.125 -0.228 -1.716 -0.274 RESID 61 (F): 1.318 ----- -0.954 0.364 -1.188 0.427 RESID 62 (E): -3.597 ----- -0.068 -0.394 -0.237 -0.373 RESID 63 (L): -2.286 ----- 0.503 -0.393 -1.485 -0.350 RESID 64 (R): 0.355 ----- 0.959 -0.673 -2.033 -0.245 RESID 65 (Y): 2.046 ----- -0.230 -2.754 -3.989 0.039 RESID 66 (R): 3.063 ----- 0.946 0.299 -0.782 -0.914 RESID 67 (R): -0.496 ----- -0.214 -2.451 -2.210 -0.404 RESID 68 (A): 2.036 ----- 0.814 -0.601 -0.823 -0.548 RESID 69 (F): -0.798 ----- -0.036 -3.632 -0.868 0.223 RESID 70 (S): 1.516 ----- 1.064 -0.290 -1.065 0.247 RESID 71 (D): -1.599 ----- -0.182 -0.893 -1.434 0.341 RESID 72 (L): 1.075 ----- 0.009 -0.767 -1.022 -0.677 RESID 73 (T): -4.203 ----- 1.417 -0.446 -1.221 0.609 RESID 74 (S): 0.469 ----- -0.334 -0.679 -0.624 -0.696 RESID 75 (Q): -1.721 ----- -0.347 0.148 -1.311 -0.081 RESID 76 (L): 0.257 ----- -1.282 -0.841 1.663 -0.219 RESID 77 (H): -0.380 ----- 0.438 -3.125 -0.592 -0.513 RESID 78 (I): -2.605 ----- 0.147 0.395 -3.709 0.495 RESID 79 (T): -4.528 ----- 0.748 3.379 -1.053 0.063 RESID 84 (Y): 0.078 ----- -0.961 -1.074 -1.626 0.107 RESID 85 (Q): -3.518 ----- 0.409 -0.398 -1.697 -0.188 RESID 86 (S): -2.454 ----- 1.835 0.656 -0.198 -0.716 RESID 88 (E): -1.152 ----- -1.032 -0.971 0.055 0.756 RESID 89 (Q): -5.050 ----- 0.521 -0.626 -1.012 -0.182 RESID 90 (V): -0.968 ----- 1.026 -0.034 -0.718 -0.253 RESID 91 (V): -1.014 ----- -0.122 -0.305 -0.259 0.482 RESID 92 (N): -1.204 ----- 1.104 -0.913 -2.006 -0.079 RESID 93 (E): -0.554 ----- 0.581 0.012 -2.042 -0.691 RESID 94 (L): -0.291 ----- 1.262 0.450 -2.208 -0.097 RESID 95 (F): -3.881 ----- 0.103 -0.926 -0.783 -1.003 RESID 96 (R): 3.900 ----- 0.775 1.229 -2.383 -0.500 RESID 97 (D): 2.321 ----- 1.261 -0.162 -2.591 0.924 RESID 98 (G): 1.377 ----- 0.156 -2.170 ----- 0.173 RESID 99 (V): -2.248 ----- -0.165 -0.061 -1.691 -0.313 RESID 100 (N): -1.437 ----- -1.154 -2.861 0.600 -1.575 RESID 101 (W): -2.265 ----- 1.217 -0.166 0.757 0.740 RESID 102 (G): 2.112 ----- 2.335 2.531 ----- 0.511 RESID 103 (R): -1.400 ----- -0.369 -0.860 0.371 -0.316 RESID 104 (I): 2.311 ----- 0.209 3.570 -1.186 -0.268 RESID 105 (V): 0.157 ----- 0.214 1.627 0.285 0.675 RESID 106 (A): -0.430 ----- -0.769 0.533 -0.558 -0.659 RESID 107 (F): -2.867 ----- 0.002 -0.210 -1.866 0.327 RESID 108 (F): 2.635 ----- 0.940 1.496 -2.260 -0.232 RESID 109 (S): -2.094 ----- 1.667 1.763 ----- 1.435 RESID 110 (F): 0.569 ----- -0.446 0.097 -1.505 0.920 RESID 111 (G): -0.418 ----- 0.807 0.953 ----- -0.351 RESID 112 (G): -1.799 ----- -0.706 1.153 ----- 0.732 RESID 113 (A): -0.768 ----- 2.423 -0.494 -1.278 0.267 RESID 114 (L): 0.255 ----- 2.030 -0.570 -0.234 0.401 RESID 115 (C): 0.181 ----- -0.294 0.273 -1.509 0.252 RESID 116 (V): -0.615 ----- -0.997 0.413 -0.186 0.371 RESID 117 (E): -1.446 ----- -0.896 -0.720 -1.111 0.123 RESID 118 (S): -2.692 ----- -1.071 0.543 -1.908 -0.404 RESID 119 (V): -1.647 ----- 1.395 -0.063 -0.979 -0.716 RESID 120 (D): 2.386 ----- 0.356 0.488 -1.075 0.363 RESID 121 (K): -2.135 ----- -0.646 -0.911 -1.888 0.187 RESID 122 (E): -2.110 ----- 0.038 -0.557 -3.241 0.078 RESID 124 (Q): -1.965 ----- 0.456 0.497 -0.657 0.229 RESID 125 (V): -2.506 ----- -1.759 -1.651 -0.859 -0.135 RESID 126 (L): -1.538 ----- 0.126 -3.130 -0.631 -0.651 RESID 127 (V): -1.290 ----- -1.025 1.495 -0.723 -0.506 RESID 128 (S): -4.697 ----- 0.522 -1.131 -0.951 0.231 RESID 129 (R): 0.531 ----- -2.708 -0.545 -1.841 -1.251 RESID 130 (I): 0.300 ----- 0.499 -0.629 -0.863 -0.355 RESID 131 (A): -3.288 ----- 0.455 -0.303 -0.959 -1.086 RESID 132 (A): -1.865 ----- 1.625 -0.151 -1.773 -0.544 RESID 133 (W): 0.577 ----- 1.359 -3.384 -2.234 0.434 RESID 134 (M): -0.136 ----- 0.111 0.457 1.116 0.526 RESID 135 (A): -1.098 ----- -0.063 0.179 -1.467 -0.210 RESID 136 (T): -0.995 ----- -1.383 -0.369 -0.546 0.429 RESID 137 (Y): 1.619 ----- 1.977 1.444 -0.399 1.214 RESID 138 (L): -1.732 ----- 0.328 0.735 -0.344 0.366 RESID 139 (N): 1.154 ----- -0.392 0.998 0.773 0.185 RESID 140 (D): -4.549 ----- 1.078 -0.935 -1.448 0.728 RESID 141 (H): -2.046 ----- 0.172 -0.682 -2.471 0.559 RESID 142 (L): -4.874 ----- -0.993 -2.122 0.396 -0.976 RESID 143 (E): 1.295 ----- -1.632 -0.028 -1.984 0.838 RESID 145 (W): -2.385 ----- 2.045 1.093 -1.557 -1.394 RESID 146 (I): 10.612 ----- 1.784 4.197 -0.907 0.821 RESID 147 (Q): -5.197 ----- 1.852 -0.767 -1.586 0.307 RESID 148 (E): -1.484 ----- -1.344 -2.737 -0.814 -0.481 RESID 149 (N): 2.926 ----- -2.655 -0.401 -2.659 -0.996 RESID 150 (G): -1.578 ----- 1.878 -0.136 ----- -0.583 RESID 151 (G): 1.282 ----- -2.112 -1.173 ----- 1.131 RESID 152 (W): -4.446 ----- 0.484 -0.216 -0.855 -0.502 RESID 153 (D): -0.254 ----- 1.257 -0.163 -1.913 0.505 RESID 154 (T): -0.935 ----- -1.412 -0.841 -1.008 -0.045 RESID 155 (F): 0.916 ----- -0.874 0.320 -1.731 -2.195 RESID 156 (V): -0.425 ----- 0.800 0.626 -0.490 -0.310 RESID 157 (E): 0.346 ----- 0.631 0.122 -1.883 -0.587 RESID 158 (L): -1.183 ----- 1.790 1.566 0.673 -0.364 RESID 159 (Y): -0.394 ----- 0.794 0.293 2.719 0.570 RESID 160 (G): 4.091 ----- 0.232 0.307 ----- -0.541 RESID 161 (N): 1.317 ----- 1.965 -1.363 -0.530 0.178 RESID 162 (N): 1.954 ----- 1.179 -1.119 -1.315 -0.459 RESID 163 (A): 1.769 ----- 0.982 0.567 -2.390 0.003 RESID 164 (A): 0.330 ----- -1.194 -1.952 -0.831 -0.027 RESID 165 (A): 2.069 ----- 0.581 -1.597 -0.898 0.063 RESID 166 (E): 2.797 ----- 1.110 1.286 -0.123 -0.468 RESID 167 (S): -1.425 ----- 0.328 -2.804 -1.253 0.535 RESID 168 (R): 2.437 ----- 2.311 -0.083 -0.658 -0.378 RESID 169 (K): -1.340 ----- 2.553 1.104 -3.875 0.098 RESID 170 (G): 1.156 ----- 0.807 -0.445 ----- -0.340 RESID 171 (Q): -4.732 ----- 1.502 0.103 -2.694 -0.460 RESID 172 (E): 1.186 ----- 1.069 -0.697 -0.380 -0.054 RESID 173 (R): -2.392 ----- 1.204 0.794 -1.939 -0.109 RESID 174 (L): -0.957 ----- 0.332 0.278 -3.024 -0.401 RESID 175 (E): 4.519 ----- 5.770 1.896 -1.225 -0.536 DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 164 Average Difference: 0.301 +/- 2.467 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: 1.206 ppm Count: 164 Average Difference: -0.355 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 164 Average Difference: 0.346 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 151 Average Difference: 1.086 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 164 Average Difference: 0.052 +/- 0.544 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 125.252 -0.466 RESID 4 (A): C 178.272 178.272 178.388 -0.116 RESID 4 (A): CA 52.566 52.566 52.848 -0.282 RESID 4 (A): CB 18.234 18.234 19.379 -1.145 RESID 4 (A): H 8.414 8.414 8.237 0.177 RESID 5 (M): N 119.681 119.681 119.063 0.618 RESID 5 (M): C 176.929 176.929 176.372 0.557 RESID 5 (M): CA 55.594 55.594 54.417 1.177 RESID 5 (M): CB 31.540 31.540 32.737 -1.197 RESID 5 (M): H 8.336 8.336 8.308 0.028 RESID 6 (S): N 116.162 116.162 115.883 0.279 RESID 6 (S): C 175.924 175.924 176.397 -0.473 RESID 6 (S): CA 59.009 59.009 60.673 -1.664 RESID 6 (S): CB 62.537 62.537 63.237 -0.700 RESID 6 (S): H 8.272 8.272 8.186 0.086 RESID 7 (Q): N 122.263 122.263 120.193 2.070 RESID 7 (Q): C 177.027 177.027 177.997 -0.970 RESID 7 (Q): CA 56.270 56.270 58.177 -1.907 RESID 7 (Q): CB 27.739 27.739 27.722 0.017 RESID 7 (Q): H 8.314 8.314 8.573 -0.259 RESID 8 (S): N 116.625 116.625 115.673 0.952 RESID 8 (S): C 176.457 176.457 175.849 0.608 RESID 8 (S): CA 59.650 59.650 61.292 -1.642 RESID 8 (S): CB 62.226 62.226 62.777 -0.551 RESID 8 (S): H 8.333 8.333 7.752 0.581 RESID 9 (N): N 121.307 121.307 119.379 1.928 RESID 9 (N): C 177.419 177.419 177.338 0.081 RESID 9 (N): CA 55.487 55.487 55.920 -0.433 RESID 9 (N): CB 37.133 37.133 38.128 -0.995 RESID 9 (N): H 8.611 8.611 8.363 0.248 RESID 10 (R): N 119.830 119.830 121.195 -1.365 RESID 10 (R): C 177.615 177.615 178.295 -0.680 RESID 10 (R): CA 59.258 59.258 59.600 -0.342 RESID 10 (R): CB 28.199 28.199 30.129 -1.930 RESID 10 (R): H 7.996 7.996 7.854 0.142 RESID 11 (E): N 117.270 117.270 119.884 -2.614 RESID 11 (E): C 179.649 179.649 178.210 1.439 RESID 11 (E): CA 59.009 59.009 58.973 0.036 RESID 11 (E): CB 28.121 28.121 29.738 -1.617 RESID 11 (E): H 7.885 7.885 7.838 0.047 RESID 12 (L): N 119.900 119.900 121.506 -1.606 RESID 12 (L): C 178.473 178.473 178.048 0.425 RESID 12 (L): CA 57.693 57.693 57.608 0.085 RESID 12 (L): CB 40.629 40.629 41.736 -1.107 RESID 12 (L): H 7.691 7.691 7.946 -0.255 RESID 13 (V): N 117.320 117.320 118.546 -1.226 RESID 13 (V): C 177.272 177.272 177.840 -0.568 RESID 13 (V): CA 67.156 67.156 66.503 0.653 RESID 13 (V): CB 31.229 31.229 31.959 -0.730 RESID 13 (V): H 7.629 7.629 7.696 -0.067 RESID 14 (V): N 116.659 116.659 116.261 0.398 RESID 14 (V): C 178.718 178.718 177.810 0.908 RESID 14 (V): CA 66.516 66.516 65.446 1.070 RESID 14 (V): CB 30.374 30.374 30.639 -0.265 RESID 14 (V): H 8.210 8.210 7.393 0.817 RESID 15 (D): N 120.374 120.374 122.309 -1.935 RESID 15 (D): C 177.557 177.557 177.809 -0.252 RESID 15 (D): CA 58.476 58.476 57.456 1.020 RESID 15 (D): CB 42.553 42.553 40.450 2.103 RESID 15 (D): H 7.967 7.967 8.289 -0.322 RESID 16 (F): N 119.864 119.864 118.164 1.700 RESID 16 (F): C 178.252 178.252 178.467 -0.215 RESID 16 (F): CA 62.780 62.780 60.022 2.758 RESID 16 (F): CB 39.060 39.060 38.588 0.472 RESID 16 (F): H 8.228 8.228 7.920 0.308 RESID 17 (L): N 116.312 116.312 120.953 -4.641 RESID 17 (L): C 179.649 179.649 178.760 0.889 RESID 17 (L): CA 57.764 57.764 58.016 -0.252 RESID 17 (L): CB 40.085 40.085 41.815 -1.730 RESID 17 (L): H 8.766 8.766 8.292 0.474 RESID 18 (S): N 113.715 113.715 114.717 -1.002 RESID 18 (S): C 177.362 177.362 176.840 0.522 RESID 18 (S): CA 61.948 61.948 61.421 0.527 RESID 18 (S): CB 63.003 63.003 63.490 -0.487 RESID 18 (S): H 8.384 8.384 8.268 0.116 RESID 19 (Y): N 124.570 124.570 121.584 2.986 RESID 19 (Y): C 178.415 178.415 177.612 0.803 RESID 19 (Y): CA 59.764 59.764 61.196 -1.432 RESID 19 (Y): CB 37.016 37.016 38.562 -1.546 RESID 19 (Y): H 8.155 8.155 9.030 -0.875 RESID 20 (K): N 119.739 119.739 120.882 -1.143 RESID 20 (K): C 180.456 180.456 179.032 1.424 RESID 20 (K): CA 56.488 56.488 59.340 -2.852 RESID 20 (K): CB 28.159 28.159 31.651 -3.492 RESID 20 (K): H 8.224 8.224 8.601 -0.377 RESID 21 (L): N 118.092 118.092 121.405 -3.313 RESID 21 (L): C 179.989 179.989 178.529 1.460 RESID 21 (L): CA 58.126 58.126 58.016 0.110 RESID 21 (L): CB 39.608 39.608 41.657 -2.049 RESID 21 (L): H 8.586 8.586 7.664 0.922 RESID 22 (S): N 117.304 117.304 114.605 2.699 RESID 22 (S): C 180.152 180.152 177.175 2.977 RESID 22 (S): CA 61.287 61.287 61.995 -0.708 RESID 22 (S): H 8.266 8.266 7.763 0.503 RESID 23 (Q): N 122.497 122.497 120.817 1.680 RESID 23 (Q): C 177.297 177.297 177.485 -0.188 RESID 23 (Q): CA 57.942 57.942 58.388 -0.446 RESID 23 (Q): CB 27.811 27.811 28.487 -0.676 RESID 23 (Q): H 7.571 7.571 8.347 -0.776 RESID 24 (K): N 116.038 116.038 119.101 -3.063 RESID 24 (K): C 175.704 175.704 177.028 -1.324 RESID 24 (K): CA 53.495 53.495 56.809 -3.314 RESID 24 (K): CB 31.229 31.229 33.390 -2.161 RESID 24 (K): H 7.134 7.134 7.746 -0.612 RESID 25 (G): N 105.283 105.283 105.604 -0.321 RESID 25 (G): C 174.013 174.013 173.370 0.643 RESID 25 (G): CA 44.779 44.779 44.548 0.231 RESID 25 (G): H 7.483 7.483 7.911 -0.428 RESID 26 (Y): N 119.547 119.547 119.848 -0.301 RESID 26 (Y): C 175.122 175.122 173.780 1.342 RESID 26 (Y): CA 55.132 55.132 57.014 -1.882 RESID 26 (Y): CB 40.080 40.080 40.743 -0.663 RESID 26 (Y): H 7.788 7.788 7.705 0.083 RESID 27 (S): N 115.088 115.088 116.093 -1.005 RESID 27 (S): C 174.452 174.452 175.719 -1.267 RESID 27 (S): CA 56.306 56.306 55.823 0.483 RESID 27 (S): CB 63.921 63.921 65.654 -1.733 RESID 27 (S): H 8.473 8.473 8.013 0.460 RESID 28 (W): N 127.014 127.014 123.308 3.706 RESID 28 (W): C 177.002 177.002 176.967 0.035 RESID 28 (W): CA 59.472 59.472 59.380 0.092 RESID 28 (W): CB 29.830 29.830 28.700 1.130 RESID 28 (W): H 8.897 8.897 8.839 0.058 RESID 29 (S): N 112.044 112.044 115.480 -3.436 RESID 29 (S): C 175.106 175.106 176.105 -0.999 RESID 29 (S): CA 59.472 59.472 59.835 -0.363 RESID 29 (S): CB 62.226 62.226 62.647 -0.421 RESID 29 (S): H 8.129 8.129 6.967 1.162 RESID 30 (Q): N 119.160 119.160 121.402 -2.242 RESID 30 (Q): C 176.218 176.218 178.673 -2.455 RESID 30 (Q): CA 56.412 56.412 58.297 -1.885 RESID 30 (Q): CB 27.578 27.578 28.846 -1.268 RESID 30 (Q): H 7.370 7.370 7.874 -0.504 RESID 31 (F): N 116.277 116.277 119.097 -2.820 RESID 31 (F): C 175.217 175.217 175.949 -0.732 RESID 31 (F): CA 56.234 56.234 60.507 -4.273 RESID 31 (F): CB 39.066 39.066 39.919 -0.853 RESID 31 (F): H 7.248 7.248 8.238 -0.990 RESID 32 (S): N 113.683 113.683 115.218 -1.535 RESID 32 (S): C 173.793 173.793 173.966 -0.173 RESID 32 (S): CA 57.124 57.124 57.264 -0.140 RESID 32 (S): CB 63.081 63.081 63.916 -0.835 RESID 32 (S): H 7.242 7.242 7.784 -0.542 RESID 33 (D): N 122.195 122.195 126.401 -4.206 RESID 33 (D): C 176.394 176.394 177.041 -0.647 RESID 33 (D): CA 53.748 53.748 56.425 -2.677 RESID 33 (D): CB 40.398 40.398 41.062 -0.664 RESID 33 (D): H 8.257 8.257 9.015 -0.758 RESID 34 (V): N 118.913 118.913 118.013 0.900 RESID 34 (V): C 176.328 176.328 176.483 -0.155 RESID 34 (V): CA 61.891 61.891 61.443 0.448 RESID 34 (V): CB 32.015 32.015 31.506 0.509 RESID 34 (V): H 7.852 7.852 7.831 0.021 RESID 35 (E): N 124.205 124.205 120.911 3.294 RESID 35 (E): C 176.586 176.586 177.132 -0.546 RESID 35 (E): CA 56.057 56.057 58.699 -2.642 RESID 35 (E): CB 28.898 28.898 30.257 -1.359 RESID 35 (E): H 8.401 8.401 8.015 0.386 RESID 36 (E): N 121.670 121.670 115.296 6.374 RESID 36 (E): C 176.218 176.218 175.603 0.615 RESID 36 (E): CA 55.988 55.988 56.711 -0.723 RESID 36 (E): CB 29.442 29.442 30.358 -0.916 RESID 36 (E): H 8.239 8.239 8.928 -0.689 RESID 37 (N): N 119.252 119.252 116.888 2.364 RESID 37 (N): C 175.003 175.003 173.960 1.043 RESID 37 (N): CA 52.655 52.655 53.091 -0.436 RESID 37 (N): CB 38.212 38.212 39.437 -1.225 RESID 37 (N): H 8.412 8.412 8.234 0.178 RESID 38 (R): N 121.622 121.622 120.686 0.936 RESID 38 (R): C 176.610 176.610 175.814 0.796 RESID 38 (R): CA 55.364 55.364 55.461 -0.097 RESID 38 (R): CB 29.419 29.419 31.374 -1.955 RESID 38 (R): H 8.227 8.227 8.589 -0.362 RESID 39 (T): N 115.681 115.681 113.748 1.933 RESID 39 (T): C 174.500 174.500 173.986 0.514 RESID 39 (T): CA 61.606 61.606 63.105 -1.499 RESID 39 (T): CB 69.163 69.163 69.123 0.040 RESID 39 (T): H 8.173 8.173 8.717 -0.544 RESID 40 (E): N 122.708 122.708 118.728 3.980 RESID 40 (E): C 175.728 175.728 174.963 0.765 RESID 40 (E): CA 55.772 55.772 56.464 -0.692 RESID 40 (E): CB 29.054 29.054 28.468 0.586 RESID 40 (E): H 8.298 8.298 8.407 -0.109 RESID 41 (A): N 125.922 125.922 122.366 3.556 RESID 41 (A): C 175.557 175.557 175.984 -0.427 RESID 41 (A): CA 49.973 49.973 50.386 -0.413 RESID 41 (A): CB 17.245 17.245 18.859 -1.614 RESID 41 (A): H 8.212 8.212 8.105 0.107 RESID 43 (E): N 120.783 120.783 119.659 1.124 RESID 43 (E): C 177.174 177.174 176.353 0.821 RESID 43 (E): CA 56.341 56.341 56.994 -0.653 RESID 43 (E): CB 29.287 29.287 30.583 -1.296 RESID 43 (E): H 8.519 8.519 8.946 -0.427 RESID 44 (G): N 110.022 110.022 108.811 1.211 RESID 44 (G): C 174.773 174.773 174.660 0.113 RESID 44 (G): CA 45.028 45.028 45.162 -0.134 RESID 44 (G): H 8.429 8.429 8.346 0.083 RESID 45 (T): N 112.790 112.790 112.684 0.106 RESID 45 (T): C 175.726 175.726 174.668 1.058 RESID 45 (T): CA 61.987 61.987 63.078 -1.091 RESID 45 (T): CB 69.304 69.304 68.902 0.402 RESID 45 (T): H 8.125 8.125 8.219 -0.094 RESID 46 (E): N 122.752 122.752 119.818 2.934 RESID 46 (E): C 177.419 177.419 175.832 1.587 RESID 46 (E): CA 57.231 57.231 56.516 0.716 RESID 46 (E): CB 28.199 28.199 29.896 -1.697 RESID 46 (E): H 8.765 8.765 8.479 0.286 RESID 47 (S): N 114.895 114.895 112.557 2.338 RESID 47 (S): C 175.826 175.826 175.086 0.740 RESID 47 (S): CA 58.582 58.582 58.121 0.461 RESID 47 (S): CB 62.537 62.537 63.641 -1.104 RESID 47 (S): H 8.355 8.355 7.989 0.366 RESID 48 (E): N 122.429 122.429 121.788 0.641 RESID 48 (E): C 178.099 178.099 177.519 0.580 RESID 48 (E): CA 58.618 58.618 59.140 -0.522 RESID 48 (E): CB 28.475 28.475 29.283 -0.808 RESID 48 (E): H 8.139 8.139 8.622 -0.483 RESID 49 (A): N 120.374 120.374 123.631 -3.257 RESID 49 (A): C 180.843 180.843 179.183 1.660 RESID 49 (A): CA 54.483 54.483 54.685 -0.202 RESID 49 (A): CB 17.435 17.435 17.981 -0.546 RESID 49 (A): H 8.079 8.079 8.335 -0.256 RESID 50 (V): N 118.599 118.599 118.519 0.080 RESID 50 (V): C 176.921 176.921 177.380 -0.459 RESID 50 (V): CA 65.560 65.560 66.011 -0.451 RESID 50 (V): CB 30.297 30.297 31.390 -1.093 RESID 50 (V): H 7.419 7.419 7.965 -0.546 RESID 51 (K): N 117.469 117.469 120.309 -2.840 RESID 51 (K): C 179.061 179.061 178.665 0.396 RESID 51 (K): CA 59.223 59.223 59.350 -0.127 RESID 51 (K): CB 30.996 30.996 31.789 -0.793 RESID 51 (K): H 7.359 7.359 7.572 -0.213 RESID 52 (Q): N 115.930 115.930 117.696 -1.766 RESID 52 (Q): C 177.713 177.713 178.478 -0.765 RESID 52 (Q): CA 58.476 58.476 59.028 -0.552 RESID 52 (Q): CB 26.568 26.568 28.634 -2.066 RESID 52 (Q): H 8.025 8.025 7.919 0.106 RESID 53 (A): N 119.782 119.782 122.263 -2.481 RESID 53 (A): C 180.008 180.008 179.016 0.992 RESID 53 (A): CA 54.385 54.385 54.537 -0.152 RESID 53 (A): CB 17.515 17.515 18.627 -1.112 RESID 53 (A): H 7.655 7.655 7.965 -0.310 RESID 54 (L): N 120.443 120.443 118.455 1.988 RESID 54 (L): C 179.330 179.330 178.247 1.083 RESID 54 (L): CA 58.013 58.013 56.715 1.298 RESID 54 (L): CB 40.862 40.862 42.605 -1.743 RESID 54 (L): H 8.419 8.419 7.945 0.474 RESID 55 (R): N 118.423 118.423 120.799 -2.376 RESID 55 (R): C 178.767 178.767 178.410 0.357 RESID 55 (R): CA 60.397 60.397 59.528 0.869 RESID 55 (R): CB 28.743 28.743 30.079 -1.337 RESID 55 (R): H 8.062 8.062 8.451 -0.389 RESID 56 (E): N 115.988 115.988 118.777 -2.789 RESID 56 (E): C 180.090 180.090 178.708 1.382 RESID 56 (E): CA 58.760 58.760 59.073 -0.313 RESID 56 (E): CB 28.354 28.354 29.289 -0.935 RESID 56 (E): H 7.772 7.772 8.390 -0.618 RESID 57 (A): N 122.837 122.837 121.181 1.656 RESID 57 (A): C 181.861 181.861 179.659 2.202 RESID 57 (A): CA 54.634 54.634 54.565 0.069 RESID 57 (A): CB 18.473 18.473 18.172 0.301 RESID 57 (A): H 8.774 8.774 7.537 1.237 RESID 58 (G): N 108.409 108.409 106.242 2.167 RESID 58 (G): C 175.331 175.331 175.712 -0.381 RESID 58 (G): CA 46.668 46.668 46.449 0.219 RESID 58 (G): H 9.073 9.073 7.984 1.089 RESID 59 (D): N 122.074 122.074 122.931 -0.857 RESID 59 (D): C 179.023 179.023 177.912 1.111 RESID 59 (D): CA 57.302 57.302 57.319 -0.017 RESID 59 (D): CB 38.842 38.842 41.365 -2.523 RESID 59 (D): H 8.049 8.049 8.171 -0.122 RESID 60 (E): N 120.131 120.131 119.935 0.196 RESID 60 (E): C 178.522 178.522 179.097 -0.575 RESID 60 (E): CA 59.009 59.009 59.577 -0.568 RESID 60 (E): CB 28.199 28.199 29.775 -1.576 RESID 60 (E): H 8.136 8.136 8.286 -0.150 RESID 61 (F): N 121.309 121.309 118.517 2.792 RESID 61 (F): C 176.904 176.904 177.686 -0.782 RESID 61 (F): CA 61.322 61.322 61.061 0.261 RESID 61 (F): CB 38.609 38.609 38.824 -0.215 RESID 61 (F): H 8.523 8.523 8.122 0.401 RESID 62 (E): N 115.971 115.971 120.341 -4.370 RESID 62 (E): C 177.713 177.713 178.552 -0.839 RESID 62 (E): CA 58.191 58.191 59.329 -1.138 RESID 62 (E): CB 28.277 28.277 29.738 -1.462 RESID 62 (E): H 7.969 7.969 8.151 -0.182 RESID 63 (L): N 116.703 116.703 118.903 -2.200 RESID 63 (L): C 178.963 178.963 178.342 0.621 RESID 63 (L): CA 56.412 56.412 57.028 -0.616 RESID 63 (L): CB 41.406 41.406 42.233 -0.827 RESID 63 (L): H 7.347 7.347 8.135 -0.788 RESID 64 (R): N 117.453 117.453 116.162 1.291 RESID 64 (R): C 177.297 177.297 178.255 -0.958 RESID 64 (R): CA 57.337 57.337 56.084 1.253 RESID 64 (R): CB 29.597 29.597 30.318 -0.721 RESID 64 (R): H 7.995 7.995 7.658 0.337 RESID 65 (Y): N 118.956 118.956 121.675 -2.719 RESID 65 (Y): C 175.278 175.278 176.076 -0.798 RESID 65 (Y): CA 55.701 55.701 60.727 -5.026 RESID 65 (Y): CB 35.986 35.986 39.052 -3.066 RESID 65 (Y): H 7.909 7.909 7.845 0.064 RESID 66 (R): N 119.438 119.438 115.425 4.013 RESID 66 (R): C 178.424 178.424 176.602 1.822 RESID 66 (R): CA 58.476 58.476 55.867 2.609 RESID 66 (R): CB 28.821 28.821 32.881 -4.060 RESID 66 (R): H 7.244 7.244 7.693 -0.449 RESID 67 (R): N 118.936 118.936 120.783 -1.847 RESID 67 (R): C 177.542 177.542 177.910 -0.368 RESID 67 (R): CA 57.444 57.444 59.080 -1.636 RESID 67 (R): CB 28.121 28.121 30.431 -2.310 RESID 67 (R): H 8.417 8.417 8.847 -0.430 RESID 68 (A): N 121.797 121.797 122.024 -0.227 RESID 68 (A): C 180.337 180.337 179.478 0.859 RESID 68 (A): CA 54.136 54.136 54.753 -0.617 RESID 68 (A): CB 17.467 17.467 18.006 -0.539 RESID 68 (A): H 7.827 7.827 8.503 -0.676 RESID 69 (F): N 115.986 115.986 116.851 -0.865 RESID 69 (F): C 177.468 177.468 177.882 -0.414 RESID 69 (F): CA 58.049 58.049 62.090 -4.041 RESID 69 (F): CB 37.599 37.599 38.747 -1.148 RESID 69 (F): H 8.517 8.517 7.954 0.563 RESID 70 (S): N 116.526 116.526 114.656 1.870 RESID 70 (S): C 177.640 177.640 176.137 1.503 RESID 70 (S): CA 61.073 61.073 60.933 0.140 RESID 70 (S): CB 61.993 61.993 63.194 -1.201 RESID 70 (S): H 8.152 8.152 7.920 0.232 RESID 71 (D): N 121.181 121.181 122.789 -1.608 RESID 71 (D): C 178.546 178.546 178.115 0.431 RESID 71 (D): CA 56.448 56.448 57.104 -0.656 RESID 71 (D): CB 39.231 39.231 41.185 -1.954 RESID 71 (D): H 8.356 8.356 7.560 0.796 RESID 72 (L): N 120.747 120.747 120.859 -0.112 RESID 72 (L): C 178.963 178.963 178.377 0.586 RESID 72 (L): CA 57.444 57.444 58.527 -1.083 RESID 72 (L): CB 41.017 41.017 42.149 -1.132 RESID 72 (L): H 7.738 7.738 8.329 -0.591 RESID 73 (T): N 109.432 109.432 111.705 -2.273 RESID 73 (T): C 177.481 177.481 176.272 1.209 RESID 73 (T): CA 65.128 65.128 65.402 -0.274 RESID 73 (T): CB 67.720 67.720 67.868 -0.148 RESID 73 (T): H 8.296 8.296 7.664 0.632 RESID 74 (S): N 115.862 115.862 115.867 -0.005 RESID 74 (S): C 175.361 175.361 175.269 0.092 RESID 74 (S): CA 60.112 60.112 60.291 -0.179 RESID 74 (S): CB 62.537 62.537 62.682 -0.145 RESID 74 (S): H 7.629 7.629 7.524 0.105 RESID 75 (Q): N 118.551 118.551 118.580 -0.029 RESID 75 (Q): C 176.316 176.316 177.469 -1.153 RESID 75 (Q): CA 56.804 56.804 56.257 0.547 RESID 75 (Q): CB 28.277 28.277 29.092 -0.815 RESID 75 (Q): H 7.640 7.640 7.928 -0.288 RESID 76 (L): N 118.313 118.313 120.571 -2.258 RESID 76 (L): C 174.160 174.160 176.904 -2.744 RESID 76 (L): CA 54.740 54.740 56.717 -1.976 RESID 76 (L): CB 42.727 42.727 42.545 0.182 RESID 76 (L): H 7.411 7.411 7.680 -0.269 RESID 77 (H): N 120.104 120.104 113.667 6.437 RESID 77 (H): C 174.528 174.528 175.036 -0.508 RESID 77 (H): CA 54.207 54.207 55.552 -1.345 RESID 77 (H): CB 27.966 27.966 27.097 0.869 RESID 77 (H): H 8.117 8.117 7.385 0.732 RESID 78 (I): N 122.298 122.298 114.802 7.496 RESID 78 (I): C 174.240 174.240 175.906 -1.666 RESID 78 (I): CA 61.402 61.402 62.396 -0.994 RESID 78 (I): CB 37.591 37.591 38.271 -0.680 RESID 78 (I): H 8.655 8.655 7.885 0.770 RESID 79 (T): N 116.442 116.442 112.673 3.769 RESID 79 (T): C 174.291 174.291 173.024 1.267 RESID 79 (T): CA 61.632 61.632 58.783 2.849 RESID 79 (T): CB 68.704 68.704 69.322 -0.618 RESID 79 (T): H 8.245 8.245 8.139 0.106 RESID 84 (Y): N 120.888 120.888 120.153 0.735 RESID 84 (Y): C 176.708 176.708 176.932 -0.224 RESID 84 (Y): CA 60.432 60.432 61.278 -0.846 RESID 84 (Y): CB 36.745 36.745 37.698 -0.953 RESID 84 (Y): H 8.733 8.733 8.644 0.089 RESID 85 (Q): N 114.530 114.530 119.870 -5.340 RESID 85 (Q): C 178.473 178.473 178.339 0.134 RESID 85 (Q): CA 59.294 59.294 58.998 0.296 RESID 85 (Q): CB 26.801 26.801 27.861 -1.060 RESID 85 (Q): H 8.413 8.413 7.839 0.574 RESID 86 (S): N 114.032 114.032 116.165 -2.133 RESID 86 (S): C 178.473 178.473 176.647 1.826 RESID 86 (S): CA 62.175 62.175 61.524 0.651 RESID 86 (S): CB 63.252 63.252 63.150 0.102 RESID 86 (S): H 7.258 7.258 7.609 -0.351 RESID 88 (E): N 119.386 119.386 119.393 -0.007 RESID 88 (E): C 177.199 177.199 178.950 -1.751 RESID 88 (E): CA 58.582 58.582 59.937 -1.355 RESID 88 (E): CB 28.976 28.976 29.310 -0.334 RESID 88 (E): H 8.534 8.534 8.837 -0.303 RESID 89 (Q): N 114.678 114.678 119.097 -4.419 RESID 89 (Q): C 178.669 178.669 178.681 -0.012 RESID 89 (Q): CA 58.582 58.582 58.954 -0.372 RESID 89 (Q): CB 27.422 27.422 28.856 -1.434 RESID 89 (Q): H 7.500 7.500 7.676 -0.176 RESID 90 (V): N 118.174 118.174 119.301 -1.127 RESID 90 (V): C 178.081 178.081 177.868 0.213 RESID 90 (V): CA 65.555 65.555 65.702 -0.147 RESID 90 (V): CB 30.607 30.607 31.047 -0.439 RESID 90 (V): H 7.017 7.017 7.639 -0.622 RESID 91 (V): N 119.489 119.489 121.397 -1.908 RESID 91 (V): C 177.914 177.914 177.495 0.419 RESID 91 (V): CA 65.769 65.769 66.918 -1.149 RESID 91 (V): CB 30.291 30.291 31.219 -0.928 RESID 91 (V): H 7.833 7.833 8.360 -0.527 RESID 92 (N): N 117.180 117.180 116.978 0.202 RESID 92 (N): C 179.110 179.110 176.429 2.681 RESID 92 (N): CA 54.918 54.918 56.209 -1.292 RESID 92 (N): CB 35.968 35.968 38.632 -2.664 RESID 92 (N): H 8.368 8.368 8.209 0.159 RESID 93 (E): N 118.476 118.476 119.369 -0.893 RESID 93 (E): C 179.355 179.355 179.410 -0.055 RESID 93 (E): CA 58.405 58.405 58.828 -0.423 RESID 93 (E): CB 27.733 27.733 29.717 -1.984 RESID 93 (E): H 7.213 7.213 7.570 -0.357 RESID 94 (L): N 120.889 120.889 121.046 -0.157 RESID 94 (L): C 178.473 178.473 176.480 1.993 RESID 94 (L): CA 57.017 57.017 57.043 -0.026 RESID 94 (L): CB 39.930 39.930 41.941 -2.011 RESID 94 (L): H 7.446 7.446 7.811 -0.365 RESID 95 (F): N 112.902 112.902 111.717 1.185 RESID 95 (F): C 176.586 176.586 175.841 0.745 RESID 95 (F): CA 57.159 57.159 54.999 2.160 RESID 95 (F): CB 38.221 38.221 37.972 0.249 RESID 95 (F): H 6.916 6.916 7.156 -0.240 RESID 96 (R): N 123.729 123.729 120.568 3.161 RESID 96 (R): C 177.272 177.272 176.814 0.458 RESID 96 (R): CA 59.223 59.223 58.552 0.671 RESID 96 (R): CB 28.432 28.432 30.314 -1.882 RESID 96 (R): H 7.126 7.126 7.485 -0.359 RESID 97 (D): N 116.576 116.576 116.794 -0.218 RESID 97 (D): C 175.687 175.687 174.465 1.222 RESID 97 (D): CA 53.673 53.673 54.578 -0.905 RESID 97 (D): CB 40.045 40.045 41.898 -1.853 RESID 97 (D): H 8.644 8.644 8.105 0.539 RESID 98 (G): N 108.551 108.551 108.028 0.523 RESID 98 (G): C 172.690 172.690 172.385 0.305 RESID 98 (G): CA 43.250 43.250 44.852 -1.602 RESID 98 (G): H 7.463 7.463 7.843 -0.380 RESID 99 (V): N 120.630 120.630 119.377 1.253 RESID 99 (V): C 174.503 174.503 174.611 -0.108 RESID 99 (V): CA 62.318 62.318 59.379 2.939 RESID 99 (V): CB 30.763 30.763 35.113 -4.350 RESID 99 (V): H 8.184 8.184 7.875 0.309 RESID 100 (N): N 115.485 115.485 116.335 -0.850 RESID 100 (N): C 175.239 175.239 177.144 -1.905 RESID 100 (N): CA 51.361 51.361 56.019 -4.658 RESID 100 (N): CB 38.920 38.920 36.859 2.061 RESID 100 (N): H 6.241 6.241 8.627 -2.386 RESID 101 (W): N 118.266 118.266 122.778 -4.512 RESID 101 (W): C 178.301 178.301 176.637 1.664 RESID 101 (W): CA 60.539 60.539 57.949 2.591 RESID 101 (W): CB 29.830 29.830 29.066 0.764 RESID 101 (W): H 8.409 8.409 8.569 -0.160 RESID 102 (G): N 106.147 106.147 106.586 -0.439 RESID 102 (G): C 177.640 177.640 175.165 2.475 RESID 102 (G): CA 46.914 46.914 45.115 1.799 RESID 102 (G): H 8.504 8.504 7.161 1.343 RESID 103 (R): N 121.347 121.347 121.545 -0.198 RESID 103 (R): C 177.738 177.738 178.230 -0.492 RESID 103 (R): CA 57.942 57.942 58.974 -1.032 RESID 103 (R): CB 30.219 30.219 29.958 0.261 RESID 103 (R): H 8.099 8.099 8.095 0.004 RESID 104 (I): N 120.930 120.930 119.879 1.051 RESID 104 (I): C 178.197 178.197 177.838 0.359 RESID 104 (I): CA 66.535 66.535 64.497 2.038 RESID 104 (I): CB 36.045 36.045 38.154 -2.109 RESID 104 (I): H 7.690 7.690 7.724 -0.034 RESID 105 (V): N 120.938 120.938 119.584 1.354 RESID 105 (V): C 177.854 177.854 178.027 -0.173 RESID 105 (V): CA 67.458 67.458 66.313 1.145 RESID 105 (V): CB 30.374 30.374 30.818 -0.444 RESID 105 (V): H 8.245 8.245 7.453 0.792 RESID 106 (A): N 121.165 121.165 121.316 -0.151 RESID 106 (A): C 178.284 178.284 179.079 -0.795 RESID 106 (A): CA 54.598 54.598 54.433 0.165 RESID 106 (A): CB 17.515 17.515 18.657 -1.142 RESID 106 (A): H 7.529 7.529 7.621 -0.092 RESID 107 (F): N 119.242 119.242 121.357 -2.115 RESID 107 (F): C 176.390 176.390 177.054 -0.664 RESID 107 (F): CA 60.173 60.173 61.343 -1.170 RESID 107 (F): CB 37.087 37.087 39.090 -2.003 RESID 107 (F): H 7.974 7.974 7.937 0.037 RESID 108 (F): N 120.009 120.009 117.380 2.629 RESID 108 (F): C 177.640 177.640 177.762 -0.122 RESID 108 (F): CA 62.424 62.424 61.585 0.839 RESID 108 (F): CB 35.346 35.346 38.635 -3.289 RESID 108 (F): H 7.946 7.946 8.488 -0.542 RESID 109 (S): N 114.631 114.631 115.589 -0.958 RESID 109 (S): C 177.770 177.770 176.342 1.428 RESID 109 (S): CA 63.349 63.349 61.234 2.115 RESID 109 (S): H 8.424 8.424 7.893 0.531 RESID 110 (F): N 124.230 124.230 123.360 0.870 RESID 110 (F): C 176.708 176.708 177.556 -0.848 RESID 110 (F): CA 59.614 59.614 60.855 -1.241 RESID 110 (F): CB 37.444 37.444 39.299 -1.855 RESID 110 (F): H 9.052 9.052 8.832 0.220 RESID 111 (G): N 105.893 105.893 105.864 0.029 RESID 111 (G): C 176.795 176.795 175.728 1.067 RESID 111 (G): CA 47.376 47.376 46.448 0.928 RESID 111 (G): H 7.926 7.926 8.784 -0.858 RESID 112 (G): N 107.410 107.410 109.676 -2.266 RESID 112 (G): C 174.650 174.650 175.825 -1.175 RESID 112 (G): CA 47.305 47.305 46.227 1.078 RESID 112 (G): H 8.799 8.799 7.821 0.978 RESID 113 (A): N 124.313 124.313 124.371 -0.058 RESID 113 (A): C 181.300 181.300 178.525 2.775 RESID 113 (A): CA 54.527 54.527 54.599 -0.072 RESID 113 (A): CB 17.483 17.483 18.617 -1.134 RESID 113 (A): H 8.212 8.212 8.140 0.072 RESID 114 (L): N 118.878 118.878 119.600 -0.722 RESID 114 (L): C 180.286 180.286 177.913 2.373 RESID 114 (L): CA 56.982 56.982 57.289 -0.307 RESID 114 (L): CB 41.017 41.017 41.659 -0.642 RESID 114 (L): H 8.161 8.161 7.866 0.295 RESID 115 (C): N 119.002 119.002 117.802 1.200 RESID 115 (C): C 176.087 176.087 176.596 -0.509 RESID 115 (C): CA 63.944 63.944 61.810 2.134 RESID 115 (C): CB 25.635 25.635 25.825 -0.190 RESID 115 (C): H 8.070 8.070 8.181 -0.111 RESID 116 (V): N 118.737 118.737 122.072 -3.335 RESID 116 (V): C 177.494 177.494 177.967 -0.473 RESID 116 (V): CA 66.762 66.762 66.429 0.333 RESID 116 (V): CB 30.763 30.763 31.401 -0.638 RESID 116 (V): H 7.995 7.995 7.316 0.679 RESID 117 (E): N 118.886 118.886 119.807 -0.921 RESID 117 (E): C 178.424 178.424 179.137 -0.713 RESID 117 (E): CA 58.760 58.760 59.698 -0.938 RESID 117 (E): CB 28.054 28.054 29.471 -1.417 RESID 117 (E): H 8.059 8.059 7.907 0.152 RESID 118 (S): N 113.417 113.417 115.724 -2.307 RESID 118 (S): C 175.607 175.607 176.183 -0.576 RESID 118 (S): CA 62.638 62.638 62.247 0.391 RESID 118 (S): CB 61.061 61.061 63.097 -2.036 RESID 118 (S): H 7.626 7.626 7.904 -0.278 RESID 119 (V): N 120.612 120.612 121.789 -1.177 RESID 119 (V): C 179.713 179.713 178.025 1.688 RESID 119 (V): CA 66.225 66.225 66.111 0.114 RESID 119 (V): CB 30.079 30.079 30.708 -0.629 RESID 119 (V): H 7.297 7.297 7.641 -0.344 RESID 120 (D): N 122.546 122.546 119.993 2.553 RESID 120 (D): C 178.057 178.057 177.302 0.755 RESID 120 (D): CA 56.989 56.989 56.755 0.234 RESID 120 (D): CB 39.923 39.923 40.751 -0.828 RESID 120 (D): H 8.264 8.264 7.662 0.602 RESID 121 (K): N 115.636 115.636 118.322 -2.686 RESID 121 (K): C 175.159 175.159 175.456 -0.297 RESID 121 (K): CA 55.260 55.260 55.791 -0.531 RESID 121 (K): CB 30.775 30.775 32.395 -1.620 RESID 121 (K): H 7.558 7.558 7.204 0.354 RESID 122 (E): N 113.915 113.915 113.578 0.337 RESID 122 (E): C 176.109 176.109 176.259 -0.150 RESID 122 (E): CA 57.307 57.307 58.076 -0.769 RESID 122 (E): CB 25.332 25.332 27.029 -1.697 RESID 122 (E): H 7.826 7.826 7.959 -0.133 RESID 124 (Q): N 119.233 119.233 120.686 -1.453 RESID 124 (Q): C 177.640 177.640 176.841 0.799 RESID 124 (Q): CA 59.472 59.472 58.727 0.745 RESID 124 (Q): CB 26.490 26.490 27.040 -0.550 RESID 124 (Q): H 8.626 8.626 8.445 0.181 RESID 125 (V): N 117.011 117.011 119.535 -2.524 RESID 125 (V): C 175.826 175.826 176.583 -0.757 RESID 125 (V): CA 63.136 63.136 64.636 -1.500 RESID 125 (V): CB 30.297 30.297 31.102 -0.805 RESID 125 (V): H 7.870 7.870 7.861 0.009 RESID 126 (L): N 117.058 117.058 118.649 -1.591 RESID 126 (L): C 178.096 178.096 178.122 -0.026 RESID 126 (L): CA 55.085 55.085 57.597 -2.512 RESID 126 (L): CB 40.273 40.273 42.048 -1.775 RESID 126 (L): H 7.747 7.747 7.956 -0.209 RESID 127 (V): N 119.457 119.457 119.825 -0.368 RESID 127 (V): C 177.150 177.150 177.904 -0.754 RESID 127 (V): CA 67.156 67.156 65.717 1.439 RESID 127 (V): CB 29.753 29.753 30.494 -0.741 RESID 127 (V): H 7.306 7.306 7.719 -0.413 RESID 128 (S): N 110.647 110.647 114.899 -4.252 RESID 128 (S): C 177.222 177.222 176.695 0.527 RESID 128 (S): CA 60.752 60.752 61.302 -0.550 RESID 128 (S): CB 61.605 61.605 62.800 -1.195 RESID 128 (S): H 8.237 8.237 7.712 0.525 RESID 129 (R): N 123.100 123.100 121.928 1.172 RESID 129 (R): C 175.802 175.802 178.462 -2.660 RESID 129 (R): CA 58.227 58.227 58.044 0.184 RESID 129 (R): CB 28.199 28.199 29.596 -1.397 RESID 129 (R): H 6.564 6.564 7.789 -1.225 RESID 130 (I): N 118.182 118.182 117.204 0.978 RESID 130 (I): C 178.156 178.156 177.568 0.588 RESID 130 (I): CA 64.346 64.346 64.903 -0.557 RESID 130 (I): CB 36.682 36.682 36.999 -0.317 RESID 130 (I): H 7.955 7.955 8.172 -0.217 RESID 131 (A): N 119.029 119.029 122.161 -3.132 RESID 131 (A): C 179.593 179.593 179.416 0.177 RESID 131 (A): CA 54.598 54.598 55.144 -0.546 RESID 131 (A): CB 17.388 17.388 18.153 -0.765 RESID 131 (A): H 7.582 7.582 8.053 -0.471 RESID 132 (A): N 120.336 120.336 122.033 -1.697 RESID 132 (A): C 181.095 181.095 179.729 1.366 RESID 132 (A): CA 54.598 54.598 54.905 -0.307 RESID 132 (A): CB 16.701 16.701 18.805 -2.104 RESID 132 (A): H 7.224 7.224 7.801 -0.577 RESID 133 (W): N 121.194 121.194 120.198 0.996 RESID 133 (W): C 179.698 179.698 178.304 1.394 RESID 133 (W): CA 57.302 57.302 59.963 -2.661 RESID 133 (W): CB 27.655 27.655 29.774 -2.119 RESID 133 (W): H 8.925 8.925 8.902 0.023 RESID 134 (M): N 116.987 116.987 119.266 -2.279 RESID 134 (M): C 178.277 178.277 177.967 0.310 RESID 134 (M): CA 59.578 59.578 57.704 1.874 RESID 134 (M): CB 33.559 33.559 32.427 1.132 RESID 134 (M): H 8.863 8.863 8.385 0.478 RESID 135 (A): N 120.523 120.523 120.723 -0.200 RESID 135 (A): C 179.298 179.298 179.621 -0.323 RESID 135 (A): CA 55.433 55.433 54.956 0.477 RESID 135 (A): CB 16.637 16.637 18.153 -1.516 RESID 135 (A): H 8.152 8.152 8.328 -0.176 RESID 136 (T): N 116.715 116.715 117.504 -0.789 RESID 136 (T): C 175.106 175.106 176.772 -1.666 RESID 136 (T): CA 66.729 66.729 67.383 -0.654 RESID 136 (T): CB 68.441 68.441 68.847 -0.406 RESID 136 (T): H 8.532 8.532 8.143 0.389 RESID 137 (Y): N 123.204 123.204 119.971 3.233 RESID 137 (Y): C 179.592 179.592 178.181 1.411 RESID 137 (Y): CA 63.065 63.065 61.159 1.906 RESID 137 (Y): CB 37.988 37.988 37.968 0.020 RESID 137 (Y): H 8.809 8.809 7.768 1.041 RESID 138 (L): N 119.247 119.247 121.592 -2.345 RESID 138 (L): C 178.385 178.385 177.904 0.481 RESID 138 (L): CA 58.938 58.938 58.246 0.692 RESID 138 (L): CB 41.708 41.708 42.348 -0.640 RESID 138 (L): H 8.742 8.742 8.385 0.357 RESID 139 (N): N 117.122 117.122 116.374 0.748 RESID 139 (N): C 176.417 176.417 177.483 -1.066 RESID 139 (N): CA 56.448 56.448 55.935 0.513 RESID 139 (N): CB 38.652 38.652 38.279 0.373 RESID 139 (N): H 8.307 8.307 7.983 0.324 RESID 140 (D): N 115.394 115.394 118.417 -3.023 RESID 140 (D): C 177.919 177.919 176.256 1.663 RESID 140 (D): CA 55.953 55.953 56.683 -0.730 RESID 140 (D): CB 39.386 39.386 40.714 -1.328 RESID 140 (D): H 8.439 8.439 7.834 0.605 RESID 141 (H): N 111.695 111.695 113.475 -1.780 RESID 141 (H): C 175.949 175.949 176.435 -0.486 RESID 141 (H): CA 56.057 56.057 56.047 0.010 RESID 141 (H): CB 29.908 29.908 32.314 -2.406 RESID 141 (H): H 8.043 8.043 7.471 0.572 RESID 142 (L): N 117.054 117.054 122.909 -5.855 RESID 142 (L): C 176.530 176.530 178.003 -1.473 RESID 142 (L): CA 55.309 55.309 57.965 -2.656 RESID 142 (L): CB 42.338 42.338 41.361 0.977 RESID 142 (L): H 7.198 7.198 8.597 -1.399 RESID 143 (E): N 121.335 121.335 119.977 1.358 RESID 143 (E): C 173.964 173.964 175.686 -1.722 RESID 143 (E): CA 60.254 60.254 61.479 -1.225 RESID 143 (E): CB 26.257 26.257 28.223 -1.966 RESID 143 (E): H 8.565 8.565 7.958 0.607 RESID 145 (W): N 117.973 117.973 119.939 -1.966 RESID 145 (W): C 179.526 179.526 177.913 1.613 RESID 145 (W): CA 61.606 61.606 59.660 1.946 RESID 145 (W): CB 27.888 27.888 29.905 -2.017 RESID 145 (W): H 7.078 7.078 8.029 -0.951 RESID 146 (I): N 122.101 122.101 111.034 11.067 RESID 146 (I): C 179.110 179.110 177.188 1.922 RESID 146 (I): CA 65.334 65.334 61.006 4.328 RESID 146 (I): CB 36.822 36.822 37.937 -1.115 RESID 146 (I): H 8.389 8.389 7.542 0.847 RESID 147 (Q): N 116.344 116.344 121.342 -4.998 RESID 147 (Q): C 179.526 179.526 177.389 2.137 RESID 147 (Q): CA 58.013 58.013 58.972 -0.959 RESID 147 (Q): CB 26.723 26.723 27.692 -0.969 RESID 147 (Q): H 8.376 8.376 8.030 0.346 RESID 148 (E): N 118.913 118.913 120.139 -1.226 RESID 148 (E): C 176.880 176.880 178.306 -1.426 RESID 148 (E): CA 57.373 57.373 60.425 -3.052 RESID 148 (E): CB 28.432 28.432 29.604 -1.172 RESID 148 (E): H 7.504 7.504 7.950 -0.446 RESID 149 (N): N 116.616 116.616 113.841 2.775 RESID 149 (N): C 173.964 173.964 176.707 -2.743 RESID 149 (N): CA 53.246 53.246 53.496 -0.251 RESID 149 (N): CB 37.133 37.133 39.340 -2.207 RESID 149 (N): H 7.070 7.070 8.219 -1.149 RESID 150 (G): N 104.750 104.750 105.638 -0.888 RESID 150 (G): C 176.022 176.022 174.098 1.924 RESID 150 (G): CA 45.242 45.242 45.636 -0.394 RESID 150 (G): H 7.313 7.313 8.115 -0.802 RESID 151 (G): N 108.385 108.385 108.357 0.028 RESID 151 (G): C 173.449 173.449 174.457 -1.008 RESID 151 (G): CA 44.032 44.032 44.431 -0.399 RESID 151 (G): H 8.452 8.452 7.318 1.134 RESID 152 (W): N 118.092 118.092 121.610 -3.518 RESID 152 (W): C 178.571 178.571 178.126 0.445 RESID 152 (W): CA 60.077 60.077 59.920 0.157 RESID 152 (W): CB 28.588 28.588 29.808 -1.220 RESID 152 (W): H 8.644 8.644 8.257 0.388 RESID 153 (D): N 117.758 117.758 118.159 -0.401 RESID 153 (D): C 179.796 179.796 178.428 1.368 RESID 153 (D): CA 57.302 57.302 57.771 -0.469 RESID 153 (D): CB 39.231 39.231 41.054 -1.823 RESID 153 (D): H 8.827 8.827 8.321 0.506 RESID 154 (T): N 116.817 116.817 117.497 -0.680 RESID 154 (T): C 175.352 175.352 176.526 -1.174 RESID 154 (T): CA 65.910 65.910 66.934 -1.024 RESID 154 (T): CB 67.712 67.712 68.970 -1.258 RESID 154 (T): H 7.494 7.494 7.628 -0.134 RESID 155 (F): N 122.196 122.196 121.536 0.660 RESID 155 (F): C 176.831 176.831 177.724 -0.893 RESID 155 (F): CA 61.286 61.286 60.790 0.496 RESID 155 (F): CB 36.667 36.667 38.435 -1.768 RESID 155 (F): H 6.477 6.477 8.892 -2.415 RESID 156 (V): N 117.387 117.387 118.333 -0.946 RESID 156 (V): C 178.497 178.497 177.531 0.966 RESID 156 (V): CA 66.231 66.231 65.793 0.438 RESID 156 (V): CB 30.685 30.685 31.208 -0.523 RESID 156 (V): H 7.788 7.788 8.134 -0.346 RESID 157 (E): N 119.876 119.876 119.690 0.186 RESID 157 (E): C 178.399 178.399 178.233 0.166 RESID 157 (E): CA 58.760 58.760 58.888 -0.128 RESID 157 (E): CB 28.277 28.277 30.305 -2.027 RESID 157 (E): H 7.409 7.409 8.050 -0.641 RESID 158 (L): N 117.194 117.194 119.030 -1.836 RESID 158 (L): C 178.595 178.595 176.625 1.970 RESID 158 (L): CA 56.377 56.377 54.857 1.520 RESID 158 (L): CB 42.571 42.571 41.745 0.826 RESID 158 (L): H 7.584 7.584 8.016 -0.432 RESID 159 (Y): N 115.549 115.549 115.532 0.017 RESID 159 (Y): C 177.032 177.032 175.337 1.695 RESID 159 (Y): CA 59.116 59.116 59.215 -0.099 RESID 159 (Y): CB 37.599 37.599 36.457 1.142 RESID 159 (Y): H 8.099 8.099 7.318 0.781 RESID 160 (G): N 108.334 108.334 104.361 3.973 RESID 160 (G): C 173.973 173.973 172.994 0.979 RESID 160 (G): CA 45.064 45.064 44.427 0.637 RESID 160 (G): H 8.020 8.020 7.931 0.089 RESID 161 (N): N 118.189 118.189 117.631 0.558 RESID 161 (N): C 175.513 175.513 173.961 1.552 RESID 161 (N): CA 53.104 53.104 54.879 -1.775 RESID 161 (N): CB 38.203 38.203 38.474 -0.271 RESID 161 (N): H 8.327 8.327 8.062 0.265 RESID 162 (N): N 119.022 119.022 116.263 2.759 RESID 162 (N): C 175.690 175.690 173.915 1.775 RESID 162 (N): CA 53.424 53.424 53.708 -0.284 RESID 162 (N): CB 38.203 38.203 38.136 0.067 RESID 162 (N): H 8.363 8.363 8.718 -0.355 RESID 163 (A): N 123.275 123.275 125.760 -2.485 RESID 163 (A): C 178.598 178.598 178.115 0.483 RESID 163 (A): CA 53.238 53.238 52.834 0.404 RESID 163 (A): CB 17.611 17.611 19.374 -1.763 RESID 163 (A): H 8.103 8.103 8.557 -0.454 RESID 164 (A): N 121.521 121.521 122.386 -0.865 RESID 164 (A): C 178.642 178.642 178.383 0.259 RESID 164 (A): CA 52.584 52.584 53.355 -0.771 RESID 164 (A): CB 17.819 17.819 18.527 -0.708 RESID 164 (A): H 8.053 8.053 8.369 -0.316 RESID 165 (A): N 122.101 122.101 121.097 1.004 RESID 165 (A): C 179.124 179.124 178.386 0.738 RESID 165 (A): CA 53.139 53.139 51.596 1.543 RESID 165 (A): CB 17.978 17.978 18.182 -0.204 RESID 165 (A): H 7.949 7.949 8.305 -0.356 RESID 166 (E): N 118.381 118.381 120.350 -1.969 RESID 166 (E): C 177.664 177.664 177.643 0.021 RESID 166 (E): CA 57.088 57.088 58.663 -1.575 RESID 166 (E): CB 28.354 28.354 28.559 -0.205 RESID 166 (E): H 8.202 8.202 8.276 -0.074 RESID 167 (S): N 115.193 115.193 114.540 0.653 RESID 167 (S): C 175.312 175.312 174.875 0.437 RESID 167 (S): CA 58.831 58.831 59.770 -0.939 RESID 167 (S): CB 62.537 62.537 63.252 -0.715 RESID 167 (S): H 8.029 8.029 8.198 -0.169 RESID 168 (R): N 121.696 121.696 117.778 3.918 RESID 168 (R): C 176.880 176.880 176.092 0.788 RESID 168 (R): CA 56.163 56.163 56.978 -0.815 RESID 168 (R): CB 29.209 29.209 28.793 0.416 RESID 168 (R): H 7.967 7.967 7.863 0.104 RESID 169 (K): N 120.917 120.917 119.174 1.743 RESID 169 (K): C 177.640 177.640 176.950 0.690 RESID 169 (K): CA 56.697 56.697 57.933 -1.236 RESID 169 (K): CB 31.462 31.462 32.559 -1.097 RESID 169 (K): H 8.011 8.011 8.092 -0.081 RESID 170 (G): N 109.155 109.155 106.430 2.725 RESID 170 (G): C 174.479 174.479 173.222 1.257 RESID 170 (G): CA 45.064 45.064 45.188 -0.124 RESID 170 (G): H 8.329 8.329 7.989 0.340 RESID 171 (Q): N 119.292 119.292 123.343 -4.051 RESID 171 (Q): C 176.463 176.463 174.383 2.080 RESID 171 (Q): CA 55.666 55.666 55.530 0.136 RESID 171 (Q): CB 28.199 28.199 29.596 -1.397 RESID 171 (Q): H 8.035 8.035 8.477 -0.442 RESID 172 (E): N 121.703 121.703 120.638 1.065 RESID 172 (E): C 176.414 176.414 174.866 1.548 RESID 172 (E): CA 56.341 56.341 56.597 -0.256 RESID 172 (E): CB 28.821 28.821 32.209 -3.388 RESID 172 (E): H 8.405 8.405 8.176 0.229 RESID 173 (R): N 121.852 121.852 124.838 -2.986 RESID 173 (R): C 176.365 176.365 174.630 1.735 RESID 173 (R): CA 56.199 56.199 56.485 -0.286 RESID 173 (R): CB 29.131 29.131 30.388 -1.257 RESID 173 (R): H 8.335 8.335 8.669 -0.334 RESID 174 (L): N 122.640 122.640 121.715 0.925 RESID 174 (L): C 176.523 176.523 176.688 -0.165 RESID 174 (L): CA 54.768 54.768 55.627 -0.859 RESID 174 (L): CB 40.784 40.784 41.737 -0.953 RESID 174 (L): H 8.082 8.082 8.388 -0.306 RESID 175 (E): N 125.909 125.909 118.084 7.825 RESID 175 (E): C 181.029 181.029 175.267 5.762 RESID 175 (E): CA 57.398 57.398 55.914 1.484 RESID 175 (E): CB 30.050 30.050 32.169 -2.119 RESID 175 (E): H 7.785 7.785 7.947 -0.162 N HA C CA CB H RESID 5 (M): 0.618 ----- 0.557 1.177 -1.197 0.028 RESID 6 (S): 0.279 ----- -0.473 -1.664 -0.700 0.086 RESID 7 (Q): 2.070 ----- -0.970 -1.907 0.017 -0.259 RESID 8 (S): 0.952 ----- 0.608 -1.642 -0.551 0.581 RESID 9 (N): 1.928 ----- 0.081 -0.433 -0.995 0.248 RESID 10 (R): -1.365 ----- -0.680 -0.342 -1.930 0.142 RESID 11 (E): -2.614 ----- 1.439 0.036 -1.617 0.047 RESID 12 (L): -1.606 ----- 0.425 0.085 -1.107 -0.255 RESID 13 (V): -1.226 ----- -0.568 0.653 -0.730 -0.067 RESID 14 (V): 0.398 ----- 0.908 1.070 -0.265 0.817 RESID 15 (D): -1.935 ----- -0.252 1.020 2.103 -0.322 RESID 16 (F): 1.700 ----- -0.215 2.758 0.472 0.308 RESID 17 (L): -4.641 ----- 0.889 -0.252 -1.730 0.474 RESID 18 (S): -1.002 ----- 0.522 0.527 -0.487 0.116 RESID 19 (Y): 2.986 ----- 0.803 -1.432 -1.546 -0.875 RESID 20 (K): -1.143 ----- 1.424 -2.852 -3.492 -0.377 RESID 21 (L): -3.313 ----- 1.460 0.110 -2.049 0.922 RESID 22 (S): 2.699 ----- 2.977 -0.708 ----- 0.503 RESID 23 (Q): 1.680 ----- -0.188 -0.446 -0.676 -0.776 RESID 24 (K): -3.063 ----- -1.324 -3.314 -2.161 -0.612 RESID 25 (G): -0.321 ----- 0.643 0.231 ----- -0.428 RESID 26 (Y): -0.301 ----- 1.342 -1.882 -0.663 0.083 RESID 27 (S): -1.005 ----- -1.267 0.483 -1.733 0.460 RESID 28 (W): 3.706 ----- 0.035 0.092 1.130 0.058 RESID 29 (S): -3.436 ----- -0.999 -0.363 -0.421 1.162 RESID 30 (Q): -2.242 ----- -2.455 -1.885 -1.268 -0.504 RESID 31 (F): -2.820 ----- -0.732 -4.273 -0.853 -0.990 RESID 32 (S): -1.535 ----- -0.173 -0.140 -0.835 -0.542 RESID 33 (D): -4.206 ----- -0.647 -2.677 -0.664 -0.758 RESID 34 (V): 0.900 ----- -0.155 0.448 0.509 0.021 RESID 35 (E): 3.294 ----- -0.546 -2.642 -1.359 0.386 RESID 36 (E): 6.374 ----- 0.615 -0.723 -0.916 -0.689 RESID 37 (N): 2.364 ----- 1.043 -0.436 -1.225 0.178 RESID 38 (R): 0.936 ----- 0.796 -0.097 -1.955 -0.362 RESID 39 (T): 1.933 ----- 0.514 -1.499 0.040 -0.544 RESID 40 (E): 3.980 ----- 0.765 -0.692 0.586 -0.109 RESID 41 (A): 3.556 ----- -0.427 -0.413 -1.614 0.107 RESID 43 (E): 1.124 ----- 0.821 -0.653 -1.296 -0.427 RESID 44 (G): 1.211 ----- 0.113 -0.134 ----- 0.083 RESID 45 (T): 0.106 ----- 1.058 -1.091 0.402 -0.094 RESID 46 (E): 2.934 ----- 1.587 0.716 -1.697 0.286 RESID 47 (S): 2.338 ----- 0.740 0.461 -1.104 0.366 RESID 48 (E): 0.641 ----- 0.580 -0.522 -0.808 -0.483 RESID 49 (A): -3.257 ----- 1.660 -0.202 -0.546 -0.256 RESID 50 (V): 0.080 ----- -0.459 -0.451 -1.093 -0.546 RESID 51 (K): -2.840 ----- 0.396 -0.127 -0.793 -0.213 RESID 52 (Q): -1.766 ----- -0.765 -0.552 -2.066 0.106 RESID 53 (A): -2.481 ----- 0.992 -0.152 -1.112 -0.310 RESID 54 (L): 1.988 ----- 1.083 1.298 -1.743 0.474 RESID 55 (R): -2.376 ----- 0.357 0.869 -1.337 -0.389 RESID 56 (E): -2.789 ----- 1.382 -0.313 -0.935 -0.618 RESID 57 (A): 1.656 ----- 2.202 0.069 0.301 1.237 RESID 58 (G): 2.167 ----- -0.381 0.219 ----- 1.089 RESID 59 (D): -0.857 ----- 1.111 -0.017 -2.523 -0.122 RESID 60 (E): 0.196 ----- -0.575 -0.568 -1.576 -0.150 RESID 61 (F): 2.792 ----- -0.782 0.261 -0.215 0.401 RESID 62 (E): -4.370 ----- -0.839 -1.138 -1.462 -0.182 RESID 63 (L): -2.200 ----- 0.621 -0.616 -0.827 -0.788 RESID 64 (R): 1.291 ----- -0.958 1.253 -0.721 0.337 RESID 65 (Y): -2.719 ----- -0.798 -5.026 -3.066 0.064 RESID 66 (R): 4.013 ----- 1.822 2.609 -4.060 -0.449 RESID 67 (R): -1.847 ----- -0.368 -1.636 -2.310 -0.430 RESID 68 (A): -0.227 ----- 0.859 -0.617 -0.539 -0.676 RESID 69 (F): -0.865 ----- -0.414 -4.041 -1.148 0.563 RESID 70 (S): 1.870 ----- 1.503 0.140 -1.201 0.232 RESID 71 (D): -1.608 ----- 0.431 -0.656 -1.954 0.796 RESID 72 (L): -0.112 ----- 0.586 -1.083 -1.132 -0.591 RESID 73 (T): -2.273 ----- 1.209 -0.274 -0.148 0.632 RESID 74 (S): -0.005 ----- 0.092 -0.179 -0.145 0.105 RESID 75 (Q): -0.029 ----- -1.153 0.547 -0.815 -0.288 RESID 76 (L): -2.258 ----- -2.744 -1.976 0.182 -0.269 RESID 77 (H): 6.437 ----- -0.508 -1.345 0.869 0.732 RESID 78 (I): 7.496 ----- -1.666 -0.994 -0.680 0.770 RESID 79 (T): 3.769 ----- 1.267 2.849 -0.618 0.106 RESID 84 (Y): 0.735 ----- -0.224 -0.846 -0.953 0.089 RESID 85 (Q): -5.340 ----- 0.134 0.296 -1.060 0.574 RESID 86 (S): -2.133 ----- 1.826 0.651 0.102 -0.351 RESID 88 (E): -0.007 ----- -1.751 -1.355 -0.334 -0.303 RESID 89 (Q): -4.419 ----- -0.012 -0.372 -1.434 -0.176 RESID 90 (V): -1.127 ----- 0.213 -0.147 -0.439 -0.622 RESID 91 (V): -1.908 ----- 0.419 -1.149 -0.928 -0.527 RESID 92 (N): 0.202 ----- 2.681 -1.292 -2.664 0.159 RESID 93 (E): -0.893 ----- -0.055 -0.423 -1.984 -0.357 RESID 94 (L): -0.157 ----- 1.993 -0.026 -2.011 -0.365 RESID 95 (F): 1.185 ----- 0.745 2.160 0.249 -0.240 RESID 96 (R): 3.161 ----- 0.458 0.671 -1.882 -0.359 RESID 97 (D): -0.218 ----- 1.222 -0.905 -1.853 0.539 RESID 98 (G): 0.523 ----- 0.305 -1.602 ----- -0.380 RESID 99 (V): 1.253 ----- -0.108 2.939 -4.350 0.309 RESID 100 (N): -0.850 ----- -1.905 -4.658 2.061 -2.386 RESID 101 (W): -4.512 ----- 1.664 2.591 0.764 -0.160 RESID 102 (G): -0.439 ----- 2.475 1.799 ----- 1.343 RESID 103 (R): -0.198 ----- -0.492 -1.032 0.261 0.004 RESID 104 (I): 1.051 ----- 0.359 2.038 -2.109 -0.034 RESID 105 (V): 1.354 ----- -0.173 1.145 -0.444 0.792 RESID 106 (A): -0.151 ----- -0.795 0.165 -1.142 -0.092 RESID 107 (F): -2.115 ----- -0.664 -1.170 -2.003 0.037 RESID 108 (F): 2.629 ----- -0.122 0.839 -3.289 -0.542 RESID 109 (S): -0.958 ----- 1.428 2.115 ----- 0.531 RESID 110 (F): 0.870 ----- -0.848 -1.241 -1.855 0.220 RESID 111 (G): 0.029 ----- 1.067 0.928 ----- -0.858 RESID 112 (G): -2.266 ----- -1.175 1.078 ----- 0.978 RESID 113 (A): -0.058 ----- 2.775 -0.072 -1.134 0.072 RESID 114 (L): -0.722 ----- 2.373 -0.307 -0.642 0.295 RESID 115 (C): 1.200 ----- -0.509 2.134 -0.190 -0.111 RESID 116 (V): -3.335 ----- -0.473 0.333 -0.638 0.679 RESID 117 (E): -0.921 ----- -0.713 -0.938 -1.417 0.152 RESID 118 (S): -2.307 ----- -0.576 0.391 -2.036 -0.278 RESID 119 (V): -1.177 ----- 1.688 0.114 -0.629 -0.344 RESID 120 (D): 2.553 ----- 0.755 0.234 -0.828 0.602 RESID 121 (K): -2.686 ----- -0.297 -0.531 -1.620 0.354 RESID 122 (E): 0.337 ----- -0.150 -0.769 -1.697 -0.133 RESID 124 (Q): -1.453 ----- 0.799 0.745 -0.550 0.181 RESID 125 (V): -2.524 ----- -0.757 -1.500 -0.805 0.009 RESID 126 (L): -1.591 ----- -0.026 -2.512 -1.775 -0.209 RESID 127 (V): -0.368 ----- -0.754 1.439 -0.741 -0.413 RESID 128 (S): -4.252 ----- 0.527 -0.550 -1.195 0.525 RESID 129 (R): 1.172 ----- -2.660 0.184 -1.397 -1.225 RESID 130 (I): 0.978 ----- 0.588 -0.557 -0.317 -0.217 RESID 131 (A): -3.132 ----- 0.177 -0.546 -0.765 -0.471 RESID 132 (A): -1.697 ----- 1.366 -0.307 -2.104 -0.577 RESID 133 (W): 0.996 ----- 1.394 -2.661 -2.119 0.023 RESID 134 (M): -2.279 ----- 0.310 1.874 1.132 0.478 RESID 135 (A): -0.200 ----- -0.323 0.477 -1.516 -0.176 RESID 136 (T): -0.789 ----- -1.666 -0.654 -0.406 0.389 RESID 137 (Y): 3.233 ----- 1.411 1.906 0.020 1.041 RESID 138 (L): -2.345 ----- 0.481 0.692 -0.640 0.357 RESID 139 (N): 0.748 ----- -1.066 0.513 0.373 0.324 RESID 140 (D): -3.023 ----- 1.663 -0.730 -1.328 0.605 RESID 141 (H): -1.780 ----- -0.486 0.010 -2.406 0.572 RESID 142 (L): -5.855 ----- -1.473 -2.656 0.977 -1.399 RESID 143 (E): 1.358 ----- -1.722 -1.225 -1.966 0.607 RESID 145 (W): -1.966 ----- 1.613 1.946 -2.017 -0.951 RESID 146 (I): 11.067 ----- 1.922 4.328 -1.115 0.847 RESID 147 (Q): -4.998 ----- 2.137 -0.959 -0.969 0.346 RESID 148 (E): -1.226 ----- -1.426 -3.052 -1.172 -0.446 RESID 149 (N): 2.775 ----- -2.743 -0.251 -2.207 -1.149 RESID 150 (G): -0.888 ----- 1.924 -0.394 ----- -0.802 RESID 151 (G): 0.028 ----- -1.008 -0.399 ----- 1.134 RESID 152 (W): -3.518 ----- 0.445 0.157 -1.220 0.388 RESID 153 (D): -0.401 ----- 1.368 -0.469 -1.823 0.506 RESID 154 (T): -0.680 ----- -1.174 -1.024 -1.258 -0.134 RESID 155 (F): 0.660 ----- -0.893 0.496 -1.768 -2.415 RESID 156 (V): -0.946 ----- 0.966 0.438 -0.523 -0.346 RESID 157 (E): 0.186 ----- 0.166 -0.128 -2.027 -0.641 RESID 158 (L): -1.836 ----- 1.970 1.520 0.826 -0.432 RESID 159 (Y): 0.017 ----- 1.695 -0.099 1.142 0.781 RESID 160 (G): 3.973 ----- 0.979 0.637 ----- 0.089 RESID 161 (N): 0.558 ----- 1.552 -1.775 -0.271 0.265 RESID 162 (N): 2.759 ----- 1.775 -0.284 0.067 -0.355 RESID 163 (A): -2.485 ----- 0.483 0.404 -1.763 -0.454 RESID 164 (A): -0.865 ----- 0.259 -0.771 -0.708 -0.316 RESID 165 (A): 1.004 ----- 0.738 1.543 -0.204 -0.356 RESID 166 (E): -1.969 ----- 0.021 -1.575 -0.205 -0.074 RESID 167 (S): 0.653 ----- 0.437 -0.939 -0.715 -0.169 RESID 168 (R): 3.918 ----- 0.788 -0.815 0.416 0.104 RESID 169 (K): 1.743 ----- 0.690 -1.236 -1.097 -0.081 RESID 170 (G): 2.725 ----- 1.257 -0.124 ----- 0.340 RESID 171 (Q): -4.051 ----- 2.080 0.136 -1.397 -0.442 RESID 172 (E): 1.065 ----- 1.548 -0.256 -3.388 0.229 RESID 173 (R): -2.986 ----- 1.735 -0.286 -1.257 -0.334 RESID 174 (L): 0.925 ----- -0.165 -0.859 -0.953 -0.306 RESID 175 (E): 7.825 ----- 5.762 1.484 -2.119 -0.162 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 164 Average Difference: 0.123 +/- 2.592 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: 1.255 ppm Count: 164 Average Difference: -0.329 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.425 ppm Count: 164 Average Difference: 0.258 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 151 Average Difference: 1.009 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 164 Average Difference: 0.038 +/- 0.578 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 122.939 1.847 RESID 4 (A): C 178.272 178.272 179.438 -1.166 RESID 4 (A): CA 52.566 52.566 54.882 -2.316 RESID 4 (A): CB 18.234 18.234 18.822 -0.588 RESID 4 (A): H 8.414 8.414 8.480 -0.066 RESID 5 (M): N 119.681 119.681 118.090 1.591 RESID 5 (M): C 176.929 176.929 178.464 -1.535 RESID 5 (M): CA 55.594 55.594 56.459 -0.865 RESID 5 (M): CB 31.540 31.540 31.699 -0.159 RESID 5 (M): H 8.336 8.336 8.407 -0.071 RESID 6 (S): N 116.162 116.162 116.968 -0.806 RESID 6 (S): C 175.924 175.924 176.376 -0.452 RESID 6 (S): CA 59.009 59.009 61.721 -2.712 RESID 6 (S): CB 62.537 62.537 62.442 0.095 RESID 6 (S): H 8.272 8.272 8.372 -0.100 RESID 7 (Q): N 122.263 122.263 119.881 2.382 RESID 7 (Q): C 177.027 177.027 178.147 -1.120 RESID 7 (Q): CA 56.270 56.270 58.809 -2.539 RESID 7 (Q): CB 27.739 27.739 27.883 -0.144 RESID 7 (Q): H 8.314 8.314 8.244 0.070 RESID 8 (S): N 116.625 116.625 116.635 -0.010 RESID 8 (S): C 176.457 176.457 176.602 -0.145 RESID 8 (S): CA 59.650 59.650 62.177 -2.527 RESID 8 (S): CB 62.226 62.226 62.653 -0.427 RESID 8 (S): H 8.333 8.333 8.302 0.031 RESID 9 (N): N 121.307 121.307 119.861 1.446 RESID 9 (N): C 177.419 177.419 177.028 0.391 RESID 9 (N): CA 55.487 55.487 55.862 -0.375 RESID 9 (N): CB 37.133 37.133 38.653 -1.520 RESID 9 (N): H 8.611 8.611 7.588 1.023 RESID 10 (R): N 119.830 119.830 120.848 -1.018 RESID 10 (R): C 177.615 177.615 178.528 -0.913 RESID 10 (R): CA 59.258 59.258 59.583 -0.325 RESID 10 (R): CB 28.199 28.199 30.023 -1.824 RESID 10 (R): H 7.996 7.996 8.400 -0.404 RESID 11 (E): N 117.270 117.270 119.836 -2.566 RESID 11 (E): C 179.649 179.649 178.587 1.062 RESID 11 (E): CA 59.009 59.009 59.138 -0.129 RESID 11 (E): CB 28.121 28.121 29.509 -1.388 RESID 11 (E): H 7.885 7.885 8.352 -0.467 RESID 12 (L): N 119.900 119.900 121.473 -1.573 RESID 12 (L): C 178.473 178.473 178.355 0.118 RESID 12 (L): CA 57.693 57.693 58.049 -0.356 RESID 12 (L): CB 40.629 40.629 41.642 -1.013 RESID 12 (L): H 7.691 7.691 7.958 -0.267 RESID 13 (V): N 117.320 117.320 118.963 -1.643 RESID 13 (V): C 177.272 177.272 177.508 -0.236 RESID 13 (V): CA 67.156 67.156 66.267 0.889 RESID 13 (V): CB 31.229 31.229 31.922 -0.693 RESID 13 (V): H 7.629 7.629 8.095 -0.466 RESID 14 (V): N 116.659 116.659 120.166 -3.507 RESID 14 (V): C 178.718 178.718 176.870 1.848 RESID 14 (V): CA 66.516 66.516 65.950 0.566 RESID 14 (V): CB 30.374 30.374 31.624 -1.250 RESID 14 (V): H 8.210 8.210 7.678 0.532 RESID 15 (D): N 120.374 120.374 121.616 -1.242 RESID 15 (D): C 177.557 177.557 178.070 -0.513 RESID 15 (D): CA 58.476 58.476 57.745 0.731 RESID 15 (D): CB 42.553 42.553 40.635 1.918 RESID 15 (D): H 7.967 7.967 8.414 -0.447 RESID 16 (F): N 119.864 119.864 117.872 1.992 RESID 16 (F): C 178.252 178.252 177.959 0.293 RESID 16 (F): CA 62.780 62.780 60.371 2.409 RESID 16 (F): CB 39.060 39.060 38.840 0.220 RESID 16 (F): H 8.228 8.228 7.520 0.708 RESID 17 (L): N 116.312 116.312 121.213 -4.901 RESID 17 (L): C 179.649 179.649 178.284 1.365 RESID 17 (L): CA 57.764 57.764 58.172 -0.408 RESID 17 (L): CB 40.085 40.085 41.456 -1.371 RESID 17 (L): H 8.766 8.766 8.395 0.371 RESID 18 (S): N 113.715 113.715 115.510 -1.795 RESID 18 (S): C 177.362 177.362 176.582 0.780 RESID 18 (S): CA 61.948 61.948 62.376 -0.428 RESID 18 (S): CB 63.003 63.003 63.273 -0.270 RESID 18 (S): H 8.384 8.384 8.064 0.320 RESID 19 (Y): N 124.570 124.570 122.912 1.658 RESID 19 (Y): C 178.415 178.415 177.192 1.223 RESID 19 (Y): CA 59.764 59.764 59.812 -0.048 RESID 19 (Y): CB 37.016 37.016 38.664 -1.648 RESID 19 (Y): H 8.155 8.155 8.710 -0.555 RESID 20 (K): N 119.739 119.739 120.893 -1.154 RESID 20 (K): C 180.456 180.456 178.339 2.117 RESID 20 (K): CA 56.488 56.488 58.429 -1.941 RESID 20 (K): CB 28.159 28.159 31.853 -3.694 RESID 20 (K): H 8.224 8.224 7.986 0.238 RESID 21 (L): N 118.092 118.092 120.012 -1.920 RESID 21 (L): C 179.989 179.989 178.058 1.931 RESID 21 (L): CA 58.126 58.126 58.179 -0.053 RESID 21 (L): CB 39.608 39.608 41.784 -2.176 RESID 21 (L): H 8.586 8.586 7.879 0.707 RESID 22 (S): N 117.304 117.304 112.459 4.845 RESID 22 (S): C 180.152 180.152 176.941 3.211 RESID 22 (S): CA 61.287 61.287 60.371 0.916 RESID 22 (S): H 8.266 8.266 7.312 0.954 RESID 23 (Q): N 122.497 122.497 121.188 1.309 RESID 23 (Q): C 177.297 177.297 176.975 0.322 RESID 23 (Q): CA 57.942 57.942 57.063 0.879 RESID 23 (Q): CB 27.811 27.811 28.537 -0.726 RESID 23 (Q): H 7.571 7.571 7.596 -0.025 RESID 24 (K): N 116.038 116.038 117.582 -1.544 RESID 24 (K): C 175.704 175.704 175.644 0.060 RESID 24 (K): CA 53.495 53.495 55.158 -1.663 RESID 24 (K): CB 31.229 31.229 33.075 -1.846 RESID 24 (K): H 7.134 7.134 7.572 -0.438 RESID 25 (G): N 105.283 105.283 106.206 -0.923 RESID 25 (G): C 174.013 174.013 173.326 0.687 RESID 25 (G): CA 44.779 44.779 45.810 -1.031 RESID 25 (G): H 7.483 7.483 7.563 -0.080 RESID 26 (Y): N 119.547 119.547 120.142 -0.595 RESID 26 (Y): C 175.122 175.122 174.154 0.968 RESID 26 (Y): CA 55.132 55.132 57.338 -2.206 RESID 26 (Y): CB 40.080 40.080 41.081 -1.001 RESID 26 (Y): H 7.788 7.788 7.579 0.209 RESID 27 (S): N 115.088 115.088 122.000 -6.912 RESID 27 (S): C 174.452 174.452 175.950 -1.498 RESID 27 (S): CA 56.306 56.306 59.170 -2.864 RESID 27 (S): CB 63.921 63.921 63.352 0.569 RESID 27 (S): H 8.473 8.473 9.055 -0.582 RESID 28 (W): N 127.014 127.014 126.827 0.187 RESID 28 (W): C 177.002 177.002 178.766 -1.764 RESID 28 (W): CA 59.472 59.472 60.420 -0.948 RESID 28 (W): CB 29.830 29.830 28.624 1.206 RESID 28 (W): H 8.897 8.897 8.323 0.574 RESID 29 (S): N 112.044 112.044 114.026 -1.982 RESID 29 (S): C 175.106 175.106 175.990 -0.884 RESID 29 (S): CA 59.472 59.472 60.388 -0.916 RESID 29 (S): CB 62.226 62.226 62.863 -0.637 RESID 29 (S): H 8.129 8.129 8.268 -0.139 RESID 30 (Q): N 119.160 119.160 119.809 -0.649 RESID 30 (Q): C 176.218 176.218 176.350 -0.132 RESID 30 (Q): CA 56.412 56.412 57.267 -0.855 RESID 30 (Q): CB 27.578 27.578 29.033 -1.455 RESID 30 (Q): H 7.370 7.370 7.812 -0.442 RESID 31 (F): N 116.277 116.277 117.594 -1.317 RESID 31 (F): C 175.217 175.217 175.292 -0.075 RESID 31 (F): CA 56.234 56.234 58.596 -2.362 RESID 31 (F): CB 39.066 39.066 37.408 1.658 RESID 31 (F): H 7.248 7.248 7.640 -0.392 RESID 32 (S): N 113.683 113.683 117.096 -3.413 RESID 32 (S): C 173.793 173.793 175.022 -1.229 RESID 32 (S): CA 57.124 57.124 60.356 -3.232 RESID 32 (S): CB 63.081 63.081 62.459 0.622 RESID 32 (S): H 7.242 7.242 8.310 -1.068 RESID 33 (D): N 122.195 122.195 126.915 -4.720 RESID 33 (D): C 176.394 176.394 175.745 0.649 RESID 33 (D): CA 53.748 53.748 55.339 -1.591 RESID 33 (D): CB 40.398 40.398 40.138 0.260 RESID 33 (D): H 8.257 8.257 8.700 -0.443 RESID 34 (V): N 118.913 118.913 113.798 5.115 RESID 34 (V): C 176.328 176.328 176.133 0.195 RESID 34 (V): CA 61.891 61.891 62.780 -0.889 RESID 34 (V): CB 32.015 32.015 30.113 1.902 RESID 34 (V): H 7.852 7.852 7.871 -0.019 RESID 35 (E): N 124.205 124.205 117.704 6.501 RESID 35 (E): C 176.586 176.586 175.987 0.599 RESID 35 (E): CA 56.057 56.057 57.822 -1.765 RESID 35 (E): CB 28.898 28.898 29.512 -0.614 RESID 35 (E): H 8.401 8.401 7.585 0.816 RESID 36 (E): N 121.670 121.670 118.502 3.168 RESID 36 (E): C 176.218 176.218 176.037 0.181 RESID 36 (E): CA 55.988 55.988 56.931 -0.943 RESID 36 (E): CB 29.442 29.442 30.458 -1.016 RESID 36 (E): H 8.239 8.239 8.833 -0.594 RESID 37 (N): N 119.252 119.252 118.315 0.937 RESID 37 (N): C 175.003 175.003 174.106 0.897 RESID 37 (N): CA 52.655 52.655 53.533 -0.878 RESID 37 (N): CB 38.212 38.212 38.425 -0.213 RESID 37 (N): H 8.412 8.412 8.248 0.164 RESID 38 (R): N 121.622 121.622 120.892 0.730 RESID 38 (R): C 176.610 176.610 174.638 1.972 RESID 38 (R): CA 55.364 55.364 56.180 -0.816 RESID 38 (R): CB 29.419 29.419 32.916 -3.497 RESID 38 (R): H 8.227 8.227 7.856 0.371 RESID 39 (T): N 115.681 115.681 111.842 3.839 RESID 39 (T): C 174.500 174.500 173.335 1.165 RESID 39 (T): CA 61.606 61.606 61.715 -0.109 RESID 39 (T): CB 69.163 69.163 69.021 0.142 RESID 39 (T): H 8.173 8.173 8.085 0.088 RESID 40 (E): N 122.708 122.708 121.196 1.512 RESID 40 (E): C 175.728 175.728 174.654 1.074 RESID 40 (E): CA 55.772 55.772 56.538 -0.766 RESID 40 (E): CB 29.054 29.054 29.164 -0.110 RESID 40 (E): H 8.298 8.298 8.345 -0.047 RESID 41 (A): N 125.922 125.922 121.155 4.767 RESID 41 (A): C 175.557 175.557 176.299 -0.742 RESID 41 (A): CA 49.973 49.973 50.244 -0.271 RESID 41 (A): CB 17.245 17.245 18.977 -1.732 RESID 41 (A): H 8.212 8.212 7.901 0.311 RESID 43 (E): N 120.783 120.783 118.073 2.710 RESID 43 (E): C 177.174 177.174 176.593 0.581 RESID 43 (E): CA 56.341 56.341 56.764 -0.423 RESID 43 (E): CB 29.287 29.287 28.242 1.045 RESID 43 (E): H 8.519 8.519 8.366 0.153 RESID 44 (G): N 110.022 110.022 108.506 1.516 RESID 44 (G): C 174.773 174.773 174.114 0.659 RESID 44 (G): CA 45.028 45.028 45.275 -0.247 RESID 44 (G): H 8.429 8.429 8.490 -0.061 RESID 45 (T): N 112.790 112.790 112.006 0.784 RESID 45 (T): C 175.726 175.726 174.262 1.464 RESID 45 (T): CA 61.987 61.987 62.287 -0.300 RESID 45 (T): CB 69.304 69.304 69.675 -0.371 RESID 45 (T): H 8.125 8.125 7.954 0.171 RESID 46 (E): N 122.752 122.752 120.831 1.921 RESID 46 (E): C 177.419 177.419 176.077 1.342 RESID 46 (E): CA 57.231 57.231 56.747 0.484 RESID 46 (E): CB 28.199 28.199 30.011 -1.812 RESID 46 (E): H 8.765 8.765 8.427 0.338 RESID 47 (S): N 114.895 114.895 112.576 2.319 RESID 47 (S): C 175.826 175.826 174.991 0.835 RESID 47 (S): CA 58.582 58.582 58.275 0.307 RESID 47 (S): CB 62.537 62.537 63.151 -0.614 RESID 47 (S): H 8.355 8.355 7.990 0.365 RESID 48 (E): N 122.429 122.429 122.971 -0.542 RESID 48 (E): C 178.099 178.099 177.520 0.579 RESID 48 (E): CA 58.618 58.618 58.511 0.106 RESID 48 (E): CB 28.475 28.475 29.257 -0.782 RESID 48 (E): H 8.139 8.139 9.024 -0.885 RESID 49 (A): N 120.374 120.374 123.130 -2.756 RESID 49 (A): C 180.843 180.843 179.351 1.492 RESID 49 (A): CA 54.483 54.483 55.039 -0.556 RESID 49 (A): CB 17.435 17.435 18.223 -0.787 RESID 49 (A): H 8.079 8.079 8.426 -0.347 RESID 50 (V): N 118.599 118.599 118.520 0.079 RESID 50 (V): C 176.921 176.921 177.738 -0.817 RESID 50 (V): CA 65.560 65.560 65.496 0.063 RESID 50 (V): CB 30.297 30.297 30.709 -0.412 RESID 50 (V): H 7.419 7.419 8.106 -0.687 RESID 51 (K): N 117.469 117.469 121.246 -3.777 RESID 51 (K): C 179.061 179.061 178.418 0.643 RESID 51 (K): CA 59.223 59.223 59.913 -0.690 RESID 51 (K): CB 30.996 30.996 32.078 -1.082 RESID 51 (K): H 7.359 7.359 7.877 -0.518 RESID 52 (Q): N 115.930 115.930 118.450 -2.520 RESID 52 (Q): C 177.713 177.713 177.497 0.216 RESID 52 (Q): CA 58.476 58.476 58.480 -0.004 RESID 52 (Q): CB 26.568 26.568 28.624 -2.056 RESID 52 (Q): H 8.025 8.025 8.022 0.003 RESID 53 (A): N 119.782 119.782 121.622 -1.840 RESID 53 (A): C 180.008 180.008 179.270 0.738 RESID 53 (A): CA 54.385 54.385 54.077 0.308 RESID 53 (A): CB 17.515 17.515 17.794 -0.280 RESID 53 (A): H 7.655 7.655 7.511 0.144 RESID 54 (L): N 120.443 120.443 119.061 1.382 RESID 54 (L): C 179.330 179.330 177.789 1.541 RESID 54 (L): CA 58.013 58.013 56.611 1.402 RESID 54 (L): CB 40.862 40.862 41.920 -1.058 RESID 54 (L): H 8.419 8.419 7.969 0.450 RESID 55 (R): N 118.423 118.423 120.121 -1.698 RESID 55 (R): C 178.767 178.767 178.120 0.647 RESID 55 (R): CA 60.397 60.397 59.651 0.746 RESID 55 (R): CB 28.743 28.743 30.012 -1.269 RESID 55 (R): H 8.062 8.062 8.076 -0.014 RESID 56 (E): N 115.988 115.988 118.230 -2.242 RESID 56 (E): C 180.090 180.090 178.451 1.639 RESID 56 (E): CA 58.760 58.760 59.322 -0.562 RESID 56 (E): CB 28.354 28.354 29.413 -1.059 RESID 56 (E): H 7.772 7.772 8.324 -0.552 RESID 57 (A): N 122.837 122.837 122.120 0.717 RESID 57 (A): C 181.861 181.861 179.306 2.555 RESID 57 (A): CA 54.634 54.634 54.581 0.053 RESID 57 (A): CB 18.473 18.473 18.297 0.175 RESID 57 (A): H 8.774 8.774 7.295 1.479 RESID 58 (G): N 108.409 108.409 106.193 2.216 RESID 58 (G): C 175.331 175.331 175.615 -0.284 RESID 58 (G): CA 46.668 46.668 46.505 0.163 RESID 58 (G): H 9.073 9.073 7.936 1.137 RESID 59 (D): N 122.074 122.074 121.909 0.165 RESID 59 (D): C 179.023 179.023 177.780 1.243 RESID 59 (D): CA 57.302 57.302 57.547 -0.245 RESID 59 (D): CB 38.842 38.842 41.009 -2.167 RESID 59 (D): H 8.049 8.049 7.947 0.102 RESID 60 (E): N 120.131 120.131 120.191 -0.060 RESID 60 (E): C 178.522 178.522 178.285 0.237 RESID 60 (E): CA 59.009 59.009 58.914 0.095 RESID 60 (E): CB 28.199 28.199 29.467 -1.268 RESID 60 (E): H 8.136 8.136 8.052 0.084 RESID 61 (F): N 121.309 121.309 119.852 1.457 RESID 61 (F): C 176.904 176.904 177.422 -0.518 RESID 61 (F): CA 61.322 61.322 61.476 -0.154 RESID 61 (F): CB 38.609 38.609 39.430 -0.821 RESID 61 (F): H 8.523 8.523 7.983 0.540 RESID 62 (E): N 115.971 115.971 119.300 -3.329 RESID 62 (E): C 177.713 177.713 177.464 0.249 RESID 62 (E): CA 58.191 58.191 58.478 -0.287 RESID 62 (E): CB 28.277 28.277 29.062 -0.785 RESID 62 (E): H 7.969 7.969 8.128 -0.159 RESID 63 (L): N 116.703 116.703 119.936 -3.233 RESID 63 (L): C 178.963 178.963 178.645 0.318 RESID 63 (L): CA 56.412 56.412 57.042 -0.630 RESID 63 (L): CB 41.406 41.406 42.608 -1.202 RESID 63 (L): H 7.347 7.347 7.681 -0.334 RESID 64 (R): N 117.453 117.453 117.910 -0.457 RESID 64 (R): C 177.297 177.297 176.752 0.545 RESID 64 (R): CA 57.337 57.337 57.371 -0.034 RESID 64 (R): CB 29.597 29.597 31.126 -1.529 RESID 64 (R): H 7.995 7.995 7.792 0.203 RESID 65 (Y): N 118.956 118.956 116.678 2.278 RESID 65 (Y): C 175.278 175.278 175.319 -0.041 RESID 65 (Y): CA 55.701 55.701 58.818 -3.117 RESID 65 (Y): CB 35.986 35.986 35.102 0.884 RESID 65 (Y): H 7.909 7.909 7.370 0.539 RESID 66 (R): N 119.438 119.438 120.723 -1.285 RESID 66 (R): C 178.424 178.424 177.822 0.602 RESID 66 (R): CA 58.476 58.476 57.279 1.197 RESID 66 (R): CB 28.821 28.821 30.743 -1.922 RESID 66 (R): H 7.244 7.244 7.545 -0.301 RESID 67 (R): N 118.936 118.936 120.025 -1.089 RESID 67 (R): C 177.542 177.542 178.219 -0.677 RESID 67 (R): CA 57.444 57.444 59.299 -1.855 RESID 67 (R): CB 28.121 28.121 30.003 -1.882 RESID 67 (R): H 8.417 8.417 8.851 -0.434 RESID 68 (A): N 121.797 121.797 121.679 0.118 RESID 68 (A): C 180.337 180.337 179.050 1.287 RESID 68 (A): CA 54.136 54.136 54.740 -0.604 RESID 68 (A): CB 17.467 17.467 18.644 -1.177 RESID 68 (A): H 7.827 7.827 8.503 -0.676 RESID 69 (F): N 115.986 115.986 118.397 -2.411 RESID 69 (F): C 177.468 177.468 177.266 0.202 RESID 69 (F): CA 58.049 58.049 60.840 -2.792 RESID 69 (F): CB 37.599 37.599 39.839 -2.240 RESID 69 (F): H 8.517 8.517 8.254 0.263 RESID 70 (S): N 116.526 116.526 117.271 -0.745 RESID 70 (S): C 177.640 177.640 176.359 1.281 RESID 70 (S): CA 61.073 61.073 62.285 -1.212 RESID 70 (S): CB 61.993 61.993 63.100 -1.107 RESID 70 (S): H 8.152 8.152 8.151 0.001 RESID 71 (D): N 121.181 121.181 121.505 -0.324 RESID 71 (D): C 178.546 178.546 178.630 -0.084 RESID 71 (D): CA 56.448 56.448 57.402 -0.954 RESID 71 (D): CB 39.231 39.231 40.758 -1.526 RESID 71 (D): H 8.356 8.356 7.799 0.557 RESID 72 (L): N 120.747 120.747 120.558 0.189 RESID 72 (L): C 178.963 178.963 178.422 0.541 RESID 72 (L): CA 57.444 57.444 58.166 -0.722 RESID 72 (L): CB 41.017 41.017 41.995 -0.978 RESID 72 (L): H 7.738 7.738 7.453 0.285 RESID 73 (T): N 109.432 109.432 114.476 -5.044 RESID 73 (T): C 177.481 177.481 176.201 1.280 RESID 73 (T): CA 65.128 65.128 66.032 -0.904 RESID 73 (T): CB 67.720 67.720 68.393 -0.673 RESID 73 (T): H 8.296 8.296 7.980 0.316 RESID 74 (S): N 115.862 115.862 115.834 0.028 RESID 74 (S): C 175.361 175.361 175.682 -0.321 RESID 74 (S): CA 60.112 60.112 60.918 -0.806 RESID 74 (S): CB 62.537 62.537 63.024 -0.487 RESID 74 (S): H 7.629 7.629 8.138 -0.509 RESID 75 (Q): N 118.551 118.551 118.596 -0.045 RESID 75 (Q): C 176.316 176.316 176.088 0.228 RESID 75 (Q): CA 56.804 56.804 55.878 0.926 RESID 75 (Q): CB 28.277 28.277 28.962 -0.685 RESID 75 (Q): H 7.640 7.640 7.240 0.400 RESID 76 (L): N 118.313 118.313 115.991 2.322 RESID 76 (L): C 174.160 174.160 176.871 -2.711 RESID 76 (L): CA 54.740 54.740 55.408 -0.668 RESID 76 (L): CB 42.727 42.727 38.469 4.258 RESID 76 (L): H 7.411 7.411 7.364 0.047 RESID 77 (H): N 120.104 120.104 115.968 4.136 RESID 77 (H): C 174.528 174.528 175.692 -1.164 RESID 77 (H): CA 54.207 54.207 58.883 -4.676 RESID 77 (H): CB 27.966 27.966 30.146 -2.180 RESID 77 (H): H 8.117 8.117 7.545 0.572 RESID 78 (I): N 122.298 122.298 115.066 7.232 RESID 78 (I): C 174.240 174.240 174.392 -0.152 RESID 78 (I): CA 61.402 61.402 60.485 0.917 RESID 78 (I): CB 37.591 37.591 39.419 -1.827 RESID 78 (I): H 8.655 8.655 7.645 1.010 RESID 79 (T): N 116.442 116.442 120.188 -3.746 RESID 79 (T): C 174.291 174.291 173.104 1.187 RESID 79 (T): CA 61.632 61.632 63.101 -1.469 RESID 79 (T): CB 68.704 68.704 68.397 0.307 RESID 79 (T): H 8.245 8.245 8.586 -0.341 RESID 84 (Y): N 120.888 120.888 122.483 -1.595 RESID 84 (Y): C 176.708 176.708 176.388 0.320 RESID 84 (Y): CA 60.432 60.432 59.770 0.662 RESID 84 (Y): CB 36.745 36.745 36.739 0.006 RESID 84 (Y): H 8.733 8.733 8.350 0.383 RESID 85 (Q): N 114.530 114.530 118.231 -3.701 RESID 85 (Q): C 178.473 178.473 178.293 0.180 RESID 85 (Q): CA 59.294 59.294 58.539 0.755 RESID 85 (Q): CB 26.801 26.801 27.466 -0.665 RESID 85 (Q): H 8.413 8.413 7.494 0.919 RESID 86 (S): N 114.032 114.032 114.589 -0.557 RESID 86 (S): C 178.473 178.473 176.102 2.371 RESID 86 (S): CA 62.175 62.175 61.266 0.909 RESID 86 (S): CB 63.252 63.252 62.713 0.539 RESID 86 (S): H 7.258 7.258 7.249 0.009 RESID 88 (E): N 119.386 119.386 119.367 0.019 RESID 88 (E): C 177.199 177.199 179.182 -1.983 RESID 88 (E): CA 58.582 58.582 59.986 -1.405 RESID 88 (E): CB 28.976 28.976 28.874 0.102 RESID 88 (E): H 8.534 8.534 7.538 0.996 RESID 89 (Q): N 114.678 114.678 118.441 -3.763 RESID 89 (Q): C 178.669 178.669 178.801 -0.132 RESID 89 (Q): CA 58.582 58.582 58.783 -0.201 RESID 89 (Q): CB 27.422 27.422 28.633 -1.211 RESID 89 (Q): H 7.500 7.500 7.625 -0.125 RESID 90 (V): N 118.174 118.174 120.655 -2.481 RESID 90 (V): C 178.081 178.081 178.558 -0.477 RESID 90 (V): CA 65.555 65.555 66.451 -0.896 RESID 90 (V): CB 30.607 30.607 31.590 -0.983 RESID 90 (V): H 7.017 7.017 7.652 -0.635 RESID 91 (V): N 119.489 119.489 120.895 -1.406 RESID 91 (V): C 177.914 177.914 178.291 -0.377 RESID 91 (V): CA 65.769 65.769 66.631 -0.862 RESID 91 (V): CB 30.291 30.291 30.922 -0.631 RESID 91 (V): H 7.833 7.833 8.710 -0.877 RESID 92 (N): N 117.180 117.180 117.839 -0.659 RESID 92 (N): C 179.110 179.110 177.177 1.933 RESID 92 (N): CA 54.918 54.918 55.735 -0.817 RESID 92 (N): CB 35.968 35.968 38.797 -2.829 RESID 92 (N): H 8.368 8.368 8.509 -0.141 RESID 93 (E): N 118.476 118.476 119.666 -1.190 RESID 93 (E): C 179.355 179.355 179.359 -0.004 RESID 93 (E): CA 58.405 58.405 59.204 -0.799 RESID 93 (E): CB 27.733 27.733 30.136 -2.403 RESID 93 (E): H 7.213 7.213 8.036 -0.823 RESID 94 (L): N 120.889 120.889 120.709 0.180 RESID 94 (L): C 178.473 178.473 178.716 -0.243 RESID 94 (L): CA 57.017 57.017 57.354 -0.337 RESID 94 (L): CB 39.930 39.930 41.960 -2.030 RESID 94 (L): H 7.446 7.446 8.453 -1.007 RESID 95 (F): N 112.902 112.902 118.652 -5.750 RESID 95 (F): C 176.586 176.586 176.144 0.442 RESID 95 (F): CA 57.159 57.159 59.998 -2.839 RESID 95 (F): CB 38.221 38.221 39.035 -0.814 RESID 95 (F): H 6.916 6.916 8.052 -1.136 RESID 96 (R): N 123.729 123.729 117.617 6.112 RESID 96 (R): C 177.272 177.272 177.791 -0.519 RESID 96 (R): CA 59.223 59.223 57.929 1.294 RESID 96 (R): CB 28.432 28.432 30.252 -1.820 RESID 96 (R): H 7.126 7.126 7.617 -0.491 RESID 97 (D): N 116.576 116.576 117.180 -0.604 RESID 97 (D): C 175.687 175.687 176.544 -0.857 RESID 97 (D): CA 53.673 53.673 55.869 -2.196 RESID 97 (D): CB 40.045 40.045 41.244 -1.199 RESID 97 (D): H 8.644 8.644 7.772 0.872 RESID 98 (G): N 108.551 108.551 105.883 2.668 RESID 98 (G): C 172.690 172.690 172.827 -0.137 RESID 98 (G): CA 43.250 43.250 45.553 -2.304 RESID 98 (G): H 7.463 7.463 7.319 0.144 RESID 99 (V): N 120.630 120.630 117.688 2.942 RESID 99 (V): C 174.503 174.503 173.933 0.570 RESID 99 (V): CA 62.318 62.318 63.328 -1.010 RESID 99 (V): CB 30.763 30.763 32.950 -2.187 RESID 99 (V): H 8.184 8.184 8.199 -0.015 RESID 100 (N): N 115.485 115.485 117.491 -2.006 RESID 100 (N): C 175.239 175.239 176.854 -1.615 RESID 100 (N): CA 51.361 51.361 54.419 -3.058 RESID 100 (N): CB 38.920 38.920 38.742 0.178 RESID 100 (N): H 6.241 6.241 7.988 -1.747 RESID 101 (W): N 118.266 118.266 120.561 -2.295 RESID 101 (W): C 178.301 178.301 176.188 2.113 RESID 101 (W): CA 60.539 60.539 59.517 1.022 RESID 101 (W): CB 29.830 29.830 28.811 1.019 RESID 101 (W): H 8.409 8.409 8.638 -0.229 RESID 102 (G): N 106.147 106.147 107.278 -1.131 RESID 102 (G): C 177.640 177.640 175.488 2.152 RESID 102 (G): CA 46.914 46.914 44.377 2.537 RESID 102 (G): H 8.504 8.504 7.472 1.032 RESID 103 (R): N 121.347 121.347 121.377 -0.030 RESID 103 (R): C 177.738 177.738 178.058 -0.320 RESID 103 (R): CA 57.942 57.942 59.431 -1.490 RESID 103 (R): CB 30.219 30.219 30.395 -0.176 RESID 103 (R): H 8.099 8.099 8.149 -0.050 RESID 104 (I): N 120.930 120.930 120.117 0.813 RESID 104 (I): C 178.197 178.197 177.754 0.443 RESID 104 (I): CA 66.535 66.535 65.084 1.451 RESID 104 (I): CB 36.045 36.045 38.233 -2.188 RESID 104 (I): H 7.690 7.690 7.744 -0.054 RESID 105 (V): N 120.938 120.938 118.783 2.155 RESID 105 (V): C 177.854 177.854 177.399 0.455 RESID 105 (V): CA 67.458 67.458 65.942 1.516 RESID 105 (V): CB 30.374 30.374 30.858 -0.484 RESID 105 (V): H 8.245 8.245 7.498 0.747 RESID 106 (A): N 121.165 121.165 120.589 0.576 RESID 106 (A): C 178.284 178.284 178.439 -0.155 RESID 106 (A): CA 54.598 54.598 53.252 1.346 RESID 106 (A): CB 17.515 17.515 17.945 -0.430 RESID 106 (A): H 7.529 7.529 7.200 0.329 RESID 107 (F): N 119.242 119.242 119.750 -0.508 RESID 107 (F): C 176.390 176.390 177.080 -0.690 RESID 107 (F): CA 60.173 60.173 60.171 0.002 RESID 107 (F): CB 37.087 37.087 38.705 -1.618 RESID 107 (F): H 7.974 7.974 7.679 0.295 RESID 108 (F): N 120.009 120.009 118.846 1.163 RESID 108 (F): C 177.640 177.640 177.465 0.175 RESID 108 (F): CA 62.424 62.424 62.256 0.168 RESID 108 (F): CB 35.346 35.346 39.058 -3.712 RESID 108 (F): H 7.946 7.946 8.192 -0.246 RESID 109 (S): N 114.631 114.631 115.374 -0.743 RESID 109 (S): C 177.770 177.770 176.574 1.196 RESID 109 (S): CA 63.349 63.349 61.147 2.202 RESID 109 (S): H 8.424 8.424 7.674 0.750 RESID 110 (F): N 124.230 124.230 120.488 3.742 RESID 110 (F): C 176.708 176.708 178.373 -1.665 RESID 110 (F): CA 59.614 59.614 58.803 0.811 RESID 110 (F): CB 37.444 37.444 37.971 -0.527 RESID 110 (F): H 9.052 9.052 7.483 1.569 RESID 111 (G): N 105.893 105.893 106.811 -0.918 RESID 111 (G): C 176.795 176.795 175.974 0.821 RESID 111 (G): CA 47.376 47.376 46.307 1.069 RESID 111 (G): H 7.926 7.926 8.667 -0.741 RESID 112 (G): N 107.410 107.410 109.423 -2.013 RESID 112 (G): C 174.650 174.650 175.384 -0.734 RESID 112 (G): CA 47.305 47.305 46.301 1.004 RESID 112 (G): H 8.799 8.799 7.859 0.940 RESID 113 (A): N 124.313 124.313 124.978 -0.665 RESID 113 (A): C 181.300 181.300 178.971 2.329 RESID 113 (A): CA 54.527 54.527 54.999 -0.472 RESID 113 (A): CB 17.483 17.483 18.850 -1.367 RESID 113 (A): H 8.212 8.212 7.809 0.403 RESID 114 (L): N 118.878 118.878 118.662 0.216 RESID 114 (L): C 180.286 180.286 178.844 1.442 RESID 114 (L): CA 56.982 56.982 57.711 -0.729 RESID 114 (L): CB 41.017 41.017 41.895 -0.878 RESID 114 (L): H 8.161 8.161 7.838 0.323 RESID 115 (C): N 119.002 119.002 116.859 2.143 RESID 115 (C): C 176.087 176.087 177.001 -0.914 RESID 115 (C): CA 63.944 63.944 63.802 0.142 RESID 115 (C): CB 25.635 25.635 27.107 -1.472 RESID 115 (C): H 8.070 8.070 7.811 0.259 RESID 116 (V): N 118.737 118.737 120.430 -1.693 RESID 116 (V): C 177.494 177.494 178.344 -0.850 RESID 116 (V): CA 66.762 66.762 66.448 0.314 RESID 116 (V): CB 30.763 30.763 31.171 -0.407 RESID 116 (V): H 7.995 7.995 7.666 0.329 RESID 117 (E): N 118.886 118.886 118.265 0.621 RESID 117 (E): C 178.424 178.424 179.028 -0.604 RESID 117 (E): CA 58.760 58.760 58.966 -0.206 RESID 117 (E): CB 28.054 28.054 28.988 -0.934 RESID 117 (E): H 8.059 8.059 7.895 0.164 RESID 118 (S): N 113.417 113.417 115.948 -2.531 RESID 118 (S): C 175.607 175.607 176.261 -0.654 RESID 118 (S): CA 62.638 62.638 61.496 1.142 RESID 118 (S): CB 61.061 61.061 62.834 -1.773 RESID 118 (S): H 7.626 7.626 7.730 -0.104 RESID 119 (V): N 120.612 120.612 121.611 -0.999 RESID 119 (V): C 179.713 179.713 177.890 1.823 RESID 119 (V): CA 66.225 66.225 66.563 -0.338 RESID 119 (V): CB 30.079 30.079 31.138 -1.059 RESID 119 (V): H 7.297 7.297 7.505 -0.208 RESID 120 (D): N 122.546 122.546 118.707 3.839 RESID 120 (D): C 178.057 178.057 177.623 0.434 RESID 120 (D): CA 56.989 56.989 56.643 0.346 RESID 120 (D): CB 39.923 39.923 40.557 -0.634 RESID 120 (D): H 8.264 8.264 8.144 0.120 RESID 121 (K): N 115.636 115.636 117.488 -1.852 RESID 121 (K): C 175.159 175.159 175.927 -0.768 RESID 121 (K): CA 55.260 55.260 56.562 -1.302 RESID 121 (K): CB 30.775 30.775 33.061 -2.286 RESID 121 (K): H 7.558 7.558 7.509 0.049 RESID 122 (E): N 113.915 113.915 117.269 -3.354 RESID 122 (E): C 176.109 176.109 175.592 0.517 RESID 122 (E): CA 57.307 57.307 56.973 0.334 RESID 122 (E): CB 25.332 25.332 28.479 -3.147 RESID 122 (E): H 7.826 7.826 7.748 0.078 RESID 124 (Q): N 119.233 119.233 119.153 0.080 RESID 124 (Q): C 177.640 177.640 177.609 0.031 RESID 124 (Q): CA 59.472 59.472 59.076 0.396 RESID 124 (Q): CB 26.490 26.490 29.231 -2.741 RESID 124 (Q): H 8.626 8.626 7.957 0.669 RESID 125 (V): N 117.011 117.011 114.283 2.728 RESID 125 (V): C 175.826 175.826 176.120 -0.294 RESID 125 (V): CA 63.136 63.136 62.383 0.753 RESID 125 (V): CB 30.297 30.297 31.549 -1.252 RESID 125 (V): H 7.870 7.870 7.906 -0.036 RESID 126 (L): N 117.058 117.058 121.974 -4.916 RESID 126 (L): C 178.096 178.096 178.308 -0.212 RESID 126 (L): CA 55.085 55.085 57.953 -2.868 RESID 126 (L): CB 40.273 40.273 41.922 -1.649 RESID 126 (L): H 7.747 7.747 8.160 -0.413 RESID 127 (V): N 119.457 119.457 115.122 4.335 RESID 127 (V): C 177.150 177.150 178.038 -0.888 RESID 127 (V): CA 67.156 67.156 65.936 1.220 RESID 127 (V): CB 29.753 29.753 30.831 -1.078 RESID 127 (V): H 7.306 7.306 8.406 -1.100 RESID 128 (S): N 110.647 110.647 115.467 -4.820 RESID 128 (S): C 177.222 177.222 176.686 0.536 RESID 128 (S): CA 60.752 60.752 61.658 -0.906 RESID 128 (S): CB 61.605 61.605 62.797 -1.192 RESID 128 (S): H 8.237 8.237 8.457 -0.220 RESID 129 (R): N 123.100 123.100 122.137 0.963 RESID 129 (R): C 175.802 175.802 178.708 -2.906 RESID 129 (R): CA 58.227 58.227 58.653 -0.426 RESID 129 (R): CB 28.199 28.199 30.255 -2.056 RESID 129 (R): H 6.564 6.564 8.009 -1.445 RESID 130 (I): N 118.182 118.182 120.256 -2.074 RESID 130 (I): C 178.156 178.156 177.776 0.380 RESID 130 (I): CA 64.346 64.346 65.782 -1.436 RESID 130 (I): CB 36.682 36.682 37.679 -0.998 RESID 130 (I): H 7.955 7.955 8.588 -0.633 RESID 131 (A): N 119.029 119.029 121.422 -2.393 RESID 131 (A): C 179.593 179.593 179.376 0.217 RESID 131 (A): CA 54.598 54.598 55.315 -0.717 RESID 131 (A): CB 17.388 17.388 17.830 -0.442 RESID 131 (A): H 7.582 7.582 8.716 -1.134 RESID 132 (A): N 120.336 120.336 121.997 -1.661 RESID 132 (A): C 181.095 181.095 179.112 1.983 RESID 132 (A): CA 54.598 54.598 54.697 -0.099 RESID 132 (A): CB 16.701 16.701 18.344 -1.643 RESID 132 (A): H 7.224 7.224 7.518 -0.294 RESID 133 (W): N 121.194 121.194 119.381 1.813 RESID 133 (W): C 179.698 179.698 178.589 1.109 RESID 133 (W): CA 57.302 57.302 59.900 -2.598 RESID 133 (W): CB 27.655 27.655 30.011 -2.356 RESID 133 (W): H 8.925 8.925 8.385 0.540 RESID 134 (M): N 116.987 116.987 119.723 -2.736 RESID 134 (M): C 178.277 178.277 177.747 0.530 RESID 134 (M): CA 59.578 59.578 59.206 0.372 RESID 134 (M): CB 33.559 33.559 32.648 0.911 RESID 134 (M): H 8.863 8.863 8.775 0.088 RESID 135 (A): N 120.523 120.523 120.265 0.258 RESID 135 (A): C 179.298 179.298 179.513 -0.215 RESID 135 (A): CA 55.433 55.433 55.077 0.356 RESID 135 (A): CB 16.637 16.637 18.136 -1.499 RESID 135 (A): H 8.152 8.152 8.055 0.097 RESID 136 (T): N 116.715 116.715 117.863 -1.148 RESID 136 (T): C 175.106 175.106 176.458 -1.352 RESID 136 (T): CA 66.729 66.729 67.201 -0.472 RESID 136 (T): CB 68.441 68.441 69.129 -0.688 RESID 136 (T): H 8.532 8.532 7.732 0.800 RESID 137 (Y): N 123.204 123.204 122.581 0.623 RESID 137 (Y): C 179.592 179.592 177.716 1.876 RESID 137 (Y): CA 63.065 63.065 61.812 1.253 RESID 137 (Y): CB 37.988 37.988 38.591 -0.603 RESID 137 (Y): H 8.809 8.809 8.268 0.541 RESID 138 (L): N 119.247 119.247 120.697 -1.450 RESID 138 (L): C 178.385 178.385 178.218 0.167 RESID 138 (L): CA 58.938 58.938 58.415 0.523 RESID 138 (L): CB 41.708 41.708 42.202 -0.494 RESID 138 (L): H 8.742 8.742 8.847 -0.105 RESID 139 (N): N 117.122 117.122 116.645 0.477 RESID 139 (N): C 176.417 176.417 177.087 -0.670 RESID 139 (N): CA 56.448 56.448 55.635 0.813 RESID 139 (N): CB 38.652 38.652 37.790 0.862 RESID 139 (N): H 8.307 8.307 8.050 0.257 RESID 140 (D): N 115.394 115.394 120.026 -4.632 RESID 140 (D): C 177.919 177.919 176.904 1.015 RESID 140 (D): CA 55.953 55.953 56.589 -0.636 RESID 140 (D): CB 39.386 39.386 40.825 -1.439 RESID 140 (D): H 8.439 8.439 8.311 0.128 RESID 141 (H): N 111.695 111.695 113.423 -1.728 RESID 141 (H): C 175.949 175.949 175.924 0.025 RESID 141 (H): CA 56.057 56.057 56.379 -0.322 RESID 141 (H): CB 29.908 29.908 32.176 -2.268 RESID 141 (H): H 8.043 8.043 7.378 0.665 RESID 142 (L): N 117.054 117.054 122.504 -5.450 RESID 142 (L): C 176.530 176.530 177.660 -1.130 RESID 142 (L): CA 55.309 55.309 58.220 -2.911 RESID 142 (L): CB 42.338 42.338 41.962 0.376 RESID 142 (L): H 7.198 7.198 8.072 -0.874 RESID 143 (E): N 121.335 121.335 119.923 1.412 RESID 143 (E): C 173.964 173.964 175.900 -1.936 RESID 143 (E): CA 60.254 60.254 61.263 -1.009 RESID 143 (E): CB 26.257 26.257 28.161 -1.904 RESID 143 (E): H 8.565 8.565 8.130 0.435 RESID 145 (W): N 117.973 117.973 119.272 -1.299 RESID 145 (W): C 179.526 179.526 177.466 2.060 RESID 145 (W): CA 61.606 61.606 60.536 1.069 RESID 145 (W): CB 27.888 27.888 29.518 -1.630 RESID 145 (W): H 7.078 7.078 8.359 -1.281 RESID 146 (I): N 122.101 122.101 110.922 11.179 RESID 146 (I): C 179.110 179.110 177.356 1.754 RESID 146 (I): CA 65.334 65.334 61.182 4.152 RESID 146 (I): CB 36.822 36.822 38.705 -1.883 RESID 146 (I): H 8.389 8.389 7.485 0.904 RESID 147 (Q): N 116.344 116.344 121.682 -5.338 RESID 147 (Q): C 179.526 179.526 178.024 1.502 RESID 147 (Q): CA 58.013 58.013 59.511 -1.498 RESID 147 (Q): CB 26.723 26.723 28.414 -1.691 RESID 147 (Q): H 8.376 8.376 8.227 0.149 RESID 148 (E): N 118.913 118.913 120.467 -1.554 RESID 148 (E): C 176.880 176.880 178.553 -1.673 RESID 148 (E): CA 57.373 57.373 60.194 -2.821 RESID 148 (E): CB 28.432 28.432 29.326 -0.894 RESID 148 (E): H 7.504 7.504 8.204 -0.700 RESID 149 (N): N 116.616 116.616 113.324 3.292 RESID 149 (N): C 173.964 173.964 176.721 -2.757 RESID 149 (N): CA 53.246 53.246 53.589 -0.343 RESID 149 (N): CB 37.133 37.133 39.240 -2.107 RESID 149 (N): H 7.070 7.070 8.267 -1.197 RESID 150 (G): N 104.750 104.750 106.069 -1.319 RESID 150 (G): C 176.022 176.022 174.590 1.432 RESID 150 (G): CA 45.242 45.242 45.509 -0.267 RESID 150 (G): H 7.313 7.313 8.165 -0.852 RESID 151 (G): N 108.385 108.385 107.884 0.501 RESID 151 (G): C 173.449 173.449 175.077 -1.628 RESID 151 (G): CA 44.032 44.032 44.968 -0.936 RESID 151 (G): H 8.452 8.452 7.396 1.056 RESID 152 (W): N 118.092 118.092 122.586 -4.494 RESID 152 (W): C 178.571 178.571 178.002 0.569 RESID 152 (W): CA 60.077 60.077 62.437 -2.360 RESID 152 (W): CB 28.588 28.588 29.846 -1.258 RESID 152 (W): H 8.644 8.644 9.029 -0.385 RESID 153 (D): N 117.758 117.758 117.833 -0.075 RESID 153 (D): C 179.796 179.796 178.905 0.891 RESID 153 (D): CA 57.302 57.302 57.959 -0.657 RESID 153 (D): CB 39.231 39.231 40.759 -1.528 RESID 153 (D): H 8.827 8.827 8.164 0.663 RESID 154 (T): N 116.817 116.817 117.646 -0.829 RESID 154 (T): C 175.352 175.352 176.417 -1.065 RESID 154 (T): CA 65.910 65.910 66.463 -0.553 RESID 154 (T): CB 67.712 67.712 69.173 -1.461 RESID 154 (T): H 7.494 7.494 7.637 -0.143 RESID 155 (F): N 122.196 122.196 121.620 0.576 RESID 155 (F): C 176.831 176.831 177.593 -0.762 RESID 155 (F): CA 61.286 61.286 60.604 0.682 RESID 155 (F): CB 36.667 36.667 38.130 -1.463 RESID 155 (F): H 6.477 6.477 8.723 -2.246 RESID 156 (V): N 117.387 117.387 119.093 -1.706 RESID 156 (V): C 178.497 178.497 177.752 0.745 RESID 156 (V): CA 66.231 66.231 67.196 -0.965 RESID 156 (V): CB 30.685 30.685 31.579 -0.894 RESID 156 (V): H 7.788 7.788 8.248 -0.460 RESID 157 (E): N 119.876 119.876 120.052 -0.176 RESID 157 (E): C 178.399 178.399 179.279 -0.880 RESID 157 (E): CA 58.760 58.760 59.358 -0.598 RESID 157 (E): CB 28.277 28.277 29.934 -1.657 RESID 157 (E): H 7.409 7.409 8.141 -0.732 RESID 158 (L): N 117.194 117.194 120.441 -3.247 RESID 158 (L): C 178.595 178.595 177.102 1.493 RESID 158 (L): CA 56.377 56.377 56.992 -0.616 RESID 158 (L): CB 42.571 42.571 42.534 0.037 RESID 158 (L): H 7.584 7.584 7.897 -0.313 RESID 159 (Y): N 115.549 115.549 114.863 0.686 RESID 159 (Y): C 177.032 177.032 176.580 0.452 RESID 159 (Y): CA 59.116 59.116 58.112 1.004 RESID 159 (Y): CB 37.599 37.599 39.214 -1.615 RESID 159 (Y): H 8.099 8.099 7.988 0.111 RESID 160 (G): N 108.334 108.334 108.070 0.264 RESID 160 (G): C 173.973 173.973 174.361 -0.388 RESID 160 (G): CA 45.064 45.064 44.928 0.136 RESID 160 (G): H 8.020 8.020 7.544 0.476 RESID 161 (N): N 118.189 118.189 119.401 -1.212 RESID 161 (N): C 175.513 175.513 173.859 1.654 RESID 161 (N): CA 53.104 53.104 52.921 0.183 RESID 161 (N): CB 38.203 38.203 41.820 -3.617 RESID 161 (N): H 8.327 8.327 7.838 0.489 RESID 162 (N): N 119.022 119.022 119.508 -0.486 RESID 162 (N): C 175.690 175.690 174.716 0.974 RESID 162 (N): CA 53.424 53.424 53.088 0.336 RESID 162 (N): CB 38.203 38.203 38.555 -0.352 RESID 162 (N): H 8.363 8.363 8.627 -0.264 RESID 163 (A): N 123.275 123.275 122.843 0.432 RESID 163 (A): C 178.598 178.598 177.377 1.221 RESID 163 (A): CA 53.238 53.238 52.865 0.373 RESID 163 (A): CB 17.611 17.611 19.366 -1.755 RESID 163 (A): H 8.103 8.103 7.930 0.173 RESID 164 (A): N 121.521 121.521 120.034 1.487 RESID 164 (A): C 178.642 178.642 178.999 -0.357 RESID 164 (A): CA 52.584 52.584 52.053 0.531 RESID 164 (A): CB 17.819 17.819 19.034 -1.215 RESID 164 (A): H 8.053 8.053 8.054 -0.001 RESID 165 (A): N 122.101 122.101 121.532 0.569 RESID 165 (A): C 179.124 179.124 178.834 0.290 RESID 165 (A): CA 53.139 53.139 54.282 -1.143 RESID 165 (A): CB 17.978 17.978 18.292 -0.314 RESID 165 (A): H 7.949 7.949 8.585 -0.636 RESID 166 (E): N 118.381 118.381 118.674 -0.293 RESID 166 (E): C 177.664 177.664 177.197 0.467 RESID 166 (E): CA 57.088 57.088 56.957 0.131 RESID 166 (E): CB 28.354 28.354 29.094 -0.740 RESID 166 (E): H 8.202 8.202 8.686 -0.484 RESID 167 (S): N 115.193 115.193 115.239 -0.046 RESID 167 (S): C 175.312 175.312 175.313 -0.001 RESID 167 (S): CA 58.831 58.831 59.931 -1.100 RESID 167 (S): CB 62.537 62.537 64.269 -1.732 RESID 167 (S): H 8.029 8.029 7.814 0.215 RESID 168 (R): N 121.696 121.696 119.605 2.091 RESID 168 (R): C 176.880 176.880 174.299 2.581 RESID 168 (R): CA 56.163 56.163 57.353 -1.190 RESID 168 (R): CB 29.209 29.209 28.830 0.379 RESID 168 (R): H 7.967 7.967 8.139 -0.172 RESID 169 (K): N 120.917 120.917 118.435 2.482 RESID 169 (K): C 177.640 177.640 175.130 2.510 RESID 169 (K): CA 56.697 56.697 56.022 0.675 RESID 169 (K): CB 31.462 31.462 34.639 -3.177 RESID 169 (K): H 8.011 8.011 7.767 0.244 RESID 170 (G): N 109.155 109.155 109.418 -0.263 RESID 170 (G): C 174.479 174.479 172.636 1.843 RESID 170 (G): CA 45.064 45.064 44.661 0.403 RESID 170 (G): H 8.329 8.329 8.830 -0.501 RESID 171 (Q): N 119.292 119.292 118.577 0.715 RESID 171 (Q): C 176.463 176.463 174.401 2.062 RESID 171 (Q): CA 55.666 55.666 55.246 0.420 RESID 171 (Q): CB 28.199 28.199 30.466 -2.267 RESID 171 (Q): H 8.035 8.035 8.784 -0.749 RESID 172 (E): N 121.703 121.703 120.452 1.251 RESID 172 (E): C 176.414 176.414 174.674 1.740 RESID 172 (E): CA 56.341 56.341 56.938 -0.597 RESID 172 (E): CB 28.821 28.821 29.844 -1.023 RESID 172 (E): H 8.405 8.405 8.410 -0.005 RESID 173 (R): N 121.852 121.852 122.380 -0.528 RESID 173 (R): C 176.365 176.365 174.982 1.383 RESID 173 (R): CA 56.199 56.199 55.934 0.265 RESID 173 (R): CB 29.131 29.131 31.246 -2.115 RESID 173 (R): H 8.335 8.335 8.318 0.017 RESID 174 (L): N 122.640 122.640 123.680 -1.040 RESID 174 (L): C 176.523 176.523 175.064 1.459 RESID 174 (L): CA 54.768 54.768 55.747 -0.979 RESID 174 (L): CB 40.784 40.784 43.741 -2.957 RESID 174 (L): H 8.082 8.082 8.564 -0.482 RESID 175 (E): N 125.909 125.909 124.873 1.036 RESID 175 (E): C 181.029 181.029 174.667 6.362 RESID 175 (E): CA 57.398 57.398 56.020 1.378 RESID 175 (E): CB 30.050 30.050 31.823 -1.774 RESID 175 (E): H 7.785 7.785 8.414 -0.629 N HA C CA CB H RESID 5 (M): 1.591 ----- -1.535 -0.865 -0.159 -0.071 RESID 6 (S): -0.806 ----- -0.452 -2.712 0.095 -0.100 RESID 7 (Q): 2.382 ----- -1.120 -2.539 -0.144 0.070 RESID 8 (S): -0.010 ----- -0.145 -2.527 -0.427 0.031 RESID 9 (N): 1.446 ----- 0.391 -0.375 -1.520 1.023 RESID 10 (R): -1.018 ----- -0.913 -0.325 -1.824 -0.404 RESID 11 (E): -2.566 ----- 1.062 -0.129 -1.388 -0.467 RESID 12 (L): -1.573 ----- 0.118 -0.356 -1.013 -0.267 RESID 13 (V): -1.643 ----- -0.236 0.889 -0.693 -0.466 RESID 14 (V): -3.507 ----- 1.848 0.566 -1.250 0.532 RESID 15 (D): -1.242 ----- -0.513 0.731 1.918 -0.447 RESID 16 (F): 1.992 ----- 0.293 2.409 0.220 0.708 RESID 17 (L): -4.901 ----- 1.365 -0.408 -1.371 0.371 RESID 18 (S): -1.795 ----- 0.780 -0.428 -0.270 0.320 RESID 19 (Y): 1.658 ----- 1.223 -0.048 -1.648 -0.555 RESID 20 (K): -1.154 ----- 2.117 -1.941 -3.694 0.238 RESID 21 (L): -1.920 ----- 1.931 -0.053 -2.176 0.707 RESID 22 (S): 4.845 ----- 3.211 0.916 ----- 0.954 RESID 23 (Q): 1.309 ----- 0.322 0.879 -0.726 -0.025 RESID 24 (K): -1.544 ----- 0.060 -1.663 -1.846 -0.438 RESID 25 (G): -0.923 ----- 0.687 -1.031 ----- -0.080 RESID 26 (Y): -0.595 ----- 0.968 -2.206 -1.001 0.209 RESID 27 (S): -6.912 ----- -1.498 -2.864 0.569 -0.582 RESID 28 (W): 0.187 ----- -1.764 -0.948 1.206 0.574 RESID 29 (S): -1.982 ----- -0.884 -0.916 -0.637 -0.139 RESID 30 (Q): -0.649 ----- -0.132 -0.855 -1.455 -0.442 RESID 31 (F): -1.317 ----- -0.075 -2.362 1.658 -0.392 RESID 32 (S): -3.413 ----- -1.229 -3.232 0.622 -1.068 RESID 33 (D): -4.720 ----- 0.649 -1.591 0.260 -0.443 RESID 34 (V): 5.115 ----- 0.195 -0.889 1.902 -0.019 RESID 35 (E): 6.501 ----- 0.599 -1.765 -0.614 0.816 RESID 36 (E): 3.168 ----- 0.181 -0.943 -1.016 -0.594 RESID 37 (N): 0.937 ----- 0.897 -0.878 -0.213 0.164 RESID 38 (R): 0.730 ----- 1.972 -0.816 -3.497 0.371 RESID 39 (T): 3.839 ----- 1.165 -0.109 0.142 0.088 RESID 40 (E): 1.512 ----- 1.074 -0.766 -0.110 -0.047 RESID 41 (A): 4.767 ----- -0.742 -0.271 -1.732 0.311 RESID 43 (E): 2.710 ----- 0.581 -0.423 1.045 0.153 RESID 44 (G): 1.516 ----- 0.659 -0.247 ----- -0.061 RESID 45 (T): 0.784 ----- 1.464 -0.300 -0.371 0.171 RESID 46 (E): 1.921 ----- 1.342 0.484 -1.812 0.338 RESID 47 (S): 2.319 ----- 0.835 0.307 -0.614 0.365 RESID 48 (E): -0.542 ----- 0.579 0.106 -0.782 -0.885 RESID 49 (A): -2.756 ----- 1.492 -0.556 -0.787 -0.347 RESID 50 (V): 0.079 ----- -0.817 0.063 -0.412 -0.687 RESID 51 (K): -3.777 ----- 0.643 -0.690 -1.082 -0.518 RESID 52 (Q): -2.520 ----- 0.216 -0.004 -2.056 0.003 RESID 53 (A): -1.840 ----- 0.738 0.308 -0.280 0.144 RESID 54 (L): 1.382 ----- 1.541 1.402 -1.058 0.450 RESID 55 (R): -1.698 ----- 0.647 0.746 -1.269 -0.014 RESID 56 (E): -2.242 ----- 1.639 -0.562 -1.059 -0.552 RESID 57 (A): 0.717 ----- 2.555 0.053 0.175 1.479 RESID 58 (G): 2.216 ----- -0.284 0.163 ----- 1.137 RESID 59 (D): 0.165 ----- 1.243 -0.245 -2.167 0.102 RESID 60 (E): -0.060 ----- 0.237 0.095 -1.268 0.084 RESID 61 (F): 1.457 ----- -0.518 -0.154 -0.821 0.540 RESID 62 (E): -3.329 ----- 0.249 -0.287 -0.785 -0.159 RESID 63 (L): -3.233 ----- 0.318 -0.630 -1.202 -0.334 RESID 64 (R): -0.457 ----- 0.545 -0.034 -1.529 0.203 RESID 65 (Y): 2.278 ----- -0.041 -3.117 0.884 0.539 RESID 66 (R): -1.285 ----- 0.602 1.197 -1.922 -0.301 RESID 67 (R): -1.089 ----- -0.677 -1.855 -1.882 -0.434 RESID 68 (A): 0.118 ----- 1.287 -0.604 -1.177 -0.676 RESID 69 (F): -2.411 ----- 0.202 -2.792 -2.240 0.263 RESID 70 (S): -0.745 ----- 1.281 -1.212 -1.107 0.001 RESID 71 (D): -0.324 ----- -0.084 -0.954 -1.526 0.557 RESID 72 (L): 0.189 ----- 0.541 -0.722 -0.978 0.285 RESID 73 (T): -5.044 ----- 1.280 -0.904 -0.673 0.316 RESID 74 (S): 0.028 ----- -0.321 -0.806 -0.487 -0.509 RESID 75 (Q): -0.045 ----- 0.228 0.926 -0.685 0.400 RESID 76 (L): 2.322 ----- -2.711 -0.668 4.258 0.047 RESID 77 (H): 4.136 ----- -1.164 -4.676 -2.180 0.572 RESID 78 (I): 7.232 ----- -0.152 0.917 -1.827 1.010 RESID 79 (T): -3.746 ----- 1.187 -1.469 0.307 -0.341 RESID 84 (Y): -1.595 ----- 0.320 0.662 0.006 0.383 RESID 85 (Q): -3.701 ----- 0.180 0.755 -0.665 0.919 RESID 86 (S): -0.557 ----- 2.371 0.909 0.539 0.009 RESID 88 (E): 0.019 ----- -1.983 -1.405 0.102 0.996 RESID 89 (Q): -3.763 ----- -0.132 -0.201 -1.211 -0.125 RESID 90 (V): -2.481 ----- -0.477 -0.896 -0.983 -0.635 RESID 91 (V): -1.406 ----- -0.377 -0.862 -0.631 -0.877 RESID 92 (N): -0.659 ----- 1.933 -0.817 -2.829 -0.141 RESID 93 (E): -1.190 ----- -0.004 -0.799 -2.403 -0.823 RESID 94 (L): 0.180 ----- -0.243 -0.337 -2.030 -1.007 RESID 95 (F): -5.750 ----- 0.442 -2.839 -0.814 -1.136 RESID 96 (R): 6.112 ----- -0.519 1.294 -1.820 -0.491 RESID 97 (D): -0.604 ----- -0.857 -2.196 -1.199 0.872 RESID 98 (G): 2.668 ----- -0.137 -2.304 ----- 0.144 RESID 99 (V): 2.942 ----- 0.570 -1.010 -2.187 -0.015 RESID 100 (N): -2.006 ----- -1.615 -3.058 0.178 -1.747 RESID 101 (W): -2.295 ----- 2.113 1.022 1.019 -0.229 RESID 102 (G): -1.131 ----- 2.152 2.537 ----- 1.032 RESID 103 (R): -0.030 ----- -0.320 -1.490 -0.176 -0.050 RESID 104 (I): 0.813 ----- 0.443 1.451 -2.188 -0.054 RESID 105 (V): 2.155 ----- 0.455 1.516 -0.484 0.747 RESID 106 (A): 0.576 ----- -0.155 1.346 -0.430 0.329 RESID 107 (F): -0.508 ----- -0.690 0.002 -1.618 0.295 RESID 108 (F): 1.163 ----- 0.175 0.168 -3.712 -0.246 RESID 109 (S): -0.743 ----- 1.196 2.202 ----- 0.750 RESID 110 (F): 3.742 ----- -1.665 0.811 -0.527 1.569 RESID 111 (G): -0.918 ----- 0.821 1.069 ----- -0.741 RESID 112 (G): -2.013 ----- -0.734 1.004 ----- 0.940 RESID 113 (A): -0.665 ----- 2.329 -0.472 -1.367 0.403 RESID 114 (L): 0.216 ----- 1.442 -0.729 -0.878 0.323 RESID 115 (C): 2.143 ----- -0.914 0.142 -1.472 0.259 RESID 116 (V): -1.693 ----- -0.850 0.314 -0.407 0.329 RESID 117 (E): 0.621 ----- -0.604 -0.206 -0.934 0.164 RESID 118 (S): -2.531 ----- -0.654 1.142 -1.773 -0.104 RESID 119 (V): -0.999 ----- 1.823 -0.338 -1.059 -0.208 RESID 120 (D): 3.839 ----- 0.434 0.346 -0.634 0.120 RESID 121 (K): -1.852 ----- -0.768 -1.302 -2.286 0.049 RESID 122 (E): -3.354 ----- 0.517 0.334 -3.147 0.078 RESID 124 (Q): 0.080 ----- 0.031 0.396 -2.741 0.669 RESID 125 (V): 2.728 ----- -0.294 0.753 -1.252 -0.036 RESID 126 (L): -4.916 ----- -0.212 -2.868 -1.649 -0.413 RESID 127 (V): 4.335 ----- -0.888 1.220 -1.078 -1.100 RESID 128 (S): -4.820 ----- 0.536 -0.906 -1.192 -0.220 RESID 129 (R): 0.963 ----- -2.906 -0.426 -2.056 -1.445 RESID 130 (I): -2.074 ----- 0.380 -1.436 -0.998 -0.633 RESID 131 (A): -2.393 ----- 0.217 -0.717 -0.442 -1.134 RESID 132 (A): -1.661 ----- 1.983 -0.099 -1.643 -0.294 RESID 133 (W): 1.813 ----- 1.109 -2.598 -2.356 0.540 RESID 134 (M): -2.736 ----- 0.530 0.372 0.911 0.088 RESID 135 (A): 0.258 ----- -0.215 0.356 -1.499 0.097 RESID 136 (T): -1.148 ----- -1.352 -0.472 -0.688 0.800 RESID 137 (Y): 0.623 ----- 1.876 1.253 -0.603 0.541 RESID 138 (L): -1.450 ----- 0.167 0.523 -0.494 -0.105 RESID 139 (N): 0.477 ----- -0.670 0.813 0.862 0.257 RESID 140 (D): -4.632 ----- 1.015 -0.636 -1.439 0.128 RESID 141 (H): -1.728 ----- 0.025 -0.322 -2.268 0.665 RESID 142 (L): -5.450 ----- -1.130 -2.911 0.376 -0.874 RESID 143 (E): 1.412 ----- -1.936 -1.009 -1.904 0.435 RESID 145 (W): -1.299 ----- 2.060 1.069 -1.630 -1.281 RESID 146 (I): 11.179 ----- 1.754 4.152 -1.883 0.904 RESID 147 (Q): -5.338 ----- 1.502 -1.498 -1.691 0.149 RESID 148 (E): -1.554 ----- -1.673 -2.821 -0.894 -0.700 RESID 149 (N): 3.292 ----- -2.757 -0.343 -2.107 -1.197 RESID 150 (G): -1.319 ----- 1.432 -0.267 ----- -0.852 RESID 151 (G): 0.501 ----- -1.628 -0.936 ----- 1.056 RESID 152 (W): -4.494 ----- 0.569 -2.360 -1.258 -0.385 RESID 153 (D): -0.075 ----- 0.891 -0.657 -1.528 0.663 RESID 154 (T): -0.829 ----- -1.065 -0.553 -1.461 -0.143 RESID 155 (F): 0.576 ----- -0.762 0.682 -1.463 -2.246 RESID 156 (V): -1.706 ----- 0.745 -0.965 -0.894 -0.460 RESID 157 (E): -0.176 ----- -0.880 -0.598 -1.657 -0.732 RESID 158 (L): -3.247 ----- 1.493 -0.616 0.037 -0.313 RESID 159 (Y): 0.686 ----- 0.452 1.004 -1.615 0.111 RESID 160 (G): 0.264 ----- -0.388 0.136 ----- 0.476 RESID 161 (N): -1.212 ----- 1.654 0.183 -3.617 0.489 RESID 162 (N): -0.486 ----- 0.974 0.336 -0.352 -0.264 RESID 163 (A): 0.432 ----- 1.221 0.373 -1.755 0.173 RESID 164 (A): 1.487 ----- -0.357 0.531 -1.215 -0.001 RESID 165 (A): 0.569 ----- 0.290 -1.143 -0.314 -0.636 RESID 166 (E): -0.293 ----- 0.467 0.131 -0.740 -0.484 RESID 167 (S): -0.046 ----- -0.001 -1.100 -1.732 0.215 RESID 168 (R): 2.091 ----- 2.581 -1.190 0.379 -0.172 RESID 169 (K): 2.482 ----- 2.510 0.675 -3.177 0.244 RESID 170 (G): -0.263 ----- 1.843 0.403 ----- -0.501 RESID 171 (Q): 0.715 ----- 2.062 0.420 -2.267 -0.749 RESID 172 (E): 1.251 ----- 1.740 -0.597 -1.023 -0.005 RESID 173 (R): -0.528 ----- 1.383 0.265 -2.115 0.017 RESID 174 (L): -1.040 ----- 1.459 -0.979 -2.957 -0.482 RESID 175 (E): 1.036 ----- 6.362 1.378 -1.774 -0.629 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 164 Average Difference: 0.237 +/- 2.621 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: 1.288 ppm Count: 164 Average Difference: -0.355 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 164 Average Difference: 0.401 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 151 Average Difference: 1.011 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 164 Average Difference: 0.024 +/- 0.605 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 122.808 1.978 RESID 4 (A): C 178.272 178.272 178.526 -0.254 RESID 4 (A): CA 52.566 52.566 54.156 -1.590 RESID 4 (A): CB 18.234 18.234 19.241 -1.008 RESID 4 (A): H 8.414 8.414 8.352 0.062 RESID 5 (M): N 119.681 119.681 114.938 4.743 RESID 5 (M): C 176.929 176.929 176.528 0.401 RESID 5 (M): CA 55.594 55.594 55.594 0.000 RESID 5 (M): CB 31.540 31.540 32.536 -0.996 RESID 5 (M): H 8.336 8.336 8.038 0.298 RESID 6 (S): N 116.162 116.162 117.165 -1.003 RESID 6 (S): C 175.924 175.924 175.967 -0.043 RESID 6 (S): CA 59.009 59.009 61.035 -2.026 RESID 6 (S): CB 62.537 62.537 63.166 -0.630 RESID 6 (S): H 8.272 8.272 8.260 0.012 RESID 7 (Q): N 122.263 122.263 120.136 2.127 RESID 7 (Q): C 177.027 177.027 177.826 -0.799 RESID 7 (Q): CA 56.270 56.270 58.863 -2.593 RESID 7 (Q): CB 27.739 27.739 28.078 -0.339 RESID 7 (Q): H 8.314 8.314 8.248 0.066 RESID 8 (S): N 116.625 116.625 115.469 1.156 RESID 8 (S): C 176.457 176.457 176.374 0.083 RESID 8 (S): CA 59.650 59.650 61.488 -1.838 RESID 8 (S): CB 62.226 62.226 62.959 -0.733 RESID 8 (S): H 8.333 8.333 7.863 0.470 RESID 9 (N): N 121.307 121.307 120.966 0.341 RESID 9 (N): C 177.419 177.419 177.245 0.174 RESID 9 (N): CA 55.487 55.487 56.087 -0.599 RESID 9 (N): CB 37.133 37.133 38.225 -1.093 RESID 9 (N): H 8.611 8.611 8.219 0.392 RESID 10 (R): N 119.830 119.830 121.251 -1.421 RESID 10 (R): C 177.615 177.615 178.321 -0.706 RESID 10 (R): CA 59.258 59.258 59.743 -0.485 RESID 10 (R): CB 28.199 28.199 30.340 -2.141 RESID 10 (R): H 7.996 7.996 8.642 -0.646 RESID 11 (E): N 117.270 117.270 119.023 -1.753 RESID 11 (E): C 179.649 179.649 178.633 1.016 RESID 11 (E): CA 59.009 59.009 59.353 -0.344 RESID 11 (E): CB 28.121 28.121 29.453 -1.332 RESID 11 (E): H 7.885 7.885 8.397 -0.512 RESID 12 (L): N 119.900 119.900 121.131 -1.231 RESID 12 (L): C 178.473 178.473 178.254 0.219 RESID 12 (L): CA 57.693 57.693 58.461 -0.767 RESID 12 (L): CB 40.629 40.629 41.900 -1.271 RESID 12 (L): H 7.691 7.691 7.874 -0.183 RESID 13 (V): N 117.320 117.320 118.276 -0.956 RESID 13 (V): C 177.272 177.272 178.520 -1.248 RESID 13 (V): CA 67.156 67.156 66.696 0.460 RESID 13 (V): CB 31.229 31.229 31.112 0.117 RESID 13 (V): H 7.629 7.629 7.674 -0.045 RESID 14 (V): N 116.659 116.659 120.347 -3.688 RESID 14 (V): C 178.718 178.718 177.964 0.754 RESID 14 (V): CA 66.516 66.516 66.855 -0.339 RESID 14 (V): CB 30.374 30.374 31.478 -1.104 RESID 14 (V): H 8.210 8.210 7.883 0.327 RESID 15 (D): N 120.374 120.374 121.264 -0.890 RESID 15 (D): C 177.557 177.557 178.605 -1.048 RESID 15 (D): CA 58.476 58.476 56.907 1.569 RESID 15 (D): CB 42.553 42.553 40.596 1.958 RESID 15 (D): H 7.967 7.967 8.642 -0.675 RESID 16 (F): N 119.864 119.864 121.565 -1.701 RESID 16 (F): C 178.252 178.252 177.184 1.068 RESID 16 (F): CA 62.780 62.780 60.643 2.137 RESID 16 (F): CB 39.060 39.060 38.970 0.090 RESID 16 (F): H 8.228 8.228 8.155 0.073 RESID 17 (L): N 116.312 116.312 118.934 -2.622 RESID 17 (L): C 179.649 179.649 178.790 0.859 RESID 17 (L): CA 57.764 57.764 57.906 -0.142 RESID 17 (L): CB 40.085 40.085 41.481 -1.396 RESID 17 (L): H 8.766 8.766 8.159 0.607 RESID 18 (S): N 113.715 113.715 116.456 -2.741 RESID 18 (S): C 177.362 177.362 176.780 0.582 RESID 18 (S): CA 61.948 61.948 61.410 0.538 RESID 18 (S): CB 63.003 63.003 63.387 -0.384 RESID 18 (S): H 8.384 8.384 8.098 0.286 RESID 19 (Y): N 124.570 124.570 122.995 1.575 RESID 19 (Y): C 178.415 178.415 177.963 0.452 RESID 19 (Y): CA 59.764 59.764 61.194 -1.430 RESID 19 (Y): CB 37.016 37.016 38.157 -1.141 RESID 19 (Y): H 8.155 8.155 8.704 -0.549 RESID 20 (K): N 119.739 119.739 120.033 -0.294 RESID 20 (K): C 180.456 180.456 178.748 1.708 RESID 20 (K): CA 56.488 56.488 58.077 -1.589 RESID 20 (K): CB 28.159 28.159 32.045 -3.886 RESID 20 (K): H 8.224 8.224 7.776 0.448 RESID 21 (L): N 118.092 118.092 120.397 -2.305 RESID 21 (L): C 179.989 179.989 177.850 2.139 RESID 21 (L): CA 58.126 58.126 58.276 -0.150 RESID 21 (L): CB 39.608 39.608 42.004 -2.396 RESID 21 (L): H 8.586 8.586 7.754 0.832 RESID 22 (S): N 117.304 117.304 112.924 4.380 RESID 22 (S): C 180.152 180.152 177.321 2.831 RESID 22 (S): CA 61.287 61.287 60.475 0.812 RESID 22 (S): H 8.266 8.266 7.643 0.623 RESID 23 (Q): N 122.497 122.497 120.024 2.473 RESID 23 (Q): C 177.297 177.297 176.924 0.373 RESID 23 (Q): CA 57.942 57.942 58.088 -0.146 RESID 23 (Q): CB 27.811 27.811 28.928 -1.117 RESID 23 (Q): H 7.571 7.571 7.949 -0.378 RESID 24 (K): N 116.038 116.038 117.314 -1.276 RESID 24 (K): C 175.704 175.704 175.679 0.025 RESID 24 (K): CA 53.495 53.495 55.819 -2.324 RESID 24 (K): CB 31.229 31.229 33.130 -1.901 RESID 24 (K): H 7.134 7.134 7.482 -0.348 RESID 25 (G): N 105.283 105.283 108.118 -2.835 RESID 25 (G): C 174.013 174.013 173.742 0.271 RESID 25 (G): CA 44.779 44.779 45.533 -0.755 RESID 25 (G): H 7.483 7.483 7.872 -0.389 RESID 26 (Y): N 119.547 119.547 119.366 0.181 RESID 26 (Y): C 175.122 175.122 174.050 1.072 RESID 26 (Y): CA 55.132 55.132 56.892 -1.760 RESID 26 (Y): CB 40.080 40.080 41.888 -1.808 RESID 26 (Y): H 7.788 7.788 7.683 0.105 RESID 27 (S): N 115.088 115.088 118.938 -3.850 RESID 27 (S): C 174.452 174.452 175.595 -1.143 RESID 27 (S): CA 56.306 56.306 58.744 -2.438 RESID 27 (S): CB 63.921 63.921 63.653 0.268 RESID 27 (S): H 8.473 8.473 8.936 -0.463 RESID 28 (W): N 127.014 127.014 127.772 -0.758 RESID 28 (W): C 177.002 177.002 177.944 -0.942 RESID 28 (W): CA 59.472 59.472 60.037 -0.565 RESID 28 (W): CB 29.830 29.830 29.007 0.823 RESID 28 (W): H 8.897 8.897 8.894 0.003 RESID 29 (S): N 112.044 112.044 109.624 2.420 RESID 29 (S): C 175.106 175.106 175.334 -0.228 RESID 29 (S): CA 59.472 59.472 59.383 0.089 RESID 29 (S): CB 62.226 62.226 62.519 -0.293 RESID 29 (S): H 8.129 8.129 8.188 -0.059 RESID 30 (Q): N 119.160 119.160 120.557 -1.397 RESID 30 (Q): C 176.218 176.218 175.480 0.738 RESID 30 (Q): CA 56.412 56.412 56.357 0.055 RESID 30 (Q): CB 27.578 27.578 28.885 -1.307 RESID 30 (Q): H 7.370 7.370 7.517 -0.147 RESID 31 (F): N 116.277 116.277 115.768 0.509 RESID 31 (F): C 175.217 175.217 174.880 0.337 RESID 31 (F): CA 56.234 56.234 58.930 -2.696 RESID 31 (F): CB 39.066 39.066 35.906 3.160 RESID 31 (F): H 7.248 7.248 7.174 0.074 RESID 32 (S): N 113.683 113.683 117.104 -3.421 RESID 32 (S): C 173.793 173.793 173.866 -0.073 RESID 32 (S): CA 57.124 57.124 57.449 -0.325 RESID 32 (S): CB 63.081 63.081 63.053 0.028 RESID 32 (S): H 7.242 7.242 7.859 -0.617 RESID 33 (D): N 122.195 122.195 123.731 -1.536 RESID 33 (D): C 176.394 176.394 175.072 1.322 RESID 33 (D): CA 53.748 53.748 55.372 -1.624 RESID 33 (D): CB 40.398 40.398 40.145 0.253 RESID 33 (D): H 8.257 8.257 8.790 -0.533 RESID 34 (V): N 118.913 118.913 117.648 1.265 RESID 34 (V): C 176.328 176.328 175.543 0.785 RESID 34 (V): CA 61.891 61.891 62.014 -0.124 RESID 34 (V): CB 32.015 32.015 32.168 -0.153 RESID 34 (V): H 7.852 7.852 7.806 0.046 RESID 35 (E): N 124.205 124.205 118.795 5.410 RESID 35 (E): C 176.586 176.586 175.364 1.222 RESID 35 (E): CA 56.057 56.057 57.832 -1.775 RESID 35 (E): CB 28.898 28.898 29.707 -0.809 RESID 35 (E): H 8.401 8.401 8.017 0.384 RESID 36 (E): N 121.670 121.670 119.853 1.817 RESID 36 (E): C 176.218 176.218 175.583 0.635 RESID 36 (E): CA 55.988 55.988 56.623 -0.635 RESID 36 (E): CB 29.442 29.442 30.204 -0.762 RESID 36 (E): H 8.239 8.239 8.559 -0.320 RESID 37 (N): N 119.252 119.252 122.589 -3.337 RESID 37 (N): C 175.003 175.003 175.743 -0.740 RESID 37 (N): CA 52.655 52.655 53.403 -0.748 RESID 37 (N): CB 38.212 38.212 38.977 -0.765 RESID 37 (N): H 8.412 8.412 8.662 -0.250 RESID 38 (R): N 121.622 121.622 120.766 0.856 RESID 38 (R): C 176.610 176.610 176.641 -0.031 RESID 38 (R): CA 55.364 55.364 56.986 -1.622 RESID 38 (R): CB 29.419 29.419 30.765 -1.346 RESID 38 (R): H 8.227 8.227 8.205 0.022 RESID 39 (T): N 115.681 115.681 111.131 4.550 RESID 39 (T): C 174.500 174.500 174.076 0.424 RESID 39 (T): CA 61.606 61.606 62.022 -0.416 RESID 39 (T): CB 69.163 69.163 69.778 -0.614 RESID 39 (T): H 8.173 8.173 8.260 -0.087 RESID 40 (E): N 122.708 122.708 120.611 2.097 RESID 40 (E): C 175.728 175.728 174.732 0.996 RESID 40 (E): CA 55.772 55.772 57.118 -1.346 RESID 40 (E): CB 29.054 29.054 30.159 -1.105 RESID 40 (E): H 8.298 8.298 8.342 -0.044 RESID 41 (A): N 125.922 125.922 124.525 1.397 RESID 41 (A): C 175.557 175.557 175.642 -0.085 RESID 41 (A): CA 49.973 49.973 51.105 -1.132 RESID 41 (A): CB 17.245 17.245 19.513 -2.268 RESID 41 (A): H 8.212 8.212 8.295 -0.083 RESID 43 (E): N 120.783 120.783 119.174 1.609 RESID 43 (E): C 177.174 177.174 177.524 -0.350 RESID 43 (E): CA 56.341 56.341 56.821 -0.480 RESID 43 (E): CB 29.287 29.287 29.815 -0.528 RESID 43 (E): H 8.519 8.519 8.870 -0.350 RESID 44 (G): N 110.022 110.022 107.499 2.523 RESID 44 (G): C 174.773 174.773 174.191 0.582 RESID 44 (G): CA 45.028 45.028 45.443 -0.415 RESID 44 (G): H 8.429 8.429 8.496 -0.067 RESID 45 (T): N 112.790 112.790 113.370 -0.580 RESID 45 (T): C 175.726 175.726 174.963 0.763 RESID 45 (T): CA 61.987 61.987 61.070 0.917 RESID 45 (T): CB 69.304 69.304 69.263 0.041 RESID 45 (T): H 8.125 8.125 7.676 0.449 RESID 46 (E): N 122.752 122.752 125.937 -3.185 RESID 46 (E): C 177.419 177.419 177.211 0.208 RESID 46 (E): CA 57.231 57.231 59.509 -2.278 RESID 46 (E): CB 28.199 28.199 29.792 -1.593 RESID 46 (E): H 8.765 8.765 8.748 0.017 RESID 47 (S): N 114.895 114.895 110.810 4.085 RESID 47 (S): C 175.826 175.826 175.012 0.814 RESID 47 (S): CA 58.582 58.582 59.139 -0.557 RESID 47 (S): CB 62.537 62.537 61.552 0.985 RESID 47 (S): H 8.355 8.355 8.311 0.044 RESID 48 (E): N 122.429 122.429 120.203 2.226 RESID 48 (E): C 178.099 178.099 177.529 0.570 RESID 48 (E): CA 58.618 58.618 59.254 -0.636 RESID 48 (E): CB 28.475 28.475 29.635 -1.160 RESID 48 (E): H 8.139 8.139 8.483 -0.344 RESID 49 (A): N 120.374 120.374 122.084 -1.710 RESID 49 (A): C 180.843 180.843 179.021 1.822 RESID 49 (A): CA 54.483 54.483 55.200 -0.717 RESID 49 (A): CB 17.435 17.435 18.175 -0.740 RESID 49 (A): H 8.079 8.079 8.283 -0.204 RESID 50 (V): N 118.599 118.599 118.482 0.117 RESID 50 (V): C 176.921 176.921 177.785 -0.864 RESID 50 (V): CA 65.560 65.560 66.064 -0.504 RESID 50 (V): CB 30.297 30.297 31.127 -0.830 RESID 50 (V): H 7.419 7.419 7.508 -0.089 RESID 51 (K): N 117.469 117.469 120.289 -2.820 RESID 51 (K): C 179.061 179.061 178.533 0.528 RESID 51 (K): CA 59.223 59.223 59.856 -0.633 RESID 51 (K): CB 30.996 30.996 32.069 -1.073 RESID 51 (K): H 7.359 7.359 8.120 -0.761 RESID 52 (Q): N 115.930 115.930 118.687 -2.757 RESID 52 (Q): C 177.713 177.713 177.927 -0.214 RESID 52 (Q): CA 58.476 58.476 58.662 -0.186 RESID 52 (Q): CB 26.568 26.568 28.630 -2.062 RESID 52 (Q): H 8.025 8.025 7.953 0.072 RESID 53 (A): N 119.782 119.782 121.697 -1.915 RESID 53 (A): C 180.008 180.008 178.762 1.246 RESID 53 (A): CA 54.385 54.385 54.044 0.341 RESID 53 (A): CB 17.515 17.515 18.214 -0.699 RESID 53 (A): H 7.655 7.655 7.689 -0.034 RESID 54 (L): N 120.443 120.443 120.044 0.399 RESID 54 (L): C 179.330 179.330 177.539 1.791 RESID 54 (L): CA 58.013 58.013 57.020 0.993 RESID 54 (L): CB 40.862 40.862 41.723 -0.861 RESID 54 (L): H 8.419 8.419 7.832 0.587 RESID 55 (R): N 118.423 118.423 119.733 -1.310 RESID 55 (R): C 178.767 178.767 178.356 0.411 RESID 55 (R): CA 60.397 60.397 59.184 1.213 RESID 55 (R): CB 28.743 28.743 29.643 -0.900 RESID 55 (R): H 8.062 8.062 8.094 -0.032 RESID 56 (E): N 115.988 115.988 118.173 -2.185 RESID 56 (E): C 180.090 180.090 178.579 1.511 RESID 56 (E): CA 58.760 58.760 59.140 -0.380 RESID 56 (E): CB 28.354 28.354 29.422 -1.068 RESID 56 (E): H 7.772 7.772 7.974 -0.202 RESID 57 (A): N 122.837 122.837 122.090 0.747 RESID 57 (A): C 181.861 181.861 179.819 2.042 RESID 57 (A): CA 54.634 54.634 54.847 -0.213 RESID 57 (A): CB 18.473 18.473 18.709 -0.236 RESID 57 (A): H 8.774 8.774 7.447 1.327 RESID 58 (G): N 108.409 108.409 106.655 1.754 RESID 58 (G): C 175.331 175.331 175.831 -0.500 RESID 58 (G): CA 46.668 46.668 46.983 -0.315 RESID 58 (G): H 9.073 9.073 8.359 0.714 RESID 59 (D): N 122.074 122.074 122.920 -0.846 RESID 59 (D): C 179.023 179.023 178.256 0.767 RESID 59 (D): CA 57.302 57.302 57.733 -0.432 RESID 59 (D): CB 38.842 38.842 41.097 -2.255 RESID 59 (D): H 8.049 8.049 8.326 -0.277 RESID 60 (E): N 120.131 120.131 119.750 0.381 RESID 60 (E): C 178.522 178.522 179.334 -0.812 RESID 60 (E): CA 59.009 59.009 59.005 0.004 RESID 60 (E): CB 28.199 28.199 29.956 -1.758 RESID 60 (E): H 8.136 8.136 8.013 0.123 RESID 61 (F): N 121.309 121.309 119.394 1.915 RESID 61 (F): C 176.904 176.904 177.375 -0.471 RESID 61 (F): CA 61.322 61.322 62.220 -0.898 RESID 61 (F): CB 38.609 38.609 39.650 -1.041 RESID 61 (F): H 8.523 8.523 8.170 0.353 RESID 62 (E): N 115.971 115.971 119.101 -3.130 RESID 62 (E): C 177.713 177.713 178.187 -0.474 RESID 62 (E): CA 58.191 58.191 59.045 -0.854 RESID 62 (E): CB 28.277 28.277 29.709 -1.432 RESID 62 (E): H 7.969 7.969 8.571 -0.602 RESID 63 (L): N 116.703 116.703 120.961 -4.258 RESID 63 (L): C 178.963 178.963 178.772 0.191 RESID 63 (L): CA 56.412 56.412 57.092 -0.680 RESID 63 (L): CB 41.406 41.406 42.371 -0.965 RESID 63 (L): H 7.347 7.347 8.163 -0.816 RESID 64 (R): N 117.453 117.453 117.371 0.082 RESID 64 (R): C 177.297 177.297 176.991 0.306 RESID 64 (R): CA 57.337 57.337 57.001 0.336 RESID 64 (R): CB 29.597 29.597 30.493 -0.896 RESID 64 (R): H 7.995 7.995 7.719 0.276 RESID 65 (Y): N 118.956 118.956 119.237 -0.281 RESID 65 (Y): C 175.278 175.278 174.868 0.410 RESID 65 (Y): CA 55.701 55.701 58.858 -3.157 RESID 65 (Y): CB 35.986 35.986 36.456 -0.470 RESID 65 (Y): H 7.909 7.909 7.710 0.199 RESID 66 (R): N 119.438 119.438 122.240 -2.802 RESID 66 (R): C 178.424 178.424 176.718 1.706 RESID 66 (R): CA 58.476 58.476 57.433 1.043 RESID 66 (R): CB 28.821 28.821 30.830 -2.009 RESID 66 (R): H 7.244 7.244 8.180 -0.936 RESID 67 (R): N 118.936 118.936 121.456 -2.520 RESID 67 (R): C 177.542 177.542 177.844 -0.302 RESID 67 (R): CA 57.444 57.444 59.298 -1.854 RESID 67 (R): CB 28.121 28.121 29.955 -1.834 RESID 67 (R): H 8.417 8.417 8.640 -0.223 RESID 68 (A): N 121.797 121.797 120.190 1.607 RESID 68 (A): C 180.337 180.337 179.184 1.153 RESID 68 (A): CA 54.136 54.136 54.674 -0.538 RESID 68 (A): CB 17.467 17.467 18.213 -0.746 RESID 68 (A): H 7.827 7.827 8.142 -0.315 RESID 69 (F): N 115.986 115.986 115.429 0.557 RESID 69 (F): C 177.468 177.468 177.631 -0.163 RESID 69 (F): CA 58.049 58.049 57.565 0.484 RESID 69 (F): CB 37.599 37.599 37.397 0.202 RESID 69 (F): H 8.517 8.517 7.013 1.504 RESID 70 (S): N 116.526 116.526 117.571 -1.045 RESID 70 (S): C 177.640 177.640 176.711 0.929 RESID 70 (S): CA 61.073 61.073 61.493 -0.420 RESID 70 (S): CB 61.993 61.993 62.779 -0.785 RESID 70 (S): H 8.152 8.152 7.627 0.525 RESID 71 (D): N 121.181 121.181 120.929 0.252 RESID 71 (D): C 178.546 178.546 178.648 -0.102 RESID 71 (D): CA 56.448 56.448 57.282 -0.834 RESID 71 (D): CB 39.231 39.231 40.679 -1.448 RESID 71 (D): H 8.356 8.356 7.586 0.770 RESID 72 (L): N 120.747 120.747 119.615 1.132 RESID 72 (L): C 178.963 178.963 179.017 -0.054 RESID 72 (L): CA 57.444 57.444 57.900 -0.456 RESID 72 (L): CB 41.017 41.017 41.470 -0.453 RESID 72 (L): H 7.738 7.738 7.370 0.368 RESID 73 (T): N 109.432 109.432 110.258 -0.826 RESID 73 (T): C 177.481 177.481 176.347 1.134 RESID 73 (T): CA 65.128 65.128 65.236 -0.108 RESID 73 (T): CB 67.720 67.720 68.946 -1.226 RESID 73 (T): H 8.296 8.296 8.483 -0.187 RESID 74 (S): N 115.862 115.862 114.208 1.654 RESID 74 (S): C 175.361 175.361 175.976 -0.615 RESID 74 (S): CA 60.112 60.112 59.616 0.496 RESID 74 (S): CB 62.537 62.537 63.402 -0.865 RESID 74 (S): H 7.629 7.629 8.144 -0.515 RESID 75 (Q): N 118.551 118.551 118.974 -0.423 RESID 75 (Q): C 176.316 176.316 176.370 -0.054 RESID 75 (Q): CA 56.804 56.804 56.632 0.172 RESID 75 (Q): CB 28.277 28.277 29.698 -1.421 RESID 75 (Q): H 7.640 7.640 7.492 0.148 RESID 76 (L): N 118.313 118.313 115.280 3.033 RESID 76 (L): C 174.160 174.160 175.979 -1.819 RESID 76 (L): CA 54.740 54.740 55.542 -0.802 RESID 76 (L): CB 42.727 42.727 39.385 3.342 RESID 76 (L): H 7.411 7.411 7.635 -0.224 RESID 77 (H): N 120.104 120.104 118.803 1.301 RESID 77 (H): C 174.528 174.528 174.473 0.055 RESID 77 (H): CA 54.207 54.207 57.510 -3.303 RESID 77 (H): CB 27.966 27.966 28.069 -0.103 RESID 77 (H): H 8.117 8.117 8.616 -0.499 RESID 78 (I): N 122.298 122.298 124.665 -2.367 RESID 78 (I): C 174.240 174.240 174.503 -0.263 RESID 78 (I): CA 61.402 61.402 60.842 0.560 RESID 78 (I): CB 37.591 37.591 40.629 -3.038 RESID 78 (I): H 8.655 8.655 8.167 0.488 RESID 79 (T): N 116.442 116.442 121.223 -4.781 RESID 79 (T): C 174.291 174.291 172.122 2.169 RESID 79 (T): CA 61.632 61.632 58.327 3.305 RESID 79 (T): CB 68.704 68.704 70.154 -1.450 RESID 79 (T): H 8.245 8.245 8.323 -0.078 RESID 84 (Y): N 120.888 120.888 121.840 -0.952 RESID 84 (Y): C 176.708 176.708 176.841 -0.133 RESID 84 (Y): CA 60.432 60.432 61.725 -1.293 RESID 84 (Y): CB 36.745 36.745 38.384 -1.639 RESID 84 (Y): H 8.733 8.733 7.876 0.857 RESID 85 (Q): N 114.530 114.530 118.199 -3.669 RESID 85 (Q): C 178.473 178.473 178.227 0.246 RESID 85 (Q): CA 59.294 59.294 59.894 -0.600 RESID 85 (Q): CB 26.801 26.801 28.340 -1.539 RESID 85 (Q): H 8.413 8.413 8.779 -0.366 RESID 86 (S): N 114.032 114.032 115.227 -1.195 RESID 86 (S): C 178.473 178.473 176.895 1.578 RESID 86 (S): CA 62.175 62.175 61.504 0.671 RESID 86 (S): CB 63.252 63.252 63.294 -0.042 RESID 86 (S): H 7.258 7.258 8.503 -1.245 RESID 88 (E): N 119.386 119.386 120.715 -1.329 RESID 88 (E): C 177.199 177.199 178.849 -1.650 RESID 88 (E): CA 58.582 58.582 60.232 -1.650 RESID 88 (E): CB 28.976 28.976 29.200 -0.224 RESID 88 (E): H 8.534 8.534 8.613 -0.079 RESID 89 (Q): N 114.678 114.678 118.972 -4.294 RESID 89 (Q): C 178.669 178.669 178.801 -0.132 RESID 89 (Q): CA 58.582 58.582 59.305 -0.723 RESID 89 (Q): CB 27.422 27.422 28.683 -1.261 RESID 89 (Q): H 7.500 7.500 7.888 -0.388 RESID 90 (V): N 118.174 118.174 120.115 -1.941 RESID 90 (V): C 178.081 178.081 178.014 0.067 RESID 90 (V): CA 65.555 65.555 65.448 0.107 RESID 90 (V): CB 30.607 30.607 30.855 -0.248 RESID 90 (V): H 7.017 7.017 7.734 -0.717 RESID 91 (V): N 119.489 119.489 121.488 -1.999 RESID 91 (V): C 177.914 177.914 178.399 -0.485 RESID 91 (V): CA 65.769 65.769 67.072 -1.303 RESID 91 (V): CB 30.291 30.291 31.125 -0.834 RESID 91 (V): H 7.833 7.833 8.721 -0.888 RESID 92 (N): N 117.180 117.180 116.672 0.508 RESID 92 (N): C 179.110 179.110 176.545 2.565 RESID 92 (N): CA 54.918 54.918 55.857 -0.939 RESID 92 (N): CB 35.968 35.968 38.102 -2.134 RESID 92 (N): H 8.368 8.368 8.662 -0.294 RESID 93 (E): N 118.476 118.476 119.344 -0.868 RESID 93 (E): C 179.355 179.355 178.780 0.575 RESID 93 (E): CA 58.405 58.405 58.639 -0.234 RESID 93 (E): CB 27.733 27.733 30.210 -2.477 RESID 93 (E): H 7.213 7.213 7.705 -0.492 RESID 94 (L): N 120.889 120.889 119.284 1.605 RESID 94 (L): C 178.473 178.473 179.311 -0.838 RESID 94 (L): CA 57.017 57.017 56.630 0.387 RESID 94 (L): CB 39.930 39.930 41.713 -1.783 RESID 94 (L): H 7.446 7.446 8.089 -0.643 RESID 95 (F): N 112.902 112.902 119.911 -7.009 RESID 95 (F): C 176.586 176.586 175.988 0.598 RESID 95 (F): CA 57.159 57.159 59.350 -2.191 RESID 95 (F): CB 38.221 38.221 39.050 -0.829 RESID 95 (F): H 6.916 6.916 8.083 -1.167 RESID 96 (R): N 123.729 123.729 118.275 5.454 RESID 96 (R): C 177.272 177.272 177.860 -0.588 RESID 96 (R): CA 59.223 59.223 58.161 1.062 RESID 96 (R): CB 28.432 28.432 30.134 -1.702 RESID 96 (R): H 7.126 7.126 7.585 -0.460 RESID 97 (D): N 116.576 116.576 117.187 -0.611 RESID 97 (D): C 175.687 175.687 176.464 -0.777 RESID 97 (D): CA 53.673 53.673 55.235 -1.562 RESID 97 (D): CB 40.045 40.045 42.223 -2.178 RESID 97 (D): H 8.644 8.644 7.767 0.877 RESID 98 (G): N 108.551 108.551 106.343 2.208 RESID 98 (G): C 172.690 172.690 172.503 0.187 RESID 98 (G): CA 43.250 43.250 45.363 -2.113 RESID 98 (G): H 7.463 7.463 7.216 0.247 RESID 99 (V): N 120.630 120.630 118.216 2.414 RESID 99 (V): C 174.503 174.503 174.384 0.119 RESID 99 (V): CA 62.318 62.318 63.511 -1.193 RESID 99 (V): CB 30.763 30.763 32.885 -2.122 RESID 99 (V): H 8.184 8.184 8.284 -0.100 RESID 100 (N): N 115.485 115.485 115.915 -0.430 RESID 100 (N): C 175.239 175.239 176.682 -1.443 RESID 100 (N): CA 51.361 51.361 54.373 -3.012 RESID 100 (N): CB 38.920 38.920 37.660 1.260 RESID 100 (N): H 6.241 6.241 8.106 -1.865 RESID 101 (W): N 118.266 118.266 121.211 -2.945 RESID 101 (W): C 178.301 178.301 177.426 0.875 RESID 101 (W): CA 60.539 60.539 59.370 1.169 RESID 101 (W): CB 29.830 29.830 28.965 0.865 RESID 101 (W): H 8.409 8.409 8.086 0.323 RESID 102 (G): N 106.147 106.147 105.805 0.342 RESID 102 (G): C 177.640 177.640 175.480 2.160 RESID 102 (G): CA 46.914 46.914 45.401 1.513 RESID 102 (G): H 8.504 8.504 8.014 0.490 RESID 103 (R): N 121.347 121.347 121.646 -0.299 RESID 103 (R): C 177.738 177.738 178.367 -0.629 RESID 103 (R): CA 57.942 57.942 59.505 -1.563 RESID 103 (R): CB 30.219 30.219 30.544 -0.325 RESID 103 (R): H 8.099 8.099 8.371 -0.272 RESID 104 (I): N 120.930 120.930 120.078 0.852 RESID 104 (I): C 178.197 178.197 177.857 0.340 RESID 104 (I): CA 66.535 66.535 65.310 1.225 RESID 104 (I): CB 36.045 36.045 38.291 -2.246 RESID 104 (I): H 7.690 7.690 7.897 -0.207 RESID 105 (V): N 120.938 120.938 119.174 1.764 RESID 105 (V): C 177.854 177.854 177.847 0.007 RESID 105 (V): CA 67.458 67.458 66.021 1.437 RESID 105 (V): CB 30.374 30.374 30.717 -0.343 RESID 105 (V): H 8.245 8.245 7.513 0.732 RESID 106 (A): N 121.165 121.165 121.210 -0.045 RESID 106 (A): C 178.284 178.284 179.142 -0.858 RESID 106 (A): CA 54.598 54.598 54.215 0.383 RESID 106 (A): CB 17.515 17.515 18.762 -1.247 RESID 106 (A): H 7.529 7.529 7.810 -0.281 RESID 107 (F): N 119.242 119.242 121.608 -2.366 RESID 107 (F): C 176.390 176.390 176.405 -0.015 RESID 107 (F): CA 60.173 60.173 61.426 -1.253 RESID 107 (F): CB 37.087 37.087 39.129 -2.042 RESID 107 (F): H 7.974 7.974 7.798 0.176 RESID 108 (F): N 120.009 120.009 119.439 0.570 RESID 108 (F): C 177.640 177.640 176.597 1.043 RESID 108 (F): CA 62.424 62.424 60.104 2.320 RESID 108 (F): CB 35.346 35.346 39.000 -3.654 RESID 108 (F): H 7.946 7.946 8.416 -0.470 RESID 109 (S): N 114.631 114.631 116.511 -1.880 RESID 109 (S): C 177.770 177.770 176.204 1.566 RESID 109 (S): CA 63.349 63.349 61.501 1.848 RESID 109 (S): H 8.424 8.424 7.522 0.902 RESID 110 (F): N 124.230 124.230 124.472 -0.242 RESID 110 (F): C 176.708 176.708 177.081 -0.373 RESID 110 (F): CA 59.614 59.614 59.191 0.423 RESID 110 (F): CB 37.444 37.444 38.745 -1.301 RESID 110 (F): H 9.052 9.052 8.185 0.867 RESID 111 (G): N 105.893 105.893 106.152 -0.259 RESID 111 (G): C 176.795 176.795 175.675 1.120 RESID 111 (G): CA 47.376 47.376 46.158 1.218 RESID 111 (G): H 7.926 7.926 8.361 -0.434 RESID 112 (G): N 107.410 107.410 109.198 -1.788 RESID 112 (G): C 174.650 174.650 175.195 -0.545 RESID 112 (G): CA 47.305 47.305 46.173 1.132 RESID 112 (G): H 8.799 8.799 7.896 0.903 RESID 113 (A): N 124.313 124.313 124.713 -0.400 RESID 113 (A): C 181.300 181.300 179.010 2.290 RESID 113 (A): CA 54.527 54.527 54.722 -0.195 RESID 113 (A): CB 17.483 17.483 18.669 -1.187 RESID 113 (A): H 8.212 8.212 7.698 0.514 RESID 114 (L): N 118.878 118.878 119.193 -0.315 RESID 114 (L): C 180.286 180.286 178.270 2.016 RESID 114 (L): CA 56.982 56.982 57.841 -0.859 RESID 114 (L): CB 41.017 41.017 41.753 -0.736 RESID 114 (L): H 8.161 8.161 7.860 0.301 RESID 115 (C): N 119.002 119.002 117.303 1.699 RESID 115 (C): C 176.087 176.087 177.062 -0.975 RESID 115 (C): CA 63.944 63.944 63.572 0.372 RESID 115 (C): CB 25.635 25.635 27.741 -2.106 RESID 115 (C): H 8.070 8.070 8.334 -0.264 RESID 116 (V): N 118.737 118.737 117.077 1.660 RESID 116 (V): C 177.494 177.494 177.416 0.078 RESID 116 (V): CA 66.762 66.762 66.010 0.752 RESID 116 (V): CB 30.763 30.763 30.822 -0.059 RESID 116 (V): H 7.995 7.995 7.798 0.197 RESID 117 (E): N 118.886 118.886 120.827 -1.941 RESID 117 (E): C 178.424 178.424 178.663 -0.239 RESID 117 (E): CA 58.760 58.760 59.102 -0.342 RESID 117 (E): CB 28.054 28.054 29.527 -1.473 RESID 117 (E): H 8.059 8.059 7.848 0.211 RESID 118 (S): N 113.417 113.417 116.294 -2.877 RESID 118 (S): C 175.607 175.607 176.336 -0.729 RESID 118 (S): CA 62.638 62.638 61.687 0.951 RESID 118 (S): CB 61.061 61.061 63.101 -2.040 RESID 118 (S): H 7.626 7.626 7.757 -0.131 RESID 119 (V): N 120.612 120.612 120.960 -0.348 RESID 119 (V): C 179.713 179.713 177.369 2.344 RESID 119 (V): CA 66.225 66.225 65.346 0.880 RESID 119 (V): CB 30.079 30.079 31.853 -1.774 RESID 119 (V): H 7.297 7.297 7.904 -0.607 RESID 120 (D): N 122.546 122.546 119.999 2.547 RESID 120 (D): C 178.057 178.057 177.555 0.502 RESID 120 (D): CA 56.989 56.989 56.647 0.342 RESID 120 (D): CB 39.923 39.923 40.856 -0.933 RESID 120 (D): H 8.264 8.264 7.923 0.341 RESID 121 (K): N 115.636 115.636 118.388 -2.752 RESID 121 (K): C 175.159 175.159 176.419 -1.260 RESID 121 (K): CA 55.260 55.260 57.294 -2.034 RESID 121 (K): CB 30.775 30.775 32.992 -2.217 RESID 121 (K): H 7.558 7.558 7.432 0.126 RESID 122 (E): N 113.915 113.915 115.058 -1.143 RESID 122 (E): C 176.109 176.109 176.062 0.047 RESID 122 (E): CA 57.307 57.307 57.979 -0.672 RESID 122 (E): CB 25.332 25.332 28.197 -2.865 RESID 122 (E): H 7.826 7.826 8.165 -0.339 RESID 124 (Q): N 119.233 119.233 121.881 -2.648 RESID 124 (Q): C 177.640 177.640 176.870 0.770 RESID 124 (Q): CA 59.472 59.472 57.781 1.691 RESID 124 (Q): CB 26.490 26.490 27.951 -1.461 RESID 124 (Q): H 8.626 8.626 8.513 0.113 RESID 125 (V): N 117.011 117.011 117.968 -0.957 RESID 125 (V): C 175.826 175.826 176.026 -0.200 RESID 125 (V): CA 63.136 63.136 63.108 0.028 RESID 125 (V): CB 30.297 30.297 31.959 -1.662 RESID 125 (V): H 7.870 7.870 8.059 -0.189 RESID 126 (L): N 117.058 117.058 115.893 1.165 RESID 126 (L): C 178.096 178.096 177.751 0.345 RESID 126 (L): CA 55.085 55.085 56.124 -1.039 RESID 126 (L): CB 40.273 40.273 42.393 -2.120 RESID 126 (L): H 7.747 7.747 7.787 -0.040 RESID 127 (V): N 119.457 119.457 120.909 -1.452 RESID 127 (V): C 177.150 177.150 177.712 -0.562 RESID 127 (V): CA 67.156 67.156 66.650 0.506 RESID 127 (V): CB 29.753 29.753 31.668 -1.915 RESID 127 (V): H 7.306 7.306 8.083 -0.777 RESID 128 (S): N 110.647 110.647 113.616 -2.969 RESID 128 (S): C 177.222 177.222 176.801 0.421 RESID 128 (S): CA 60.752 60.752 61.212 -0.461 RESID 128 (S): CB 61.605 61.605 62.742 -1.137 RESID 128 (S): H 8.237 8.237 8.490 -0.253 RESID 129 (R): N 123.100 123.100 122.506 0.594 RESID 129 (R): C 175.802 175.802 178.839 -3.037 RESID 129 (R): CA 58.227 58.227 58.524 -0.297 RESID 129 (R): CB 28.199 28.199 30.199 -2.000 RESID 129 (R): H 6.564 6.564 7.925 -1.361 RESID 130 (I): N 118.182 118.182 117.737 0.445 RESID 130 (I): C 178.156 178.156 178.090 0.066 RESID 130 (I): CA 64.346 64.346 65.228 -0.882 RESID 130 (I): CB 36.682 36.682 37.409 -0.727 RESID 130 (I): H 7.955 7.955 8.686 -0.731 RESID 131 (A): N 119.029 119.029 122.804 -3.775 RESID 131 (A): C 179.593 179.593 179.182 0.411 RESID 131 (A): CA 54.598 54.598 55.156 -0.558 RESID 131 (A): CB 17.388 17.388 18.384 -0.996 RESID 131 (A): H 7.582 7.582 8.724 -1.142 RESID 132 (A): N 120.336 120.336 121.897 -1.561 RESID 132 (A): C 181.095 181.095 179.086 2.009 RESID 132 (A): CA 54.598 54.598 54.977 -0.379 RESID 132 (A): CB 16.701 16.701 18.706 -2.005 RESID 132 (A): H 7.224 7.224 7.843 -0.619 RESID 133 (W): N 121.194 121.194 120.890 0.304 RESID 133 (W): C 179.698 179.698 178.329 1.369 RESID 133 (W): CA 57.302 57.302 60.328 -3.026 RESID 133 (W): CB 27.655 27.655 29.897 -2.242 RESID 133 (W): H 8.925 8.925 8.605 0.320 RESID 134 (M): N 116.987 116.987 117.998 -1.011 RESID 134 (M): C 178.277 178.277 178.383 -0.106 RESID 134 (M): CA 59.578 59.578 59.569 0.008 RESID 134 (M): CB 33.559 33.559 32.917 0.642 RESID 134 (M): H 8.863 8.863 8.771 0.092 RESID 135 (A): N 120.523 120.523 121.000 -0.477 RESID 135 (A): C 179.298 179.298 179.379 -0.081 RESID 135 (A): CA 55.433 55.433 55.115 0.318 RESID 135 (A): CB 16.637 16.637 18.177 -1.540 RESID 135 (A): H 8.152 8.152 8.300 -0.148 RESID 136 (T): N 116.715 116.715 117.149 -0.434 RESID 136 (T): C 175.106 175.106 175.916 -0.810 RESID 136 (T): CA 66.729 66.729 67.672 -0.943 RESID 136 (T): CB 68.441 68.441 69.152 -0.711 RESID 136 (T): H 8.532 8.532 8.202 0.330 RESID 137 (Y): N 123.204 123.204 122.187 1.017 RESID 137 (Y): C 179.592 179.592 177.183 2.409 RESID 137 (Y): CA 63.065 63.065 60.036 3.029 RESID 137 (Y): CB 37.988 37.988 37.526 0.462 RESID 137 (Y): H 8.809 8.809 7.973 0.836 RESID 138 (L): N 119.247 119.247 120.249 -1.002 RESID 138 (L): C 178.385 178.385 177.800 0.585 RESID 138 (L): CA 58.938 58.938 58.183 0.755 RESID 138 (L): CB 41.708 41.708 41.853 -0.145 RESID 138 (L): H 8.742 8.742 8.009 0.733 RESID 139 (N): N 117.122 117.122 115.070 2.052 RESID 139 (N): C 176.417 176.417 177.305 -0.888 RESID 139 (N): CA 56.448 56.448 55.352 1.096 RESID 139 (N): CB 38.652 38.652 38.102 0.550 RESID 139 (N): H 8.307 8.307 7.810 0.497 RESID 140 (D): N 115.394 115.394 119.078 -3.684 RESID 140 (D): C 177.919 177.919 177.081 0.838 RESID 140 (D): CA 55.953 55.953 57.311 -1.358 RESID 140 (D): CB 39.386 39.386 41.044 -1.658 RESID 140 (D): H 8.439 8.439 8.070 0.369 RESID 141 (H): N 111.695 111.695 114.342 -2.647 RESID 141 (H): C 175.949 175.949 175.840 0.109 RESID 141 (H): CA 56.057 56.057 56.913 -0.856 RESID 141 (H): CB 29.908 29.908 32.676 -2.768 RESID 141 (H): H 8.043 8.043 7.315 0.728 RESID 142 (L): N 117.054 117.054 121.721 -4.667 RESID 142 (L): C 176.530 176.530 177.578 -1.048 RESID 142 (L): CA 55.309 55.309 57.990 -2.681 RESID 142 (L): CB 42.338 42.338 41.747 0.591 RESID 142 (L): H 7.198 7.198 7.984 -0.786 RESID 143 (E): N 121.335 121.335 120.077 1.258 RESID 143 (E): C 173.964 173.964 175.615 -1.651 RESID 143 (E): CA 60.254 60.254 60.517 -0.263 RESID 143 (E): CB 26.257 26.257 28.164 -1.907 RESID 143 (E): H 8.565 8.565 7.719 0.846 RESID 145 (W): N 117.973 117.973 119.985 -2.012 RESID 145 (W): C 179.526 179.526 177.831 1.695 RESID 145 (W): CA 61.606 61.606 60.519 1.087 RESID 145 (W): CB 27.888 27.888 29.439 -1.550 RESID 145 (W): H 7.078 7.078 8.356 -1.278 RESID 146 (I): N 122.101 122.101 111.740 10.361 RESID 146 (I): C 179.110 179.110 176.939 2.171 RESID 146 (I): CA 65.334 65.334 61.761 3.573 RESID 146 (I): CB 36.822 36.822 38.127 -1.305 RESID 146 (I): H 8.389 8.389 7.601 0.788 RESID 147 (Q): N 116.344 116.344 121.286 -4.942 RESID 147 (Q): C 179.526 179.526 177.815 1.711 RESID 147 (Q): CA 58.013 58.013 58.956 -0.944 RESID 147 (Q): CB 26.723 26.723 28.318 -1.595 RESID 147 (Q): H 8.376 8.376 8.089 0.287 RESID 148 (E): N 118.913 118.913 120.214 -1.301 RESID 148 (E): C 176.880 176.880 177.597 -0.717 RESID 148 (E): CA 57.373 57.373 60.378 -3.005 RESID 148 (E): CB 28.432 28.432 29.498 -1.066 RESID 148 (E): H 7.504 7.504 7.961 -0.457 RESID 149 (N): N 116.616 116.616 113.849 2.767 RESID 149 (N): C 173.964 173.964 176.467 -2.503 RESID 149 (N): CA 53.246 53.246 53.443 -0.197 RESID 149 (N): CB 37.133 37.133 40.322 -3.189 RESID 149 (N): H 7.070 7.070 8.170 -1.100 RESID 150 (G): N 104.750 104.750 106.062 -1.312 RESID 150 (G): C 176.022 176.022 174.640 1.382 RESID 150 (G): CA 45.242 45.242 45.476 -0.234 RESID 150 (G): H 7.313 7.313 8.092 -0.779 RESID 151 (G): N 108.385 108.385 109.195 -0.810 RESID 151 (G): C 173.449 173.449 174.851 -1.402 RESID 151 (G): CA 44.032 44.032 45.219 -1.187 RESID 151 (G): H 8.452 8.452 7.468 0.984 RESID 152 (W): N 118.092 118.092 122.635 -4.543 RESID 152 (W): C 178.571 178.571 177.563 1.008 RESID 152 (W): CA 60.077 60.077 61.983 -1.906 RESID 152 (W): CB 28.588 28.588 29.595 -1.006 RESID 152 (W): H 8.644 8.644 8.904 -0.260 RESID 153 (D): N 117.758 117.758 117.260 0.498 RESID 153 (D): C 179.796 179.796 178.391 1.405 RESID 153 (D): CA 57.302 57.302 57.488 -0.186 RESID 153 (D): CB 39.231 39.231 40.848 -1.617 RESID 153 (D): H 8.827 8.827 8.699 0.128 RESID 154 (T): N 116.817 116.817 116.998 -0.181 RESID 154 (T): C 175.352 175.352 176.639 -1.287 RESID 154 (T): CA 65.910 65.910 66.772 -0.861 RESID 154 (T): CB 67.712 67.712 69.133 -1.421 RESID 154 (T): H 7.494 7.494 7.644 -0.150 RESID 155 (F): N 122.196 122.196 121.666 0.530 RESID 155 (F): C 176.831 176.831 177.453 -0.622 RESID 155 (F): CA 61.286 61.286 60.564 0.722 RESID 155 (F): CB 36.667 36.667 38.160 -1.493 RESID 155 (F): H 6.477 6.477 8.620 -2.143 RESID 156 (V): N 117.387 117.387 119.433 -2.046 RESID 156 (V): C 178.497 178.497 177.804 0.693 RESID 156 (V): CA 66.231 66.231 66.327 -0.096 RESID 156 (V): CB 30.685 30.685 31.097 -0.412 RESID 156 (V): H 7.788 7.788 8.117 -0.329 RESID 157 (E): N 119.876 119.876 119.853 0.023 RESID 157 (E): C 178.399 178.399 179.084 -0.685 RESID 157 (E): CA 58.760 58.760 59.445 -0.685 RESID 157 (E): CB 28.277 28.277 30.027 -1.750 RESID 157 (E): H 7.409 7.409 8.547 -1.138 RESID 158 (L): N 117.194 117.194 120.510 -3.316 RESID 158 (L): C 178.595 178.595 177.250 1.345 RESID 158 (L): CA 56.377 56.377 57.264 -0.887 RESID 158 (L): CB 42.571 42.571 42.398 0.173 RESID 158 (L): H 7.584 7.584 7.870 -0.286 RESID 159 (Y): N 115.549 115.549 113.559 1.990 RESID 159 (Y): C 177.032 177.032 176.314 0.718 RESID 159 (Y): CA 59.116 59.116 57.673 1.443 RESID 159 (Y): CB 37.599 37.599 38.697 -1.098 RESID 159 (Y): H 8.099 8.099 7.886 0.213 RESID 160 (G): N 108.334 108.334 106.579 1.755 RESID 160 (G): C 173.973 173.973 174.213 -0.240 RESID 160 (G): CA 45.064 45.064 44.914 0.150 RESID 160 (G): H 8.020 8.020 7.433 0.587 RESID 161 (N): N 118.189 118.189 120.104 -1.915 RESID 161 (N): C 175.513 175.513 174.128 1.385 RESID 161 (N): CA 53.104 53.104 52.835 0.269 RESID 161 (N): CB 38.203 38.203 40.450 -2.247 RESID 161 (N): H 8.327 8.327 7.976 0.351 RESID 162 (N): N 119.022 119.022 118.478 0.544 RESID 162 (N): C 175.690 175.690 174.034 1.656 RESID 162 (N): CA 53.424 53.424 52.624 0.800 RESID 162 (N): CB 38.203 38.203 38.348 -0.145 RESID 162 (N): H 8.363 8.363 8.731 -0.368 RESID 163 (A): N 123.275 123.275 125.135 -1.860 RESID 163 (A): C 178.598 178.598 178.067 0.531 RESID 163 (A): CA 53.238 53.238 52.625 0.613 RESID 163 (A): CB 17.611 17.611 19.850 -2.239 RESID 163 (A): H 8.103 8.103 8.491 -0.388 RESID 164 (A): N 121.521 121.521 122.007 -0.486 RESID 164 (A): C 178.642 178.642 179.143 -0.501 RESID 164 (A): CA 52.584 52.584 54.622 -2.038 RESID 164 (A): CB 17.819 17.819 18.266 -0.447 RESID 164 (A): H 8.053 8.053 8.427 -0.374 RESID 165 (A): N 122.101 122.101 119.122 2.979 RESID 165 (A): C 179.124 179.124 178.738 0.386 RESID 165 (A): CA 53.139 53.139 54.193 -1.054 RESID 165 (A): CB 17.978 17.978 18.211 -0.233 RESID 165 (A): H 7.949 7.949 7.966 -0.017 RESID 166 (E): N 118.381 118.381 119.676 -1.295 RESID 166 (E): C 177.664 177.664 178.221 -0.557 RESID 166 (E): CA 57.088 57.088 57.329 -0.241 RESID 166 (E): CB 28.354 28.354 29.796 -1.442 RESID 166 (E): H 8.202 8.202 7.734 0.468 RESID 167 (S): N 115.193 115.193 116.028 -0.835 RESID 167 (S): C 175.312 175.312 175.162 0.150 RESID 167 (S): CA 58.831 58.831 60.088 -1.257 RESID 167 (S): CB 62.537 62.537 63.491 -0.954 RESID 167 (S): H 8.029 8.029 7.616 0.413 RESID 168 (R): N 121.696 121.696 120.866 0.830 RESID 168 (R): C 176.880 176.880 175.220 1.660 RESID 168 (R): CA 56.163 56.163 56.298 -0.135 RESID 168 (R): CB 29.209 29.209 29.106 0.103 RESID 168 (R): H 7.967 7.967 8.208 -0.241 RESID 169 (K): N 120.917 120.917 120.852 0.065 RESID 169 (K): C 177.640 177.640 176.300 1.340 RESID 169 (K): CA 56.697 56.697 56.785 -0.088 RESID 169 (K): CB 31.462 31.462 33.079 -1.617 RESID 169 (K): H 8.011 8.011 7.999 0.012 RESID 170 (G): N 109.155 109.155 108.045 1.110 RESID 170 (G): C 174.479 174.479 173.219 1.260 RESID 170 (G): CA 45.064 45.064 45.070 -0.006 RESID 170 (G): H 8.329 8.329 8.800 -0.471 RESID 171 (Q): N 119.292 119.292 118.214 1.078 RESID 171 (Q): C 176.463 176.463 174.854 1.609 RESID 171 (Q): CA 55.666 55.666 55.230 0.436 RESID 171 (Q): CB 28.199 28.199 31.385 -3.186 RESID 171 (Q): H 8.035 8.035 8.629 -0.594 RESID 172 (E): N 121.703 121.703 120.744 0.959 RESID 172 (E): C 176.414 176.414 175.512 0.902 RESID 172 (E): CA 56.341 56.341 55.799 0.542 RESID 172 (E): CB 28.821 28.821 30.636 -1.815 RESID 172 (E): H 8.405 8.405 8.677 -0.272 RESID 173 (R): N 121.852 121.852 120.192 1.660 RESID 173 (R): C 176.365 176.365 175.176 1.189 RESID 173 (R): CA 56.199 56.199 55.641 0.558 RESID 173 (R): CB 29.131 29.131 30.967 -1.836 RESID 173 (R): H 8.335 8.335 8.520 -0.185 RESID 174 (L): N 122.640 122.640 118.914 3.726 RESID 174 (L): C 176.523 176.523 175.333 1.190 RESID 174 (L): CA 54.768 54.768 54.241 0.527 RESID 174 (L): CB 40.784 40.784 44.798 -4.014 RESID 174 (L): H 8.082 8.082 8.951 -0.869 RESID 175 (E): N 125.909 125.909 118.940 6.969 RESID 175 (E): C 181.029 181.029 175.144 5.885 RESID 175 (E): CA 57.398 57.398 56.210 1.188 RESID 175 (E): CB 30.050 30.050 32.455 -2.405 RESID 175 (E): H 7.785 7.785 8.762 -0.977 N HA C CA CB H RESID 5 (M): 4.743 ----- 0.401 0.000 -0.996 0.298 RESID 6 (S): -1.003 ----- -0.043 -2.026 -0.630 0.012 RESID 7 (Q): 2.127 ----- -0.799 -2.593 -0.339 0.066 RESID 8 (S): 1.156 ----- 0.083 -1.838 -0.733 0.470 RESID 9 (N): 0.341 ----- 0.174 -0.599 -1.093 0.392 RESID 10 (R): -1.421 ----- -0.706 -0.485 -2.141 -0.646 RESID 11 (E): -1.753 ----- 1.016 -0.344 -1.332 -0.512 RESID 12 (L): -1.231 ----- 0.219 -0.767 -1.271 -0.183 RESID 13 (V): -0.956 ----- -1.248 0.460 0.117 -0.045 RESID 14 (V): -3.688 ----- 0.754 -0.339 -1.104 0.327 RESID 15 (D): -0.890 ----- -1.048 1.569 1.958 -0.675 RESID 16 (F): -1.701 ----- 1.068 2.137 0.090 0.073 RESID 17 (L): -2.622 ----- 0.859 -0.142 -1.396 0.607 RESID 18 (S): -2.741 ----- 0.582 0.538 -0.384 0.286 RESID 19 (Y): 1.575 ----- 0.452 -1.430 -1.141 -0.549 RESID 20 (K): -0.294 ----- 1.708 -1.589 -3.886 0.448 RESID 21 (L): -2.305 ----- 2.139 -0.150 -2.396 0.832 RESID 22 (S): 4.380 ----- 2.831 0.812 ----- 0.623 RESID 23 (Q): 2.473 ----- 0.373 -0.146 -1.117 -0.378 RESID 24 (K): -1.276 ----- 0.025 -2.324 -1.901 -0.348 RESID 25 (G): -2.835 ----- 0.271 -0.755 ----- -0.389 RESID 26 (Y): 0.181 ----- 1.072 -1.760 -1.808 0.105 RESID 27 (S): -3.850 ----- -1.143 -2.438 0.268 -0.463 RESID 28 (W): -0.758 ----- -0.942 -0.565 0.823 0.003 RESID 29 (S): 2.420 ----- -0.228 0.089 -0.293 -0.059 RESID 30 (Q): -1.397 ----- 0.738 0.055 -1.307 -0.147 RESID 31 (F): 0.509 ----- 0.337 -2.696 3.160 0.074 RESID 32 (S): -3.421 ----- -0.073 -0.325 0.028 -0.617 RESID 33 (D): -1.536 ----- 1.322 -1.624 0.253 -0.533 RESID 34 (V): 1.265 ----- 0.785 -0.124 -0.153 0.046 RESID 35 (E): 5.410 ----- 1.222 -1.775 -0.809 0.384 RESID 36 (E): 1.817 ----- 0.635 -0.635 -0.762 -0.320 RESID 37 (N): -3.337 ----- -0.740 -0.748 -0.765 -0.250 RESID 38 (R): 0.856 ----- -0.031 -1.622 -1.346 0.022 RESID 39 (T): 4.550 ----- 0.424 -0.416 -0.614 -0.087 RESID 40 (E): 2.097 ----- 0.996 -1.346 -1.105 -0.044 RESID 41 (A): 1.397 ----- -0.085 -1.132 -2.268 -0.083 RESID 43 (E): 1.609 ----- -0.350 -0.480 -0.528 -0.350 RESID 44 (G): 2.523 ----- 0.582 -0.415 ----- -0.067 RESID 45 (T): -0.580 ----- 0.763 0.917 0.041 0.449 RESID 46 (E): -3.185 ----- 0.208 -2.278 -1.593 0.017 RESID 47 (S): 4.085 ----- 0.814 -0.557 0.985 0.044 RESID 48 (E): 2.226 ----- 0.570 -0.636 -1.160 -0.344 RESID 49 (A): -1.710 ----- 1.822 -0.717 -0.740 -0.204 RESID 50 (V): 0.117 ----- -0.864 -0.504 -0.830 -0.089 RESID 51 (K): -2.820 ----- 0.528 -0.633 -1.073 -0.761 RESID 52 (Q): -2.757 ----- -0.214 -0.186 -2.062 0.072 RESID 53 (A): -1.915 ----- 1.246 0.341 -0.699 -0.034 RESID 54 (L): 0.399 ----- 1.791 0.993 -0.861 0.587 RESID 55 (R): -1.310 ----- 0.411 1.213 -0.900 -0.032 RESID 56 (E): -2.185 ----- 1.511 -0.380 -1.068 -0.202 RESID 57 (A): 0.747 ----- 2.042 -0.213 -0.236 1.327 RESID 58 (G): 1.754 ----- -0.500 -0.315 ----- 0.714 RESID 59 (D): -0.846 ----- 0.767 -0.432 -2.255 -0.277 RESID 60 (E): 0.381 ----- -0.812 0.004 -1.758 0.123 RESID 61 (F): 1.915 ----- -0.471 -0.898 -1.041 0.353 RESID 62 (E): -3.130 ----- -0.474 -0.854 -1.432 -0.602 RESID 63 (L): -4.258 ----- 0.191 -0.680 -0.965 -0.816 RESID 64 (R): 0.082 ----- 0.306 0.336 -0.896 0.276 RESID 65 (Y): -0.281 ----- 0.410 -3.157 -0.470 0.199 RESID 66 (R): -2.802 ----- 1.706 1.043 -2.009 -0.936 RESID 67 (R): -2.520 ----- -0.302 -1.854 -1.834 -0.223 RESID 68 (A): 1.607 ----- 1.153 -0.538 -0.746 -0.315 RESID 69 (F): 0.557 ----- -0.163 0.484 0.202 1.504 RESID 70 (S): -1.045 ----- 0.929 -0.420 -0.785 0.525 RESID 71 (D): 0.252 ----- -0.102 -0.834 -1.448 0.770 RESID 72 (L): 1.132 ----- -0.054 -0.456 -0.453 0.368 RESID 73 (T): -0.826 ----- 1.134 -0.108 -1.226 -0.187 RESID 74 (S): 1.654 ----- -0.615 0.496 -0.865 -0.515 RESID 75 (Q): -0.423 ----- -0.054 0.172 -1.421 0.148 RESID 76 (L): 3.033 ----- -1.819 -0.802 3.342 -0.224 RESID 77 (H): 1.301 ----- 0.055 -3.303 -0.103 -0.499 RESID 78 (I): -2.367 ----- -0.263 0.560 -3.038 0.488 RESID 79 (T): -4.781 ----- 2.169 3.305 -1.450 -0.078 RESID 84 (Y): -0.952 ----- -0.133 -1.293 -1.639 0.857 RESID 85 (Q): -3.669 ----- 0.246 -0.600 -1.539 -0.366 RESID 86 (S): -1.195 ----- 1.578 0.671 -0.042 -1.245 RESID 88 (E): -1.329 ----- -1.650 -1.650 -0.224 -0.079 RESID 89 (Q): -4.294 ----- -0.132 -0.723 -1.261 -0.388 RESID 90 (V): -1.941 ----- 0.067 0.107 -0.248 -0.717 RESID 91 (V): -1.999 ----- -0.485 -1.303 -0.834 -0.888 RESID 92 (N): 0.508 ----- 2.565 -0.939 -2.134 -0.294 RESID 93 (E): -0.868 ----- 0.575 -0.234 -2.477 -0.492 RESID 94 (L): 1.605 ----- -0.838 0.387 -1.783 -0.643 RESID 95 (F): -7.009 ----- 0.598 -2.191 -0.829 -1.167 RESID 96 (R): 5.454 ----- -0.588 1.062 -1.702 -0.460 RESID 97 (D): -0.611 ----- -0.777 -1.562 -2.178 0.877 RESID 98 (G): 2.208 ----- 0.187 -2.113 ----- 0.247 RESID 99 (V): 2.414 ----- 0.119 -1.193 -2.122 -0.100 RESID 100 (N): -0.430 ----- -1.443 -3.012 1.260 -1.865 RESID 101 (W): -2.945 ----- 0.875 1.169 0.865 0.323 RESID 102 (G): 0.342 ----- 2.160 1.513 ----- 0.490 RESID 103 (R): -0.299 ----- -0.629 -1.563 -0.325 -0.272 RESID 104 (I): 0.852 ----- 0.340 1.225 -2.246 -0.207 RESID 105 (V): 1.764 ----- 0.007 1.437 -0.343 0.732 RESID 106 (A): -0.045 ----- -0.858 0.383 -1.247 -0.281 RESID 107 (F): -2.366 ----- -0.015 -1.253 -2.042 0.176 RESID 108 (F): 0.570 ----- 1.043 2.320 -3.654 -0.470 RESID 109 (S): -1.880 ----- 1.566 1.848 ----- 0.902 RESID 110 (F): -0.242 ----- -0.373 0.423 -1.301 0.867 RESID 111 (G): -0.259 ----- 1.120 1.218 ----- -0.434 RESID 112 (G): -1.788 ----- -0.545 1.132 ----- 0.903 RESID 113 (A): -0.400 ----- 2.290 -0.195 -1.187 0.514 RESID 114 (L): -0.315 ----- 2.016 -0.859 -0.736 0.301 RESID 115 (C): 1.699 ----- -0.975 0.372 -2.106 -0.264 RESID 116 (V): 1.660 ----- 0.078 0.752 -0.059 0.197 RESID 117 (E): -1.941 ----- -0.239 -0.342 -1.473 0.211 RESID 118 (S): -2.877 ----- -0.729 0.951 -2.040 -0.131 RESID 119 (V): -0.348 ----- 2.344 0.880 -1.774 -0.607 RESID 120 (D): 2.547 ----- 0.502 0.342 -0.933 0.341 RESID 121 (K): -2.752 ----- -1.260 -2.034 -2.217 0.126 RESID 122 (E): -1.143 ----- 0.047 -0.672 -2.865 -0.339 RESID 124 (Q): -2.648 ----- 0.770 1.691 -1.461 0.113 RESID 125 (V): -0.957 ----- -0.200 0.028 -1.662 -0.189 RESID 126 (L): 1.165 ----- 0.345 -1.039 -2.120 -0.040 RESID 127 (V): -1.452 ----- -0.562 0.506 -1.915 -0.777 RESID 128 (S): -2.969 ----- 0.421 -0.461 -1.137 -0.253 RESID 129 (R): 0.594 ----- -3.037 -0.297 -2.000 -1.361 RESID 130 (I): 0.445 ----- 0.066 -0.882 -0.727 -0.731 RESID 131 (A): -3.775 ----- 0.411 -0.558 -0.996 -1.142 RESID 132 (A): -1.561 ----- 2.009 -0.379 -2.005 -0.619 RESID 133 (W): 0.304 ----- 1.369 -3.026 -2.242 0.320 RESID 134 (M): -1.011 ----- -0.106 0.008 0.642 0.092 RESID 135 (A): -0.477 ----- -0.081 0.318 -1.540 -0.148 RESID 136 (T): -0.434 ----- -0.810 -0.943 -0.711 0.330 RESID 137 (Y): 1.017 ----- 2.409 3.029 0.462 0.836 RESID 138 (L): -1.002 ----- 0.585 0.755 -0.145 0.733 RESID 139 (N): 2.052 ----- -0.888 1.096 0.550 0.497 RESID 140 (D): -3.684 ----- 0.838 -1.358 -1.658 0.369 RESID 141 (H): -2.647 ----- 0.109 -0.856 -2.768 0.728 RESID 142 (L): -4.667 ----- -1.048 -2.681 0.591 -0.786 RESID 143 (E): 1.258 ----- -1.651 -0.263 -1.907 0.846 RESID 145 (W): -2.012 ----- 1.695 1.087 -1.550 -1.278 RESID 146 (I): 10.361 ----- 2.171 3.573 -1.305 0.788 RESID 147 (Q): -4.942 ----- 1.711 -0.944 -1.595 0.287 RESID 148 (E): -1.301 ----- -0.717 -3.005 -1.066 -0.457 RESID 149 (N): 2.767 ----- -2.503 -0.197 -3.189 -1.100 RESID 150 (G): -1.312 ----- 1.382 -0.234 ----- -0.779 RESID 151 (G): -0.810 ----- -1.402 -1.187 ----- 0.984 RESID 152 (W): -4.543 ----- 1.008 -1.906 -1.006 -0.260 RESID 153 (D): 0.498 ----- 1.405 -0.186 -1.617 0.128 RESID 154 (T): -0.181 ----- -1.287 -0.861 -1.421 -0.150 RESID 155 (F): 0.530 ----- -0.622 0.722 -1.493 -2.143 RESID 156 (V): -2.046 ----- 0.693 -0.096 -0.412 -0.329 RESID 157 (E): 0.023 ----- -0.685 -0.685 -1.750 -1.138 RESID 158 (L): -3.316 ----- 1.345 -0.887 0.173 -0.286 RESID 159 (Y): 1.990 ----- 0.718 1.443 -1.098 0.213 RESID 160 (G): 1.755 ----- -0.240 0.150 ----- 0.587 RESID 161 (N): -1.915 ----- 1.385 0.269 -2.247 0.351 RESID 162 (N): 0.544 ----- 1.656 0.800 -0.145 -0.368 RESID 163 (A): -1.860 ----- 0.531 0.613 -2.239 -0.388 RESID 164 (A): -0.486 ----- -0.501 -2.038 -0.447 -0.374 RESID 165 (A): 2.979 ----- 0.386 -1.054 -0.233 -0.017 RESID 166 (E): -1.295 ----- -0.557 -0.241 -1.442 0.468 RESID 167 (S): -0.835 ----- 0.150 -1.257 -0.954 0.413 RESID 168 (R): 0.830 ----- 1.660 -0.135 0.103 -0.241 RESID 169 (K): 0.065 ----- 1.340 -0.088 -1.617 0.012 RESID 170 (G): 1.110 ----- 1.260 -0.006 ----- -0.471 RESID 171 (Q): 1.078 ----- 1.609 0.436 -3.186 -0.594 RESID 172 (E): 0.959 ----- 0.902 0.542 -1.815 -0.272 RESID 173 (R): 1.660 ----- 1.189 0.558 -1.836 -0.185 RESID 174 (L): 3.726 ----- 1.190 0.527 -4.014 -0.869 RESID 175 (E): 6.969 ----- 5.885 1.188 -2.405 -0.977 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 164 Average Difference: 0.280 +/- 2.410 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: 1.175 ppm Count: 164 Average Difference: -0.363 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 164 Average Difference: 0.332 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 151 Average Difference: 1.091 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 164 Average Difference: 0.081 +/- 0.576 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 124.819 -0.033 RESID 4 (A): C 178.272 178.272 178.664 -0.392 RESID 4 (A): CA 52.566 52.566 54.068 -1.502 RESID 4 (A): CB 18.234 18.234 19.138 -0.904 RESID 4 (A): H 8.414 8.414 8.242 0.172 RESID 5 (M): N 119.681 119.681 117.211 2.470 RESID 5 (M): C 176.929 176.929 176.950 -0.021 RESID 5 (M): CA 55.594 55.594 55.087 0.507 RESID 5 (M): CB 31.540 31.540 32.674 -1.134 RESID 5 (M): H 8.336 8.336 8.281 0.055 RESID 6 (S): N 116.162 116.162 116.857 -0.695 RESID 6 (S): C 175.924 175.924 176.116 -0.192 RESID 6 (S): CA 59.009 59.009 61.023 -2.014 RESID 6 (S): CB 62.537 62.537 62.704 -0.167 RESID 6 (S): H 8.272 8.272 8.365 -0.093 RESID 7 (Q): N 122.263 122.263 122.457 -0.194 RESID 7 (Q): C 177.027 177.027 178.004 -0.977 RESID 7 (Q): CA 56.270 56.270 59.246 -2.976 RESID 7 (Q): CB 27.739 27.739 28.293 -0.554 RESID 7 (Q): H 8.314 8.314 8.489 -0.175 RESID 8 (S): N 116.625 116.625 114.588 2.037 RESID 8 (S): C 176.457 176.457 175.999 0.458 RESID 8 (S): CA 59.650 59.650 61.829 -2.179 RESID 8 (S): CB 62.226 62.226 62.790 -0.564 RESID 8 (S): H 8.333 8.333 7.773 0.560 RESID 9 (N): N 121.307 121.307 120.162 1.145 RESID 9 (N): C 177.419 177.419 177.432 -0.013 RESID 9 (N): CA 55.487 55.487 56.351 -0.864 RESID 9 (N): CB 37.133 37.133 38.803 -1.670 RESID 9 (N): H 8.611 8.611 8.032 0.579 RESID 10 (R): N 119.830 119.830 120.722 -0.892 RESID 10 (R): C 177.615 177.615 178.565 -0.950 RESID 10 (R): CA 59.258 59.258 59.405 -0.147 RESID 10 (R): CB 28.199 28.199 30.171 -1.972 RESID 10 (R): H 7.996 7.996 8.726 -0.730 RESID 11 (E): N 117.270 117.270 119.351 -2.081 RESID 11 (E): C 179.649 179.649 178.987 0.662 RESID 11 (E): CA 59.009 59.009 58.810 0.199 RESID 11 (E): CB 28.121 28.121 29.169 -1.048 RESID 11 (E): H 7.885 7.885 8.410 -0.525 RESID 12 (L): N 119.900 119.900 121.031 -1.131 RESID 12 (L): C 178.473 178.473 179.001 -0.528 RESID 12 (L): CA 57.693 57.693 58.844 -1.151 RESID 12 (L): CB 40.629 40.629 41.898 -1.269 RESID 12 (L): H 7.691 7.691 8.188 -0.497 RESID 13 (V): N 117.320 117.320 118.892 -1.572 RESID 13 (V): C 177.272 177.272 178.325 -1.053 RESID 13 (V): CA 67.156 67.156 66.531 0.625 RESID 13 (V): CB 31.229 31.229 31.574 -0.345 RESID 13 (V): H 7.629 7.629 7.813 -0.184 RESID 14 (V): N 116.659 116.659 120.924 -4.265 RESID 14 (V): C 178.718 178.718 177.220 1.498 RESID 14 (V): CA 66.516 66.516 66.080 0.436 RESID 14 (V): CB 30.374 30.374 31.502 -1.128 RESID 14 (V): H 8.210 8.210 8.285 -0.075 RESID 15 (D): N 120.374 120.374 121.582 -1.208 RESID 15 (D): C 177.557 177.557 178.204 -0.647 RESID 15 (D): CA 58.476 58.476 57.834 0.642 RESID 15 (D): CB 42.553 42.553 40.571 1.982 RESID 15 (D): H 7.967 7.967 8.816 -0.849 RESID 16 (F): N 119.864 119.864 121.153 -1.289 RESID 16 (F): C 178.252 178.252 177.492 0.760 RESID 16 (F): CA 62.780 62.780 61.704 1.076 RESID 16 (F): CB 39.060 39.060 38.855 0.205 RESID 16 (F): H 8.228 8.228 7.811 0.417 RESID 17 (L): N 116.312 116.312 119.089 -2.777 RESID 17 (L): C 179.649 179.649 178.923 0.726 RESID 17 (L): CA 57.764 57.764 57.973 -0.209 RESID 17 (L): CB 40.085 40.085 41.395 -1.310 RESID 17 (L): H 8.766 8.766 8.173 0.593 RESID 18 (S): N 113.715 113.715 114.984 -1.269 RESID 18 (S): C 177.362 177.362 176.222 1.140 RESID 18 (S): CA 61.948 61.948 62.317 -0.369 RESID 18 (S): CB 63.003 63.003 63.341 -0.338 RESID 18 (S): H 8.384 8.384 8.203 0.181 RESID 19 (Y): N 124.570 124.570 123.888 0.682 RESID 19 (Y): C 178.415 178.415 177.167 1.248 RESID 19 (Y): CA 59.764 59.764 60.317 -0.553 RESID 19 (Y): CB 37.016 37.016 38.520 -1.504 RESID 19 (Y): H 8.155 8.155 8.863 -0.708 RESID 20 (K): N 119.739 119.739 119.508 0.231 RESID 20 (K): C 180.456 180.456 178.623 1.833 RESID 20 (K): CA 56.488 56.488 59.627 -3.139 RESID 20 (K): CB 28.159 28.159 32.207 -4.048 RESID 20 (K): H 8.224 8.224 7.675 0.549 RESID 21 (L): N 118.092 118.092 120.422 -2.330 RESID 21 (L): C 179.989 179.989 178.700 1.289 RESID 21 (L): CA 58.126 58.126 58.236 -0.110 RESID 21 (L): CB 39.608 39.608 41.732 -2.124 RESID 21 (L): H 8.586 8.586 7.818 0.768 RESID 22 (S): N 117.304 117.304 114.514 2.790 RESID 22 (S): C 180.152 180.152 177.068 3.084 RESID 22 (S): CA 61.287 61.287 61.299 -0.012 RESID 22 (S): H 8.266 8.266 7.839 0.427 RESID 23 (Q): N 122.497 122.497 121.154 1.343 RESID 23 (Q): C 177.297 177.297 177.492 -0.195 RESID 23 (Q): CA 57.942 57.942 58.133 -0.191 RESID 23 (Q): CB 27.811 27.811 28.312 -0.501 RESID 23 (Q): H 7.571 7.571 7.819 -0.248 RESID 24 (K): N 116.038 116.038 118.124 -2.086 RESID 24 (K): C 175.704 175.704 176.734 -1.030 RESID 24 (K): CA 53.495 53.495 56.308 -2.813 RESID 24 (K): CB 31.229 31.229 33.344 -2.115 RESID 24 (K): H 7.134 7.134 7.556 -0.422 RESID 25 (G): N 105.283 105.283 106.100 -0.817 RESID 25 (G): C 174.013 174.013 173.028 0.985 RESID 25 (G): CA 44.779 44.779 44.426 0.353 RESID 25 (G): H 7.483 7.483 7.705 -0.222 RESID 26 (Y): N 119.547 119.547 122.354 -2.807 RESID 26 (Y): C 175.122 175.122 173.591 1.531 RESID 26 (Y): CA 55.132 55.132 56.524 -1.392 RESID 26 (Y): CB 40.080 40.080 39.391 0.689 RESID 26 (Y): H 7.788 7.788 7.450 0.338 RESID 27 (S): N 115.088 115.088 120.821 -5.733 RESID 27 (S): C 174.452 174.452 174.652 -0.200 RESID 27 (S): CA 56.306 56.306 57.257 -0.951 RESID 27 (S): CB 63.921 63.921 64.538 -0.617 RESID 27 (S): H 8.473 8.473 7.962 0.511 RESID 28 (W): N 127.014 127.014 126.331 0.683 RESID 28 (W): C 177.002 177.002 177.437 -0.435 RESID 28 (W): CA 59.472 59.472 60.249 -0.777 RESID 28 (W): CB 29.830 29.830 29.245 0.585 RESID 28 (W): H 8.897 8.897 8.352 0.545 RESID 29 (S): N 112.044 112.044 109.125 2.919 RESID 29 (S): C 175.106 175.106 175.154 -0.048 RESID 29 (S): CA 59.472 59.472 58.785 0.687 RESID 29 (S): CB 62.226 62.226 63.122 -0.896 RESID 29 (S): H 8.129 8.129 8.237 -0.108 RESID 30 (Q): N 119.160 119.160 119.193 -0.033 RESID 30 (Q): C 176.218 176.218 174.772 1.446 RESID 30 (Q): CA 56.412 56.412 55.910 0.502 RESID 30 (Q): CB 27.578 27.578 30.125 -2.547 RESID 30 (Q): H 7.370 7.370 8.105 -0.735 RESID 31 (F): N 116.277 116.277 119.283 -3.006 RESID 31 (F): C 175.217 175.217 174.563 0.654 RESID 31 (F): CA 56.234 56.234 58.375 -2.141 RESID 31 (F): CB 39.066 39.066 41.916 -2.850 RESID 31 (F): H 7.248 7.248 7.799 -0.551 RESID 32 (S): N 113.683 113.683 116.120 -2.437 RESID 32 (S): C 173.793 173.793 173.663 0.130 RESID 32 (S): CA 57.124 57.124 57.472 -0.348 RESID 32 (S): CB 63.081 63.081 65.394 -2.313 RESID 32 (S): H 7.242 7.242 7.677 -0.435 RESID 33 (D): N 122.195 122.195 122.527 -0.332 RESID 33 (D): C 176.394 176.394 175.309 1.085 RESID 33 (D): CA 53.748 53.748 55.119 -1.371 RESID 33 (D): CB 40.398 40.398 40.928 -0.530 RESID 33 (D): H 8.257 8.257 8.658 -0.401 RESID 34 (V): N 118.913 118.913 117.924 0.989 RESID 34 (V): C 176.328 176.328 174.427 1.901 RESID 34 (V): CA 61.891 61.891 62.326 -0.435 RESID 34 (V): CB 32.015 32.015 32.888 -0.873 RESID 34 (V): H 7.852 7.852 7.992 -0.140 RESID 35 (E): N 124.205 124.205 120.244 3.961 RESID 35 (E): C 176.586 176.586 174.911 1.675 RESID 35 (E): CA 56.057 56.057 56.164 -0.107 RESID 35 (E): CB 28.898 28.898 32.436 -3.538 RESID 35 (E): H 8.401 8.401 8.012 0.389 RESID 36 (E): N 121.670 121.670 120.954 0.716 RESID 36 (E): C 176.218 176.218 174.998 1.220 RESID 36 (E): CA 55.988 55.988 56.522 -0.534 RESID 36 (E): CB 29.442 29.442 31.996 -2.554 RESID 36 (E): H 8.239 8.239 8.526 -0.287 RESID 37 (N): N 119.252 119.252 116.664 2.588 RESID 37 (N): C 175.003 175.003 173.977 1.026 RESID 37 (N): CA 52.655 52.655 53.876 -1.221 RESID 37 (N): CB 38.212 38.212 38.334 -0.122 RESID 37 (N): H 8.412 8.412 8.059 0.353 RESID 38 (R): N 121.622 121.622 120.456 1.166 RESID 38 (R): C 176.610 176.610 175.523 1.087 RESID 38 (R): CA 55.364 55.364 57.176 -1.812 RESID 38 (R): CB 29.419 29.419 30.707 -1.288 RESID 38 (R): H 8.227 8.227 8.477 -0.250 RESID 39 (T): N 115.681 115.681 115.195 0.486 RESID 39 (T): C 174.500 174.500 174.678 -0.178 RESID 39 (T): CA 61.606 61.606 61.854 -0.248 RESID 39 (T): CB 69.163 69.163 68.966 0.197 RESID 39 (T): H 8.173 8.173 8.182 -0.009 RESID 40 (E): N 122.708 122.708 123.378 -0.670 RESID 40 (E): C 175.728 175.728 175.984 -0.256 RESID 40 (E): CA 55.772 55.772 56.806 -1.034 RESID 40 (E): CB 29.054 29.054 29.569 -0.514 RESID 40 (E): H 8.298 8.298 8.481 -0.183 RESID 41 (A): N 125.922 125.922 122.864 3.058 RESID 41 (A): C 175.557 175.557 175.444 0.113 RESID 41 (A): CA 49.973 49.973 51.600 -1.627 RESID 41 (A): CB 17.245 17.245 17.897 -0.652 RESID 41 (A): H 8.212 8.212 8.214 -0.002 RESID 43 (E): N 120.783 120.783 122.637 -1.854 RESID 43 (E): C 177.174 177.174 176.293 0.881 RESID 43 (E): CA 56.341 56.341 56.142 0.198 RESID 43 (E): CB 29.287 29.287 29.030 0.257 RESID 43 (E): H 8.519 8.519 8.361 0.158 RESID 44 (G): N 110.022 110.022 111.641 -1.619 RESID 44 (G): C 174.773 174.773 174.681 0.092 RESID 44 (G): CA 45.028 45.028 45.964 -0.936 RESID 44 (G): H 8.429 8.429 8.351 0.078 RESID 45 (T): N 112.790 112.790 110.076 2.714 RESID 45 (T): C 175.726 175.726 174.161 1.565 RESID 45 (T): CA 61.987 61.987 61.678 0.309 RESID 45 (T): CB 69.304 69.304 70.082 -0.778 RESID 45 (T): H 8.125 8.125 7.795 0.330 RESID 46 (E): N 122.752 122.752 121.381 1.371 RESID 46 (E): C 177.419 177.419 175.795 1.624 RESID 46 (E): CA 57.231 57.231 56.124 1.107 RESID 46 (E): CB 28.199 28.199 29.663 -1.464 RESID 46 (E): H 8.765 8.765 8.191 0.574 RESID 47 (S): N 114.895 114.895 113.079 1.816 RESID 47 (S): C 175.826 175.826 175.056 0.770 RESID 47 (S): CA 58.582 58.582 57.925 0.657 RESID 47 (S): CB 62.537 62.537 63.145 -0.608 RESID 47 (S): H 8.355 8.355 7.928 0.427 RESID 48 (E): N 122.429 122.429 122.586 -0.157 RESID 48 (E): C 178.099 178.099 177.533 0.566 RESID 48 (E): CA 58.618 58.618 59.140 -0.522 RESID 48 (E): CB 28.475 28.475 29.181 -0.706 RESID 48 (E): H 8.139 8.139 8.860 -0.721 RESID 49 (A): N 120.374 120.374 122.642 -2.268 RESID 49 (A): C 180.843 180.843 179.494 1.349 RESID 49 (A): CA 54.483 54.483 55.215 -0.732 RESID 49 (A): CB 17.435 17.435 18.191 -0.756 RESID 49 (A): H 8.079 8.079 8.254 -0.175 RESID 50 (V): N 118.599 118.599 118.488 0.111 RESID 50 (V): C 176.921 176.921 177.948 -1.027 RESID 50 (V): CA 65.560 65.560 65.624 -0.064 RESID 50 (V): CB 30.297 30.297 31.155 -0.858 RESID 50 (V): H 7.419 7.419 8.068 -0.649 RESID 51 (K): N 117.469 117.469 120.141 -2.672 RESID 51 (K): C 179.061 179.061 179.073 -0.012 RESID 51 (K): CA 59.223 59.223 60.381 -1.158 RESID 51 (K): CB 30.996 30.996 32.134 -1.138 RESID 51 (K): H 7.359 7.359 7.744 -0.385 RESID 52 (Q): N 115.930 115.930 118.198 -2.268 RESID 52 (Q): C 177.713 177.713 178.062 -0.349 RESID 52 (Q): CA 58.476 58.476 58.543 -0.067 RESID 52 (Q): CB 26.568 26.568 27.476 -0.908 RESID 52 (Q): H 8.025 8.025 7.821 0.204 RESID 53 (A): N 119.782 119.782 122.742 -2.960 RESID 53 (A): C 180.008 180.008 179.184 0.824 RESID 53 (A): CA 54.385 54.385 54.931 -0.546 RESID 53 (A): CB 17.515 17.515 18.344 -0.829 RESID 53 (A): H 7.655 7.655 7.801 -0.146 RESID 54 (L): N 120.443 120.443 119.108 1.335 RESID 54 (L): C 179.330 179.330 178.669 0.661 RESID 54 (L): CA 58.013 58.013 56.836 1.177 RESID 54 (L): CB 40.862 40.862 42.195 -1.333 RESID 54 (L): H 8.419 8.419 7.981 0.438 RESID 55 (R): N 118.423 118.423 120.289 -1.866 RESID 55 (R): C 178.767 178.767 178.596 0.171 RESID 55 (R): CA 60.397 60.397 59.475 0.922 RESID 55 (R): CB 28.743 28.743 29.791 -1.048 RESID 55 (R): H 8.062 8.062 8.089 -0.027 RESID 56 (E): N 115.988 115.988 118.313 -2.325 RESID 56 (E): C 180.090 180.090 178.296 1.794 RESID 56 (E): CA 58.760 58.760 59.518 -0.758 RESID 56 (E): CB 28.354 28.354 29.771 -1.417 RESID 56 (E): H 7.772 7.772 8.371 -0.599 RESID 57 (A): N 122.837 122.837 121.158 1.679 RESID 57 (A): C 181.861 181.861 179.685 2.176 RESID 57 (A): CA 54.634 54.634 54.764 -0.131 RESID 57 (A): CB 18.473 18.473 18.448 0.025 RESID 57 (A): H 8.774 8.774 7.585 1.189 RESID 58 (G): N 108.409 108.409 106.408 2.001 RESID 58 (G): C 175.331 175.331 175.857 -0.526 RESID 58 (G): CA 46.668 46.668 46.939 -0.271 RESID 58 (G): H 9.073 9.073 8.570 0.503 RESID 59 (D): N 122.074 122.074 122.677 -0.603 RESID 59 (D): C 179.023 179.023 177.880 1.143 RESID 59 (D): CA 57.302 57.302 57.208 0.094 RESID 59 (D): CB 38.842 38.842 40.829 -1.987 RESID 59 (D): H 8.049 8.049 8.127 -0.078 RESID 60 (E): N 120.131 120.131 119.827 0.304 RESID 60 (E): C 178.522 178.522 179.151 -0.629 RESID 60 (E): CA 59.009 59.009 59.288 -0.279 RESID 60 (E): CB 28.199 28.199 29.785 -1.587 RESID 60 (E): H 8.136 8.136 7.955 0.181 RESID 61 (F): N 121.309 121.309 119.233 2.076 RESID 61 (F): C 176.904 176.904 177.558 -0.654 RESID 61 (F): CA 61.322 61.322 62.065 -0.743 RESID 61 (F): CB 38.609 38.609 39.419 -0.810 RESID 61 (F): H 8.523 8.523 8.107 0.416 RESID 62 (E): N 115.971 115.971 119.538 -3.567 RESID 62 (E): C 177.713 177.713 177.763 -0.050 RESID 62 (E): CA 58.191 58.191 58.880 -0.689 RESID 62 (E): CB 28.277 28.277 29.946 -1.669 RESID 62 (E): H 7.969 7.969 8.124 -0.155 RESID 63 (L): N 116.703 116.703 119.586 -2.883 RESID 63 (L): C 178.963 178.963 179.049 -0.086 RESID 63 (L): CA 56.412 56.412 57.719 -1.307 RESID 63 (L): CB 41.406 41.406 42.291 -0.885 RESID 63 (L): H 7.347 7.347 8.213 -0.867 RESID 64 (R): N 117.453 117.453 117.369 0.084 RESID 64 (R): C 177.297 177.297 176.318 0.979 RESID 64 (R): CA 57.337 57.337 57.321 0.017 RESID 64 (R): CB 29.597 29.597 31.035 -1.438 RESID 64 (R): H 7.995 7.995 7.565 0.430 RESID 65 (Y): N 118.956 118.956 117.002 1.954 RESID 65 (Y): C 175.278 175.278 175.387 -0.109 RESID 65 (Y): CA 55.701 55.701 58.969 -3.268 RESID 65 (Y): CB 35.986 35.986 35.381 0.605 RESID 65 (Y): H 7.909 7.909 7.532 0.377 RESID 66 (R): N 119.438 119.438 121.105 -1.667 RESID 66 (R): C 178.424 178.424 177.641 0.783 RESID 66 (R): CA 58.476 58.476 57.561 0.915 RESID 66 (R): CB 28.821 28.821 30.669 -1.848 RESID 66 (R): H 7.244 7.244 8.105 -0.861 RESID 67 (R): N 118.936 118.936 126.163 -7.227 RESID 67 (R): C 177.542 177.542 178.004 -0.462 RESID 67 (R): CA 57.444 57.444 59.578 -2.134 RESID 67 (R): CB 28.121 28.121 29.704 -1.583 RESID 67 (R): H 8.417 8.417 8.921 -0.504 RESID 68 (A): N 121.797 121.797 121.460 0.337 RESID 68 (A): C 180.337 180.337 179.802 0.535 RESID 68 (A): CA 54.136 54.136 54.608 -0.472 RESID 68 (A): CB 17.467 17.467 17.897 -0.430 RESID 68 (A): H 7.827 7.827 8.203 -0.376 RESID 69 (F): N 115.986 115.986 116.120 -0.134 RESID 69 (F): C 177.468 177.468 177.876 -0.408 RESID 69 (F): CA 58.049 58.049 58.293 -0.244 RESID 69 (F): CB 37.599 37.599 38.120 -0.521 RESID 69 (F): H 8.517 8.517 7.496 1.021 RESID 70 (S): N 116.526 116.526 117.150 -0.624 RESID 70 (S): C 177.640 177.640 176.854 0.786 RESID 70 (S): CA 61.073 61.073 62.084 -1.011 RESID 70 (S): CB 61.993 61.993 62.963 -0.970 RESID 70 (S): H 8.152 8.152 7.880 0.272 RESID 71 (D): N 121.181 121.181 121.530 -0.349 RESID 71 (D): C 178.546 178.546 178.638 -0.092 RESID 71 (D): CA 56.448 56.448 57.452 -1.004 RESID 71 (D): CB 39.231 39.231 40.894 -1.663 RESID 71 (D): H 8.356 8.356 8.072 0.284 RESID 72 (L): N 120.747 120.747 120.847 -0.100 RESID 72 (L): C 178.963 178.963 178.262 0.701 RESID 72 (L): CA 57.444 57.444 57.995 -0.551 RESID 72 (L): CB 41.017 41.017 42.284 -1.267 RESID 72 (L): H 7.738 7.738 7.409 0.330 RESID 73 (T): N 109.432 109.432 113.316 -3.884 RESID 73 (T): C 177.481 177.481 176.331 1.150 RESID 73 (T): CA 65.128 65.128 65.735 -0.607 RESID 73 (T): CB 67.720 67.720 68.925 -1.205 RESID 73 (T): H 8.296 8.296 8.469 -0.173 RESID 74 (S): N 115.862 115.862 114.973 0.889 RESID 74 (S): C 175.361 175.361 176.641 -1.280 RESID 74 (S): CA 60.112 60.112 60.798 -0.686 RESID 74 (S): CB 62.537 62.537 63.088 -0.551 RESID 74 (S): H 7.629 7.629 8.295 -0.666 RESID 75 (Q): N 118.551 118.551 119.916 -1.365 RESID 75 (Q): C 176.316 176.316 176.183 0.133 RESID 75 (Q): CA 56.804 56.804 57.491 -0.687 RESID 75 (Q): CB 28.277 28.277 30.550 -2.273 RESID 75 (Q): H 7.640 7.640 7.653 -0.013 RESID 76 (L): N 118.313 118.313 118.631 -0.318 RESID 76 (L): C 174.160 174.160 175.821 -1.661 RESID 76 (L): CA 54.740 54.740 52.871 1.869 RESID 76 (L): CB 42.727 42.727 40.945 1.782 RESID 76 (L): H 7.411 7.411 7.581 -0.170 RESID 77 (H): N 120.104 120.104 117.896 2.208 RESID 77 (H): C 174.528 174.528 175.843 -1.315 RESID 77 (H): CA 54.207 54.207 55.107 -0.900 RESID 77 (H): CB 27.966 27.966 27.306 0.660 RESID 77 (H): H 8.117 8.117 8.083 0.034 RESID 78 (I): N 122.298 122.298 119.608 2.690 RESID 78 (I): C 174.240 174.240 174.067 0.173 RESID 78 (I): CA 61.402 61.402 61.766 -0.364 RESID 78 (I): CB 37.591 37.591 37.214 0.377 RESID 78 (I): H 8.655 8.655 8.133 0.522 RESID 79 (T): N 116.442 116.442 111.917 4.525 RESID 79 (T): C 174.291 174.291 172.933 1.358 RESID 79 (T): CA 61.632 61.632 60.917 0.715 RESID 79 (T): CB 68.704 68.704 68.599 0.105 RESID 79 (T): H 8.245 8.245 7.620 0.625 RESID 84 (Y): N 120.888 120.888 120.376 0.512 RESID 84 (Y): C 176.708 176.708 177.607 -0.899 RESID 84 (Y): CA 60.432 60.432 62.253 -1.821 RESID 84 (Y): CB 36.745 36.745 38.704 -1.959 RESID 84 (Y): H 8.733 8.733 8.816 -0.083 RESID 85 (Q): N 114.530 114.530 118.584 -4.054 RESID 85 (Q): C 178.473 178.473 178.937 -0.464 RESID 85 (Q): CA 59.294 59.294 59.572 -0.278 RESID 85 (Q): CB 26.801 26.801 27.880 -1.079 RESID 85 (Q): H 8.413 8.413 8.540 -0.127 RESID 86 (S): N 114.032 114.032 115.831 -1.799 RESID 86 (S): C 178.473 178.473 177.012 1.461 RESID 86 (S): CA 62.175 62.175 61.455 0.720 RESID 86 (S): CB 63.252 63.252 62.741 0.511 RESID 86 (S): H 7.258 7.258 8.209 -0.951 RESID 88 (E): N 119.386 119.386 120.429 -1.043 RESID 88 (E): C 177.199 177.199 178.881 -1.682 RESID 88 (E): CA 58.582 58.582 59.817 -1.235 RESID 88 (E): CB 28.976 28.976 29.260 -0.284 RESID 88 (E): H 8.534 8.534 8.432 0.102 RESID 89 (Q): N 114.678 114.678 118.802 -4.124 RESID 89 (Q): C 178.669 178.669 178.706 -0.037 RESID 89 (Q): CA 58.582 58.582 58.806 -0.224 RESID 89 (Q): CB 27.422 27.422 28.801 -1.379 RESID 89 (Q): H 7.500 7.500 7.706 -0.206 RESID 90 (V): N 118.174 118.174 119.342 -1.168 RESID 90 (V): C 178.081 178.081 178.565 -0.484 RESID 90 (V): CA 65.555 65.555 66.361 -0.806 RESID 90 (V): CB 30.607 30.607 31.091 -0.484 RESID 90 (V): H 7.017 7.017 7.828 -0.811 RESID 91 (V): N 119.489 119.489 118.530 0.959 RESID 91 (V): C 177.914 177.914 177.880 0.034 RESID 91 (V): CA 65.769 65.769 67.076 -1.307 RESID 91 (V): CB 30.291 30.291 31.267 -0.976 RESID 91 (V): H 7.833 7.833 8.767 -0.934 RESID 92 (N): N 117.180 117.180 118.124 -0.944 RESID 92 (N): C 179.110 179.110 176.971 2.139 RESID 92 (N): CA 54.918 54.918 56.280 -1.362 RESID 92 (N): CB 35.968 35.968 38.683 -2.715 RESID 92 (N): H 8.368 8.368 8.223 0.145 RESID 93 (E): N 118.476 118.476 118.863 -0.387 RESID 93 (E): C 179.355 179.355 179.143 0.212 RESID 93 (E): CA 58.405 58.405 58.813 -0.408 RESID 93 (E): CB 27.733 27.733 30.237 -2.504 RESID 93 (E): H 7.213 7.213 8.211 -0.998 RESID 94 (L): N 120.889 120.889 120.180 0.709 RESID 94 (L): C 178.473 178.473 178.680 -0.207 RESID 94 (L): CA 57.017 57.017 57.191 -0.174 RESID 94 (L): CB 39.930 39.930 42.064 -2.134 RESID 94 (L): H 7.446 7.446 8.147 -0.701 RESID 95 (F): N 112.902 112.902 118.550 -5.648 RESID 95 (F): C 176.586 176.586 176.926 -0.340 RESID 95 (F): CA 57.159 57.159 59.117 -1.958 RESID 95 (F): CB 38.221 38.221 39.219 -0.998 RESID 95 (F): H 6.916 6.916 7.915 -0.999 RESID 96 (R): N 123.729 123.729 119.390 4.339 RESID 96 (R): C 177.272 177.272 176.468 0.804 RESID 96 (R): CA 59.223 59.223 58.111 1.112 RESID 96 (R): CB 28.432 28.432 30.745 -2.313 RESID 96 (R): H 7.126 7.126 7.705 -0.579 RESID 97 (D): N 116.576 116.576 115.721 0.855 RESID 97 (D): C 175.687 175.687 174.823 0.864 RESID 97 (D): CA 53.673 53.673 54.245 -0.572 RESID 97 (D): CB 40.045 40.045 42.583 -2.538 RESID 97 (D): H 8.644 8.644 7.751 0.893 RESID 98 (G): N 108.551 108.551 107.253 1.298 RESID 98 (G): C 172.690 172.690 171.838 0.852 RESID 98 (G): CA 43.250 43.250 45.354 -2.104 RESID 98 (G): H 7.463 7.463 7.766 -0.303 RESID 99 (V): N 120.630 120.630 122.646 -2.016 RESID 99 (V): C 174.503 174.503 175.109 -0.606 RESID 99 (V): CA 62.318 62.318 60.197 2.121 RESID 99 (V): CB 30.763 30.763 34.129 -3.366 RESID 99 (V): H 8.184 8.184 7.608 0.576 RESID 100 (N): N 115.485 115.485 124.423 -8.938 RESID 100 (N): C 175.239 175.239 175.962 -0.723 RESID 100 (N): CA 51.361 51.361 56.473 -5.112 RESID 100 (N): CB 38.920 38.920 37.381 1.539 RESID 100 (N): H 6.241 6.241 8.811 -2.570 RESID 101 (W): N 118.266 118.266 120.635 -2.369 RESID 101 (W): C 178.301 178.301 175.891 2.410 RESID 101 (W): CA 60.539 60.539 57.290 3.249 RESID 101 (W): CB 29.830 29.830 29.172 0.658 RESID 101 (W): H 8.409 8.409 7.602 0.807 RESID 102 (G): N 106.147 106.147 107.015 -0.868 RESID 102 (G): C 177.640 177.640 175.913 1.727 RESID 102 (G): CA 46.914 46.914 45.328 1.586 RESID 102 (G): H 8.504 8.504 7.300 1.204 RESID 103 (R): N 121.347 121.347 121.504 -0.157 RESID 103 (R): C 177.738 177.738 178.223 -0.485 RESID 103 (R): CA 57.942 57.942 58.581 -0.639 RESID 103 (R): CB 30.219 30.219 30.206 0.013 RESID 103 (R): H 8.099 8.099 8.050 0.049 RESID 104 (I): N 120.930 120.930 120.113 0.817 RESID 104 (I): C 178.197 178.197 177.691 0.506 RESID 104 (I): CA 66.535 66.535 64.433 2.102 RESID 104 (I): CB 36.045 36.045 37.858 -1.813 RESID 104 (I): H 7.690 7.690 8.013 -0.323 RESID 105 (V): N 120.938 120.938 119.759 1.179 RESID 105 (V): C 177.854 177.854 177.627 0.227 RESID 105 (V): CA 67.458 67.458 66.374 1.084 RESID 105 (V): CB 30.374 30.374 30.392 -0.018 RESID 105 (V): H 8.245 8.245 7.435 0.810 RESID 106 (A): N 121.165 121.165 122.371 -1.206 RESID 106 (A): C 178.284 178.284 179.685 -1.401 RESID 106 (A): CA 54.598 54.598 54.177 0.421 RESID 106 (A): CB 17.515 17.515 18.268 -0.753 RESID 106 (A): H 7.529 7.529 7.579 -0.050 RESID 107 (F): N 119.242 119.242 119.306 -0.064 RESID 107 (F): C 176.390 176.390 177.492 -1.102 RESID 107 (F): CA 60.173 60.173 60.884 -0.711 RESID 107 (F): CB 37.087 37.087 38.501 -1.414 RESID 107 (F): H 7.974 7.974 7.707 0.267 RESID 108 (F): N 120.009 120.009 117.792 2.217 RESID 108 (F): C 177.640 177.640 177.312 0.328 RESID 108 (F): CA 62.424 62.424 60.700 1.724 RESID 108 (F): CB 35.346 35.346 38.500 -3.154 RESID 108 (F): H 7.946 7.946 8.258 -0.312 RESID 109 (S): N 114.631 114.631 115.630 -0.999 RESID 109 (S): C 177.770 177.770 176.849 0.921 RESID 109 (S): CA 63.349 63.349 61.550 1.799 RESID 109 (S): H 8.424 8.424 7.822 0.602 RESID 110 (F): N 124.230 124.230 124.019 0.211 RESID 110 (F): C 176.708 176.708 177.278 -0.570 RESID 110 (F): CA 59.614 59.614 59.578 0.036 RESID 110 (F): CB 37.444 37.444 39.056 -1.613 RESID 110 (F): H 9.052 9.052 8.606 0.446 RESID 111 (G): N 105.893 105.893 106.032 -0.139 RESID 111 (G): C 176.795 176.795 175.967 0.828 RESID 111 (G): CA 47.376 47.376 46.353 1.022 RESID 111 (G): H 7.926 7.926 8.508 -0.582 RESID 112 (G): N 107.410 107.410 109.568 -2.158 RESID 112 (G): C 174.650 174.650 175.440 -0.790 RESID 112 (G): CA 47.305 47.305 46.436 0.869 RESID 112 (G): H 8.799 8.799 7.958 0.841 RESID 113 (A): N 124.313 124.313 125.000 -0.687 RESID 113 (A): C 181.300 181.300 179.236 2.064 RESID 113 (A): CA 54.527 54.527 54.757 -0.230 RESID 113 (A): CB 17.483 17.483 18.326 -0.843 RESID 113 (A): H 8.212 8.212 7.726 0.486 RESID 114 (L): N 118.878 118.878 118.861 0.017 RESID 114 (L): C 180.286 180.286 178.438 1.848 RESID 114 (L): CA 56.982 56.982 57.831 -0.849 RESID 114 (L): CB 41.017 41.017 41.543 -0.526 RESID 114 (L): H 8.161 8.161 7.904 0.257 RESID 115 (C): N 119.002 119.002 117.914 1.088 RESID 115 (C): C 176.087 176.087 177.008 -0.921 RESID 115 (C): CA 63.944 63.944 61.843 2.101 RESID 115 (C): CB 25.635 25.635 26.932 -1.297 RESID 115 (C): H 8.070 8.070 7.931 0.139 RESID 116 (V): N 118.737 118.737 120.922 -2.185 RESID 116 (V): C 177.494 177.494 178.181 -0.687 RESID 116 (V): CA 66.762 66.762 67.010 -0.248 RESID 116 (V): CB 30.763 30.763 31.265 -0.502 RESID 116 (V): H 7.995 7.995 7.830 0.165 RESID 117 (E): N 118.886 118.886 119.699 -0.813 RESID 117 (E): C 178.424 178.424 178.939 -0.515 RESID 117 (E): CA 58.760 58.760 59.708 -0.948 RESID 117 (E): CB 28.054 28.054 29.537 -1.483 RESID 117 (E): H 8.059 8.059 7.901 0.158 RESID 118 (S): N 113.417 113.417 115.159 -1.742 RESID 118 (S): C 175.607 175.607 176.574 -0.967 RESID 118 (S): CA 62.638 62.638 61.482 1.156 RESID 118 (S): CB 61.061 61.061 63.357 -2.296 RESID 118 (S): H 7.626 7.626 7.752 -0.126 RESID 119 (V): N 120.612 120.612 121.211 -0.599 RESID 119 (V): C 179.713 179.713 177.703 2.010 RESID 119 (V): CA 66.225 66.225 64.665 1.560 RESID 119 (V): CB 30.079 30.079 31.660 -1.581 RESID 119 (V): H 7.297 7.297 8.179 -0.882 RESID 120 (D): N 122.546 122.546 121.606 0.940 RESID 120 (D): C 178.057 178.057 177.606 0.451 RESID 120 (D): CA 56.989 56.989 56.838 0.151 RESID 120 (D): CB 39.923 39.923 40.881 -0.958 RESID 120 (D): H 8.264 8.264 8.293 -0.029 RESID 121 (K): N 115.636 115.636 117.577 -1.941 RESID 121 (K): C 175.159 175.159 176.380 -1.221 RESID 121 (K): CA 55.260 55.260 56.499 -1.239 RESID 121 (K): CB 30.775 30.775 33.251 -2.476 RESID 121 (K): H 7.558 7.558 7.506 0.052 RESID 122 (E): N 113.915 113.915 116.820 -2.905 RESID 122 (E): C 176.109 176.109 175.855 0.254 RESID 122 (E): CA 57.307 57.307 57.905 -0.598 RESID 122 (E): CB 25.332 25.332 28.698 -3.366 RESID 122 (E): H 7.826 7.826 8.064 -0.238 RESID 124 (Q): N 119.233 119.233 119.392 -0.159 RESID 124 (Q): C 177.640 177.640 177.077 0.563 RESID 124 (Q): CA 59.472 59.472 56.595 2.877 RESID 124 (Q): CB 26.490 26.490 28.976 -2.486 RESID 124 (Q): H 8.626 8.626 8.207 0.419 RESID 125 (V): N 117.011 117.011 114.437 2.574 RESID 125 (V): C 175.826 175.826 175.397 0.429 RESID 125 (V): CA 63.136 63.136 63.391 -0.254 RESID 125 (V): CB 30.297 30.297 30.991 -0.694 RESID 125 (V): H 7.870 7.870 8.445 -0.575 RESID 126 (L): N 117.058 117.058 115.044 2.014 RESID 126 (L): C 178.096 178.096 178.080 0.016 RESID 126 (L): CA 55.085 55.085 56.818 -1.733 RESID 126 (L): CB 40.273 40.273 42.653 -2.380 RESID 126 (L): H 7.747 7.747 7.880 -0.133 RESID 127 (V): N 119.457 119.457 120.579 -1.122 RESID 127 (V): C 177.150 177.150 178.250 -1.100 RESID 127 (V): CA 67.156 67.156 65.672 1.484 RESID 127 (V): CB 29.753 29.753 30.874 -1.121 RESID 127 (V): H 7.306 7.306 8.245 -0.939 RESID 128 (S): N 110.647 110.647 113.966 -3.319 RESID 128 (S): C 177.222 177.222 176.354 0.868 RESID 128 (S): CA 60.752 60.752 61.194 -0.443 RESID 128 (S): CB 61.605 61.605 62.885 -1.280 RESID 128 (S): H 8.237 8.237 8.420 -0.183 RESID 129 (R): N 123.100 123.100 123.080 0.020 RESID 129 (R): C 175.802 175.802 178.618 -2.816 RESID 129 (R): CA 58.227 58.227 59.286 -1.060 RESID 129 (R): CB 28.199 28.199 30.357 -2.158 RESID 129 (R): H 6.564 6.564 7.742 -1.178 RESID 130 (I): N 118.182 118.182 117.356 0.826 RESID 130 (I): C 178.156 178.156 177.761 0.395 RESID 130 (I): CA 64.346 64.346 65.323 -0.977 RESID 130 (I): CB 36.682 36.682 37.514 -0.832 RESID 130 (I): H 7.955 7.955 8.559 -0.604 RESID 131 (A): N 119.029 119.029 122.335 -3.306 RESID 131 (A): C 179.593 179.593 179.087 0.506 RESID 131 (A): CA 54.598 54.598 54.950 -0.352 RESID 131 (A): CB 17.388 17.388 18.160 -0.772 RESID 131 (A): H 7.582 7.582 8.096 -0.514 RESID 132 (A): N 120.336 120.336 122.055 -1.719 RESID 132 (A): C 181.095 181.095 179.297 1.798 RESID 132 (A): CA 54.598 54.598 55.008 -0.410 RESID 132 (A): CB 16.701 16.701 18.646 -1.945 RESID 132 (A): H 7.224 7.224 7.772 -0.548 RESID 133 (W): N 121.194 121.194 119.986 1.208 RESID 133 (W): C 179.698 179.698 178.440 1.258 RESID 133 (W): CA 57.302 57.302 60.399 -3.097 RESID 133 (W): CB 27.655 27.655 29.856 -2.201 RESID 133 (W): H 8.925 8.925 8.740 0.185 RESID 134 (M): N 116.987 116.987 117.539 -0.552 RESID 134 (M): C 178.277 178.277 178.381 -0.104 RESID 134 (M): CA 59.578 59.578 59.426 0.152 RESID 134 (M): CB 33.559 33.559 32.566 0.993 RESID 134 (M): H 8.863 8.863 8.375 0.488 RESID 135 (A): N 120.523 120.523 121.243 -0.720 RESID 135 (A): C 179.298 179.298 179.232 0.066 RESID 135 (A): CA 55.433 55.433 55.124 0.309 RESID 135 (A): CB 16.637 16.637 18.279 -1.642 RESID 135 (A): H 8.152 8.152 8.136 0.016 RESID 136 (T): N 116.715 116.715 117.834 -1.119 RESID 136 (T): C 175.106 175.106 176.182 -1.076 RESID 136 (T): CA 66.729 66.729 66.781 -0.052 RESID 136 (T): CB 68.441 68.441 69.007 -0.566 RESID 136 (T): H 8.532 8.532 8.212 0.320 RESID 137 (Y): N 123.204 123.204 122.303 0.901 RESID 137 (Y): C 179.592 179.592 176.886 2.706 RESID 137 (Y): CA 63.065 63.065 59.986 3.079 RESID 137 (Y): CB 37.988 37.988 37.658 0.330 RESID 137 (Y): H 8.809 8.809 7.877 0.932 RESID 138 (L): N 119.247 119.247 120.176 -0.929 RESID 138 (L): C 178.385 178.385 177.913 0.472 RESID 138 (L): CA 58.938 58.938 57.784 1.154 RESID 138 (L): CB 41.708 41.708 41.873 -0.165 RESID 138 (L): H 8.742 8.742 7.656 1.086 RESID 139 (N): N 117.122 117.122 116.093 1.029 RESID 139 (N): C 176.417 176.417 177.148 -0.731 RESID 139 (N): CA 56.448 56.448 55.387 1.061 RESID 139 (N): CB 38.652 38.652 37.836 0.816 RESID 139 (N): H 8.307 8.307 7.872 0.435 RESID 140 (D): N 115.394 115.394 120.266 -4.872 RESID 140 (D): C 177.919 177.919 176.969 0.950 RESID 140 (D): CA 55.953 55.953 56.945 -0.992 RESID 140 (D): CB 39.386 39.386 40.827 -1.441 RESID 140 (D): H 8.439 8.439 8.190 0.249 RESID 141 (H): N 111.695 111.695 113.296 -1.601 RESID 141 (H): C 175.949 175.949 175.587 0.362 RESID 141 (H): CA 56.057 56.057 56.159 -0.102 RESID 141 (H): CB 29.908 29.908 32.236 -2.328 RESID 141 (H): H 8.043 8.043 7.222 0.821 RESID 142 (L): N 117.054 117.054 121.820 -4.766 RESID 142 (L): C 176.530 176.530 177.381 -0.851 RESID 142 (L): CA 55.309 55.309 57.147 -1.837 RESID 142 (L): CB 42.338 42.338 41.554 0.784 RESID 142 (L): H 7.198 7.198 7.883 -0.685 RESID 143 (E): N 121.335 121.335 119.607 1.728 RESID 143 (E): C 173.964 173.964 175.519 -1.555 RESID 143 (E): CA 60.254 60.254 61.011 -0.757 RESID 143 (E): CB 26.257 26.257 28.210 -1.953 RESID 143 (E): H 8.565 8.565 7.592 0.973 RESID 145 (W): N 117.973 117.973 119.809 -1.836 RESID 145 (W): C 179.526 179.526 177.762 1.764 RESID 145 (W): CA 61.606 61.606 60.390 1.216 RESID 145 (W): CB 27.888 27.888 29.278 -1.390 RESID 145 (W): H 7.078 7.078 8.382 -1.304 RESID 146 (I): N 122.101 122.101 111.714 10.387 RESID 146 (I): C 179.110 179.110 176.973 2.137 RESID 146 (I): CA 65.334 65.334 61.679 3.655 RESID 146 (I): CB 36.822 36.822 38.110 -1.288 RESID 146 (I): H 8.389 8.389 7.534 0.855 RESID 147 (Q): N 116.344 116.344 121.372 -5.028 RESID 147 (Q): C 179.526 179.526 177.592 1.934 RESID 147 (Q): CA 58.013 58.013 58.904 -0.891 RESID 147 (Q): CB 26.723 26.723 28.315 -1.592 RESID 147 (Q): H 8.376 8.376 8.077 0.299 RESID 148 (E): N 118.913 118.913 119.878 -0.965 RESID 148 (E): C 176.880 176.880 177.390 -0.510 RESID 148 (E): CA 57.373 57.373 60.139 -2.765 RESID 148 (E): CB 28.432 28.432 29.373 -0.941 RESID 148 (E): H 7.504 7.504 8.010 -0.506 RESID 149 (N): N 116.616 116.616 113.433 3.183 RESID 149 (N): C 173.964 173.964 176.708 -2.744 RESID 149 (N): CA 53.246 53.246 53.748 -0.502 RESID 149 (N): CB 37.133 37.133 39.334 -2.201 RESID 149 (N): H 7.070 7.070 8.067 -0.997 RESID 150 (G): N 104.750 104.750 107.503 -2.753 RESID 150 (G): C 176.022 176.022 174.791 1.231 RESID 150 (G): CA 45.242 45.242 45.341 -0.099 RESID 150 (G): H 7.313 7.313 8.139 -0.826 RESID 151 (G): N 108.385 108.385 109.693 -1.308 RESID 151 (G): C 173.449 173.449 175.203 -1.754 RESID 151 (G): CA 44.032 44.032 45.387 -1.355 RESID 151 (G): H 8.452 8.452 7.500 0.952 RESID 152 (W): N 118.092 118.092 121.969 -3.877 RESID 152 (W): C 178.571 178.571 178.029 0.542 RESID 152 (W): CA 60.077 60.077 60.245 -0.168 RESID 152 (W): CB 28.588 28.588 29.178 -0.590 RESID 152 (W): H 8.644 8.644 8.940 -0.296 RESID 153 (D): N 117.758 117.758 118.650 -0.892 RESID 153 (D): C 179.796 179.796 178.621 1.175 RESID 153 (D): CA 57.302 57.302 57.872 -0.570 RESID 153 (D): CB 39.231 39.231 41.177 -1.946 RESID 153 (D): H 8.827 8.827 8.084 0.743 RESID 154 (T): N 116.817 116.817 117.034 -0.217 RESID 154 (T): C 175.352 175.352 176.450 -1.098 RESID 154 (T): CA 65.910 65.910 66.512 -0.602 RESID 154 (T): CB 67.712 67.712 69.236 -1.524 RESID 154 (T): H 7.494 7.494 7.738 -0.244 RESID 155 (F): N 122.196 122.196 121.940 0.256 RESID 155 (F): C 176.831 176.831 177.516 -0.685 RESID 155 (F): CA 61.286 61.286 60.808 0.478 RESID 155 (F): CB 36.667 36.667 38.317 -1.650 RESID 155 (F): H 6.477 6.477 8.791 -2.314 RESID 156 (V): N 117.387 117.387 119.328 -1.941 RESID 156 (V): C 178.497 178.497 178.218 0.279 RESID 156 (V): CA 66.231 66.231 66.862 -0.631 RESID 156 (V): CB 30.685 30.685 31.231 -0.546 RESID 156 (V): H 7.788 7.788 8.356 -0.568 RESID 157 (E): N 119.876 119.876 120.253 -0.377 RESID 157 (E): C 178.399 178.399 179.170 -0.771 RESID 157 (E): CA 58.760 58.760 59.506 -0.746 RESID 157 (E): CB 28.277 28.277 29.812 -1.535 RESID 157 (E): H 7.409 7.409 8.199 -0.790 RESID 158 (L): N 117.194 117.194 120.432 -3.238 RESID 158 (L): C 178.595 178.595 179.089 -0.494 RESID 158 (L): CA 56.377 56.377 57.702 -1.325 RESID 158 (L): CB 42.571 42.571 42.031 0.540 RESID 158 (L): H 7.584 7.584 7.936 -0.352 RESID 159 (Y): N 115.549 115.549 120.561 -5.012 RESID 159 (Y): C 177.032 177.032 177.412 -0.380 RESID 159 (Y): CA 59.116 59.116 59.405 -0.289 RESID 159 (Y): CB 37.599 37.599 38.388 -0.789 RESID 159 (Y): H 8.099 8.099 8.383 -0.284 RESID 160 (G): N 108.334 108.334 105.756 2.578 RESID 160 (G): C 173.973 173.973 174.022 -0.049 RESID 160 (G): CA 45.064 45.064 44.957 0.107 RESID 160 (G): H 8.020 8.020 8.041 -0.021 RESID 161 (N): N 118.189 118.189 118.192 -0.003 RESID 161 (N): C 175.513 175.513 174.490 1.023 RESID 161 (N): CA 53.104 53.104 53.553 -0.449 RESID 161 (N): CB 38.203 38.203 37.714 0.489 RESID 161 (N): H 8.327 8.327 7.582 0.745 RESID 162 (N): N 119.022 119.022 119.851 -0.829 RESID 162 (N): C 175.690 175.690 174.255 1.435 RESID 162 (N): CA 53.424 53.424 53.112 0.312 RESID 162 (N): CB 38.203 38.203 38.759 -0.556 RESID 162 (N): H 8.363 8.363 8.798 -0.435 RESID 163 (A): N 123.275 123.275 122.540 0.735 RESID 163 (A): C 178.598 178.598 178.043 0.555 RESID 163 (A): CA 53.238 53.238 53.160 0.078 RESID 163 (A): CB 17.611 17.611 19.321 -1.710 RESID 163 (A): H 8.103 8.103 8.097 0.006 RESID 164 (A): N 121.521 121.521 121.292 0.229 RESID 164 (A): C 178.642 178.642 178.579 0.063 RESID 164 (A): CA 52.584 52.584 54.294 -1.710 RESID 164 (A): CB 17.819 17.819 18.415 -0.596 RESID 164 (A): H 8.053 8.053 8.466 -0.413 RESID 165 (A): N 122.101 122.101 118.272 3.829 RESID 165 (A): C 179.124 179.124 177.983 1.141 RESID 165 (A): CA 53.139 53.139 53.463 -0.324 RESID 165 (A): CB 17.978 17.978 19.052 -1.074 RESID 165 (A): H 7.949 7.949 7.861 0.088 RESID 166 (E): N 118.381 118.381 118.154 0.227 RESID 166 (E): C 177.664 177.664 177.628 0.036 RESID 166 (E): CA 57.088 57.088 57.174 -0.086 RESID 166 (E): CB 28.354 28.354 29.851 -1.496 RESID 166 (E): H 8.202 8.202 7.887 0.315 RESID 167 (S): N 115.193 115.193 115.183 0.010 RESID 167 (S): C 175.312 175.312 175.906 -0.594 RESID 167 (S): CA 58.831 58.831 59.590 -0.759 RESID 167 (S): CB 62.537 62.537 64.316 -1.779 RESID 167 (S): H 8.029 8.029 8.029 0.000 RESID 168 (R): N 121.696 121.696 120.712 0.984 RESID 168 (R): C 176.880 176.880 175.553 1.327 RESID 168 (R): CA 56.163 56.163 57.965 -1.802 RESID 168 (R): CB 29.209 29.209 29.116 0.093 RESID 168 (R): H 7.967 7.967 8.441 -0.474 RESID 169 (K): N 120.917 120.917 118.025 2.892 RESID 169 (K): C 177.640 177.640 175.744 1.896 RESID 169 (K): CA 56.697 56.697 57.641 -0.944 RESID 169 (K): CB 31.462 31.462 32.376 -0.914 RESID 169 (K): H 8.011 8.011 8.208 -0.197 RESID 170 (G): N 109.155 109.155 108.820 0.335 RESID 170 (G): C 174.479 174.479 173.568 0.911 RESID 170 (G): CA 45.064 45.064 44.876 0.188 RESID 170 (G): H 8.329 8.329 8.453 -0.124 RESID 171 (Q): N 119.292 119.292 119.215 0.077 RESID 171 (Q): C 176.463 176.463 176.079 0.384 RESID 171 (Q): CA 55.666 55.666 56.296 -0.630 RESID 171 (Q): CB 28.199 28.199 29.626 -1.427 RESID 171 (Q): H 8.035 8.035 8.606 -0.571 RESID 172 (E): N 121.703 121.703 119.605 2.098 RESID 172 (E): C 176.414 176.414 174.814 1.600 RESID 172 (E): CA 56.341 56.341 55.486 0.855 RESID 172 (E): CB 28.821 28.821 32.222 -3.401 RESID 172 (E): H 8.405 8.405 8.695 -0.290 RESID 173 (R): N 121.852 121.852 120.379 1.473 RESID 173 (R): C 176.365 176.365 173.914 2.451 RESID 173 (R): CA 56.199 56.199 55.697 0.502 RESID 173 (R): CB 29.131 29.131 31.844 -2.713 RESID 173 (R): H 8.335 8.335 8.746 -0.411 RESID 174 (L): N 122.640 122.640 123.060 -0.420 RESID 174 (L): C 176.523 176.523 174.719 1.804 RESID 174 (L): CA 54.768 54.768 54.605 0.163 RESID 174 (L): CB 40.784 40.784 44.709 -3.925 RESID 174 (L): H 8.082 8.082 8.846 -0.764 RESID 175 (E): N 125.909 125.909 120.783 5.126 RESID 175 (E): C 181.029 181.029 174.577 6.452 RESID 175 (E): CA 57.398 57.398 55.990 1.408 RESID 175 (E): CB 30.050 30.050 31.168 -1.118 RESID 175 (E): H 7.785 7.785 8.905 -1.120 N HA C CA CB H RESID 5 (M): 2.470 ----- -0.021 0.507 -1.134 0.055 RESID 6 (S): -0.695 ----- -0.192 -2.014 -0.167 -0.093 RESID 7 (Q): -0.194 ----- -0.977 -2.976 -0.554 -0.175 RESID 8 (S): 2.037 ----- 0.458 -2.179 -0.564 0.560 RESID 9 (N): 1.145 ----- -0.013 -0.864 -1.670 0.579 RESID 10 (R): -0.892 ----- -0.950 -0.147 -1.972 -0.730 RESID 11 (E): -2.081 ----- 0.662 0.199 -1.048 -0.525 RESID 12 (L): -1.131 ----- -0.528 -1.151 -1.269 -0.497 RESID 13 (V): -1.572 ----- -1.053 0.625 -0.345 -0.184 RESID 14 (V): -4.265 ----- 1.498 0.436 -1.128 -0.075 RESID 15 (D): -1.208 ----- -0.647 0.642 1.982 -0.849 RESID 16 (F): -1.289 ----- 0.760 1.076 0.205 0.417 RESID 17 (L): -2.777 ----- 0.726 -0.209 -1.310 0.593 RESID 18 (S): -1.269 ----- 1.140 -0.369 -0.338 0.181 RESID 19 (Y): 0.682 ----- 1.248 -0.553 -1.504 -0.708 RESID 20 (K): 0.231 ----- 1.833 -3.139 -4.048 0.549 RESID 21 (L): -2.330 ----- 1.289 -0.110 -2.124 0.768 RESID 22 (S): 2.790 ----- 3.084 -0.012 ----- 0.427 RESID 23 (Q): 1.343 ----- -0.195 -0.191 -0.501 -0.248 RESID 24 (K): -2.086 ----- -1.030 -2.813 -2.115 -0.422 RESID 25 (G): -0.817 ----- 0.985 0.353 ----- -0.222 RESID 26 (Y): -2.807 ----- 1.531 -1.392 0.689 0.338 RESID 27 (S): -5.733 ----- -0.200 -0.951 -0.617 0.511 RESID 28 (W): 0.683 ----- -0.435 -0.777 0.585 0.545 RESID 29 (S): 2.919 ----- -0.048 0.687 -0.896 -0.108 RESID 30 (Q): -0.033 ----- 1.446 0.502 -2.547 -0.735 RESID 31 (F): -3.006 ----- 0.654 -2.141 -2.850 -0.551 RESID 32 (S): -2.437 ----- 0.130 -0.348 -2.313 -0.435 RESID 33 (D): -0.332 ----- 1.085 -1.371 -0.530 -0.401 RESID 34 (V): 0.989 ----- 1.901 -0.435 -0.873 -0.140 RESID 35 (E): 3.961 ----- 1.675 -0.107 -3.538 0.389 RESID 36 (E): 0.716 ----- 1.220 -0.534 -2.554 -0.287 RESID 37 (N): 2.588 ----- 1.026 -1.221 -0.122 0.353 RESID 38 (R): 1.166 ----- 1.087 -1.812 -1.288 -0.250 RESID 39 (T): 0.486 ----- -0.178 -0.248 0.197 -0.009 RESID 40 (E): -0.670 ----- -0.256 -1.034 -0.514 -0.183 RESID 41 (A): 3.058 ----- 0.113 -1.627 -0.652 -0.002 RESID 43 (E): -1.854 ----- 0.881 0.198 0.257 0.158 RESID 44 (G): -1.619 ----- 0.092 -0.936 ----- 0.078 RESID 45 (T): 2.714 ----- 1.565 0.309 -0.778 0.330 RESID 46 (E): 1.371 ----- 1.624 1.107 -1.464 0.574 RESID 47 (S): 1.816 ----- 0.770 0.657 -0.608 0.427 RESID 48 (E): -0.157 ----- 0.566 -0.522 -0.706 -0.721 RESID 49 (A): -2.268 ----- 1.349 -0.732 -0.756 -0.175 RESID 50 (V): 0.111 ----- -1.027 -0.064 -0.858 -0.649 RESID 51 (K): -2.672 ----- -0.012 -1.158 -1.138 -0.385 RESID 52 (Q): -2.268 ----- -0.349 -0.067 -0.908 0.204 RESID 53 (A): -2.960 ----- 0.824 -0.546 -0.829 -0.146 RESID 54 (L): 1.335 ----- 0.661 1.177 -1.333 0.438 RESID 55 (R): -1.866 ----- 0.171 0.922 -1.048 -0.027 RESID 56 (E): -2.325 ----- 1.794 -0.758 -1.417 -0.599 RESID 57 (A): 1.679 ----- 2.176 -0.131 0.025 1.189 RESID 58 (G): 2.001 ----- -0.526 -0.271 ----- 0.503 RESID 59 (D): -0.603 ----- 1.143 0.094 -1.987 -0.078 RESID 60 (E): 0.304 ----- -0.629 -0.279 -1.587 0.181 RESID 61 (F): 2.076 ----- -0.654 -0.743 -0.810 0.416 RESID 62 (E): -3.567 ----- -0.050 -0.689 -1.669 -0.155 RESID 63 (L): -2.883 ----- -0.086 -1.307 -0.885 -0.867 RESID 64 (R): 0.084 ----- 0.979 0.017 -1.438 0.430 RESID 65 (Y): 1.954 ----- -0.109 -3.268 0.605 0.377 RESID 66 (R): -1.667 ----- 0.783 0.915 -1.848 -0.861 RESID 67 (R): -7.227 ----- -0.462 -2.134 -1.583 -0.504 RESID 68 (A): 0.337 ----- 0.535 -0.472 -0.430 -0.376 RESID 69 (F): -0.134 ----- -0.408 -0.244 -0.521 1.021 RESID 70 (S): -0.624 ----- 0.786 -1.011 -0.970 0.272 RESID 71 (D): -0.349 ----- -0.092 -1.004 -1.663 0.284 RESID 72 (L): -0.100 ----- 0.701 -0.551 -1.267 0.330 RESID 73 (T): -3.884 ----- 1.150 -0.607 -1.205 -0.173 RESID 74 (S): 0.889 ----- -1.280 -0.686 -0.551 -0.666 RESID 75 (Q): -1.365 ----- 0.133 -0.687 -2.273 -0.013 RESID 76 (L): -0.318 ----- -1.661 1.869 1.782 -0.170 RESID 77 (H): 2.208 ----- -1.315 -0.900 0.660 0.034 RESID 78 (I): 2.690 ----- 0.173 -0.364 0.377 0.522 RESID 79 (T): 4.525 ----- 1.358 0.715 0.105 0.625 RESID 84 (Y): 0.512 ----- -0.899 -1.821 -1.959 -0.083 RESID 85 (Q): -4.054 ----- -0.464 -0.278 -1.079 -0.127 RESID 86 (S): -1.799 ----- 1.461 0.720 0.511 -0.951 RESID 88 (E): -1.043 ----- -1.682 -1.235 -0.284 0.102 RESID 89 (Q): -4.124 ----- -0.037 -0.224 -1.379 -0.206 RESID 90 (V): -1.168 ----- -0.484 -0.806 -0.484 -0.811 RESID 91 (V): 0.959 ----- 0.034 -1.307 -0.976 -0.934 RESID 92 (N): -0.944 ----- 2.139 -1.362 -2.715 0.145 RESID 93 (E): -0.387 ----- 0.212 -0.408 -2.504 -0.998 RESID 94 (L): 0.709 ----- -0.207 -0.174 -2.134 -0.701 RESID 95 (F): -5.648 ----- -0.340 -1.958 -0.998 -0.999 RESID 96 (R): 4.339 ----- 0.804 1.112 -2.313 -0.579 RESID 97 (D): 0.855 ----- 0.864 -0.572 -2.538 0.893 RESID 98 (G): 1.298 ----- 0.852 -2.104 ----- -0.303 RESID 99 (V): -2.016 ----- -0.606 2.121 -3.366 0.576 RESID 100 (N): -8.938 ----- -0.723 -5.112 1.539 -2.570 RESID 101 (W): -2.369 ----- 2.410 3.249 0.658 0.807 RESID 102 (G): -0.868 ----- 1.727 1.586 ----- 1.204 RESID 103 (R): -0.157 ----- -0.485 -0.639 0.013 0.049 RESID 104 (I): 0.817 ----- 0.506 2.102 -1.813 -0.323 RESID 105 (V): 1.179 ----- 0.227 1.084 -0.018 0.810 RESID 106 (A): -1.206 ----- -1.401 0.421 -0.753 -0.050 RESID 107 (F): -0.064 ----- -1.102 -0.711 -1.414 0.267 RESID 108 (F): 2.217 ----- 0.328 1.724 -3.154 -0.312 RESID 109 (S): -0.999 ----- 0.921 1.799 ----- 0.602 RESID 110 (F): 0.211 ----- -0.570 0.036 -1.613 0.446 RESID 111 (G): -0.139 ----- 0.828 1.022 ----- -0.582 RESID 112 (G): -2.158 ----- -0.790 0.869 ----- 0.841 RESID 113 (A): -0.687 ----- 2.064 -0.230 -0.843 0.486 RESID 114 (L): 0.017 ----- 1.848 -0.849 -0.526 0.257 RESID 115 (C): 1.088 ----- -0.921 2.101 -1.297 0.139 RESID 116 (V): -2.185 ----- -0.687 -0.248 -0.502 0.165 RESID 117 (E): -0.813 ----- -0.515 -0.948 -1.483 0.158 RESID 118 (S): -1.742 ----- -0.967 1.156 -2.296 -0.126 RESID 119 (V): -0.599 ----- 2.010 1.560 -1.581 -0.882 RESID 120 (D): 0.940 ----- 0.451 0.151 -0.958 -0.029 RESID 121 (K): -1.941 ----- -1.221 -1.239 -2.476 0.052 RESID 122 (E): -2.905 ----- 0.254 -0.598 -3.366 -0.238 RESID 124 (Q): -0.159 ----- 0.563 2.877 -2.486 0.419 RESID 125 (V): 2.574 ----- 0.429 -0.254 -0.694 -0.575 RESID 126 (L): 2.014 ----- 0.016 -1.733 -2.380 -0.133 RESID 127 (V): -1.122 ----- -1.100 1.484 -1.121 -0.939 RESID 128 (S): -3.319 ----- 0.868 -0.443 -1.280 -0.183 RESID 129 (R): 0.020 ----- -2.816 -1.060 -2.158 -1.178 RESID 130 (I): 0.826 ----- 0.395 -0.977 -0.832 -0.604 RESID 131 (A): -3.306 ----- 0.506 -0.352 -0.772 -0.514 RESID 132 (A): -1.719 ----- 1.798 -0.410 -1.945 -0.548 RESID 133 (W): 1.208 ----- 1.258 -3.097 -2.201 0.185 RESID 134 (M): -0.552 ----- -0.104 0.152 0.993 0.488 RESID 135 (A): -0.720 ----- 0.066 0.309 -1.642 0.016 RESID 136 (T): -1.119 ----- -1.076 -0.052 -0.566 0.320 RESID 137 (Y): 0.901 ----- 2.706 3.079 0.330 0.932 RESID 138 (L): -0.929 ----- 0.472 1.154 -0.165 1.086 RESID 139 (N): 1.029 ----- -0.731 1.061 0.816 0.435 RESID 140 (D): -4.872 ----- 0.950 -0.992 -1.441 0.249 RESID 141 (H): -1.601 ----- 0.362 -0.102 -2.328 0.821 RESID 142 (L): -4.766 ----- -0.851 -1.837 0.784 -0.685 RESID 143 (E): 1.728 ----- -1.555 -0.757 -1.953 0.973 RESID 145 (W): -1.836 ----- 1.764 1.216 -1.390 -1.304 RESID 146 (I): 10.387 ----- 2.137 3.655 -1.288 0.855 RESID 147 (Q): -5.028 ----- 1.934 -0.891 -1.592 0.299 RESID 148 (E): -0.965 ----- -0.510 -2.765 -0.941 -0.506 RESID 149 (N): 3.183 ----- -2.744 -0.502 -2.201 -0.997 RESID 150 (G): -2.753 ----- 1.231 -0.099 ----- -0.826 RESID 151 (G): -1.308 ----- -1.754 -1.355 ----- 0.952 RESID 152 (W): -3.877 ----- 0.542 -0.168 -0.590 -0.296 RESID 153 (D): -0.892 ----- 1.175 -0.570 -1.946 0.743 RESID 154 (T): -0.217 ----- -1.098 -0.602 -1.524 -0.244 RESID 155 (F): 0.256 ----- -0.685 0.478 -1.650 -2.314 RESID 156 (V): -1.941 ----- 0.279 -0.631 -0.546 -0.568 RESID 157 (E): -0.377 ----- -0.771 -0.746 -1.535 -0.790 RESID 158 (L): -3.238 ----- -0.494 -1.325 0.540 -0.352 RESID 159 (Y): -5.012 ----- -0.380 -0.289 -0.789 -0.284 RESID 160 (G): 2.578 ----- -0.049 0.107 ----- -0.021 RESID 161 (N): -0.003 ----- 1.023 -0.449 0.489 0.745 RESID 162 (N): -0.829 ----- 1.435 0.312 -0.556 -0.435 RESID 163 (A): 0.735 ----- 0.555 0.078 -1.710 0.006 RESID 164 (A): 0.229 ----- 0.063 -1.710 -0.596 -0.413 RESID 165 (A): 3.829 ----- 1.141 -0.324 -1.074 0.088 RESID 166 (E): 0.227 ----- 0.036 -0.086 -1.496 0.315 RESID 167 (S): 0.010 ----- -0.594 -0.759 -1.779 0.000 RESID 168 (R): 0.984 ----- 1.327 -1.802 0.093 -0.474 RESID 169 (K): 2.892 ----- 1.896 -0.944 -0.914 -0.197 RESID 170 (G): 0.335 ----- 0.911 0.188 ----- -0.124 RESID 171 (Q): 0.077 ----- 0.384 -0.630 -1.427 -0.571 RESID 172 (E): 2.098 ----- 1.600 0.855 -3.401 -0.290 RESID 173 (R): 1.473 ----- 2.451 0.502 -2.713 -0.411 RESID 174 (L): -0.420 ----- 1.804 0.163 -3.925 -0.764 RESID 175 (E): 5.126 ----- 6.452 1.408 -1.118 -1.120 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 164 Average Difference: 0.408 +/- 2.400 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: 1.222 ppm Count: 164 Average Difference: -0.360 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 164 Average Difference: 0.299 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 151 Average Difference: 1.111 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 164 Average Difference: 0.074 +/- 0.603 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (A): N 124.786 124.786 122.485 2.301 RESID 4 (A): C 178.272 178.272 179.614 -1.342 RESID 4 (A): CA 52.566 52.566 54.425 -1.859 RESID 4 (A): CB 18.234 18.234 18.998 -0.764 RESID 4 (A): H 8.414 8.414 8.551 -0.137 RESID 5 (M): N 119.681 119.681 118.203 1.478 RESID 5 (M): C 176.929 176.929 178.057 -1.128 RESID 5 (M): CA 55.594 55.594 58.057 -2.463 RESID 5 (M): CB 31.540 31.540 32.115 -0.575 RESID 5 (M): H 8.336 8.336 8.476 -0.140 RESID 6 (S): N 116.162 116.162 116.097 0.065 RESID 6 (S): C 175.924 175.924 176.595 -0.671 RESID 6 (S): CA 59.009 59.009 61.251 -2.242 RESID 6 (S): CB 62.537 62.537 62.836 -0.299 RESID 6 (S): H 8.272 8.272 7.864 0.408 RESID 7 (Q): N 122.263 122.263 121.583 0.680 RESID 7 (Q): C 177.027 177.027 178.229 -1.202 RESID 7 (Q): CA 56.270 56.270 58.894 -2.624 RESID 7 (Q): CB 27.739 27.739 28.598 -0.859 RESID 7 (Q): H 8.314 8.314 7.955 0.359 RESID 8 (S): N 116.625 116.625 114.918 1.707 RESID 8 (S): C 176.457 176.457 176.433 0.024 RESID 8 (S): CA 59.650 59.650 61.713 -2.063 RESID 8 (S): CB 62.226 62.226 62.956 -0.730 RESID 8 (S): H 8.333 8.333 8.356 -0.023 RESID 9 (N): N 121.307 121.307 119.836 1.471 RESID 9 (N): C 177.419 177.419 177.208 0.211 RESID 9 (N): CA 55.487 55.487 56.291 -0.804 RESID 9 (N): CB 37.133 37.133 38.315 -1.182 RESID 9 (N): H 8.611 8.611 7.745 0.866 RESID 10 (R): N 119.830 119.830 121.294 -1.464 RESID 10 (R): C 177.615 177.615 178.216 -0.601 RESID 10 (R): CA 59.258 59.258 59.615 -0.357 RESID 10 (R): CB 28.199 28.199 30.391 -2.192 RESID 10 (R): H 7.996 7.996 8.416 -0.420 RESID 11 (E): N 117.270 117.270 119.381 -2.111 RESID 11 (E): C 179.649 179.649 178.469 1.180 RESID 11 (E): CA 59.009 59.009 59.128 -0.119 RESID 11 (E): CB 28.121 28.121 29.267 -1.146 RESID 11 (E): H 7.885 7.885 8.256 -0.371 RESID 12 (L): N 119.900 119.900 120.991 -1.091 RESID 12 (L): C 178.473 178.473 178.316 0.157 RESID 12 (L): CA 57.693 57.693 58.253 -0.560 RESID 12 (L): CB 40.629 40.629 41.655 -1.026 RESID 12 (L): H 7.691 7.691 7.754 -0.063 RESID 13 (V): N 117.320 117.320 118.838 -1.518 RESID 13 (V): C 177.272 177.272 178.480 -1.208 RESID 13 (V): CA 67.156 67.156 66.899 0.257 RESID 13 (V): CB 31.229 31.229 31.294 -0.065 RESID 13 (V): H 7.629 7.629 7.695 -0.066 RESID 14 (V): N 116.659 116.659 121.043 -4.384 RESID 14 (V): C 178.718 178.718 176.995 1.723 RESID 14 (V): CA 66.516 66.516 66.388 0.128 RESID 14 (V): CB 30.374 30.374 31.693 -1.319 RESID 14 (V): H 8.210 8.210 8.156 0.054 RESID 15 (D): N 120.374 120.374 121.360 -0.986 RESID 15 (D): C 177.557 177.557 177.829 -0.272 RESID 15 (D): CA 58.476 58.476 57.675 0.801 RESID 15 (D): CB 42.553 42.553 40.749 1.804 RESID 15 (D): H 7.967 7.967 8.715 -0.748 RESID 16 (F): N 119.864 119.864 119.887 -0.023 RESID 16 (F): C 178.252 178.252 178.019 0.233 RESID 16 (F): CA 62.780 62.780 62.359 0.420 RESID 16 (F): CB 39.060 39.060 39.157 -0.097 RESID 16 (F): H 8.228 8.228 7.879 0.349 RESID 17 (L): N 116.312 116.312 119.258 -2.946 RESID 17 (L): C 179.649 179.649 179.302 0.347 RESID 17 (L): CA 57.764 57.764 58.359 -0.595 RESID 17 (L): CB 40.085 40.085 41.669 -1.584 RESID 17 (L): H 8.766 8.766 8.548 0.218 RESID 18 (S): N 113.715 113.715 114.735 -1.020 RESID 18 (S): C 177.362 177.362 176.697 0.665 RESID 18 (S): CA 61.948 61.948 62.302 -0.354 RESID 18 (S): CB 63.003 63.003 63.419 -0.416 RESID 18 (S): H 8.384 8.384 8.278 0.106 RESID 19 (Y): N 124.570 124.570 123.209 1.361 RESID 19 (Y): C 178.415 178.415 177.878 0.537 RESID 19 (Y): CA 59.764 59.764 59.963 -0.199 RESID 19 (Y): CB 37.016 37.016 38.199 -1.183 RESID 19 (Y): H 8.155 8.155 8.981 -0.826 RESID 20 (K): N 119.739 119.739 120.351 -0.612 RESID 20 (K): C 180.456 180.456 179.053 1.403 RESID 20 (K): CA 56.488 56.488 59.422 -2.933 RESID 20 (K): CB 28.159 28.159 32.530 -4.371 RESID 20 (K): H 8.224 8.224 8.179 0.045 RESID 21 (L): N 118.092 118.092 120.335 -2.243 RESID 21 (L): C 179.989 179.989 178.923 1.066 RESID 21 (L): CA 58.126 58.126 58.267 -0.141 RESID 21 (L): CB 39.608 39.608 41.948 -2.340 RESID 21 (L): H 8.586 8.586 7.908 0.678 RESID 22 (S): N 117.304 117.304 114.012 3.292 RESID 22 (S): C 180.152 180.152 176.914 3.238 RESID 22 (S): CA 61.287 61.287 60.977 0.310 RESID 22 (S): H 8.266 8.266 7.706 0.560 RESID 23 (Q): N 122.497 122.497 121.474 1.023 RESID 23 (Q): C 177.297 177.297 177.455 -0.158 RESID 23 (Q): CA 57.942 57.942 58.302 -0.360 RESID 23 (Q): CB 27.811 27.811 28.392 -0.581 RESID 23 (Q): H 7.571 7.571 8.393 -0.823 RESID 24 (K): N 116.038 116.038 117.329 -1.291 RESID 24 (K): C 175.704 175.704 176.589 -0.885 RESID 24 (K): CA 53.495 53.495 56.642 -3.147 RESID 24 (K): CB 31.229 31.229 33.469 -2.240 RESID 24 (K): H 7.134 7.134 7.502 -0.368 RESID 25 (G): N 105.283 105.283 105.869 -0.586 RESID 25 (G): C 174.013 174.013 173.497 0.516 RESID 25 (G): CA 44.779 44.779 44.438 0.341 RESID 25 (G): H 7.483 7.483 7.637 -0.154 RESID 26 (Y): N 119.547 119.547 120.911 -1.364 RESID 26 (Y): C 175.122 175.122 174.081 1.041 RESID 26 (Y): CA 55.132 55.132 56.717 -1.585 RESID 26 (Y): CB 40.080 40.080 38.686 1.394 RESID 26 (Y): H 7.788 7.788 7.542 0.246 RESID 27 (S): N 115.088 115.088 120.007 -4.919 RESID 27 (S): C 174.452 174.452 175.103 -0.651 RESID 27 (S): CA 56.306 56.306 56.014 0.292 RESID 27 (S): CB 63.921 63.921 63.970 -0.049 RESID 27 (S): H 8.473 8.473 8.687 -0.214 RESID 28 (W): N 127.014 127.014 128.354 -1.340 RESID 28 (W): C 177.002 177.002 178.337 -1.335 RESID 28 (W): CA 59.472 59.472 59.457 0.015 RESID 28 (W): CB 29.830 29.830 28.783 1.047 RESID 28 (W): H 8.897 8.897 8.592 0.305 RESID 29 (S): N 112.044 112.044 114.167 -2.123 RESID 29 (S): C 175.106 175.106 175.602 -0.496 RESID 29 (S): CA 59.472 59.472 60.020 -0.548 RESID 29 (S): CB 62.226 62.226 62.961 -0.735 RESID 29 (S): H 8.129 8.129 8.188 -0.059 RESID 30 (Q): N 119.160 119.160 119.924 -0.764 RESID 30 (Q): C 176.218 176.218 175.497 0.721 RESID 30 (Q): CA 56.412 56.412 55.672 0.740 RESID 30 (Q): CB 27.578 27.578 28.750 -1.172 RESID 30 (Q): H 7.370 7.370 7.603 -0.233 RESID 31 (F): N 116.277 116.277 117.434 -1.157 RESID 31 (F): C 175.217 175.217 175.863 -0.646 RESID 31 (F): CA 56.234 56.234 58.403 -2.169 RESID 31 (F): CB 39.066 39.066 36.453 2.614 RESID 31 (F): H 7.248 7.248 7.517 -0.269 RESID 32 (S): N 113.683 113.683 116.778 -3.095 RESID 32 (S): C 173.793 173.793 175.177 -1.384 RESID 32 (S): CA 57.124 57.124 59.380 -2.256 RESID 32 (S): CB 63.081 63.081 62.764 0.317 RESID 32 (S): H 7.242 7.242 8.347 -1.105 RESID 33 (D): N 122.195 122.195 123.984 -1.789 RESID 33 (D): C 176.394 176.394 175.625 0.769 RESID 33 (D): CA 53.748 53.748 55.736 -1.988 RESID 33 (D): CB 40.398 40.398 39.692 0.706 RESID 33 (D): H 8.257 8.257 8.653 -0.396 RESID 34 (V): N 118.913 118.913 112.376 6.537 RESID 34 (V): C 176.328 176.328 175.549 0.779 RESID 34 (V): CA 61.891 61.891 64.340 -2.449 RESID 34 (V): CB 32.015 32.015 30.196 1.819 RESID 34 (V): H 7.852 7.852 7.898 -0.046 RESID 35 (E): N 124.205 124.205 118.850 5.355 RESID 35 (E): C 176.586 176.586 174.528 2.058 RESID 35 (E): CA 56.057 56.057 55.557 0.500 RESID 35 (E): CB 28.898 28.898 33.402 -4.504 RESID 35 (E): H 8.401 8.401 7.980 0.421 RESID 36 (E): N 121.670 121.670 117.947 3.723 RESID 36 (E): C 176.218 176.218 173.787 2.431 RESID 36 (E): CA 55.988 55.988 57.047 -1.059 RESID 36 (E): CB 29.442 29.442 29.882 -0.440 RESID 36 (E): H 8.239 8.239 8.726 -0.487 RESID 37 (N): N 119.252 119.252 118.830 0.422 RESID 37 (N): C 175.003 175.003 173.336 1.667 RESID 37 (N): CA 52.655 52.655 52.660 -0.005 RESID 37 (N): CB 38.212 38.212 40.289 -2.077 RESID 37 (N): H 8.412 8.412 8.278 0.134 RESID 38 (R): N 121.622 121.622 122.661 -1.039 RESID 38 (R): C 176.610 176.610 173.316 3.294 RESID 38 (R): CA 55.364 55.364 55.396 -0.032 RESID 38 (R): CB 29.419 29.419 31.853 -2.434 RESID 38 (R): H 8.227 8.227 7.743 0.484 RESID 39 (T): N 115.681 115.681 112.999 2.682 RESID 39 (T): C 174.500 174.500 173.683 0.817 RESID 39 (T): CA 61.606 61.606 62.031 -0.425 RESID 39 (T): CB 69.163 69.163 69.288 -0.125 RESID 39 (T): H 8.173 8.173 7.966 0.207 RESID 40 (E): N 122.708 122.708 120.642 2.066 RESID 40 (E): C 175.728 175.728 175.321 0.407 RESID 40 (E): CA 55.772 55.772 56.157 -0.385 RESID 40 (E): CB 29.054 29.054 29.496 -0.442 RESID 40 (E): H 8.298 8.298 8.129 0.169 RESID 41 (A): N 125.922 125.922 122.913 3.009 RESID 41 (A): C 175.557 175.557 176.243 -0.686 RESID 41 (A): CA 49.973 49.973 53.052 -3.079 RESID 41 (A): CB 17.245 17.245 18.454 -1.210 RESID 41 (A): H 8.212 8.212 8.220 -0.008 RESID 43 (E): N 120.783 120.783 120.345 0.438 RESID 43 (E): C 177.174 177.174 176.587 0.587 RESID 43 (E): CA 56.341 56.341 56.902 -0.561 RESID 43 (E): CB 29.287 29.287 30.766 -1.479 RESID 43 (E): H 8.519 8.519 8.588 -0.069 RESID 44 (G): N 110.022 110.022 108.180 1.842 RESID 44 (G): C 174.773 174.773 174.018 0.755 RESID 44 (G): CA 45.028 45.028 45.938 -0.910 RESID 44 (G): H 8.429 8.429 8.384 0.045 RESID 45 (T): N 112.790 112.790 114.794 -2.004 RESID 45 (T): C 175.726 175.726 174.886 0.840 RESID 45 (T): CA 61.987 61.987 62.280 -0.293 RESID 45 (T): CB 69.304 69.304 69.064 0.240 RESID 45 (T): H 8.125 8.125 8.096 0.029 RESID 46 (E): N 122.752 122.752 121.268 1.484 RESID 46 (E): C 177.419 177.419 175.705 1.714 RESID 46 (E): CA 57.231 57.231 56.329 0.902 RESID 46 (E): CB 28.199 28.199 29.808 -1.609 RESID 46 (E): H 8.765 8.765 8.459 0.306 RESID 47 (S): N 114.895 114.895 111.618 3.277 RESID 47 (S): C 175.826 175.826 175.272 0.554 RESID 47 (S): CA 58.582 58.582 57.934 0.648 RESID 47 (S): CB 62.537 62.537 64.035 -1.498 RESID 47 (S): H 8.355 8.355 7.867 0.488 RESID 48 (E): N 122.429 122.429 122.222 0.207 RESID 48 (E): C 178.099 178.099 177.197 0.902 RESID 48 (E): CA 58.618 58.618 59.212 -0.594 RESID 48 (E): CB 28.475 28.475 29.309 -0.834 RESID 48 (E): H 8.139 8.139 8.278 -0.139 RESID 49 (A): N 120.374 120.374 122.970 -2.596 RESID 49 (A): C 180.843 180.843 179.159 1.684 RESID 49 (A): CA 54.483 54.483 54.816 -0.333 RESID 49 (A): CB 17.435 17.435 18.277 -0.842 RESID 49 (A): H 8.079 8.079 8.299 -0.220 RESID 50 (V): N 118.599 118.599 118.796 -0.197 RESID 50 (V): C 176.921 176.921 177.508 -0.587 RESID 50 (V): CA 65.560 65.560 65.271 0.289 RESID 50 (V): CB 30.297 30.297 30.849 -0.552 RESID 50 (V): H 7.419 7.419 7.995 -0.576 RESID 51 (K): N 117.469 117.469 120.759 -3.290 RESID 51 (K): C 179.061 179.061 178.857 0.204 RESID 51 (K): CA 59.223 59.223 60.109 -0.886 RESID 51 (K): CB 30.996 30.996 32.233 -1.236 RESID 51 (K): H 7.359 7.359 7.598 -0.239 RESID 52 (Q): N 115.930 115.930 117.806 -1.876 RESID 52 (Q): C 177.713 177.713 178.050 -0.337 RESID 52 (Q): CA 58.476 58.476 58.561 -0.085 RESID 52 (Q): CB 26.568 26.568 27.813 -1.245 RESID 52 (Q): H 8.025 8.025 7.902 0.123 RESID 53 (A): N 119.782 119.782 122.145 -2.363 RESID 53 (A): C 180.008 180.008 178.755 1.253 RESID 53 (A): CA 54.385 54.385 54.584 -0.199 RESID 53 (A): CB 17.515 17.515 18.299 -0.784 RESID 53 (A): H 7.655 7.655 7.630 0.025 RESID 54 (L): N 120.443 120.443 120.122 0.321 RESID 54 (L): C 179.330 179.330 177.990 1.340 RESID 54 (L): CA 58.013 58.013 56.636 1.377 RESID 54 (L): CB 40.862 40.862 40.873 -0.011 RESID 54 (L): H 8.419 8.419 7.728 0.691 RESID 55 (R): N 118.423 118.423 120.029 -1.606 RESID 55 (R): C 178.767 178.767 178.235 0.532 RESID 55 (R): CA 60.397 60.397 60.113 0.284 RESID 55 (R): CB 28.743 28.743 30.240 -1.497 RESID 55 (R): H 8.062 8.062 7.859 0.203 RESID 56 (E): N 115.988 115.988 119.337 -3.349 RESID 56 (E): C 180.090 180.090 178.471 1.619 RESID 56 (E): CA 58.760 58.760 59.977 -1.217 RESID 56 (E): CB 28.354 28.354 29.581 -1.227 RESID 56 (E): H 7.772 7.772 8.014 -0.242 RESID 57 (A): N 122.837 122.837 121.390 1.447 RESID 57 (A): C 181.861 181.861 179.724 2.137 RESID 57 (A): CA 54.634 54.634 55.083 -0.449 RESID 57 (A): CB 18.473 18.473 18.575 -0.102 RESID 57 (A): H 8.774 8.774 7.985 0.789 RESID 58 (G): N 108.409 108.409 106.558 1.851 RESID 58 (G): C 175.331 175.331 175.950 -0.619 RESID 58 (G): CA 46.668 46.668 46.896 -0.228 RESID 58 (G): H 9.073 9.073 8.311 0.762 RESID 59 (D): N 122.074 122.074 122.632 -0.558 RESID 59 (D): C 179.023 179.023 178.794 0.229 RESID 59 (D): CA 57.302 57.302 57.426 -0.124 RESID 59 (D): CB 38.842 38.842 40.715 -1.873 RESID 59 (D): H 8.049 8.049 8.522 -0.473 RESID 60 (E): N 120.131 120.131 120.950 -0.819 RESID 60 (E): C 178.522 178.522 179.164 -0.642 RESID 60 (E): CA 59.009 59.009 59.878 -0.869 RESID 60 (E): CB 28.199 28.199 29.755 -1.556 RESID 60 (E): H 8.136 8.136 8.391 -0.255 RESID 61 (F): N 121.309 121.309 119.274 2.035 RESID 61 (F): C 176.904 176.904 178.274 -1.370 RESID 61 (F): CA 61.322 61.322 62.039 -0.717 RESID 61 (F): CB 38.609 38.609 39.499 -0.890 RESID 61 (F): H 8.523 8.523 8.153 0.370 RESID 62 (E): N 115.971 115.971 119.954 -3.983 RESID 62 (E): C 177.713 177.713 178.754 -1.041 RESID 62 (E): CA 58.191 58.191 59.441 -1.250 RESID 62 (E): CB 28.277 28.277 29.682 -1.405 RESID 62 (E): H 7.969 7.969 8.404 -0.435 RESID 63 (L): N 116.703 116.703 119.518 -2.815 RESID 63 (L): C 178.963 178.963 177.848 1.115 RESID 63 (L): CA 56.412 56.412 56.753 -0.341 RESID 63 (L): CB 41.406 41.406 42.242 -0.836 RESID 63 (L): H 7.347 7.347 7.852 -0.505 RESID 64 (R): N 117.453 117.453 116.598 0.855 RESID 64 (R): C 177.297 177.297 177.204 0.093 RESID 64 (R): CA 57.337 57.337 58.672 -1.335 RESID 64 (R): CB 29.597 29.597 30.282 -0.685 RESID 64 (R): H 7.995 7.995 8.082 -0.087 RESID 65 (Y): N 118.956 118.956 114.893 4.063 RESID 65 (Y): C 175.278 175.278 177.143 -1.865 RESID 65 (Y): CA 55.701 55.701 58.520 -2.820 RESID 65 (Y): CB 35.986 35.986 39.680 -3.694 RESID 65 (Y): H 7.909 7.909 7.876 0.033 RESID 66 (R): N 119.438 119.438 117.831 1.607 RESID 66 (R): C 178.424 178.424 177.949 0.475 RESID 66 (R): CA 58.476 58.476 59.306 -0.830 RESID 66 (R): CB 28.821 28.821 28.584 0.237 RESID 66 (R): H 7.244 7.244 8.538 -1.294 RESID 67 (R): N 118.936 118.936 120.061 -1.125 RESID 67 (R): C 177.542 177.542 177.810 -0.268 RESID 67 (R): CA 57.444 57.444 59.400 -1.956 RESID 67 (R): CB 28.121 28.121 29.905 -1.784 RESID 67 (R): H 8.417 8.417 8.397 0.020 RESID 68 (A): N 121.797 121.797 121.411 0.386 RESID 68 (A): C 180.337 180.337 179.624 0.713 RESID 68 (A): CA 54.136 54.136 54.375 -0.239 RESID 68 (A): CB 17.467 17.467 17.771 -0.304 RESID 68 (A): H 7.827 7.827 8.314 -0.487 RESID 69 (F): N 115.986 115.986 116.485 -0.499 RESID 69 (F): C 177.468 177.468 177.745 -0.277 RESID 69 (F): CA 58.049 58.049 59.445 -1.396 RESID 69 (F): CB 37.599 37.599 38.516 -0.917 RESID 69 (F): H 8.517 8.517 7.315 1.202 RESID 70 (S): N 116.526 116.526 118.336 -1.810 RESID 70 (S): C 177.640 177.640 176.582 1.058 RESID 70 (S): CA 61.073 61.073 61.832 -0.759 RESID 70 (S): CB 61.993 61.993 63.167 -1.174 RESID 70 (S): H 8.152 8.152 8.761 -0.609 RESID 71 (D): N 121.181 121.181 121.436 -0.255 RESID 71 (D): C 178.546 178.546 178.068 0.478 RESID 71 (D): CA 56.448 56.448 57.114 -0.666 RESID 71 (D): CB 39.231 39.231 40.935 -1.704 RESID 71 (D): H 8.356 8.356 8.347 0.009 RESID 72 (L): N 120.747 120.747 119.679 1.068 RESID 72 (L): C 178.963 178.963 178.357 0.606 RESID 72 (L): CA 57.444 57.444 58.123 -0.679 RESID 72 (L): CB 41.017 41.017 42.173 -1.156 RESID 72 (L): H 7.738 7.738 7.280 0.458 RESID 73 (T): N 109.432 109.432 111.492 -2.060 RESID 73 (T): C 177.481 177.481 176.695 0.786 RESID 73 (T): CA 65.128 65.128 65.893 -0.765 RESID 73 (T): CB 67.720 67.720 68.318 -0.598 RESID 73 (T): H 8.296 8.296 8.443 -0.147 RESID 74 (S): N 115.862 115.862 116.473 -0.611 RESID 74 (S): C 175.361 175.361 176.163 -0.802 RESID 74 (S): CA 60.112 60.112 60.080 0.032 RESID 74 (S): CB 62.537 62.537 62.740 -0.203 RESID 74 (S): H 7.629 7.629 8.324 -0.695 RESID 75 (Q): N 118.551 118.551 118.105 0.446 RESID 75 (Q): C 176.316 176.316 176.547 -0.231 RESID 75 (Q): CA 56.804 56.804 57.346 -0.542 RESID 75 (Q): CB 28.277 28.277 30.085 -1.808 RESID 75 (Q): H 7.640 7.640 7.871 -0.231 RESID 76 (L): N 118.313 118.313 119.935 -1.622 RESID 76 (L): C 174.160 174.160 177.597 -3.437 RESID 76 (L): CA 54.740 54.740 55.901 -1.161 RESID 76 (L): CB 42.727 42.727 43.824 -1.097 RESID 76 (L): H 7.411 7.411 7.564 -0.153 RESID 77 (H): N 120.104 120.104 116.177 3.927 RESID 77 (H): C 174.528 174.528 175.513 -0.985 RESID 77 (H): CA 54.207 54.207 60.002 -5.795 RESID 77 (H): CB 27.966 27.966 29.580 -1.614 RESID 77 (H): H 8.117 8.117 8.397 -0.280 RESID 78 (I): N 122.298 122.298 115.765 6.533 RESID 78 (I): C 174.240 174.240 174.661 -0.421 RESID 78 (I): CA 61.402 61.402 61.367 0.035 RESID 78 (I): CB 37.591 37.591 38.426 -0.835 RESID 78 (I): H 8.655 8.655 8.231 0.424 RESID 79 (T): N 116.442 116.442 116.699 -0.257 RESID 79 (T): C 174.291 174.291 173.909 0.382 RESID 79 (T): CA 61.632 61.632 64.933 -3.301 RESID 79 (T): CB 68.704 68.704 66.958 1.746 RESID 79 (T): H 8.245 8.245 8.040 0.205 RESID 84 (Y): N 120.888 120.888 120.135 0.753 RESID 84 (Y): C 176.708 176.708 177.440 -0.732 RESID 84 (Y): CA 60.432 60.432 61.041 -0.609 RESID 84 (Y): CB 36.745 36.745 37.733 -0.988 RESID 84 (Y): H 8.733 8.733 8.036 0.697 RESID 85 (Q): N 114.530 114.530 118.322 -3.792 RESID 85 (Q): C 178.473 178.473 178.248 0.225 RESID 85 (Q): CA 59.294 59.294 59.679 -0.385 RESID 85 (Q): CB 26.801 26.801 28.111 -1.310 RESID 85 (Q): H 8.413 8.413 8.637 -0.224 RESID 86 (S): N 114.032 114.032 115.801 -1.769 RESID 86 (S): C 178.473 178.473 176.736 1.737 RESID 86 (S): CA 62.175 62.175 61.294 0.881 RESID 86 (S): CB 63.252 63.252 62.705 0.547 RESID 86 (S): H 7.258 7.258 7.657 -0.399 RESID 88 (E): N 119.386 119.386 117.852 1.534 RESID 88 (E): C 177.199 177.199 179.013 -1.814 RESID 88 (E): CA 58.582 58.582 59.586 -1.004 RESID 88 (E): CB 28.976 28.976 28.736 0.240 RESID 88 (E): H 8.534 8.534 7.892 0.642 RESID 89 (Q): N 114.678 114.678 119.922 -5.244 RESID 89 (Q): C 178.669 178.669 178.316 0.353 RESID 89 (Q): CA 58.582 58.582 58.487 0.095 RESID 89 (Q): CB 27.422 27.422 28.369 -0.947 RESID 89 (Q): H 7.500 7.500 7.596 -0.096 RESID 90 (V): N 118.174 118.174 119.415 -1.241 RESID 90 (V): C 178.081 178.081 177.430 0.651 RESID 90 (V): CA 65.555 65.555 65.447 0.108 RESID 90 (V): CB 30.607 30.607 31.022 -0.415 RESID 90 (V): H 7.017 7.017 7.855 -0.838 RESID 91 (V): N 119.489 119.489 119.883 -0.394 RESID 91 (V): C 177.914 177.914 177.805 0.109 RESID 91 (V): CA 65.769 65.769 66.413 -0.644 RESID 91 (V): CB 30.291 30.291 30.792 -0.501 RESID 91 (V): H 7.833 7.833 8.146 -0.313 RESID 92 (N): N 117.180 117.180 118.633 -1.453 RESID 92 (N): C 179.110 179.110 177.216 1.894 RESID 92 (N): CA 54.918 54.918 56.086 -1.168 RESID 92 (N): CB 35.968 35.968 38.567 -2.599 RESID 92 (N): H 8.368 8.368 8.196 0.172 RESID 93 (E): N 118.476 118.476 119.572 -1.096 RESID 93 (E): C 179.355 179.355 178.738 0.617 RESID 93 (E): CA 58.405 58.405 59.093 -0.688 RESID 93 (E): CB 27.733 27.733 29.859 -2.126 RESID 93 (E): H 7.213 7.213 7.776 -0.563 RESID 94 (L): N 120.889 120.889 121.202 -0.313 RESID 94 (L): C 178.473 178.473 178.503 -0.030 RESID 94 (L): CA 57.017 57.017 57.200 -0.183 RESID 94 (L): CB 39.930 39.930 41.471 -1.541 RESID 94 (L): H 7.446 7.446 7.985 -0.539 RESID 95 (F): N 112.902 112.902 117.614 -4.712 RESID 95 (F): C 176.586 176.586 177.648 -1.062 RESID 95 (F): CA 57.159 57.159 59.472 -2.313 RESID 95 (F): CB 38.221 38.221 38.514 -0.293 RESID 95 (F): H 6.916 6.916 8.233 -1.317 RESID 96 (R): N 123.729 123.729 118.622 5.107 RESID 96 (R): C 177.272 177.272 176.872 0.400 RESID 96 (R): CA 59.223 59.223 58.563 0.660 RESID 96 (R): CB 28.432 28.432 30.584 -2.152 RESID 96 (R): H 7.126 7.126 7.617 -0.491 RESID 97 (D): N 116.576 116.576 115.514 1.062 RESID 97 (D): C 175.687 175.687 174.380 1.307 RESID 97 (D): CA 53.673 53.673 54.554 -0.881 RESID 97 (D): CB 40.045 40.045 43.323 -3.278 RESID 97 (D): H 8.644 8.644 7.843 0.801 RESID 98 (G): N 108.551 108.551 107.645 0.906 RESID 98 (G): C 172.690 172.690 172.575 0.115 RESID 98 (G): CA 43.250 43.250 45.398 -2.148 RESID 98 (G): H 7.463 7.463 8.110 -0.647 RESID 99 (V): N 120.630 120.630 122.866 -2.236 RESID 99 (V): C 174.503 174.503 174.429 0.074 RESID 99 (V): CA 62.318 62.318 62.876 -0.558 RESID 99 (V): CB 30.763 30.763 32.653 -1.890 RESID 99 (V): H 8.184 8.184 8.657 -0.473 RESID 100 (N): N 115.485 115.485 116.532 -1.047 RESID 100 (N): C 175.239 175.239 176.921 -1.682 RESID 100 (N): CA 51.361 51.361 54.140 -2.779 RESID 100 (N): CB 38.920 38.920 38.572 0.348 RESID 100 (N): H 6.241 6.241 8.017 -1.776 RESID 101 (W): N 118.266 118.266 119.694 -1.428 RESID 101 (W): C 178.301 178.301 175.883 2.418 RESID 101 (W): CA 60.539 60.539 58.588 1.951 RESID 101 (W): CB 29.830 29.830 28.426 1.404 RESID 101 (W): H 8.409 8.409 8.727 -0.318 RESID 102 (G): N 106.147 106.147 107.156 -1.009 RESID 102 (G): C 177.640 177.640 175.248 2.392 RESID 102 (G): CA 46.914 46.914 44.909 2.005 RESID 102 (G): H 8.504 8.504 7.824 0.680 RESID 103 (R): N 121.347 121.347 121.532 -0.185 RESID 103 (R): C 177.738 177.738 178.008 -0.270 RESID 103 (R): CA 57.942 57.942 58.847 -0.905 RESID 103 (R): CB 30.219 30.219 30.117 0.102 RESID 103 (R): H 8.099 8.099 8.334 -0.235 RESID 104 (I): N 120.930 120.930 119.775 1.155 RESID 104 (I): C 178.197 178.197 177.742 0.455 RESID 104 (I): CA 66.535 66.535 65.099 1.436 RESID 104 (I): CB 36.045 36.045 38.130 -2.085 RESID 104 (I): H 7.690 7.690 7.778 -0.088 RESID 105 (V): N 120.938 120.938 119.276 1.662 RESID 105 (V): C 177.854 177.854 177.910 -0.056 RESID 105 (V): CA 67.458 67.458 65.668 1.790 RESID 105 (V): CB 30.374 30.374 30.521 -0.147 RESID 105 (V): H 8.245 8.245 7.472 0.773 RESID 106 (A): N 121.165 121.165 121.835 -0.670 RESID 106 (A): C 178.284 178.284 179.668 -1.384 RESID 106 (A): CA 54.598 54.598 54.996 -0.398 RESID 106 (A): CB 17.515 17.515 18.677 -1.162 RESID 106 (A): H 7.529 7.529 7.814 -0.285 RESID 107 (F): N 119.242 119.242 119.440 -0.198 RESID 107 (F): C 176.390 176.390 177.324 -0.934 RESID 107 (F): CA 60.173 60.173 60.008 0.165 RESID 107 (F): CB 37.087 37.087 38.495 -1.408 RESID 107 (F): H 7.974 7.974 7.472 0.502 RESID 108 (F): N 120.009 120.009 116.259 3.750 RESID 108 (F): C 177.640 177.640 178.123 -0.483 RESID 108 (F): CA 62.424 62.424 61.742 0.682 RESID 108 (F): CB 35.346 35.346 38.041 -2.695 RESID 108 (F): H 7.946 7.946 7.936 0.010 RESID 109 (S): N 114.631 114.631 115.315 -0.684 RESID 109 (S): C 177.770 177.770 176.102 1.668 RESID 109 (S): CA 63.349 63.349 61.925 1.423 RESID 109 (S): H 8.424 8.424 7.846 0.578 RESID 110 (F): N 124.230 124.230 123.280 0.950 RESID 110 (F): C 176.708 176.708 177.137 -0.429 RESID 110 (F): CA 59.614 59.614 59.709 -0.095 RESID 110 (F): CB 37.444 37.444 38.773 -1.329 RESID 110 (F): H 9.052 9.052 8.097 0.955 RESID 111 (G): N 105.893 105.893 106.070 -0.177 RESID 111 (G): C 176.795 176.795 176.027 0.768 RESID 111 (G): CA 47.376 47.376 46.793 0.583 RESID 111 (G): H 7.926 7.926 8.636 -0.710 RESID 112 (G): N 107.410 107.410 109.416 -2.006 RESID 112 (G): C 174.650 174.650 175.497 -0.847 RESID 112 (G): CA 47.305 47.305 46.352 0.953 RESID 112 (G): H 8.799 8.799 7.897 0.902 RESID 113 (A): N 124.313 124.313 125.055 -0.742 RESID 113 (A): C 181.300 181.300 179.591 1.709 RESID 113 (A): CA 54.527 54.527 54.778 -0.251 RESID 113 (A): CB 17.483 17.483 18.321 -0.838 RESID 113 (A): H 8.212 8.212 7.799 0.413 RESID 114 (L): N 118.878 118.878 118.737 0.141 RESID 114 (L): C 180.286 180.286 179.309 0.977 RESID 114 (L): CA 56.982 56.982 57.283 -0.301 RESID 114 (L): CB 41.017 41.017 41.436 -0.419 RESID 114 (L): H 8.161 8.161 7.935 0.226 RESID 115 (C): N 119.002 119.002 118.854 0.148 RESID 115 (C): C 176.087 176.087 176.857 -0.770 RESID 115 (C): CA 63.944 63.944 62.395 1.549 RESID 115 (C): CB 25.635 25.635 25.872 -0.237 RESID 115 (C): H 8.070 8.070 7.826 0.244 RESID 116 (V): N 118.737 118.737 119.119 -0.382 RESID 116 (V): C 177.494 177.494 178.875 -1.381 RESID 116 (V): CA 66.762 66.762 66.387 0.375 RESID 116 (V): CB 30.763 30.763 30.848 -0.085 RESID 116 (V): H 7.995 7.995 7.618 0.377 RESID 117 (E): N 118.886 118.886 119.029 -0.143 RESID 117 (E): C 178.424 178.424 178.737 -0.313 RESID 117 (E): CA 58.760 58.760 59.186 -0.426 RESID 117 (E): CB 28.054 28.054 29.470 -1.416 RESID 117 (E): H 8.059 8.059 7.817 0.242 RESID 118 (S): N 113.417 113.417 115.728 -2.311 RESID 118 (S): C 175.607 175.607 176.744 -1.137 RESID 118 (S): CA 62.638 62.638 61.546 1.092 RESID 118 (S): CB 61.061 61.061 62.656 -1.595 RESID 118 (S): H 7.626 7.626 7.468 0.158 RESID 119 (V): N 120.612 120.612 121.804 -1.192 RESID 119 (V): C 179.713 179.713 178.104 1.609 RESID 119 (V): CA 66.225 66.225 65.366 0.859 RESID 119 (V): CB 30.079 30.079 31.057 -0.978 RESID 119 (V): H 7.297 7.297 7.770 -0.473 RESID 120 (D): N 122.546 122.546 117.983 4.563 RESID 120 (D): C 178.057 178.057 177.623 0.434 RESID 120 (D): CA 56.989 56.989 56.428 0.561 RESID 120 (D): CB 39.923 39.923 40.967 -1.044 RESID 120 (D): H 8.264 8.264 7.970 0.294 RESID 121 (K): N 115.636 115.636 116.720 -1.084 RESID 121 (K): C 175.159 175.159 175.914 -0.755 RESID 121 (K): CA 55.260 55.260 56.034 -0.774 RESID 121 (K): CB 30.775 30.775 32.371 -1.597 RESID 121 (K): H 7.558 7.558 7.392 0.166 RESID 122 (E): N 113.915 113.915 117.649 -3.734 RESID 122 (E): C 176.109 176.109 175.390 0.719 RESID 122 (E): CA 57.307 57.307 56.886 0.421 RESID 122 (E): CB 25.332 25.332 28.366 -3.034 RESID 122 (E): H 7.826 7.826 7.800 0.026 RESID 124 (Q): N 119.233 119.233 122.346 -3.113 RESID 124 (Q): C 177.640 177.640 176.817 0.823 RESID 124 (Q): CA 59.472 59.472 58.010 1.462 RESID 124 (Q): CB 26.490 26.490 29.106 -2.616 RESID 124 (Q): H 8.626 8.626 8.207 0.419 RESID 125 (V): N 117.011 117.011 115.115 1.896 RESID 125 (V): C 175.826 175.826 176.764 -0.938 RESID 125 (V): CA 63.136 63.136 63.243 -0.107 RESID 125 (V): CB 30.297 30.297 31.373 -1.076 RESID 125 (V): H 7.870 7.870 7.788 0.082 RESID 126 (L): N 117.058 117.058 120.236 -3.178 RESID 126 (L): C 178.096 178.096 177.591 0.505 RESID 126 (L): CA 55.085 55.085 58.134 -3.049 RESID 126 (L): CB 40.273 40.273 41.437 -1.164 RESID 126 (L): H 7.747 7.747 8.233 -0.486 RESID 127 (V): N 119.457 119.457 117.194 2.263 RESID 127 (V): C 177.150 177.150 178.157 -1.007 RESID 127 (V): CA 67.156 67.156 65.861 1.295 RESID 127 (V): CB 29.753 29.753 30.623 -0.870 RESID 127 (V): H 7.306 7.306 8.203 -0.897 RESID 128 (S): N 110.647 110.647 114.904 -4.257 RESID 128 (S): C 177.222 177.222 176.911 0.311 RESID 128 (S): CA 60.752 60.752 61.820 -1.068 RESID 128 (S): CB 61.605 61.605 63.027 -1.422 RESID 128 (S): H 8.237 8.237 7.853 0.384 RESID 129 (R): N 123.100 123.100 122.532 0.568 RESID 129 (R): C 175.802 175.802 178.910 -3.108 RESID 129 (R): CA 58.227 58.227 59.277 -1.050 RESID 129 (R): CB 28.199 28.199 30.642 -2.443 RESID 129 (R): H 6.564 6.564 7.868 -1.304 RESID 130 (I): N 118.182 118.182 117.743 0.439 RESID 130 (I): C 178.156 178.156 177.811 0.345 RESID 130 (I): CA 64.346 64.346 64.873 -0.527 RESID 130 (I): CB 36.682 36.682 37.605 -0.923 RESID 130 (I): H 7.955 7.955 8.416 -0.461 RESID 131 (A): N 119.029 119.029 122.245 -3.216 RESID 131 (A): C 179.593 179.593 179.311 0.282 RESID 131 (A): CA 54.598 54.598 55.224 -0.626 RESID 131 (A): CB 17.388 17.388 18.025 -0.637 RESID 131 (A): H 7.582 7.582 8.732 -1.150 RESID 132 (A): N 120.336 120.336 121.821 -1.485 RESID 132 (A): C 181.095 181.095 179.478 1.617 RESID 132 (A): CA 54.598 54.598 54.677 -0.079 RESID 132 (A): CB 16.701 16.701 18.372 -1.671 RESID 132 (A): H 7.224 7.224 7.768 -0.544 RESID 133 (W): N 121.194 121.194 119.743 1.451 RESID 133 (W): C 179.698 179.698 178.727 0.971 RESID 133 (W): CA 57.302 57.302 60.304 -3.002 RESID 133 (W): CB 27.655 27.655 29.533 -1.878 RESID 133 (W): H 8.925 8.925 8.466 0.459 RESID 134 (M): N 116.987 116.987 118.640 -1.653 RESID 134 (M): C 178.277 178.277 178.815 -0.538 RESID 134 (M): CA 59.578 59.578 57.984 1.594 RESID 134 (M): CB 33.559 33.559 32.088 1.471 RESID 134 (M): H 8.863 8.863 8.751 0.112 RESID 135 (A): N 120.523 120.523 121.258 -0.735 RESID 135 (A): C 179.298 179.298 179.636 -0.338 RESID 135 (A): CA 55.433 55.433 55.350 0.083 RESID 135 (A): CB 16.637 16.637 18.198 -1.561 RESID 135 (A): H 8.152 8.152 8.367 -0.215 RESID 136 (T): N 116.715 116.715 118.011 -1.296 RESID 136 (T): C 175.106 175.106 176.545 -1.439 RESID 136 (T): CA 66.729 66.729 66.944 -0.215 RESID 136 (T): CB 68.441 68.441 69.142 -0.701 RESID 136 (T): H 8.532 8.532 8.243 0.289 RESID 137 (Y): N 123.204 123.204 122.295 0.909 RESID 137 (Y): C 179.592 179.592 177.820 1.772 RESID 137 (Y): CA 63.065 63.065 61.693 1.372 RESID 137 (Y): CB 37.988 37.988 38.244 -0.256 RESID 137 (Y): H 8.809 8.809 8.423 0.386 RESID 138 (L): N 119.247 119.247 120.619 -1.372 RESID 138 (L): C 178.385 178.385 178.378 0.007 RESID 138 (L): CA 58.938 58.938 58.393 0.545 RESID 138 (L): CB 41.708 41.708 42.242 -0.534 RESID 138 (L): H 8.742 8.742 8.351 0.391 RESID 139 (N): N 117.122 117.122 117.013 0.109 RESID 139 (N): C 176.417 176.417 177.101 -0.684 RESID 139 (N): CA 56.448 56.448 55.635 0.813 RESID 139 (N): CB 38.652 38.652 38.009 0.643 RESID 139 (N): H 8.307 8.307 8.174 0.133 RESID 140 (D): N 115.394 115.394 120.496 -5.102 RESID 140 (D): C 177.919 177.919 177.301 0.618 RESID 140 (D): CA 55.953 55.953 56.972 -1.019 RESID 140 (D): CB 39.386 39.386 41.096 -1.710 RESID 140 (D): H 8.439 8.439 8.515 -0.076 RESID 141 (H): N 111.695 111.695 113.479 -1.784 RESID 141 (H): C 175.949 175.949 175.790 0.159 RESID 141 (H): CA 56.057 56.057 56.343 -0.286 RESID 141 (H): CB 29.908 29.908 32.133 -2.225 RESID 141 (H): H 8.043 8.043 7.598 0.445 RESID 142 (L): N 117.054 117.054 122.462 -5.408 RESID 142 (L): C 176.530 176.530 177.748 -1.218 RESID 142 (L): CA 55.309 55.309 57.711 -2.402 RESID 142 (L): CB 42.338 42.338 42.090 0.248 RESID 142 (L): H 7.198 7.198 8.166 -0.968 RESID 143 (E): N 121.335 121.335 120.120 1.215 RESID 143 (E): C 173.964 173.964 175.683 -1.719 RESID 143 (E): CA 60.254 60.254 60.383 -0.129 RESID 143 (E): CB 26.257 26.257 28.561 -2.304 RESID 143 (E): H 8.565 8.565 8.054 0.511 RESID 145 (W): N 117.973 117.973 120.218 -2.245 RESID 145 (W): C 179.526 179.526 177.741 1.785 RESID 145 (W): CA 61.606 61.606 60.255 1.351 RESID 145 (W): CB 27.888 27.888 29.572 -1.683 RESID 145 (W): H 7.078 7.078 8.471 -1.393 RESID 146 (I): N 122.101 122.101 111.469 10.632 RESID 146 (I): C 179.110 179.110 176.931 2.179 RESID 146 (I): CA 65.334 65.334 61.610 3.724 RESID 146 (I): CB 36.822 36.822 38.332 -1.510 RESID 146 (I): H 8.389 8.389 7.579 0.810 RESID 147 (Q): N 116.344 116.344 121.379 -5.035 RESID 147 (Q): C 179.526 179.526 177.345 2.181 RESID 147 (Q): CA 58.013 58.013 58.564 -0.551 RESID 147 (Q): CB 26.723 26.723 27.878 -1.155 RESID 147 (Q): H 8.376 8.376 8.045 0.331 RESID 148 (E): N 118.913 118.913 120.060 -1.147 RESID 148 (E): C 176.880 176.880 177.460 -0.580 RESID 148 (E): CA 57.373 57.373 60.535 -3.162 RESID 148 (E): CB 28.432 28.432 29.542 -1.110 RESID 148 (E): H 7.504 7.504 7.915 -0.411 RESID 149 (N): N 116.616 116.616 114.970 1.646 RESID 149 (N): C 173.964 173.964 177.021 -3.057 RESID 149 (N): CA 53.246 53.246 54.107 -0.861 RESID 149 (N): CB 37.133 37.133 38.194 -1.061 RESID 149 (N): H 7.070 7.070 8.400 -1.330 RESID 150 (G): N 104.750 104.750 107.786 -3.036 RESID 150 (G): C 176.022 176.022 173.997 2.025 RESID 150 (G): CA 45.242 45.242 44.867 0.376 RESID 150 (G): H 7.313 7.313 7.822 -0.509 RESID 151 (G): N 108.385 108.385 108.016 0.369 RESID 151 (G): C 173.449 173.449 175.218 -1.769 RESID 151 (G): CA 44.032 44.032 44.504 -0.472 RESID 151 (G): H 8.452 8.452 7.046 1.406 RESID 152 (W): N 118.092 118.092 121.644 -3.552 RESID 152 (W): C 178.571 178.571 178.572 -0.001 RESID 152 (W): CA 60.077 60.077 59.391 0.686 RESID 152 (W): CB 28.588 28.588 29.892 -1.304 RESID 152 (W): H 8.644 8.644 7.508 1.136 RESID 153 (D): N 117.758 117.758 118.879 -1.121 RESID 153 (D): C 179.796 179.796 178.718 1.078 RESID 153 (D): CA 57.302 57.302 58.415 -1.113 RESID 153 (D): CB 39.231 39.231 40.820 -1.589 RESID 153 (D): H 8.827 8.827 8.135 0.692 RESID 154 (T): N 116.817 116.817 117.002 -0.185 RESID 154 (T): C 175.352 175.352 176.673 -1.321 RESID 154 (T): CA 65.910 65.910 66.400 -0.490 RESID 154 (T): CB 67.712 67.712 68.855 -1.143 RESID 154 (T): H 7.494 7.494 7.492 0.002 RESID 155 (F): N 122.196 122.196 122.179 0.017 RESID 155 (F): C 176.831 176.831 177.658 -0.827 RESID 155 (F): CA 61.286 61.286 61.594 -0.309 RESID 155 (F): CB 36.667 36.667 38.535 -1.869 RESID 155 (F): H 6.477 6.477 8.709 -2.232 RESID 156 (V): N 117.387 117.387 119.014 -1.627 RESID 156 (V): C 178.497 178.497 178.210 0.287 RESID 156 (V): CA 66.231 66.231 66.906 -0.675 RESID 156 (V): CB 30.685 30.685 31.147 -0.462 RESID 156 (V): H 7.788 7.788 9.054 -1.266 RESID 157 (E): N 119.876 119.876 120.034 -0.158 RESID 157 (E): C 178.399 178.399 177.620 0.779 RESID 157 (E): CA 58.760 58.760 59.624 -0.865 RESID 157 (E): CB 28.277 28.277 29.773 -1.496 RESID 157 (E): H 7.409 7.409 7.953 -0.544 RESID 158 (L): N 117.194 117.194 118.239 -1.045 RESID 158 (L): C 178.595 178.595 179.218 -0.623 RESID 158 (L): CA 56.377 56.377 56.515 -0.138 RESID 158 (L): CB 42.571 42.571 42.298 0.273 RESID 158 (L): H 7.584 7.584 7.889 -0.305 RESID 159 (Y): N 115.549 115.549 121.344 -5.795 RESID 159 (Y): C 177.032 177.032 177.141 -0.109 RESID 159 (Y): CA 59.116 59.116 60.264 -1.148 RESID 159 (Y): CB 37.599 37.599 38.590 -0.991 RESID 159 (Y): H 8.099 8.099 8.714 -0.615 RESID 160 (G): N 108.334 108.334 105.057 3.277 RESID 160 (G): C 173.973 173.973 173.703 0.270 RESID 160 (G): CA 45.064 45.064 44.526 0.537 RESID 160 (G): H 8.020 8.020 8.103 -0.083 RESID 161 (N): N 118.189 118.189 117.665 0.524 RESID 161 (N): C 175.513 175.513 173.669 1.844 RESID 161 (N): CA 53.104 53.104 54.554 -1.450 RESID 161 (N): CB 38.203 38.203 38.705 -0.502 RESID 161 (N): H 8.327 8.327 7.909 0.418 RESID 162 (N): N 119.022 119.022 118.476 0.546 RESID 162 (N): C 175.690 175.690 174.566 1.124 RESID 162 (N): CA 53.424 53.424 53.054 0.370 RESID 162 (N): CB 38.203 38.203 39.661 -1.458 RESID 162 (N): H 8.363 8.363 8.550 -0.187 RESID 163 (A): N 123.275 123.275 126.733 -3.458 RESID 163 (A): C 178.598 178.598 177.772 0.826 RESID 163 (A): CA 53.238 53.238 54.010 -0.772 RESID 163 (A): CB 17.611 17.611 19.259 -1.648 RESID 163 (A): H 8.103 8.103 8.680 -0.577 RESID 164 (A): N 121.521 121.521 120.467 1.054 RESID 164 (A): C 178.642 178.642 179.336 -0.694 RESID 164 (A): CA 52.584 52.584 52.360 0.224 RESID 164 (A): CB 17.819 17.819 18.873 -1.054 RESID 164 (A): H 8.053 8.053 8.231 -0.178 RESID 165 (A): N 122.101 122.101 122.423 -0.322 RESID 165 (A): C 179.124 179.124 179.127 -0.003 RESID 165 (A): CA 53.139 53.139 54.042 -0.903 RESID 165 (A): CB 17.978 17.978 18.582 -0.604 RESID 165 (A): H 7.949 7.949 8.215 -0.266 RESID 166 (E): N 118.381 118.381 117.476 0.905 RESID 166 (E): C 177.664 177.664 177.546 0.118 RESID 166 (E): CA 57.088 57.088 58.526 -1.438 RESID 166 (E): CB 28.354 28.354 29.253 -0.899 RESID 166 (E): H 8.202 8.202 8.645 -0.443 RESID 167 (S): N 115.193 115.193 114.348 0.845 RESID 167 (S): C 175.312 175.312 175.236 0.076 RESID 167 (S): CA 58.831 58.831 59.718 -0.887 RESID 167 (S): CB 62.537 62.537 63.472 -0.935 RESID 167 (S): H 8.029 8.029 7.771 0.258 RESID 168 (R): N 121.696 121.696 120.280 1.416 RESID 168 (R): C 176.880 176.880 175.121 1.759 RESID 168 (R): CA 56.163 56.163 56.548 -0.385 RESID 168 (R): CB 29.209 29.209 28.858 0.351 RESID 168 (R): H 7.967 7.967 7.578 0.389 RESID 169 (K): N 120.917 120.917 120.813 0.104 RESID 169 (K): C 177.640 177.640 176.553 1.087 RESID 169 (K): CA 56.697 56.697 56.631 0.066 RESID 169 (K): CB 31.462 31.462 30.293 1.169 RESID 169 (K): H 8.011 8.011 8.226 -0.215 RESID 170 (G): N 109.155 109.155 113.631 -4.476 RESID 170 (G): C 174.479 174.479 173.446 1.033 RESID 170 (G): CA 45.064 45.064 45.707 -0.643 RESID 170 (G): H 8.329 8.329 8.438 -0.109 RESID 171 (Q): N 119.292 119.292 118.535 0.757 RESID 171 (Q): C 176.463 176.463 173.770 2.693 RESID 171 (Q): CA 55.666 55.666 55.340 0.327 RESID 171 (Q): CB 28.199 28.199 30.308 -2.108 RESID 171 (Q): H 8.035 8.035 8.241 -0.206 RESID 172 (E): N 121.703 121.703 119.771 1.932 RESID 172 (E): C 176.414 176.414 174.954 1.460 RESID 172 (E): CA 56.341 56.341 55.319 1.022 RESID 172 (E): CB 28.821 28.821 32.544 -3.723 RESID 172 (E): H 8.405 8.405 8.883 -0.478 RESID 173 (R): N 121.852 121.852 121.033 0.819 RESID 173 (R): C 176.365 176.365 175.118 1.247 RESID 173 (R): CA 56.199 56.199 55.668 0.531 RESID 173 (R): CB 29.131 29.131 30.898 -1.768 RESID 173 (R): H 8.335 8.335 8.500 -0.165 RESID 174 (L): N 122.640 122.640 120.753 1.887 RESID 174 (L): C 176.523 176.523 176.259 0.264 RESID 174 (L): CA 54.768 54.768 54.228 0.540 RESID 174 (L): CB 40.784 40.784 44.079 -3.295 RESID 174 (L): H 8.082 8.082 8.999 -0.917 RESID 175 (E): N 125.909 125.909 118.989 6.920 RESID 175 (E): C 181.029 181.029 174.679 6.350 RESID 175 (E): CA 57.398 57.398 55.828 1.570 RESID 175 (E): CB 30.050 30.050 32.687 -2.637 RESID 175 (E): H 7.785 7.785 8.902 -1.117 N HA C CA CB H RESID 5 (M): 1.478 ----- -1.128 -2.463 -0.575 -0.140 RESID 6 (S): 0.065 ----- -0.671 -2.242 -0.299 0.408 RESID 7 (Q): 0.680 ----- -1.202 -2.624 -0.859 0.359 RESID 8 (S): 1.707 ----- 0.024 -2.063 -0.730 -0.023 RESID 9 (N): 1.471 ----- 0.211 -0.804 -1.182 0.866 RESID 10 (R): -1.464 ----- -0.601 -0.357 -2.192 -0.420 RESID 11 (E): -2.111 ----- 1.180 -0.119 -1.146 -0.371 RESID 12 (L): -1.091 ----- 0.157 -0.560 -1.026 -0.063 RESID 13 (V): -1.518 ----- -1.208 0.257 -0.065 -0.066 RESID 14 (V): -4.384 ----- 1.723 0.128 -1.319 0.054 RESID 15 (D): -0.986 ----- -0.272 0.801 1.804 -0.748 RESID 16 (F): -0.023 ----- 0.233 0.420 -0.097 0.349 RESID 17 (L): -2.946 ----- 0.347 -0.595 -1.584 0.218 RESID 18 (S): -1.020 ----- 0.665 -0.354 -0.416 0.106 RESID 19 (Y): 1.361 ----- 0.537 -0.199 -1.183 -0.826 RESID 20 (K): -0.612 ----- 1.403 -2.933 -4.371 0.045 RESID 21 (L): -2.243 ----- 1.066 -0.141 -2.340 0.678 RESID 22 (S): 3.292 ----- 3.238 0.310 ----- 0.560 RESID 23 (Q): 1.023 ----- -0.158 -0.360 -0.581 -0.823 RESID 24 (K): -1.291 ----- -0.885 -3.147 -2.240 -0.368 RESID 25 (G): -0.586 ----- 0.516 0.341 ----- -0.154 RESID 26 (Y): -1.364 ----- 1.041 -1.585 1.394 0.246 RESID 27 (S): -4.919 ----- -0.651 0.292 -0.049 -0.214 RESID 28 (W): -1.340 ----- -1.335 0.015 1.047 0.305 RESID 29 (S): -2.123 ----- -0.496 -0.548 -0.735 -0.059 RESID 30 (Q): -0.764 ----- 0.721 0.740 -1.172 -0.233 RESID 31 (F): -1.157 ----- -0.646 -2.169 2.614 -0.269 RESID 32 (S): -3.095 ----- -1.384 -2.256 0.317 -1.105 RESID 33 (D): -1.789 ----- 0.769 -1.988 0.706 -0.396 RESID 34 (V): 6.537 ----- 0.779 -2.449 1.819 -0.046 RESID 35 (E): 5.355 ----- 2.058 0.500 -4.504 0.421 RESID 36 (E): 3.723 ----- 2.431 -1.059 -0.440 -0.487 RESID 37 (N): 0.422 ----- 1.667 -0.005 -2.077 0.134 RESID 38 (R): -1.039 ----- 3.294 -0.032 -2.434 0.484 RESID 39 (T): 2.682 ----- 0.817 -0.425 -0.125 0.207 RESID 40 (E): 2.066 ----- 0.407 -0.385 -0.442 0.169 RESID 41 (A): 3.009 ----- -0.686 -3.079 -1.210 -0.008 RESID 43 (E): 0.438 ----- 0.587 -0.561 -1.479 -0.069 RESID 44 (G): 1.842 ----- 0.755 -0.910 ----- 0.045 RESID 45 (T): -2.004 ----- 0.840 -0.293 0.240 0.029 RESID 46 (E): 1.484 ----- 1.714 0.902 -1.609 0.306 RESID 47 (S): 3.277 ----- 0.554 0.648 -1.498 0.488 RESID 48 (E): 0.207 ----- 0.902 -0.594 -0.834 -0.139 RESID 49 (A): -2.596 ----- 1.684 -0.333 -0.842 -0.220 RESID 50 (V): -0.197 ----- -0.587 0.289 -0.552 -0.576 RESID 51 (K): -3.290 ----- 0.204 -0.886 -1.236 -0.239 RESID 52 (Q): -1.876 ----- -0.337 -0.085 -1.245 0.123 RESID 53 (A): -2.363 ----- 1.253 -0.199 -0.784 0.025 RESID 54 (L): 0.321 ----- 1.340 1.377 -0.011 0.691 RESID 55 (R): -1.606 ----- 0.532 0.284 -1.497 0.203 RESID 56 (E): -3.349 ----- 1.619 -1.217 -1.227 -0.242 RESID 57 (A): 1.447 ----- 2.137 -0.449 -0.102 0.789 RESID 58 (G): 1.851 ----- -0.619 -0.228 ----- 0.762 RESID 59 (D): -0.558 ----- 0.229 -0.124 -1.873 -0.473 RESID 60 (E): -0.819 ----- -0.642 -0.869 -1.556 -0.255 RESID 61 (F): 2.035 ----- -1.370 -0.717 -0.890 0.370 RESID 62 (E): -3.983 ----- -1.041 -1.250 -1.405 -0.435 RESID 63 (L): -2.815 ----- 1.115 -0.341 -0.836 -0.505 RESID 64 (R): 0.855 ----- 0.093 -1.335 -0.685 -0.087 RESID 65 (Y): 4.063 ----- -1.865 -2.820 -3.694 0.033 RESID 66 (R): 1.607 ----- 0.475 -0.830 0.237 -1.294 RESID 67 (R): -1.125 ----- -0.268 -1.956 -1.784 0.020 RESID 68 (A): 0.386 ----- 0.713 -0.239 -0.304 -0.487 RESID 69 (F): -0.499 ----- -0.277 -1.396 -0.917 1.202 RESID 70 (S): -1.810 ----- 1.058 -0.759 -1.174 -0.609 RESID 71 (D): -0.255 ----- 0.478 -0.666 -1.704 0.009 RESID 72 (L): 1.068 ----- 0.606 -0.679 -1.156 0.458 RESID 73 (T): -2.060 ----- 0.786 -0.765 -0.598 -0.147 RESID 74 (S): -0.611 ----- -0.802 0.032 -0.203 -0.695 RESID 75 (Q): 0.446 ----- -0.231 -0.542 -1.808 -0.231 RESID 76 (L): -1.622 ----- -3.437 -1.161 -1.097 -0.153 RESID 77 (H): 3.927 ----- -0.985 -5.795 -1.614 -0.280 RESID 78 (I): 6.533 ----- -0.421 0.035 -0.835 0.424 RESID 79 (T): -0.257 ----- 0.382 -3.301 1.746 0.205 RESID 84 (Y): 0.753 ----- -0.732 -0.609 -0.988 0.697 RESID 85 (Q): -3.792 ----- 0.225 -0.385 -1.310 -0.224 RESID 86 (S): -1.769 ----- 1.737 0.881 0.547 -0.399 RESID 88 (E): 1.534 ----- -1.814 -1.004 0.240 0.642 RESID 89 (Q): -5.244 ----- 0.353 0.095 -0.947 -0.096 RESID 90 (V): -1.241 ----- 0.651 0.108 -0.415 -0.838 RESID 91 (V): -0.394 ----- 0.109 -0.644 -0.501 -0.313 RESID 92 (N): -1.453 ----- 1.894 -1.168 -2.599 0.172 RESID 93 (E): -1.096 ----- 0.617 -0.688 -2.126 -0.563 RESID 94 (L): -0.313 ----- -0.030 -0.183 -1.541 -0.539 RESID 95 (F): -4.712 ----- -1.062 -2.313 -0.293 -1.317 RESID 96 (R): 5.107 ----- 0.400 0.660 -2.152 -0.491 RESID 97 (D): 1.062 ----- 1.307 -0.881 -3.278 0.801 RESID 98 (G): 0.906 ----- 0.115 -2.148 ----- -0.647 RESID 99 (V): -2.236 ----- 0.074 -0.558 -1.890 -0.473 RESID 100 (N): -1.047 ----- -1.682 -2.779 0.348 -1.776 RESID 101 (W): -1.428 ----- 2.418 1.951 1.404 -0.318 RESID 102 (G): -1.009 ----- 2.392 2.005 ----- 0.680 RESID 103 (R): -0.185 ----- -0.270 -0.905 0.102 -0.235 RESID 104 (I): 1.155 ----- 0.455 1.436 -2.085 -0.088 RESID 105 (V): 1.662 ----- -0.056 1.790 -0.147 0.773 RESID 106 (A): -0.670 ----- -1.384 -0.398 -1.162 -0.285 RESID 107 (F): -0.198 ----- -0.934 0.165 -1.408 0.502 RESID 108 (F): 3.750 ----- -0.483 0.682 -2.695 0.010 RESID 109 (S): -0.684 ----- 1.668 1.423 ----- 0.578 RESID 110 (F): 0.950 ----- -0.429 -0.095 -1.329 0.955 RESID 111 (G): -0.177 ----- 0.768 0.583 ----- -0.710 RESID 112 (G): -2.006 ----- -0.847 0.953 ----- 0.902 RESID 113 (A): -0.742 ----- 1.709 -0.251 -0.838 0.413 RESID 114 (L): 0.141 ----- 0.977 -0.301 -0.419 0.226 RESID 115 (C): 0.148 ----- -0.770 1.549 -0.237 0.244 RESID 116 (V): -0.382 ----- -1.381 0.375 -0.085 0.377 RESID 117 (E): -0.143 ----- -0.313 -0.426 -1.416 0.242 RESID 118 (S): -2.311 ----- -1.137 1.092 -1.595 0.158 RESID 119 (V): -1.192 ----- 1.609 0.859 -0.978 -0.473 RESID 120 (D): 4.563 ----- 0.434 0.561 -1.044 0.294 RESID 121 (K): -1.084 ----- -0.755 -0.774 -1.597 0.166 RESID 122 (E): -3.734 ----- 0.719 0.421 -3.034 0.026 RESID 124 (Q): -3.113 ----- 0.823 1.462 -2.616 0.419 RESID 125 (V): 1.896 ----- -0.938 -0.107 -1.076 0.082 RESID 126 (L): -3.178 ----- 0.505 -3.049 -1.164 -0.486 RESID 127 (V): 2.263 ----- -1.007 1.295 -0.870 -0.897 RESID 128 (S): -4.257 ----- 0.311 -1.068 -1.422 0.384 RESID 129 (R): 0.568 ----- -3.108 -1.050 -2.443 -1.304 RESID 130 (I): 0.439 ----- 0.345 -0.527 -0.923 -0.461 RESID 131 (A): -3.216 ----- 0.282 -0.626 -0.637 -1.150 RESID 132 (A): -1.485 ----- 1.617 -0.079 -1.671 -0.544 RESID 133 (W): 1.451 ----- 0.971 -3.002 -1.878 0.459 RESID 134 (M): -1.653 ----- -0.538 1.594 1.471 0.112 RESID 135 (A): -0.735 ----- -0.338 0.083 -1.561 -0.215 RESID 136 (T): -1.296 ----- -1.439 -0.215 -0.701 0.289 RESID 137 (Y): 0.909 ----- 1.772 1.372 -0.256 0.386 RESID 138 (L): -1.372 ----- 0.007 0.545 -0.534 0.391 RESID 139 (N): 0.109 ----- -0.684 0.813 0.643 0.133 RESID 140 (D): -5.102 ----- 0.618 -1.019 -1.710 -0.076 RESID 141 (H): -1.784 ----- 0.159 -0.286 -2.225 0.445 RESID 142 (L): -5.408 ----- -1.218 -2.402 0.248 -0.968 RESID 143 (E): 1.215 ----- -1.719 -0.129 -2.304 0.511 RESID 145 (W): -2.245 ----- 1.785 1.351 -1.683 -1.393 RESID 146 (I): 10.632 ----- 2.179 3.724 -1.510 0.810 RESID 147 (Q): -5.035 ----- 2.181 -0.551 -1.155 0.331 RESID 148 (E): -1.147 ----- -0.580 -3.162 -1.110 -0.411 RESID 149 (N): 1.646 ----- -3.057 -0.861 -1.061 -1.330 RESID 150 (G): -3.036 ----- 2.025 0.376 ----- -0.509 RESID 151 (G): 0.369 ----- -1.769 -0.472 ----- 1.406 RESID 152 (W): -3.552 ----- -0.001 0.686 -1.304 1.136 RESID 153 (D): -1.121 ----- 1.078 -1.113 -1.589 0.692 RESID 154 (T): -0.185 ----- -1.321 -0.490 -1.143 0.002 RESID 155 (F): 0.017 ----- -0.827 -0.309 -1.869 -2.232 RESID 156 (V): -1.627 ----- 0.287 -0.675 -0.462 -1.266 RESID 157 (E): -0.158 ----- 0.779 -0.865 -1.496 -0.544 RESID 158 (L): -1.045 ----- -0.623 -0.138 0.273 -0.305 RESID 159 (Y): -5.795 ----- -0.109 -1.148 -0.991 -0.615 RESID 160 (G): 3.277 ----- 0.270 0.537 ----- -0.083 RESID 161 (N): 0.524 ----- 1.844 -1.450 -0.502 0.418 RESID 162 (N): 0.546 ----- 1.124 0.370 -1.458 -0.187 RESID 163 (A): -3.458 ----- 0.826 -0.772 -1.648 -0.577 RESID 164 (A): 1.054 ----- -0.694 0.224 -1.054 -0.178 RESID 165 (A): -0.322 ----- -0.003 -0.903 -0.604 -0.266 RESID 166 (E): 0.905 ----- 0.118 -1.438 -0.899 -0.443 RESID 167 (S): 0.845 ----- 0.076 -0.887 -0.935 0.258 RESID 168 (R): 1.416 ----- 1.759 -0.385 0.351 0.389 RESID 169 (K): 0.104 ----- 1.087 0.066 1.169 -0.215 RESID 170 (G): -4.476 ----- 1.033 -0.643 ----- -0.109 RESID 171 (Q): 0.757 ----- 2.693 0.327 -2.108 -0.206 RESID 172 (E): 1.932 ----- 1.460 1.022 -3.723 -0.478 RESID 173 (R): 0.819 ----- 1.247 0.531 -1.768 -0.165 RESID 174 (L): 1.887 ----- 0.264 0.540 -3.295 -0.917 RESID 175 (E): 6.920 ----- 6.350 1.570 -2.637 -1.117 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 164 Average Difference: 0.265 +/- 2.509 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: 164 Average Difference: -0.270 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 164 Average Difference: 0.433 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 151 Average Difference: 1.011 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 164 Average Difference: 0.084 +/- 0.578 ppm