For BMRB entry 19522: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.259 -5.088 RESID 5 (S): C 174.320 174.320 174.831 -0.511 RESID 5 (S): CA 57.898 57.898 58.875 -0.977 RESID 5 (S): CB 62.533 62.533 63.640 -1.107 RESID 5 (S): H 8.224 8.224 8.801 -0.577 RESID 6 (Q): N 122.369 122.369 119.181 3.188 RESID 6 (Q): C 176.418 176.418 176.465 -0.047 RESID 6 (Q): CA 55.900 55.900 56.394 -0.494 RESID 6 (Q): CB 28.810 28.810 27.679 1.131 RESID 6 (Q): H 8.337 8.337 8.610 -0.273 RESID 7 (S): N 116.584 116.584 115.407 1.177 RESID 7 (S): C 175.859 175.859 175.964 -0.105 RESID 7 (S): CA 56.260 56.260 61.559 -5.299 RESID 7 (S): CB 61.916 61.916 62.904 -0.988 RESID 7 (S): H 8.221 8.221 8.573 -0.352 RESID 8 (N): N 119.373 119.373 121.524 -2.151 RESID 8 (N): C 177.259 177.259 177.401 -0.142 RESID 8 (N): CA 53.207 53.207 56.084 -2.877 RESID 8 (N): CB 36.664 36.664 38.264 -1.600 RESID 8 (N): H 8.375 8.375 7.950 0.425 RESID 9 (R): N 119.039 119.039 121.280 -2.241 RESID 9 (R): C 176.977 176.977 178.592 -1.615 RESID 9 (R): CA 58.006 58.006 59.270 -1.264 RESID 9 (R): CB 31.310 31.310 30.210 1.100 RESID 9 (R): H 7.815 7.815 8.804 -0.989 RESID 10 (E): N 117.158 117.158 119.891 -2.733 RESID 10 (E): C 179.475 179.475 179.144 0.331 RESID 10 (E): CA 55.497 55.497 59.232 -3.735 RESID 10 (E): CB 28.993 28.993 29.196 -0.203 RESID 10 (E): H 7.949 7.949 8.258 -0.309 RESID 11 (L): N 119.880 119.880 120.660 -0.780 RESID 11 (L): C 178.096 178.096 179.085 -0.989 RESID 11 (L): CA 57.201 57.201 58.035 -0.834 RESID 11 (L): CB 39.918 39.918 41.342 -1.423 RESID 11 (L): H 7.807 7.807 7.899 -0.092 RESID 12 (V): N 117.702 117.702 119.235 -1.533 RESID 12 (V): C 176.377 176.377 178.559 -2.182 RESID 12 (V): CA 67.088 67.088 67.149 -0.061 RESID 12 (V): CB 30.968 30.968 31.157 -0.188 RESID 12 (V): H 7.690 7.690 8.043 -0.353 RESID 13 (V): N 116.258 116.258 115.654 0.604 RESID 13 (V): C 178.416 178.416 177.385 1.031 RESID 13 (V): CA 65.912 65.912 65.745 0.168 RESID 13 (V): CB 28.593 28.593 30.762 -2.169 RESID 13 (V): H 8.225 8.225 7.755 0.470 RESID 14 (D): N 120.362 120.362 122.421 -2.059 RESID 14 (D): C 177.040 177.040 177.884 -0.844 RESID 14 (D): CA 57.978 57.978 57.784 0.194 RESID 14 (D): CB 42.258 42.258 41.199 1.059 RESID 14 (D): H 7.967 7.967 8.238 -0.271 RESID 15 (F): N 119.747 119.747 120.479 -0.732 RESID 15 (F): C 177.876 177.876 177.213 0.663 RESID 15 (F): CA 62.475 62.475 61.356 1.119 RESID 15 (F): CB 38.582 38.582 39.271 -0.689 RESID 15 (F): H 8.308 8.308 8.427 -0.119 RESID 16 (L): N 116.203 116.203 120.218 -4.015 RESID 16 (L): C 175.618 175.618 178.441 -2.823 RESID 16 (L): CA 57.578 57.578 58.349 -0.771 RESID 16 (L): CB 40.340 40.340 41.758 -1.418 RESID 16 (L): H 8.718 8.718 8.002 0.716 RESID 17 (S): N 113.607 113.607 115.040 -1.433 RESID 17 (S): C 176.980 176.980 176.341 0.639 RESID 17 (S): CA 62.150 62.150 62.195 -0.045 RESID 17 (S): CB 60.854 60.854 62.825 -1.971 RESID 17 (S): H 8.338 8.338 8.349 -0.011 RESID 18 (Y): N 124.591 124.591 122.908 1.683 RESID 18 (Y): C 177.996 177.996 177.802 0.194 RESID 18 (Y): CA 59.279 59.279 60.955 -1.676 RESID 18 (Y): CB 36.345 36.345 38.285 -1.940 RESID 18 (Y): H 8.228 8.228 8.113 0.115 RESID 19 (K): N 119.761 119.761 119.578 0.183 RESID 19 (K): C 179.841 179.841 178.755 1.086 RESID 19 (K): CA 56.083 56.083 57.904 -1.821 RESID 19 (K): CB 28.650 28.650 31.741 -3.091 RESID 19 (K): H 8.230 8.230 7.629 0.601 RESID 20 (L): N 118.077 118.077 118.332 -0.255 RESID 20 (L): C 179.654 179.654 176.709 2.945 RESID 20 (L): CA 57.978 57.978 56.228 1.750 RESID 20 (L): CB 39.438 39.438 41.801 -2.363 RESID 20 (L): H 8.534 8.534 7.823 0.711 RESID 21 (S): N 117.073 117.073 112.195 4.878 RESID 21 (S): C 178.204 178.204 174.235 3.969 RESID 21 (S): CA 60.375 60.375 58.268 2.107 RESID 21 (S): CB 61.836 61.836 62.543 -0.707 RESID 21 (S): H 8.239 8.239 7.099 1.140 RESID 22 (Q): N 122.767 122.767 121.163 1.604 RESID 22 (Q): C 176.997 176.997 175.484 1.513 RESID 22 (Q): CA 57.578 57.578 57.300 0.278 RESID 22 (Q): CB 27.132 27.132 29.424 -2.292 RESID 22 (Q): H 7.632 7.632 7.220 0.412 RESID 23 (K): N 116.016 116.016 117.505 -1.489 RESID 23 (K): C 175.419 175.419 174.963 0.456 RESID 23 (K): CA 52.943 52.943 56.246 -3.303 RESID 23 (K): CB 31.048 31.048 34.033 -2.985 RESID 23 (K): H 7.167 7.167 8.181 -1.014 RESID 24 (G): N 105.329 105.329 110.339 -5.010 RESID 24 (G): C 173.680 173.680 172.163 1.517 RESID 24 (G): CA 44.313 44.313 44.940 -0.627 RESID 24 (G): H 7.504 7.504 8.333 -0.829 RESID 25 (Y): N 119.528 119.528 114.688 4.840 RESID 25 (Y): C 174.779 174.779 173.969 0.810 RESID 25 (Y): CA 57.761 57.761 55.229 2.532 RESID 25 (Y): CB 39.301 39.301 39.353 -0.052 RESID 25 (Y): H 7.817 7.817 7.360 0.457 RESID 26 (S): N 115.815 115.815 121.259 -5.444 RESID 26 (S): C 173.860 173.860 175.886 -2.026 RESID 26 (S): CA 56.083 56.083 57.781 -1.698 RESID 26 (S): CB 63.275 63.275 63.667 -0.392 RESID 26 (S): H 8.475 8.475 8.329 0.146 RESID 27 (W): N 126.476 126.476 121.519 4.957 RESID 27 (W): C 174.141 174.141 177.109 -2.968 RESID 27 (W): CA 58.400 58.400 58.859 -0.459 RESID 27 (W): CB 29.210 29.210 28.912 0.298 RESID 27 (W): H 8.720 8.720 7.791 0.929 RESID 28 (S): N 114.011 114.011 113.050 0.961 RESID 28 (S): C 172.859 172.859 175.078 -2.219 RESID 28 (S): CA 66.186 66.186 59.404 6.782 RESID 28 (S): CB 61.996 61.996 62.249 -0.253 RESID 28 (S): H 8.034 8.034 7.723 0.311 RESID 29 (Q): N 120.138 120.138 120.026 0.112 RESID 29 (Q): C 177.250 177.250 176.332 0.918 RESID 29 (Q): CA 55.170 55.170 57.646 -2.476 RESID 29 (Q): CB 28.339 28.339 29.321 -0.982 RESID 29 (Q): H 7.323 7.323 7.542 -0.219 RESID 30 (F): N 113.775 113.775 117.415 -3.640 RESID 30 (F): C 176.814 176.814 176.110 0.704 RESID 30 (F): CA 56.163 56.163 58.524 -2.361 RESID 30 (F): CB 37.840 37.840 40.060 -2.220 RESID 30 (F): H 6.778 6.778 7.537 -0.759 RESID 87 (A): N 124.732 124.732 122.670 2.062 RESID 87 (A): C 175.941 175.941 176.454 -0.513 RESID 87 (A): CA 49.850 49.850 52.075 -2.225 RESID 87 (A): CB 17.566 17.566 19.733 -2.167 RESID 87 (A): H 8.079 8.079 8.865 -0.786 RESID 88 (A): N 121.664 121.664 121.021 0.643 RESID 88 (A): C 177.523 177.523 177.712 -0.189 RESID 88 (A): CA 56.151 56.151 52.361 3.790 RESID 88 (A): CB 17.463 17.463 17.122 0.341 RESID 88 (A): H 7.951 7.951 7.826 0.125 RESID 89 (V): N 119.415 119.415 118.741 0.674 RESID 89 (V): C 176.857 176.857 176.663 0.194 RESID 89 (V): CA 61.836 61.836 66.039 -4.203 RESID 89 (V): CB 31.071 31.071 31.369 -0.298 RESID 89 (V): H 8.161 8.161 8.350 -0.189 RESID 90 (K): N 121.221 121.221 118.979 2.242 RESID 90 (K): C 175.559 175.559 178.306 -2.747 RESID 90 (K): CA 56.083 56.083 60.105 -4.021 RESID 90 (K): CB 28.913 28.913 31.916 -3.002 RESID 90 (K): H 8.529 8.529 8.120 0.409 RESID 91 (Q): N 115.879 115.879 118.222 -2.343 RESID 91 (Q): C 176.950 176.950 177.914 -0.964 RESID 91 (Q): CA 57.921 57.921 58.596 -0.675 RESID 91 (Q): CB 27.235 27.235 28.135 -0.900 RESID 91 (Q): H 7.973 7.973 8.284 -0.311 RESID 92 (A): N 119.538 119.538 123.302 -3.764 RESID 92 (A): C 179.537 179.537 179.866 -0.329 RESID 92 (A): CA 54.245 54.245 55.385 -1.140 RESID 92 (A): CB 16.767 16.767 18.370 -1.603 RESID 92 (A): H 7.661 7.661 8.249 -0.588 RESID 93 (L): N 120.236 120.236 118.377 1.859 RESID 93 (L): C 179.075 179.075 179.287 -0.212 RESID 93 (L): CA 57.787 57.787 57.141 0.646 RESID 93 (L): CB 40.557 40.557 40.398 0.159 RESID 93 (L): H 8.544 8.544 8.235 0.309 RESID 94 (R): N 118.361 118.361 120.506 -2.145 RESID 94 (R): C 178.396 178.396 178.663 -0.267 RESID 94 (R): CA 59.736 59.736 59.747 -0.011 RESID 94 (R): CB 28.091 28.091 29.835 -1.744 RESID 94 (R): H 8.057 8.057 8.198 -0.141 RESID 95 (E): N 115.851 115.851 119.238 -3.387 RESID 95 (E): C 179.794 179.794 178.977 0.817 RESID 95 (E): CA 58.217 58.217 59.698 -1.481 RESID 95 (E): CB 28.091 28.091 29.438 -1.347 RESID 95 (E): H 7.737 7.737 8.358 -0.621 RESID 96 (A): N 122.958 122.958 121.076 1.882 RESID 96 (A): C 181.313 181.313 180.108 1.205 RESID 96 (A): CA 54.302 54.302 55.125 -0.823 RESID 96 (A): CB 17.703 17.703 18.299 -0.596 RESID 96 (A): H 8.824 8.824 7.838 0.986 RESID 97 (G): N 108.363 108.363 106.634 1.729 RESID 97 (G): C 178.177 178.177 176.168 2.009 RESID 97 (G): CA 45.991 45.991 47.140 -1.149 RESID 97 (G): H 9.088 9.088 8.187 0.901 RESID 98 (D): N 122.197 122.197 122.389 -0.192 RESID 98 (D): C 178.715 178.715 178.487 0.228 RESID 98 (D): CA 57.019 57.019 58.052 -1.033 RESID 98 (D): CB 38.479 38.479 41.212 -2.733 RESID 98 (D): H 8.102 8.102 8.332 -0.230 RESID 99 (E): N 120.103 120.103 119.223 0.880 RESID 99 (E): C 179.513 179.513 179.207 0.306 RESID 99 (E): CA 53.752 53.752 59.041 -5.289 RESID 99 (E): CB 28.491 28.491 29.583 -1.092 RESID 99 (E): H 8.115 8.115 8.091 0.024 RESID 100 (F): N 120.218 120.218 119.195 1.023 RESID 100 (F): C 178.618 178.618 177.705 0.913 RESID 100 (F): CA 57.460 57.460 61.274 -3.814 RESID 100 (F): CB 40.336 40.336 39.601 0.735 RESID 100 (F): H 8.535 8.535 8.059 0.476 RESID 101 (E): N 117.531 117.531 121.137 -3.606 RESID 101 (E): C 177.339 177.339 179.061 -1.722 RESID 101 (E): CA 57.601 57.601 60.092 -2.491 RESID 101 (E): CB 28.593 28.593 29.791 -1.198 RESID 101 (E): H 8.032 8.032 8.394 -0.362 RESID 102 (L): N 116.641 116.641 116.189 0.452 RESID 102 (L): CA 56.588 56.588 57.904 -1.316 RESID 102 (L): CB 40.773 40.773 41.641 -0.868 RESID 102 (L): H 7.369 7.369 7.783 -0.414 RESID 103 (R): N 115.854 115.854 118.466 -2.612 RESID 103 (R): C 177.605 177.605 177.754 -0.149 RESID 103 (R): CA 58.987 58.987 58.461 0.527 RESID 103 (R): CB 31.150 31.150 31.060 0.090 RESID 103 (R): H 7.472 7.472 7.781 -0.309 RESID 104 (Y): N 119.078 119.078 119.014 0.064 RESID 104 (Y): C 174.962 174.962 177.351 -2.389 RESID 104 (Y): CA 60.841 60.841 60.969 -0.128 RESID 104 (Y): CB 36.628 36.628 38.716 -2.088 RESID 104 (Y): H 7.904 7.904 7.718 0.186 RESID 105 (R): N 119.378 119.378 118.807 0.571 RESID 105 (R): C 178.395 178.395 176.992 1.403 RESID 105 (R): CA 57.921 57.921 56.961 0.960 RESID 105 (R): CB 27.794 27.794 29.200 -1.406 RESID 105 (R): H 7.195 7.195 8.485 -1.290 RESID 106 (R): N 118.875 118.875 119.593 -0.718 RESID 106 (R): C 177.257 177.257 176.000 1.257 RESID 106 (R): CA 56.915 56.915 55.311 1.604 RESID 106 (R): CB 27.554 27.554 30.510 -2.956 RESID 106 (R): H 8.452 8.452 7.833 0.619 RESID 107 (A): N 121.864 121.864 122.402 -0.538 RESID 107 (A): C 175.701 175.701 177.808 -2.107 RESID 107 (A): CA 54.644 54.644 54.237 0.407 RESID 107 (A): CB 17.063 17.063 16.742 0.321 RESID 107 (A): H 7.839 7.839 7.720 0.119 RESID 108 (F): N 121.984 121.984 121.358 0.626 RESID 108 (F): C 174.982 174.982 174.981 0.001 RESID 108 (F): CA 57.042 57.042 57.733 -0.691 RESID 108 (F): CB 39.838 39.838 37.074 2.764 RESID 108 (F): H 8.392 8.392 8.029 0.363 RESID 109 (S): N 114.585 114.585 117.492 -2.907 RESID 109 (S): C 175.421 175.421 174.706 0.715 RESID 109 (S): CA 55.044 55.044 57.228 -2.184 RESID 109 (S): CB 63.241 63.241 65.306 -2.065 RESID 109 (S): H 7.810 7.810 8.015 -0.205 RESID 110 (D): N 119.725 119.725 122.906 -3.181 RESID 110 (D): C 178.196 178.196 178.168 0.028 RESID 110 (D): CA 55.980 55.980 57.096 -1.116 RESID 110 (D): CB 37.840 37.840 40.522 -2.682 RESID 110 (D): H 8.380 8.380 8.543 -0.163 RESID 111 (L): N 120.827 120.827 119.814 1.013 RESID 111 (L): C 178.804 178.804 178.777 0.027 RESID 111 (L): CA 57.099 57.099 58.240 -1.141 RESID 111 (L): CB 40.797 40.797 41.802 -1.005 RESID 111 (L): H 7.783 7.783 8.379 -0.596 RESID 112 (T): N 109.101 109.101 112.538 -3.437 RESID 112 (T): C 177.157 177.157 176.504 0.653 RESID 112 (T): CA 64.690 64.690 65.766 -1.075 RESID 112 (T): CB 67.407 67.407 68.343 -0.936 RESID 112 (T): H 8.331 8.331 7.971 0.360 RESID 113 (S): N 115.811 115.811 116.026 -0.215 RESID 113 (S): C 175.319 175.319 175.540 -0.221 RESID 113 (S): CA 59.736 59.736 60.528 -0.791 RESID 113 (S): CB 62.213 62.213 62.906 -0.693 RESID 113 (S): H 7.645 7.645 7.782 -0.137 RESID 114 (Q): N 118.421 118.421 122.043 -3.622 RESID 114 (Q): C 175.978 175.978 177.550 -1.572 RESID 114 (Q): CA 56.459 56.459 57.906 -1.447 RESID 114 (Q): CB 28.011 28.011 28.740 -0.729 RESID 114 (Q): H 7.614 7.614 7.901 -0.287 RESID 115 (L): N 118.236 118.236 118.612 -0.376 RESID 115 (L): C 176.198 176.198 177.316 -1.118 RESID 115 (L): CA 54.804 54.804 56.004 -1.200 RESID 115 (L): CB 42.555 42.555 42.699 -0.144 RESID 115 (L): H 7.383 7.383 8.198 -0.815 RESID 116 (H): N 119.694 119.694 117.182 2.512 RESID 116 (H): C 174.122 174.122 174.165 -0.043 RESID 116 (H): CA 56.379 56.379 56.565 -0.186 RESID 116 (H): CB 28.251 28.251 28.998 -0.747 RESID 116 (H): H 8.158 8.158 7.734 0.424 RESID 117 (I): N 122.347 122.347 115.226 7.121 RESID 117 (I): C 176.377 176.377 175.570 0.807 RESID 117 (I): CA 60.717 60.717 61.706 -0.989 RESID 117 (I): CB 37.224 37.224 36.178 1.046 RESID 117 (I): H 8.658 8.658 8.113 0.545 RESID 118 (T): N 115.798 115.798 119.032 -3.234 RESID 118 (T): CA 57.921 57.921 60.179 -2.258 RESID 118 (T): CB 63.434 63.434 68.788 -5.354 RESID 118 (T): H 8.227 8.227 8.160 0.067 RESID 120 (G): N 109.574 109.574 107.926 1.648 RESID 120 (G): C 180.495 180.495 173.538 6.957 RESID 120 (G): CA 44.393 44.393 45.632 -1.239 RESID 120 (G): H 8.429 8.429 8.076 0.353 RESID 121 (T): N 113.419 113.419 116.038 -2.619 RESID 121 (T): C 178.096 178.096 173.694 4.402 RESID 121 (T): CA 62.041 62.041 61.986 0.055 RESID 121 (T): CB 63.994 63.994 66.703 -2.709 RESID 121 (T): H 7.774 7.774 8.137 -0.363 RESID 122 (A): N 121.876 121.876 125.763 -3.887 RESID 122 (A): C 177.397 177.397 176.916 0.481 RESID 122 (A): CA 52.624 52.624 53.689 -1.065 RESID 122 (A): CB 18.525 18.525 20.783 -2.258 RESID 122 (A): H 7.944 7.944 8.312 -0.368 RESID 123 (Y): N 120.931 120.931 116.121 4.810 RESID 123 (Y): C 176.060 176.060 177.240 -1.180 RESID 123 (Y): CA 60.055 60.055 58.648 1.407 RESID 123 (Y): CB 36.482 36.482 38.568 -2.086 RESID 123 (Y): H 8.748 8.748 7.552 1.196 RESID 124 (Q): N 115.002 115.002 121.052 -6.050 RESID 124 (Q): C 178.098 178.098 178.371 -0.273 RESID 124 (Q): CA 58.640 58.640 58.961 -0.320 RESID 124 (Q): CB 26.516 26.516 28.420 -1.904 RESID 124 (Q): H 8.454 8.454 7.247 1.207 RESID 125 (S): N 114.135 114.135 115.373 -1.238 RESID 125 (S): C 179.557 179.557 176.098 3.459 RESID 125 (S): CA 61.357 61.357 61.413 -0.056 RESID 125 (S): CB 61.357 61.357 62.734 -1.377 RESID 125 (S): H 7.283 7.283 7.605 -0.322 RESID 126 (F): N 113.327 113.327 123.701 -10.374 RESID 126 (F): C 174.879 174.879 176.752 -1.873 RESID 126 (F): CA 61.117 61.117 60.914 0.203 RESID 126 (F): CB 37.703 37.703 39.087 -1.383 RESID 126 (F): H 6.606 6.606 8.019 -1.413 RESID 127 (E): N 119.398 119.398 118.362 1.036 RESID 127 (E): C 176.857 176.857 179.034 -2.177 RESID 127 (E): CA 58.058 58.058 59.724 -1.667 RESID 127 (E): CB 28.890 28.890 28.897 -0.007 RESID 127 (E): H 8.546 8.546 7.907 0.639 RESID 128 (Q): N 114.754 114.754 119.758 -5.004 RESID 128 (Q): C 178.356 178.356 178.600 -0.244 RESID 128 (Q): CA 58.080 58.080 58.660 -0.580 RESID 128 (Q): CB 26.995 26.995 28.365 -1.370 RESID 128 (Q): H 7.525 7.525 7.933 -0.408 RESID 129 (V): N 118.194 118.194 119.743 -1.549 RESID 129 (V): C 177.756 177.756 178.248 -0.492 RESID 129 (V): CA 65.090 65.090 66.430 -1.340 RESID 129 (V): CB 30.249 30.249 31.231 -0.982 RESID 129 (V): H 7.036 7.036 7.788 -0.752 RESID 130 (V): N 119.459 119.459 119.455 0.004 RESID 130 (V): C 177.714 177.714 177.761 -0.047 RESID 130 (V): CA 65.409 65.409 66.694 -1.285 RESID 130 (V): CB 29.472 29.472 30.733 -1.261 RESID 130 (V): H 7.831 7.831 8.336 -0.505 RESID 131 (N): N 117.212 117.212 117.343 -0.131 RESID 131 (N): C 178.775 178.775 177.259 1.516 RESID 131 (N): CA 54.644 54.644 56.289 -1.645 RESID 131 (N): CB 36.265 36.265 38.666 -2.401 RESID 131 (N): H 8.374 8.374 8.465 -0.091 RESID 132 (E): N 118.393 118.393 119.724 -1.331 RESID 132 (E): C 179.097 179.097 178.073 1.024 RESID 132 (E): CA 57.978 57.978 58.872 -0.894 RESID 132 (E): CB 27.372 27.372 29.285 -1.913 RESID 132 (E): H 7.226 7.226 7.597 -0.371 RESID 133 (L): N 120.835 120.835 118.735 2.100 RESID 133 (L): C 178.016 178.016 178.047 -0.031 RESID 133 (L): CA 56.802 56.802 57.439 -0.637 RESID 133 (L): CB 39.781 39.781 41.639 -1.858 RESID 133 (L): H 7.467 7.467 7.465 0.002 RESID 134 (F): N 112.847 112.847 117.704 -4.857 RESID 134 (F): C 176.258 176.258 177.429 -1.171 RESID 134 (F): CA 56.539 56.539 60.419 -3.880 RESID 134 (F): CB 37.863 37.863 38.352 -0.489 RESID 134 (F): H 6.926 6.926 7.437 -0.511 RESID 135 (R): N 123.664 123.664 118.000 5.664 RESID 135 (R): C 176.957 176.957 176.830 0.127 RESID 135 (R): CA 58.937 58.937 58.300 0.637 RESID 135 (R): CB 28.011 28.011 30.387 -2.377 RESID 135 (R): H 7.144 7.144 7.831 -0.687 RESID 136 (D): N 116.448 116.448 115.716 0.732 RESID 136 (D): C 175.339 175.339 176.807 -1.468 RESID 136 (D): CA 53.343 53.343 54.188 -0.845 RESID 136 (D): CB 39.598 39.598 44.571 -4.973 RESID 136 (D): H 8.607 8.607 7.519 1.088 RESID 137 (G): N 108.506 108.506 108.789 -0.283 RESID 137 (G): C 172.324 172.324 173.940 -1.616 RESID 137 (G): CA 42.795 42.795 44.563 -1.768 RESID 137 (G): H 7.468 7.468 8.266 -0.798 RESID 138 (V): N 120.519 120.519 123.042 -2.523 RESID 138 (V): C 174.160 174.160 174.952 -0.792 RESID 138 (V): CA 61.893 61.893 61.740 0.153 RESID 138 (V): CB 30.808 30.808 29.438 1.370 RESID 138 (V): H 8.181 8.181 8.441 -0.260 RESID 139 (N): N 115.573 115.573 121.740 -6.167 RESID 139 (N): C 174.959 174.959 175.574 -0.615 RESID 139 (N): CA 51.025 51.025 51.338 -0.313 RESID 139 (N): CB 38.639 38.639 40.543 -1.904 RESID 139 (N): H 6.261 6.261 7.887 -1.626 RESID 140 (W): N 118.231 118.231 126.651 -8.420 RESID 140 (W): C 177.976 177.976 177.610 0.366 RESID 140 (W): CA 60.135 60.135 59.188 0.947 RESID 140 (W): CB 29.609 29.609 30.230 -0.621 RESID 140 (W): H 8.413 8.413 9.367 -0.954 RESID 141 (G): N 106.238 106.238 106.396 -0.158 RESID 141 (G): C 177.297 177.297 175.508 1.789 RESID 141 (G): CA 46.471 46.471 46.129 0.342 RESID 141 (G): H 8.494 8.494 9.163 -0.669 RESID 142 (R): N 121.156 121.156 121.899 -0.743 RESID 142 (R): C 177.457 177.457 177.955 -0.498 RESID 142 (R): CA 57.498 57.498 57.410 0.088 RESID 142 (R): CB 29.609 29.609 30.036 -0.427 RESID 142 (R): H 8.104 8.104 7.435 0.669 RESID 143 (I): N 120.888 120.888 120.044 0.844 RESID 143 (I): C 177.756 177.756 177.096 0.660 RESID 143 (I): CA 65.889 65.889 64.248 1.641 RESID 143 (I): CB 35.603 35.603 37.837 -2.234 RESID 143 (I): H 7.696 7.696 8.105 -0.409 RESID 144 (V): N 120.958 120.958 118.870 2.088 RESID 144 (V): C 177.557 177.557 177.591 -0.034 RESID 144 (V): CA 67.088 67.088 66.466 0.622 RESID 144 (V): CB 30.089 30.089 29.995 0.094 RESID 144 (V): H 8.229 8.229 7.622 0.607 RESID 145 (A): N 121.229 121.229 122.668 -1.439 RESID 145 (A): C 177.999 177.999 178.992 -0.993 RESID 145 (A): CA 54.062 54.062 54.947 -0.885 RESID 145 (A): CB 16.983 16.983 18.190 -1.207 RESID 145 (A): H 7.579 7.579 7.547 0.032 RESID 146 (F): N 119.338 119.338 120.024 -0.686 RESID 146 (F): C 179.432 179.432 177.112 2.320 RESID 146 (F): CA 61.169 61.169 61.825 -0.656 RESID 146 (F): CB 37.863 37.863 39.039 -1.176 RESID 146 (F): H 7.985 7.985 8.188 -0.203 RESID 147 (F): N 119.900 119.900 117.435 2.465 RESID 147 (F): C 177.399 177.399 177.680 -0.281 RESID 147 (F): CA 59.119 59.119 62.250 -3.131 RESID 147 (F): CB 39.438 39.438 38.474 0.964 RESID 147 (F): H 7.824 7.824 8.390 -0.566 RESID 148 (S): N 114.725 114.725 116.628 -1.903 RESID 148 (S): C 177.357 177.357 176.197 1.160 RESID 148 (S): CA 63.115 63.115 62.160 0.955 RESID 148 (S): CB 61.893 61.893 62.268 -0.375 RESID 148 (S): H 8.423 8.423 7.951 0.472 RESID 149 (F): N 124.361 124.361 121.321 3.040 RESID 149 (F): C 176.338 176.338 178.055 -1.717 RESID 149 (F): CA 59.336 59.336 61.350 -2.014 RESID 149 (F): CB 37.281 37.281 38.336 -1.055 RESID 149 (F): H 9.097 9.097 8.311 0.786 RESID 150 (G): N 105.935 105.935 106.068 -0.133 RESID 150 (G): C 176.398 176.398 176.209 0.189 RESID 150 (G): CA 47.030 47.030 46.817 0.213 RESID 150 (G): H 7.937 7.937 7.891 0.046 RESID 151 (G): N 107.449 107.449 110.052 -2.603 RESID 151 (G): C 174.300 174.300 175.926 -1.626 RESID 151 (G): CA 46.950 46.950 46.717 0.233 RESID 151 (G): H 8.803 8.803 8.381 0.422 RESID 152 (A): N 124.384 124.384 125.070 -0.686 RESID 152 (A): C 177.636 177.636 179.270 -1.634 RESID 152 (A): CA 54.142 54.142 54.664 -0.523 RESID 152 (A): CB 17.063 17.063 18.406 -1.343 RESID 152 (A): H 8.232 8.232 8.105 0.127 RESID 153 (L): N 118.871 118.871 120.178 -1.307 RESID 153 (L): C 179.937 179.937 178.683 1.254 RESID 153 (L): CA 56.588 56.588 57.745 -1.157 RESID 153 (L): CB 40.660 40.660 41.702 -1.042 RESID 153 (L): H 8.159 8.159 8.116 0.043 RESID 154 (C): N 118.554 118.554 118.645 -0.091 RESID 154 (C): C 177.332 177.332 176.899 0.433 RESID 154 (C): CA 60.296 60.296 62.767 -2.471 RESID 154 (C): CB 25.237 25.237 25.992 -0.755 RESID 154 (C): H 8.049 8.049 8.499 -0.450 RESID 155 (V): N 118.474 118.474 122.034 -3.560 RESID 155 (V): C 175.723 175.723 178.467 -2.744 RESID 155 (V): CA 66.129 66.129 66.977 -0.848 RESID 155 (V): CB 30.728 30.728 30.785 -0.057 RESID 155 (V): H 8.016 8.016 7.449 0.567 RESID 156 (E): N 119.114 119.114 118.587 0.527 RESID 156 (E): C 178.036 178.036 179.043 -1.007 RESID 156 (E): CA 61.278 61.278 58.232 3.046 RESID 156 (E): CB 27.452 27.452 28.951 -1.499 RESID 156 (E): H 8.025 8.025 7.939 0.086 RESID 157 (S): N 113.391 113.391 116.363 -2.972 RESID 157 (S): C 175.299 175.299 176.260 -0.961 RESID 157 (S): CA 62.373 62.373 62.315 0.059 RESID 157 (S): CB 60.854 60.854 63.287 -2.433 RESID 157 (S): H 7.629 7.629 7.959 -0.330 RESID 158 (V): N 120.493 120.493 121.163 -0.670 RESID 158 (V): C 173.977 173.977 177.469 -3.492 RESID 158 (V): CA 65.729 65.729 64.471 1.258 RESID 158 (V): CB 29.609 29.609 30.921 -1.312 RESID 158 (V): H 7.374 7.374 7.550 -0.176 RESID 159 (D): N 123.215 123.215 121.791 1.424 RESID 159 (D): C 177.696 177.696 177.592 0.104 RESID 159 (D): CA 56.619 56.619 56.640 -0.021 RESID 159 (D): CB 39.918 39.918 40.984 -1.067 RESID 159 (D): H 8.309 8.309 8.379 -0.070 RESID 160 (K): N 115.648 115.648 118.048 -2.400 RESID 160 (K): C 174.839 174.839 175.542 -0.703 RESID 160 (K): CA 55.101 55.101 55.786 -0.685 RESID 160 (K): CB 30.488 30.488 33.025 -2.537 RESID 160 (K): H 7.541 7.541 7.484 0.057 RESID 161 (E): N 113.911 113.911 117.362 -3.451 RESID 161 (E): C 175.781 175.781 176.782 -1.001 RESID 161 (E): CA 56.779 56.779 58.303 -1.524 RESID 161 (E): CB 25.054 25.054 27.932 -2.878 RESID 161 (E): H 7.842 7.842 8.094 -0.252 RESID 162 (M): N 118.882 118.882 116.316 2.566 RESID 162 (M): C 176.597 176.597 177.404 -0.807 RESID 162 (M): CA 52.646 52.646 57.821 -5.175 RESID 162 (M): CB 30.488 30.488 33.607 -3.119 RESID 162 (M): H 8.420 8.420 8.387 0.033 RESID 163 (Q): N 119.366 119.366 117.287 2.079 RESID 163 (Q): C 177.397 177.397 176.858 0.539 RESID 163 (Q): CA 59.176 59.176 58.420 0.756 RESID 163 (Q): CB 26.093 26.093 27.048 -0.955 RESID 163 (Q): H 8.615 8.615 8.084 0.531 RESID 164 (V): N 116.957 116.957 120.431 -3.474 RESID 164 (V): C 175.459 175.459 177.550 -2.091 RESID 164 (V): CA 62.852 62.852 65.737 -2.885 RESID 164 (V): CB 30.089 30.089 31.324 -1.235 RESID 164 (V): H 7.938 7.938 8.014 -0.076 RESID 165 (L): N 117.124 117.124 119.227 -2.103 RESID 165 (L): C 177.714 177.714 178.217 -0.503 RESID 165 (L): CA 55.683 55.683 58.096 -2.413 RESID 165 (L): CB 39.678 39.678 41.932 -2.254 RESID 165 (L): H 7.741 7.741 7.710 0.031 RESID 166 (V): N 119.434 119.434 118.302 1.132 RESID 166 (V): C 176.817 176.817 178.054 -1.237 RESID 166 (V): CA 66.848 66.848 65.521 1.327 RESID 166 (V): CB 29.370 29.370 31.083 -1.713 RESID 166 (V): H 7.342 7.342 7.869 -0.527 RESID 167 (S): N 110.775 110.775 116.006 -5.231 RESID 167 (S): C 176.737 176.737 176.913 -0.176 RESID 167 (S): CA 60.215 60.215 62.216 -2.001 RESID 167 (S): CB 61.654 61.654 62.491 -0.837 RESID 167 (S): H 8.099 8.099 8.589 -0.490 RESID 168 (R): N 122.916 122.916 120.730 2.186 RESID 168 (R): C 175.439 175.439 178.067 -2.628 RESID 168 (R): CA 60.615 60.615 57.656 2.959 RESID 168 (R): CB 28.011 28.011 30.047 -2.035 RESID 168 (R): H 6.596 6.596 7.660 -1.064 RESID 169 (I): N 118.335 118.335 120.624 -2.289 RESID 169 (I): C 177.779 177.779 177.730 0.049 RESID 169 (I): CA 64.131 64.131 65.410 -1.279 RESID 169 (I): CB 36.961 36.961 37.683 -0.722 RESID 169 (I): H 7.928 7.928 7.707 0.221 RESID 170 (A): N 119.271 119.271 120.880 -1.609 RESID 170 (A): C 179.195 179.195 179.140 0.055 RESID 170 (A): CA 53.902 53.902 55.335 -1.433 RESID 170 (A): CB 16.824 16.824 17.799 -0.975 RESID 170 (A): H 7.672 7.672 8.316 -0.644 RESID 171 (A): N 120.393 120.393 121.750 -1.357 RESID 171 (A): C 180.833 180.833 179.471 1.362 RESID 171 (A): CA 54.142 54.142 54.580 -0.438 RESID 171 (A): CB 16.504 16.504 17.706 -1.202 RESID 171 (A): H 7.258 7.258 7.215 0.043 RESID 172 (W): N 121.501 121.501 118.556 2.945 RESID 172 (W): C 179.350 179.350 178.494 0.856 RESID 172 (W): CA 57.019 57.019 59.044 -2.025 RESID 172 (W): CB 27.292 27.292 28.561 -1.269 RESID 172 (W): H 8.936 8.936 7.536 1.400 RESID 173 (M): N 117.211 117.211 119.940 -2.729 RESID 173 (M): C 176.158 176.158 178.327 -2.169 RESID 173 (M): CA 60.238 60.238 59.323 0.915 RESID 173 (M): CB 28.833 28.833 32.905 -4.072 RESID 173 (M): H 8.885 8.885 8.650 0.235 RESID 174 (A): N 120.901 120.901 120.412 0.489 RESID 174 (A): C 178.875 178.875 179.516 -0.641 RESID 174 (A): CA 54.861 54.861 55.462 -0.601 RESID 174 (A): CB 16.687 16.687 18.031 -1.344 RESID 174 (A): H 8.206 8.206 8.403 -0.197 RESID 175 (T): N 116.591 116.591 117.550 -0.959 RESID 175 (T): C 174.782 174.782 176.573 -1.791 RESID 175 (T): CA 66.209 66.209 67.076 -0.867 RESID 175 (T): CB 68.046 68.046 68.658 -0.612 RESID 175 (T): H 8.530 8.530 7.697 0.833 RESID 176 (Y): N 123.375 123.375 123.006 0.369 RESID 176 (Y): C 179.255 179.255 177.397 1.858 RESID 176 (Y): CA 62.373 62.373 60.756 1.617 RESID 176 (Y): CB 37.863 37.863 38.636 -0.773 RESID 176 (Y): H 8.822 8.822 8.438 0.384 RESID 177 (L): N 119.511 119.511 121.909 -2.398 RESID 177 (L): C 177.979 177.979 178.163 -0.184 RESID 177 (L): CA 58.457 58.457 58.433 0.024 RESID 177 (L): CB 41.276 41.276 41.706 -0.430 RESID 177 (L): H 8.759 8.759 8.657 0.102 RESID 178 (N): N 117.233 117.233 116.275 0.958 RESID 178 (N): C 176.021 176.021 176.943 -0.922 RESID 178 (N): CA 55.843 55.843 56.049 -0.206 RESID 178 (N): CB 38.103 38.103 38.493 -0.390 RESID 178 (N): H 8.333 8.333 7.855 0.478 RESID 179 (D): N 115.264 115.264 119.009 -3.745 RESID 179 (D): C 177.557 177.557 176.977 0.580 RESID 179 (D): CA 55.900 55.900 56.579 -0.679 RESID 179 (D): CB 39.279 39.279 41.466 -2.187 RESID 179 (D): H 8.451 8.451 8.015 0.436 RESID 180 (H): N 111.728 111.728 115.533 -3.805 RESID 180 (H): C 175.479 175.479 176.668 -1.189 RESID 180 (H): CA 55.421 55.421 56.958 -1.537 RESID 180 (H): CB 29.609 29.609 32.177 -2.568 RESID 180 (H): H 8.073 8.073 7.810 0.263 RESID 181 (L): N 116.833 116.833 121.567 -4.734 RESID 181 (L): C 176.160 176.160 178.579 -2.419 RESID 181 (L): CA 55.021 55.021 58.750 -3.729 RESID 181 (L): CB 41.756 41.756 41.921 -0.165 RESID 181 (L): H 7.183 7.183 7.936 -0.753 RESID 182 (E): N 121.364 121.364 118.758 2.606 RESID 182 (E): CA 61.014 61.014 61.757 -0.743 RESID 182 (E): CB 25.956 25.956 27.664 -1.708 RESID 182 (E): H 8.596 8.596 8.874 -0.278 RESID 184 (W): N 117.804 117.804 119.561 -1.757 RESID 184 (W): C 179.217 179.217 177.265 1.952 RESID 184 (W): CA 65.672 65.672 59.337 6.335 RESID 184 (W): CB 29.073 29.073 30.404 -1.331 RESID 184 (W): H 7.070 7.070 7.318 -0.248 RESID 185 (I): N 121.825 121.825 119.606 2.219 RESID 185 (I): C 178.655 178.655 178.450 0.205 RESID 185 (I): CA 65.272 65.272 65.077 0.195 RESID 185 (I): CB 35.945 35.945 38.182 -2.237 RESID 185 (I): H 8.396 8.396 8.593 -0.197 RESID 186 (Q): N 116.489 116.489 118.520 -2.031 RESID 186 (Q): C 179.035 179.035 175.169 3.866 RESID 186 (Q): CA 57.818 57.818 56.784 1.034 RESID 186 (Q): CB 26.813 26.813 26.467 0.346 RESID 186 (Q): H 8.374 8.374 8.066 0.308 RESID 187 (E): N 118.764 118.764 119.614 -0.850 RESID 187 (E): C 176.458 176.458 176.478 -0.020 RESID 187 (E): CA 57.019 57.019 56.910 0.109 RESID 187 (E): CB 28.411 28.411 30.416 -2.005 RESID 187 (E): H 7.515 7.515 8.423 -0.908 RESID 188 (N): N 116.561 116.561 118.562 -2.001 RESID 188 (N): C 173.620 173.620 174.970 -1.350 RESID 188 (N): CA 52.863 52.863 53.830 -0.967 RESID 188 (N): CB 36.721 36.721 39.928 -3.207 RESID 188 (N): H 7.092 7.092 7.938 -0.846 RESID 189 (G): N 104.897 104.897 105.187 -0.290 RESID 189 (G): C 175.658 175.658 172.830 2.828 RESID 189 (G): CA 44.792 44.792 44.591 0.201 RESID 189 (G): H 7.339 7.339 7.459 -0.120 RESID 190 (G): N 108.292 108.292 108.302 -0.010 RESID 190 (G): C 173.021 173.021 174.855 -1.834 RESID 190 (G): CA 43.354 43.354 44.727 -1.373 RESID 190 (G): H 8.462 8.462 9.150 -0.688 RESID 191 (W): N 118.031 118.031 121.575 -3.544 RESID 191 (W): C 178.136 178.136 177.454 0.682 RESID 191 (W): CA 59.416 59.416 60.278 -0.862 RESID 191 (W): CB 28.650 28.650 28.941 -0.291 RESID 191 (W): H 8.673 8.673 8.395 0.278 RESID 192 (D): N 117.298 117.298 118.988 -1.690 RESID 192 (D): C 179.058 179.058 177.780 1.278 RESID 192 (D): CA 56.859 56.859 56.362 0.497 RESID 192 (D): CB 39.279 39.279 39.608 -0.329 RESID 192 (D): H 8.846 8.846 7.926 0.920 RESID 193 (T): N 116.061 116.061 115.101 0.960 RESID 193 (T): C 174.979 174.979 176.160 -1.181 RESID 193 (T): CA 65.649 65.649 64.600 1.049 RESID 193 (T): CB 67.327 67.327 68.394 -1.067 RESID 193 (T): H 7.431 7.431 7.585 -0.154 RESID 194 (F): N 121.789 121.789 123.132 -1.343 RESID 194 (F): C 176.418 176.418 176.835 -0.417 RESID 194 (F): CA 61.014 61.014 61.146 -0.132 RESID 194 (F): CB 36.881 36.881 39.453 -2.572 RESID 194 (F): H 6.527 6.527 8.160 -1.633 RESID 195 (V): N 116.988 116.988 117.903 -0.915 RESID 195 (V): C 178.078 178.078 178.386 -0.308 RESID 195 (V): CA 65.752 65.752 66.426 -0.674 RESID 195 (V): CB 30.488 30.488 30.563 -0.075 RESID 195 (V): H 7.747 7.747 8.322 -0.575 RESID 196 (E): N 120.171 120.171 118.840 1.331 RESID 196 (E): C 177.976 177.976 178.189 -0.213 RESID 196 (E): CA 58.320 58.320 59.240 -0.920 RESID 196 (E): CB 28.673 28.673 29.097 -0.424 RESID 196 (E): H 7.497 7.497 7.971 -0.474 RESID 197 (L): N 117.210 117.210 113.679 3.531 RESID 197 (L): C 178.376 178.376 177.578 0.798 RESID 197 (L): CA 55.900 55.900 56.140 -0.240 RESID 197 (L): CB 42.395 42.395 41.929 0.466 RESID 197 (L): H 7.626 7.626 7.375 0.251 RESID 198 (Y): N 115.681 115.681 120.778 -5.097 RESID 198 (Y): C 176.577 176.577 176.531 0.046 RESID 198 (Y): CA 58.377 58.377 59.230 -0.853 RESID 198 (Y): CB 37.521 37.521 39.632 -2.111 RESID 198 (Y): H 8.081 8.081 7.695 0.386 RESID 199 (G): N 108.201 108.201 103.683 4.518 RESID 199 (G): C 173.640 173.640 174.351 -0.711 RESID 199 (G): CA 44.553 44.553 45.166 -0.613 RESID 199 (G): H 8.032 8.032 8.174 -0.142 RESID 200 (N): N 118.385 118.385 118.077 0.308 RESID 200 (N): C 175.081 175.081 174.004 1.077 RESID 200 (N): CA 52.784 52.784 53.138 -0.354 RESID 200 (N): CB 37.441 37.441 40.210 -2.769 RESID 200 (N): H 8.300 8.300 7.949 0.351 N HA C CA CB H RESID 6 (Q): 3.188 ----- -0.047 -0.494 1.131 -0.273 RESID 7 (S): 1.177 ----- -0.105 -5.299 -0.988 -0.352 RESID 8 (N): -2.151 ----- -0.142 -2.877 -1.600 0.425 RESID 9 (R): -2.241 ----- -1.615 -1.264 1.100 -0.989 RESID 10 (E): -2.733 ----- 0.331 -3.735 -0.203 -0.309 RESID 11 (L): -0.780 ----- -0.989 -0.834 -1.423 -0.092 RESID 12 (V): -1.533 ----- -2.182 -0.061 -0.188 -0.353 RESID 13 (V): 0.604 ----- 1.031 0.168 -2.169 0.470 RESID 14 (D): -2.059 ----- -0.844 0.194 1.059 -0.271 RESID 15 (F): -0.732 ----- 0.663 1.119 -0.689 -0.119 RESID 16 (L): -4.015 ----- -2.823 -0.771 -1.418 0.716 RESID 17 (S): -1.433 ----- 0.639 -0.045 -1.971 -0.011 RESID 18 (Y): 1.683 ----- 0.194 -1.676 -1.940 0.115 RESID 19 (K): 0.183 ----- 1.086 -1.821 -3.091 0.601 RESID 20 (L): -0.255 ----- 2.945 1.750 -2.363 0.711 RESID 21 (S): 4.878 ----- 3.969 2.107 -0.707 1.140 RESID 22 (Q): 1.604 ----- 1.513 0.278 -2.292 0.412 RESID 23 (K): -1.489 ----- 0.456 -3.303 -2.985 -1.014 RESID 24 (G): -5.010 ----- 1.517 -0.627 ----- -0.829 RESID 25 (Y): 4.840 ----- 0.810 2.532 -0.052 0.457 RESID 26 (S): -5.444 ----- -2.026 -1.698 -0.392 0.146 RESID 27 (W): 4.957 ----- -2.968 -0.459 0.298 0.929 RESID 28 (S): 0.961 ----- -2.219 6.782 -0.253 0.311 RESID 29 (Q): 0.112 ----- 0.918 -2.476 -0.982 -0.219 RESID 30 (F): -3.640 ----- 0.704 -2.361 -2.220 -0.759 RESID 87 (A): 2.062 ----- -0.513 -2.225 -2.167 -0.786 RESID 88 (A): 0.643 ----- -0.189 3.790 0.341 0.125 RESID 89 (V): 0.674 ----- 0.194 -4.203 -0.298 -0.189 RESID 90 (K): 2.242 ----- -2.747 -4.021 -3.002 0.409 RESID 91 (Q): -2.343 ----- -0.964 -0.675 -0.900 -0.311 RESID 92 (A): -3.764 ----- -0.329 -1.140 -1.603 -0.588 RESID 93 (L): 1.859 ----- -0.212 0.646 0.159 0.309 RESID 94 (R): -2.145 ----- -0.267 -0.011 -1.744 -0.141 RESID 95 (E): -3.387 ----- 0.817 -1.481 -1.347 -0.621 RESID 96 (A): 1.882 ----- 1.205 -0.823 -0.596 0.986 RESID 97 (G): 1.729 ----- 2.009 -1.149 ----- 0.901 RESID 98 (D): -0.192 ----- 0.228 -1.033 -2.733 -0.230 RESID 99 (E): 0.880 ----- 0.306 -5.289 -1.092 0.024 RESID 100 (F): 1.023 ----- 0.913 -3.814 0.735 0.476 RESID 101 (E): -3.606 ----- -1.722 -2.491 -1.198 -0.362 RESID 102 (L): 0.452 ----- ----- -1.316 -0.868 -0.414 RESID 103 (R): -2.612 ----- -0.149 0.527 0.090 -0.309 RESID 104 (Y): 0.064 ----- -2.389 -0.128 -2.088 0.186 RESID 105 (R): 0.571 ----- 1.403 0.960 -1.406 -1.290 RESID 106 (R): -0.718 ----- 1.257 1.604 -2.956 0.619 RESID 107 (A): -0.538 ----- -2.107 0.407 0.321 0.119 RESID 108 (F): 0.626 ----- 0.001 -0.691 2.764 0.363 RESID 109 (S): -2.907 ----- 0.715 -2.184 -2.065 -0.205 RESID 110 (D): -3.181 ----- 0.028 -1.116 -2.682 -0.163 RESID 111 (L): 1.013 ----- 0.027 -1.141 -1.005 -0.596 RESID 112 (T): -3.437 ----- 0.653 -1.075 -0.936 0.360 RESID 113 (S): -0.215 ----- -0.221 -0.791 -0.693 -0.137 RESID 114 (Q): -3.622 ----- -1.572 -1.447 -0.729 -0.287 RESID 115 (L): -0.376 ----- -1.118 -1.200 -0.144 -0.815 RESID 116 (H): 2.512 ----- -0.043 -0.186 -0.747 0.424 RESID 117 (I): 7.121 ----- 0.807 -0.989 1.046 0.545 RESID 118 (T): -3.234 ----- ----- -2.258 -5.354 0.067 RESID 120 (G): 1.648 ----- 6.957 -1.239 ----- 0.353 RESID 121 (T): -2.619 ----- 4.402 0.055 -2.709 -0.363 RESID 122 (A): -3.887 ----- 0.481 -1.065 -2.258 -0.368 RESID 123 (Y): 4.810 ----- -1.180 1.407 -2.086 1.196 RESID 124 (Q): -6.050 ----- -0.273 -0.320 -1.904 1.207 RESID 125 (S): -1.238 ----- 3.459 -0.056 -1.377 -0.322 RESID 126 (F): -10.374 ----- -1.873 0.203 -1.383 -1.413 RESID 127 (E): 1.036 ----- -2.177 -1.667 -0.007 0.639 RESID 128 (Q): -5.004 ----- -0.244 -0.580 -1.370 -0.408 RESID 129 (V): -1.549 ----- -0.492 -1.340 -0.982 -0.752 RESID 130 (V): 0.004 ----- -0.047 -1.285 -1.261 -0.505 RESID 131 (N): -0.131 ----- 1.516 -1.645 -2.401 -0.091 RESID 132 (E): -1.331 ----- 1.024 -0.894 -1.913 -0.371 RESID 133 (L): 2.100 ----- -0.031 -0.637 -1.858 0.002 RESID 134 (F): -4.857 ----- -1.171 -3.880 -0.489 -0.511 RESID 135 (R): 5.664 ----- 0.127 0.637 -2.377 -0.687 RESID 136 (D): 0.732 ----- -1.468 -0.845 -4.973 1.088 RESID 137 (G): -0.283 ----- -1.616 -1.768 ----- -0.798 RESID 138 (V): -2.523 ----- -0.792 0.153 1.370 -0.260 RESID 139 (N): -6.167 ----- -0.615 -0.313 -1.904 -1.626 RESID 140 (W): -8.420 ----- 0.366 0.947 -0.621 -0.954 RESID 141 (G): -0.158 ----- 1.789 0.342 ----- -0.669 RESID 142 (R): -0.743 ----- -0.498 0.088 -0.427 0.669 RESID 143 (I): 0.844 ----- 0.660 1.641 -2.234 -0.409 RESID 144 (V): 2.088 ----- -0.034 0.622 0.094 0.607 RESID 145 (A): -1.439 ----- -0.993 -0.885 -1.207 0.032 RESID 146 (F): -0.686 ----- 2.320 -0.656 -1.176 -0.203 RESID 147 (F): 2.465 ----- -0.281 -3.131 0.964 -0.566 RESID 148 (S): -1.903 ----- 1.160 0.955 -0.375 0.472 RESID 149 (F): 3.040 ----- -1.717 -2.014 -1.055 0.786 RESID 150 (G): -0.133 ----- 0.189 0.213 ----- 0.046 RESID 151 (G): -2.603 ----- -1.626 0.233 ----- 0.422 RESID 152 (A): -0.686 ----- -1.634 -0.523 -1.343 0.127 RESID 153 (L): -1.307 ----- 1.254 -1.157 -1.042 0.043 RESID 154 (C): -0.091 ----- 0.433 -2.471 -0.755 -0.450 RESID 155 (V): -3.560 ----- -2.744 -0.848 -0.057 0.567 RESID 156 (E): 0.527 ----- -1.007 3.046 -1.499 0.086 RESID 157 (S): -2.972 ----- -0.961 0.059 -2.433 -0.330 RESID 158 (V): -0.670 ----- -3.492 1.258 -1.312 -0.176 RESID 159 (D): 1.424 ----- 0.104 -0.021 -1.067 -0.070 RESID 160 (K): -2.400 ----- -0.703 -0.685 -2.537 0.057 RESID 161 (E): -3.451 ----- -1.001 -1.524 -2.878 -0.252 RESID 162 (M): 2.566 ----- -0.807 -5.175 -3.119 0.033 RESID 163 (Q): 2.079 ----- 0.539 0.756 -0.955 0.531 RESID 164 (V): -3.474 ----- -2.091 -2.885 -1.235 -0.076 RESID 165 (L): -2.103 ----- -0.503 -2.413 -2.254 0.031 RESID 166 (V): 1.132 ----- -1.237 1.327 -1.713 -0.527 RESID 167 (S): -5.231 ----- -0.176 -2.001 -0.837 -0.490 RESID 168 (R): 2.186 ----- -2.628 2.959 -2.035 -1.064 RESID 169 (I): -2.289 ----- 0.049 -1.279 -0.722 0.221 RESID 170 (A): -1.609 ----- 0.055 -1.433 -0.975 -0.644 RESID 171 (A): -1.357 ----- 1.362 -0.438 -1.202 0.043 RESID 172 (W): 2.945 ----- 0.856 -2.025 -1.269 1.400 RESID 173 (M): -2.729 ----- -2.169 0.915 -4.072 0.235 RESID 174 (A): 0.489 ----- -0.641 -0.601 -1.344 -0.197 RESID 175 (T): -0.959 ----- -1.791 -0.867 -0.612 0.833 RESID 176 (Y): 0.369 ----- 1.858 1.617 -0.773 0.384 RESID 177 (L): -2.398 ----- -0.184 0.024 -0.430 0.102 RESID 178 (N): 0.958 ----- -0.922 -0.206 -0.390 0.478 RESID 179 (D): -3.745 ----- 0.580 -0.679 -2.187 0.436 RESID 180 (H): -3.805 ----- -1.189 -1.537 -2.568 0.263 RESID 181 (L): -4.734 ----- -2.419 -3.729 -0.165 -0.753 RESID 182 (E): 2.606 ----- ----- -0.743 -1.708 -0.278 RESID 184 (W): -1.757 ----- 1.952 6.335 -1.331 -0.248 RESID 185 (I): 2.219 ----- 0.205 0.195 -2.237 -0.197 RESID 186 (Q): -2.031 ----- 3.866 1.034 0.346 0.308 RESID 187 (E): -0.850 ----- -0.020 0.109 -2.005 -0.908 RESID 188 (N): -2.001 ----- -1.350 -0.967 -3.207 -0.846 RESID 189 (G): -0.290 ----- 2.828 0.201 ----- -0.120 RESID 190 (G): -0.010 ----- -1.834 -1.373 ----- -0.688 RESID 191 (W): -3.544 ----- 0.682 -0.862 -0.291 0.278 RESID 192 (D): -1.690 ----- 1.278 0.497 -0.329 0.920 RESID 193 (T): 0.960 ----- -1.181 1.049 -1.067 -0.154 RESID 194 (F): -1.343 ----- -0.417 -0.132 -2.572 -1.633 RESID 195 (V): -0.915 ----- -0.308 -0.674 -0.075 -0.575 RESID 196 (E): 1.331 ----- -0.213 -0.920 -0.424 -0.474 RESID 197 (L): 3.531 ----- 0.798 -0.240 0.466 0.251 RESID 198 (Y): -5.097 ----- 0.046 -0.853 -2.111 0.386 RESID 199 (G): 4.518 ----- -0.711 -0.613 ----- -0.142 RESID 200 (N): 0.308 ----- 1.077 -0.354 -2.769 0.351 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 138 Average Difference: 0.739 +/- 2.798 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: 1.560 ppm Count: 135 Average Difference: 0.080 +/- 1.563 ppm DATA CS_STAT_INFO CA RMS: 1.892 ppm Count: 138 Average Difference: 0.626 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 1.735 ppm Count: 128 Average Difference: 1.229 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 138 Average Difference: 0.058 +/- 0.581 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.110 -4.939 RESID 5 (S): C 174.320 174.320 174.370 -0.050 RESID 5 (S): CA 57.898 57.898 58.426 -0.528 RESID 5 (S): CB 62.533 62.533 63.610 -1.077 RESID 5 (S): H 8.224 8.224 8.777 -0.553 RESID 6 (Q): N 122.369 122.369 118.844 3.525 RESID 6 (Q): C 176.418 176.418 176.091 0.327 RESID 6 (Q): CA 55.900 55.900 56.075 -0.175 RESID 6 (Q): CB 28.810 28.810 27.628 1.182 RESID 6 (Q): H 8.337 8.337 8.498 -0.161 RESID 7 (S): N 116.584 116.584 115.005 1.579 RESID 7 (S): C 175.859 175.859 176.227 -0.368 RESID 7 (S): CA 56.260 56.260 60.822 -4.562 RESID 7 (S): CB 61.916 61.916 62.797 -0.881 RESID 7 (S): H 8.221 8.221 8.864 -0.643 RESID 8 (N): N 119.373 119.373 120.858 -1.485 RESID 8 (N): C 177.259 177.259 177.223 0.036 RESID 8 (N): CA 53.207 53.207 55.970 -2.763 RESID 8 (N): CB 36.664 36.664 38.292 -1.628 RESID 8 (N): H 8.375 8.375 7.922 0.453 RESID 9 (R): N 119.039 119.039 121.504 -2.465 RESID 9 (R): C 176.977 176.977 178.575 -1.598 RESID 9 (R): CA 58.006 58.006 59.298 -1.292 RESID 9 (R): CB 31.310 31.310 30.229 1.081 RESID 9 (R): H 7.815 7.815 8.520 -0.705 RESID 10 (E): N 117.158 117.158 119.604 -2.446 RESID 10 (E): C 179.475 179.475 179.065 0.410 RESID 10 (E): CA 55.497 55.497 59.224 -3.727 RESID 10 (E): CB 28.993 28.993 29.190 -0.197 RESID 10 (E): H 7.949 7.949 8.403 -0.454 RESID 11 (L): N 119.880 119.880 120.698 -0.818 RESID 11 (L): C 178.096 178.096 178.788 -0.692 RESID 11 (L): CA 57.201 57.201 57.989 -0.788 RESID 11 (L): CB 39.918 39.918 41.406 -1.488 RESID 11 (L): H 7.807 7.807 7.641 0.166 RESID 12 (V): N 117.702 117.702 119.287 -1.585 RESID 12 (V): C 176.377 176.377 178.568 -2.191 RESID 12 (V): CA 67.088 67.088 67.130 -0.043 RESID 12 (V): CB 30.968 30.968 31.199 -0.231 RESID 12 (V): H 7.690 7.690 8.062 -0.372 RESID 13 (V): N 116.258 116.258 115.628 0.630 RESID 13 (V): C 178.416 178.416 177.327 1.089 RESID 13 (V): CA 65.912 65.912 65.877 0.035 RESID 13 (V): CB 28.593 28.593 30.761 -2.168 RESID 13 (V): H 8.225 8.225 7.888 0.337 RESID 14 (D): N 120.362 120.362 122.327 -1.965 RESID 14 (D): C 177.040 177.040 177.908 -0.868 RESID 14 (D): CA 57.978 57.978 57.710 0.268 RESID 14 (D): CB 42.258 42.258 41.177 1.081 RESID 14 (D): H 7.967 7.967 8.042 -0.075 RESID 15 (F): N 119.747 119.747 120.394 -0.647 RESID 15 (F): C 177.876 177.876 177.340 0.536 RESID 15 (F): CA 62.475 62.475 61.339 1.136 RESID 15 (F): CB 38.582 38.582 39.342 -0.760 RESID 15 (F): H 8.308 8.308 8.358 -0.050 RESID 16 (L): N 116.203 116.203 120.190 -3.987 RESID 16 (L): C 175.618 175.618 178.419 -2.801 RESID 16 (L): CA 57.578 57.578 58.385 -0.807 RESID 16 (L): CB 40.340 40.340 41.842 -1.502 RESID 16 (L): H 8.718 8.718 8.128 0.590 RESID 17 (S): N 113.607 113.607 115.250 -1.643 RESID 17 (S): C 176.980 176.980 176.501 0.479 RESID 17 (S): CA 62.150 62.150 62.327 -0.177 RESID 17 (S): CB 60.854 60.854 62.858 -2.003 RESID 17 (S): H 8.338 8.338 8.283 0.055 RESID 18 (Y): N 124.591 124.591 122.126 2.465 RESID 18 (Y): C 177.996 177.996 176.678 1.318 RESID 18 (Y): CA 59.279 59.279 60.758 -1.479 RESID 18 (Y): CB 36.345 36.345 38.445 -2.100 RESID 18 (Y): H 8.228 8.228 8.144 0.084 RESID 19 (K): N 119.761 119.761 118.326 1.435 RESID 19 (K): C 179.841 179.841 178.523 1.318 RESID 19 (K): CA 56.083 56.083 57.324 -1.241 RESID 19 (K): CB 28.650 28.650 32.527 -3.877 RESID 19 (K): H 8.230 8.230 7.347 0.883 RESID 20 (L): N 118.077 118.077 119.881 -1.804 RESID 20 (L): C 179.654 179.654 177.773 1.881 RESID 20 (L): CA 57.978 57.978 56.901 1.077 RESID 20 (L): CB 39.438 39.438 41.776 -2.338 RESID 20 (L): H 8.534 8.534 8.124 0.410 RESID 21 (S): N 117.073 117.073 111.927 5.146 RESID 21 (S): C 178.204 178.204 174.581 3.623 RESID 21 (S): CA 60.375 60.375 58.960 1.415 RESID 21 (S): CB 61.836 61.836 62.536 -0.700 RESID 21 (S): H 8.239 8.239 7.560 0.679 RESID 22 (Q): N 122.767 122.767 121.302 1.465 RESID 22 (Q): C 176.997 176.997 175.364 1.633 RESID 22 (Q): CA 57.578 57.578 57.558 0.020 RESID 22 (Q): CB 27.132 27.132 29.631 -2.499 RESID 22 (Q): H 7.632 7.632 7.602 0.030 RESID 23 (K): N 116.016 116.016 115.943 0.073 RESID 23 (K): C 175.419 175.419 174.640 0.779 RESID 23 (K): CA 52.943 52.943 55.953 -3.010 RESID 23 (K): CB 31.048 31.048 34.155 -3.107 RESID 23 (K): H 7.167 7.167 8.255 -1.088 RESID 24 (G): N 105.329 105.329 108.771 -3.442 RESID 24 (G): C 173.680 173.680 172.683 0.997 RESID 24 (G): CA 44.313 44.313 45.023 -0.710 RESID 24 (G): H 7.504 7.504 7.924 -0.420 RESID 25 (Y): N 119.528 119.528 116.701 2.827 RESID 25 (Y): C 174.779 174.779 174.672 0.107 RESID 25 (Y): CA 57.761 57.761 56.086 1.675 RESID 25 (Y): CB 39.301 39.301 38.487 0.814 RESID 25 (Y): H 7.817 7.817 6.870 0.947 RESID 26 (S): N 115.815 115.815 120.870 -5.055 RESID 26 (S): C 173.860 173.860 176.209 -2.349 RESID 26 (S): CA 56.083 56.083 57.566 -1.483 RESID 26 (S): CB 63.275 63.275 63.905 -0.630 RESID 26 (S): H 8.475 8.475 7.903 0.572 RESID 27 (W): N 126.476 126.476 122.329 4.147 RESID 27 (W): C 174.141 174.141 177.117 -2.976 RESID 27 (W): CA 58.400 58.400 58.226 0.174 RESID 27 (W): CB 29.210 29.210 29.318 -0.108 RESID 27 (W): H 8.720 8.720 7.765 0.955 RESID 28 (S): N 114.011 114.011 114.773 -0.762 RESID 28 (S): C 172.859 172.859 175.540 -2.681 RESID 28 (S): CA 66.186 66.186 60.297 5.889 RESID 28 (S): CB 61.996 61.996 62.305 -0.309 RESID 28 (S): H 8.034 8.034 7.845 0.189 RESID 29 (Q): N 120.138 120.138 119.499 0.639 RESID 29 (Q): C 177.250 177.250 175.924 1.326 RESID 29 (Q): CA 55.170 55.170 57.350 -2.180 RESID 29 (Q): CB 28.339 28.339 28.911 -0.572 RESID 29 (Q): H 7.323 7.323 7.634 -0.311 RESID 30 (F): N 113.775 113.775 118.169 -4.394 RESID 30 (F): C 176.814 176.814 176.510 0.304 RESID 30 (F): CA 56.163 56.163 58.980 -2.817 RESID 30 (F): CB 37.840 37.840 40.622 -2.782 RESID 30 (F): H 6.778 6.778 7.644 -0.866 RESID 87 (A): N 124.732 124.732 125.213 -0.481 RESID 87 (A): C 175.941 175.941 176.881 -0.940 RESID 87 (A): CA 49.850 49.850 52.355 -2.505 RESID 87 (A): CB 17.566 17.566 19.284 -1.718 RESID 87 (A): H 8.079 8.079 8.908 -0.829 RESID 88 (A): N 121.664 121.664 120.089 1.575 RESID 88 (A): C 177.523 177.523 177.657 -0.134 RESID 88 (A): CA 56.151 56.151 52.184 3.967 RESID 88 (A): CB 17.463 17.463 17.096 0.366 RESID 88 (A): H 7.951 7.951 7.716 0.235 RESID 89 (V): N 119.415 119.415 118.889 0.526 RESID 89 (V): C 176.857 176.857 176.638 0.219 RESID 89 (V): CA 61.836 61.836 66.070 -4.234 RESID 89 (V): CB 31.071 31.071 31.480 -0.409 RESID 89 (V): H 8.161 8.161 8.317 -0.156 RESID 90 (K): N 121.221 121.221 119.257 1.964 RESID 90 (K): C 175.559 175.559 178.285 -2.726 RESID 90 (K): CA 56.083 56.083 59.548 -3.465 RESID 90 (K): CB 28.913 28.913 31.718 -2.805 RESID 90 (K): H 8.529 8.529 8.362 0.167 RESID 91 (Q): N 115.879 115.879 119.154 -3.275 RESID 91 (Q): C 176.950 176.950 178.029 -1.079 RESID 91 (Q): CA 57.921 57.921 58.708 -0.786 RESID 91 (Q): CB 27.235 27.235 27.942 -0.707 RESID 91 (Q): H 7.973 7.973 7.824 0.149 RESID 92 (A): N 119.538 119.538 123.195 -3.657 RESID 92 (A): C 179.537 179.537 179.823 -0.286 RESID 92 (A): CA 54.245 54.245 55.268 -1.023 RESID 92 (A): CB 16.767 16.767 18.229 -1.462 RESID 92 (A): H 7.661 7.661 8.051 -0.390 RESID 93 (L): N 120.236 120.236 118.427 1.809 RESID 93 (L): C 179.075 179.075 179.355 -0.280 RESID 93 (L): CA 57.787 57.787 57.269 0.518 RESID 93 (L): CB 40.557 40.557 40.486 0.071 RESID 93 (L): H 8.544 8.544 8.246 0.298 RESID 94 (R): N 118.361 118.361 120.586 -2.225 RESID 94 (R): C 178.396 178.396 178.497 -0.101 RESID 94 (R): CA 59.736 59.736 59.654 0.082 RESID 94 (R): CB 28.091 28.091 29.729 -1.637 RESID 94 (R): H 8.057 8.057 8.154 -0.097 RESID 95 (E): N 115.851 115.851 119.291 -3.440 RESID 95 (E): C 179.794 179.794 179.190 0.604 RESID 95 (E): CA 58.217 58.217 59.754 -1.537 RESID 95 (E): CB 28.091 28.091 29.450 -1.359 RESID 95 (E): H 7.737 7.737 8.298 -0.561 RESID 96 (A): N 122.958 122.958 120.847 2.111 RESID 96 (A): C 181.313 181.313 180.042 1.271 RESID 96 (A): CA 54.302 54.302 55.021 -0.719 RESID 96 (A): CB 17.703 17.703 18.465 -0.762 RESID 96 (A): H 8.824 8.824 7.878 0.946 RESID 97 (G): N 108.363 108.363 107.716 0.647 RESID 97 (G): C 178.177 178.177 176.401 1.776 RESID 97 (G): CA 45.991 45.991 47.538 -1.546 RESID 97 (G): H 9.088 9.088 8.358 0.730 RESID 98 (D): N 122.197 122.197 122.100 0.097 RESID 98 (D): C 178.715 178.715 178.839 -0.124 RESID 98 (D): CA 57.019 57.019 57.677 -0.658 RESID 98 (D): CB 38.479 38.479 40.845 -2.366 RESID 98 (D): H 8.102 8.102 8.566 -0.464 RESID 99 (E): N 120.103 120.103 119.951 0.152 RESID 99 (E): C 179.513 179.513 179.499 0.014 RESID 99 (E): CA 53.752 53.752 59.351 -5.599 RESID 99 (E): CB 28.491 28.491 29.718 -1.226 RESID 99 (E): H 8.115 8.115 7.788 0.327 RESID 100 (F): N 120.218 120.218 119.063 1.155 RESID 100 (F): C 178.618 178.618 178.002 0.616 RESID 100 (F): CA 57.460 57.460 61.515 -4.055 RESID 100 (F): CB 40.336 40.336 39.466 0.870 RESID 100 (F): H 8.535 8.535 8.465 0.070 RESID 101 (E): N 117.531 117.531 121.274 -3.743 RESID 101 (E): C 177.339 177.339 179.085 -1.746 RESID 101 (E): CA 57.601 57.601 60.277 -2.676 RESID 101 (E): CB 28.593 28.593 29.844 -1.251 RESID 101 (E): H 8.032 8.032 8.453 -0.421 RESID 102 (L): N 116.641 116.641 116.699 -0.058 RESID 102 (L): CA 56.588 56.588 58.145 -1.556 RESID 102 (L): CB 40.773 40.773 41.498 -0.725 RESID 102 (L): H 7.369 7.369 7.827 -0.458 RESID 103 (R): N 115.854 115.854 118.122 -2.268 RESID 103 (R): C 177.605 177.605 177.689 -0.084 RESID 103 (R): CA 58.987 58.987 58.313 0.674 RESID 103 (R): CB 31.150 31.150 30.673 0.477 RESID 103 (R): H 7.472 7.472 7.579 -0.107 RESID 104 (Y): N 119.078 119.078 119.442 -0.364 RESID 104 (Y): C 174.962 174.962 177.208 -2.246 RESID 104 (Y): CA 60.841 60.841 61.199 -0.358 RESID 104 (Y): CB 36.628 36.628 39.036 -2.408 RESID 104 (Y): H 7.904 7.904 7.728 0.176 RESID 105 (R): N 119.378 119.378 118.857 0.521 RESID 105 (R): C 178.395 178.395 177.057 1.338 RESID 105 (R): CA 57.921 57.921 56.907 1.014 RESID 105 (R): CB 27.794 27.794 29.102 -1.308 RESID 105 (R): H 7.195 7.195 8.635 -1.440 RESID 106 (R): N 118.875 118.875 119.951 -1.076 RESID 106 (R): C 177.257 177.257 176.148 1.109 RESID 106 (R): CA 56.915 56.915 55.691 1.224 RESID 106 (R): CB 27.554 27.554 30.278 -2.724 RESID 106 (R): H 8.452 8.452 7.799 0.653 RESID 107 (A): N 121.864 121.864 121.036 0.828 RESID 107 (A): C 175.701 175.701 176.407 -0.706 RESID 107 (A): CA 54.644 54.644 53.681 0.963 RESID 107 (A): CB 17.063 17.063 17.226 -0.163 RESID 107 (A): H 7.839 7.839 7.852 -0.013 RESID 108 (F): N 121.984 121.984 116.837 5.147 RESID 108 (F): C 174.982 174.982 174.612 0.370 RESID 108 (F): CA 57.042 57.042 57.031 0.011 RESID 108 (F): CB 39.838 39.838 39.059 0.780 RESID 108 (F): H 8.392 8.392 7.974 0.418 RESID 109 (S): N 114.585 114.585 117.739 -3.154 RESID 109 (S): C 175.421 175.421 174.598 0.823 RESID 109 (S): CA 55.044 55.044 57.120 -2.076 RESID 109 (S): CB 63.241 63.241 64.983 -1.742 RESID 109 (S): H 7.810 7.810 7.760 0.050 RESID 110 (D): N 119.725 119.725 122.466 -2.741 RESID 110 (D): C 178.196 178.196 178.264 -0.068 RESID 110 (D): CA 55.980 55.980 57.386 -1.406 RESID 110 (D): CB 37.840 37.840 40.549 -2.709 RESID 110 (D): H 8.380 8.380 8.676 -0.296 RESID 111 (L): N 120.827 120.827 119.957 0.870 RESID 111 (L): C 178.804 178.804 178.505 0.299 RESID 111 (L): CA 57.099 57.099 58.238 -1.139 RESID 111 (L): CB 40.797 40.797 41.933 -1.136 RESID 111 (L): H 7.783 7.783 8.364 -0.581 RESID 112 (T): N 109.101 109.101 113.017 -3.916 RESID 112 (T): C 177.157 177.157 177.178 -0.021 RESID 112 (T): CA 64.690 64.690 66.331 -1.641 RESID 112 (T): CB 67.407 67.407 68.378 -0.971 RESID 112 (T): H 8.331 8.331 7.957 0.374 RESID 113 (S): N 115.811 115.811 117.751 -1.940 RESID 113 (S): C 175.319 175.319 176.216 -0.897 RESID 113 (S): CA 59.736 59.736 60.958 -1.222 RESID 113 (S): CB 62.213 62.213 63.037 -0.824 RESID 113 (S): H 7.645 7.645 7.858 -0.213 RESID 114 (Q): N 118.421 118.421 122.240 -3.819 RESID 114 (Q): C 175.978 175.978 177.488 -1.510 RESID 114 (Q): CA 56.459 56.459 58.297 -1.838 RESID 114 (Q): CB 28.011 28.011 28.698 -0.687 RESID 114 (Q): H 7.614 7.614 8.165 -0.551 RESID 115 (L): N 118.236 118.236 118.147 0.089 RESID 115 (L): C 176.198 176.198 177.327 -1.129 RESID 115 (L): CA 54.804 54.804 55.997 -1.193 RESID 115 (L): CB 42.555 42.555 42.751 -0.196 RESID 115 (L): H 7.383 7.383 8.035 -0.652 RESID 116 (H): N 119.694 119.694 117.247 2.447 RESID 116 (H): C 174.122 174.122 174.276 -0.154 RESID 116 (H): CA 56.379 56.379 56.835 -0.456 RESID 116 (H): CB 28.251 28.251 29.130 -0.879 RESID 116 (H): H 8.158 8.158 7.894 0.264 RESID 117 (I): N 122.347 122.347 114.744 7.603 RESID 117 (I): C 176.377 176.377 175.360 1.017 RESID 117 (I): CA 60.717 60.717 61.994 -1.277 RESID 117 (I): CB 37.224 37.224 35.850 1.374 RESID 117 (I): H 8.658 8.658 8.222 0.436 RESID 118 (T): N 115.798 115.798 118.193 -2.395 RESID 118 (T): CA 57.921 57.921 59.573 -1.652 RESID 118 (T): CB 63.434 63.434 68.827 -5.393 RESID 118 (T): H 8.227 8.227 8.056 0.171 RESID 120 (G): N 109.574 109.574 108.077 1.497 RESID 120 (G): C 180.495 180.495 173.410 7.085 RESID 120 (G): CA 44.393 44.393 45.719 -1.326 RESID 120 (G): H 8.429 8.429 7.969 0.460 RESID 121 (T): N 113.419 113.419 114.697 -1.278 RESID 121 (T): C 178.096 178.096 174.826 3.270 RESID 121 (T): CA 62.041 62.041 62.510 -0.469 RESID 121 (T): CB 63.994 63.994 67.038 -3.044 RESID 121 (T): H 7.774 7.774 8.438 -0.664 RESID 122 (A): N 121.876 121.876 123.126 -1.250 RESID 122 (A): C 177.397 177.397 176.728 0.669 RESID 122 (A): CA 52.624 52.624 53.175 -0.551 RESID 122 (A): CB 18.525 18.525 20.090 -1.565 RESID 122 (A): H 7.944 7.944 7.422 0.522 RESID 123 (Y): N 120.931 120.931 113.846 7.085 RESID 123 (Y): C 176.060 176.060 177.175 -1.115 RESID 123 (Y): CA 60.055 60.055 58.816 1.240 RESID 123 (Y): CB 36.482 36.482 38.070 -1.588 RESID 123 (Y): H 8.748 8.748 7.681 1.067 RESID 124 (Q): N 115.002 115.002 121.773 -6.771 RESID 124 (Q): C 178.098 178.098 178.441 -0.343 RESID 124 (Q): CA 58.640 58.640 59.411 -0.771 RESID 124 (Q): CB 26.516 26.516 28.647 -2.131 RESID 124 (Q): H 8.454 8.454 8.211 0.243 RESID 125 (S): N 114.135 114.135 116.191 -2.056 RESID 125 (S): C 179.557 179.557 176.259 3.298 RESID 125 (S): CA 61.357 61.357 61.247 0.110 RESID 125 (S): CB 61.357 61.357 62.892 -1.535 RESID 125 (S): H 7.283 7.283 7.865 -0.582 RESID 126 (F): N 113.327 113.327 123.854 -10.527 RESID 126 (F): C 174.879 174.879 177.039 -2.160 RESID 126 (F): CA 61.117 61.117 60.770 0.347 RESID 126 (F): CB 37.703 37.703 39.262 -1.559 RESID 126 (F): H 6.606 6.606 7.502 -0.896 RESID 127 (E): N 119.398 119.398 118.998 0.400 RESID 127 (E): C 176.857 176.857 179.068 -2.211 RESID 127 (E): CA 58.058 58.058 59.707 -1.649 RESID 127 (E): CB 28.890 28.890 29.051 -0.161 RESID 127 (E): H 8.546 8.546 8.127 0.419 RESID 128 (Q): N 114.754 114.754 119.217 -4.463 RESID 128 (Q): C 178.356 178.356 178.648 -0.292 RESID 128 (Q): CA 58.080 58.080 58.582 -0.502 RESID 128 (Q): CB 26.995 26.995 28.454 -1.459 RESID 128 (Q): H 7.525 7.525 7.975 -0.450 RESID 129 (V): N 118.194 118.194 119.656 -1.462 RESID 129 (V): C 177.756 177.756 178.073 -0.317 RESID 129 (V): CA 65.090 65.090 66.213 -1.123 RESID 129 (V): CB 30.249 30.249 31.233 -0.984 RESID 129 (V): H 7.036 7.036 7.498 -0.462 RESID 130 (V): N 119.459 119.459 119.350 0.109 RESID 130 (V): C 177.714 177.714 177.630 0.084 RESID 130 (V): CA 65.409 65.409 66.274 -0.865 RESID 130 (V): CB 29.472 29.472 30.299 -0.827 RESID 130 (V): H 7.831 7.831 8.257 -0.426 RESID 131 (N): N 117.212 117.212 117.493 -0.281 RESID 131 (N): C 178.775 178.775 177.342 1.433 RESID 131 (N): CA 54.644 54.644 56.618 -1.974 RESID 131 (N): CB 36.265 36.265 38.525 -2.260 RESID 131 (N): H 8.374 8.374 8.316 0.058 RESID 132 (E): N 118.393 118.393 119.132 -0.739 RESID 132 (E): C 179.097 179.097 179.126 -0.029 RESID 132 (E): CA 57.978 57.978 58.971 -0.993 RESID 132 (E): CB 27.372 27.372 29.125 -1.753 RESID 132 (E): H 7.226 7.226 7.452 -0.226 RESID 133 (L): N 120.835 120.835 120.690 0.145 RESID 133 (L): C 178.016 178.016 177.879 0.137 RESID 133 (L): CA 56.802 56.802 57.486 -0.685 RESID 133 (L): CB 39.781 39.781 41.614 -1.833 RESID 133 (L): H 7.467 7.467 7.313 0.154 RESID 134 (F): N 112.847 112.847 116.797 -3.950 RESID 134 (F): C 176.258 176.258 176.997 -0.739 RESID 134 (F): CA 56.539 56.539 58.791 -2.252 RESID 134 (F): CB 37.863 37.863 37.959 -0.096 RESID 134 (F): H 6.926 6.926 7.379 -0.453 RESID 135 (R): N 123.664 123.664 118.189 5.475 RESID 135 (R): C 176.957 176.957 176.566 0.391 RESID 135 (R): CA 58.937 58.937 57.905 1.032 RESID 135 (R): CB 28.011 28.011 30.537 -2.526 RESID 135 (R): H 7.144 7.144 7.532 -0.388 RESID 136 (D): N 116.448 116.448 116.383 0.065 RESID 136 (D): C 175.339 175.339 176.795 -1.456 RESID 136 (D): CA 53.343 53.343 54.252 -0.909 RESID 136 (D): CB 39.598 39.598 44.683 -5.085 RESID 136 (D): H 8.607 8.607 7.567 1.040 RESID 137 (G): N 108.506 108.506 109.115 -0.609 RESID 137 (G): C 172.324 172.324 173.775 -1.451 RESID 137 (G): CA 42.795 42.795 44.618 -1.823 RESID 137 (G): H 7.468 7.468 8.353 -0.885 RESID 138 (V): N 120.519 120.519 122.792 -2.273 RESID 138 (V): C 174.160 174.160 174.989 -0.829 RESID 138 (V): CA 61.893 61.893 61.603 0.290 RESID 138 (V): CB 30.808 30.808 29.500 1.308 RESID 138 (V): H 8.181 8.181 8.442 -0.261 RESID 139 (N): N 115.573 115.573 122.162 -6.589 RESID 139 (N): C 174.959 174.959 175.735 -0.776 RESID 139 (N): CA 51.025 51.025 51.194 -0.169 RESID 139 (N): CB 38.639 38.639 40.190 -1.551 RESID 139 (N): H 6.261 6.261 7.850 -1.589 RESID 140 (W): N 118.231 118.231 126.932 -8.701 RESID 140 (W): C 177.976 177.976 177.754 0.222 RESID 140 (W): CA 60.135 60.135 59.584 0.550 RESID 140 (W): CB 29.609 29.609 29.992 -0.383 RESID 140 (W): H 8.413 8.413 8.957 -0.544 RESID 141 (G): N 106.238 106.238 105.639 0.599 RESID 141 (G): C 177.297 177.297 175.580 1.717 RESID 141 (G): CA 46.471 46.471 45.999 0.472 RESID 141 (G): H 8.494 8.494 9.052 -0.558 RESID 142 (R): N 121.156 121.156 122.012 -0.856 RESID 142 (R): C 177.457 177.457 177.998 -0.541 RESID 142 (R): CA 57.498 57.498 57.344 0.153 RESID 142 (R): CB 29.609 29.609 30.312 -0.703 RESID 142 (R): H 8.104 8.104 7.566 0.538 RESID 143 (I): N 120.888 120.888 120.354 0.534 RESID 143 (I): C 177.756 177.756 177.106 0.650 RESID 143 (I): CA 65.889 65.889 64.230 1.659 RESID 143 (I): CB 35.603 35.603 37.969 -2.366 RESID 143 (I): H 7.696 7.696 8.243 -0.547 RESID 144 (V): N 120.958 120.958 119.867 1.091 RESID 144 (V): C 177.557 177.557 177.716 -0.159 RESID 144 (V): CA 67.088 67.088 66.561 0.527 RESID 144 (V): CB 30.089 30.089 30.012 0.077 RESID 144 (V): H 8.229 8.229 7.633 0.596 RESID 145 (A): N 121.229 121.229 122.923 -1.694 RESID 145 (A): C 177.999 177.999 179.214 -1.215 RESID 145 (A): CA 54.062 54.062 54.871 -0.809 RESID 145 (A): CB 16.983 16.983 18.137 -1.154 RESID 145 (A): H 7.579 7.579 7.319 0.260 RESID 146 (F): N 119.338 119.338 120.108 -0.770 RESID 146 (F): C 179.432 179.432 177.109 2.323 RESID 146 (F): CA 61.169 61.169 61.917 -0.748 RESID 146 (F): CB 37.863 37.863 39.030 -1.167 RESID 146 (F): H 7.985 7.985 8.028 -0.043 RESID 147 (F): N 119.900 119.900 117.402 2.498 RESID 147 (F): C 177.399 177.399 177.673 -0.274 RESID 147 (F): CA 59.119 59.119 62.307 -3.188 RESID 147 (F): CB 39.438 39.438 38.402 1.036 RESID 147 (F): H 7.824 7.824 8.274 -0.450 RESID 148 (S): N 114.725 114.725 116.639 -1.914 RESID 148 (S): C 177.357 177.357 176.176 1.181 RESID 148 (S): CA 63.115 63.115 62.308 0.807 RESID 148 (S): CB 61.893 61.893 62.461 -0.568 RESID 148 (S): H 8.423 8.423 7.973 0.450 RESID 149 (F): N 124.361 124.361 121.266 3.095 RESID 149 (F): C 176.338 176.338 178.017 -1.679 RESID 149 (F): CA 59.336 59.336 61.474 -2.138 RESID 149 (F): CB 37.281 37.281 38.392 -1.111 RESID 149 (F): H 9.097 9.097 8.341 0.756 RESID 150 (G): N 105.935 105.935 105.942 -0.007 RESID 150 (G): C 176.398 176.398 176.184 0.214 RESID 150 (G): CA 47.030 47.030 46.788 0.242 RESID 150 (G): H 7.937 7.937 7.863 0.074 RESID 151 (G): N 107.449 107.449 110.231 -2.782 RESID 151 (G): C 174.300 174.300 176.008 -1.708 RESID 151 (G): CA 46.950 46.950 46.716 0.234 RESID 151 (G): H 8.803 8.803 8.395 0.408 RESID 152 (A): N 124.384 124.384 125.119 -0.735 RESID 152 (A): C 177.636 177.636 179.338 -1.702 RESID 152 (A): CA 54.142 54.142 54.743 -0.601 RESID 152 (A): CB 17.063 17.063 18.361 -1.298 RESID 152 (A): H 8.232 8.232 8.151 0.081 RESID 153 (L): N 118.871 118.871 119.952 -1.081 RESID 153 (L): C 179.937 179.937 178.723 1.214 RESID 153 (L): CA 56.588 56.588 57.666 -1.078 RESID 153 (L): CB 40.660 40.660 41.696 -1.036 RESID 153 (L): H 8.159 8.159 7.936 0.223 RESID 154 (C): N 118.554 118.554 118.975 -0.421 RESID 154 (C): C 177.332 177.332 176.916 0.416 RESID 154 (C): CA 60.296 60.296 62.716 -2.420 RESID 154 (C): CB 25.237 25.237 25.973 -0.736 RESID 154 (C): H 8.049 8.049 8.584 -0.535 RESID 155 (V): N 118.474 118.474 122.129 -3.655 RESID 155 (V): C 175.723 175.723 178.466 -2.743 RESID 155 (V): CA 66.129 66.129 67.114 -0.985 RESID 155 (V): CB 30.728 30.728 30.796 -0.068 RESID 155 (V): H 8.016 8.016 7.521 0.495 RESID 156 (E): N 119.114 119.114 118.421 0.693 RESID 156 (E): C 178.036 178.036 179.003 -0.967 RESID 156 (E): CA 61.278 61.278 58.212 3.066 RESID 156 (E): CB 27.452 27.452 28.928 -1.476 RESID 156 (E): H 8.025 8.025 7.877 0.148 RESID 157 (S): N 113.391 113.391 116.499 -3.108 RESID 157 (S): C 175.299 175.299 176.277 -0.978 RESID 157 (S): CA 62.373 62.373 62.271 0.102 RESID 157 (S): CB 60.854 60.854 63.187 -2.333 RESID 157 (S): H 7.629 7.629 7.934 -0.305 RESID 158 (V): N 120.493 120.493 121.112 -0.619 RESID 158 (V): C 173.977 173.977 177.440 -3.463 RESID 158 (V): CA 65.729 65.729 64.589 1.140 RESID 158 (V): CB 29.609 29.609 31.042 -1.433 RESID 158 (V): H 7.374 7.374 7.606 -0.232 RESID 159 (D): N 123.215 123.215 121.598 1.617 RESID 159 (D): C 177.696 177.696 177.524 0.172 RESID 159 (D): CA 56.619 56.619 56.580 0.040 RESID 159 (D): CB 39.918 39.918 40.918 -1.000 RESID 159 (D): H 8.309 8.309 8.295 0.014 RESID 160 (K): N 115.648 115.648 118.078 -2.430 RESID 160 (K): C 174.839 174.839 175.468 -0.629 RESID 160 (K): CA 55.101 55.101 55.724 -0.623 RESID 160 (K): CB 30.488 30.488 32.974 -2.486 RESID 160 (K): H 7.541 7.541 7.433 0.108 RESID 161 (E): N 113.911 113.911 117.635 -3.724 RESID 161 (E): C 175.781 175.781 176.671 -0.890 RESID 161 (E): CA 56.779 56.779 58.204 -1.425 RESID 161 (E): CB 25.054 25.054 27.872 -2.818 RESID 161 (E): H 7.842 7.842 8.042 -0.200 RESID 162 (M): N 118.882 118.882 116.102 2.780 RESID 162 (M): C 176.597 176.597 177.243 -0.646 RESID 162 (M): CA 52.646 52.646 57.259 -4.613 RESID 162 (M): CB 30.488 30.488 33.774 -3.286 RESID 162 (M): H 8.420 8.420 8.506 -0.086 RESID 163 (Q): N 119.366 119.366 117.693 1.673 RESID 163 (Q): C 177.397 177.397 176.942 0.455 RESID 163 (Q): CA 59.176 59.176 58.626 0.550 RESID 163 (Q): CB 26.093 26.093 27.161 -1.068 RESID 163 (Q): H 8.615 8.615 8.065 0.550 RESID 164 (V): N 116.957 116.957 120.655 -3.698 RESID 164 (V): C 175.459 175.459 177.500 -2.041 RESID 164 (V): CA 62.852 62.852 65.755 -2.903 RESID 164 (V): CB 30.089 30.089 31.255 -1.165 RESID 164 (V): H 7.938 7.938 8.031 -0.093 RESID 165 (L): N 117.124 117.124 119.291 -2.167 RESID 165 (L): C 177.714 177.714 178.313 -0.599 RESID 165 (L): CA 55.683 55.683 58.056 -2.373 RESID 165 (L): CB 39.678 39.678 41.859 -2.181 RESID 165 (L): H 7.741 7.741 7.746 -0.005 RESID 166 (V): N 119.434 119.434 118.130 1.304 RESID 166 (V): C 176.817 176.817 177.982 -1.165 RESID 166 (V): CA 66.848 66.848 65.600 1.248 RESID 166 (V): CB 29.370 29.370 31.090 -1.720 RESID 166 (V): H 7.342 7.342 7.855 -0.513 RESID 167 (S): N 110.775 110.775 116.660 -5.885 RESID 167 (S): C 176.737 176.737 176.857 -0.120 RESID 167 (S): CA 60.215 60.215 62.243 -2.028 RESID 167 (S): CB 61.654 61.654 62.391 -0.737 RESID 167 (S): H 8.099 8.099 8.344 -0.245 RESID 168 (R): N 122.916 122.916 120.932 1.984 RESID 168 (R): C 175.439 175.439 178.251 -2.812 RESID 168 (R): CA 60.615 60.615 57.903 2.712 RESID 168 (R): CB 28.011 28.011 29.747 -1.736 RESID 168 (R): H 6.596 6.596 8.002 -1.406 RESID 169 (I): N 118.335 118.335 120.340 -2.005 RESID 169 (I): C 177.779 177.779 177.702 0.077 RESID 169 (I): CA 64.131 64.131 65.298 -1.167 RESID 169 (I): CB 36.961 36.961 37.643 -0.682 RESID 169 (I): H 7.928 7.928 7.646 0.282 RESID 170 (A): N 119.271 119.271 121.302 -2.031 RESID 170 (A): C 179.195 179.195 179.227 -0.032 RESID 170 (A): CA 53.902 53.902 55.337 -1.435 RESID 170 (A): CB 16.824 16.824 17.842 -1.018 RESID 170 (A): H 7.672 7.672 8.313 -0.641 RESID 171 (A): N 120.393 120.393 121.596 -1.203 RESID 171 (A): C 180.833 180.833 179.423 1.410 RESID 171 (A): CA 54.142 54.142 54.617 -0.475 RESID 171 (A): CB 16.504 16.504 17.809 -1.305 RESID 171 (A): H 7.258 7.258 7.272 -0.014 RESID 172 (W): N 121.501 121.501 118.705 2.796 RESID 172 (W): C 179.350 179.350 178.393 0.957 RESID 172 (W): CA 57.019 57.019 59.023 -2.003 RESID 172 (W): CB 27.292 27.292 28.566 -1.274 RESID 172 (W): H 8.936 8.936 7.901 1.035 RESID 173 (M): N 117.211 117.211 119.383 -2.172 RESID 173 (M): C 176.158 176.158 178.156 -1.998 RESID 173 (M): CA 60.238 60.238 59.346 0.892 RESID 173 (M): CB 28.833 28.833 32.867 -4.034 RESID 173 (M): H 8.885 8.885 8.471 0.414 RESID 174 (A): N 120.901 120.901 120.810 0.091 RESID 174 (A): C 178.875 178.875 179.577 -0.702 RESID 174 (A): CA 54.861 54.861 55.633 -0.772 RESID 174 (A): CB 16.687 16.687 17.982 -1.295 RESID 174 (A): H 8.206 8.206 8.398 -0.192 RESID 175 (T): N 116.591 116.591 117.244 -0.653 RESID 175 (T): C 174.782 174.782 176.678 -1.896 RESID 175 (T): CA 66.209 66.209 67.055 -0.846 RESID 175 (T): CB 68.046 68.046 68.649 -0.603 RESID 175 (T): H 8.530 8.530 7.837 0.693 RESID 176 (Y): N 123.375 123.375 123.029 0.346 RESID 176 (Y): C 179.255 179.255 177.381 1.874 RESID 176 (Y): CA 62.373 62.373 61.875 0.498 RESID 176 (Y): CB 37.863 37.863 38.855 -0.993 RESID 176 (Y): H 8.822 8.822 8.353 0.469 RESID 177 (L): N 119.511 119.511 120.853 -1.342 RESID 177 (L): C 177.979 177.979 178.287 -0.308 RESID 177 (L): CA 58.457 58.457 58.509 -0.052 RESID 177 (L): CB 41.276 41.276 42.023 -0.747 RESID 177 (L): H 8.759 8.759 8.841 -0.082 RESID 178 (N): N 117.233 117.233 116.714 0.519 RESID 178 (N): C 176.021 176.021 176.800 -0.779 RESID 178 (N): CA 55.843 55.843 55.980 -0.137 RESID 178 (N): CB 38.103 38.103 38.535 -0.432 RESID 178 (N): H 8.333 8.333 8.027 0.306 RESID 179 (D): N 115.264 115.264 119.180 -3.916 RESID 179 (D): C 177.557 177.557 176.860 0.697 RESID 179 (D): CA 55.900 55.900 57.034 -1.134 RESID 179 (D): CB 39.279 39.279 41.343 -2.064 RESID 179 (D): H 8.451 8.451 7.974 0.477 RESID 180 (H): N 111.728 111.728 115.462 -3.734 RESID 180 (H): C 175.479 175.479 177.067 -1.588 RESID 180 (H): CA 55.421 55.421 56.401 -0.980 RESID 180 (H): CB 29.609 29.609 32.778 -3.169 RESID 180 (H): H 8.073 8.073 7.637 0.436 RESID 181 (L): N 116.833 116.833 122.100 -5.267 RESID 181 (L): C 176.160 176.160 178.444 -2.284 RESID 181 (L): CA 55.021 55.021 59.048 -4.027 RESID 181 (L): CB 41.756 41.756 42.098 -0.342 RESID 181 (L): H 7.183 7.183 7.808 -0.625 RESID 182 (E): N 121.364 121.364 118.715 2.649 RESID 182 (E): CA 61.014 61.014 61.739 -0.725 RESID 182 (E): CB 25.956 25.956 27.673 -1.717 RESID 182 (E): H 8.596 8.596 8.786 -0.190 RESID 184 (W): N 117.804 117.804 119.437 -1.633 RESID 184 (W): C 179.217 179.217 177.738 1.479 RESID 184 (W): CA 65.672 65.672 59.125 6.547 RESID 184 (W): CB 29.073 29.073 30.171 -1.098 RESID 184 (W): H 7.070 7.070 7.658 -0.588 RESID 185 (I): N 121.825 121.825 119.099 2.726 RESID 185 (I): C 178.655 178.655 178.414 0.241 RESID 185 (I): CA 65.272 65.272 64.968 0.304 RESID 185 (I): CB 35.945 35.945 37.881 -1.936 RESID 185 (I): H 8.396 8.396 8.313 0.083 RESID 186 (Q): N 116.489 116.489 116.396 0.093 RESID 186 (Q): C 179.035 179.035 176.398 2.637 RESID 186 (Q): CA 57.818 57.818 57.003 0.815 RESID 186 (Q): CB 26.813 26.813 27.614 -0.801 RESID 186 (Q): H 8.374 8.374 7.721 0.653 RESID 187 (E): N 118.764 118.764 118.086 0.678 RESID 187 (E): C 176.458 176.458 177.081 -0.623 RESID 187 (E): CA 57.019 57.019 56.595 0.424 RESID 187 (E): CB 28.411 28.411 31.763 -3.352 RESID 187 (E): H 7.515 7.515 7.594 -0.079 RESID 188 (N): N 116.561 116.561 117.007 -0.446 RESID 188 (N): C 173.620 173.620 174.546 -0.926 RESID 188 (N): CA 52.863 52.863 53.132 -0.269 RESID 188 (N): CB 36.721 36.721 40.321 -3.600 RESID 188 (N): H 7.092 7.092 8.011 -0.919 RESID 189 (G): N 104.897 104.897 105.103 -0.206 RESID 189 (G): C 175.658 175.658 172.957 2.701 RESID 189 (G): CA 44.792 44.792 44.541 0.251 RESID 189 (G): H 7.339 7.339 7.326 0.013 RESID 190 (G): N 108.292 108.292 109.739 -1.447 RESID 190 (G): C 173.021 173.021 174.827 -1.806 RESID 190 (G): CA 43.354 43.354 45.057 -1.703 RESID 190 (G): H 8.462 8.462 9.363 -0.901 RESID 191 (W): N 118.031 118.031 121.772 -3.741 RESID 191 (W): C 178.136 178.136 177.401 0.735 RESID 191 (W): CA 59.416 59.416 60.402 -0.986 RESID 191 (W): CB 28.650 28.650 28.891 -0.241 RESID 191 (W): H 8.673 8.673 8.450 0.223 RESID 192 (D): N 117.298 117.298 118.654 -1.356 RESID 192 (D): C 179.058 179.058 177.694 1.364 RESID 192 (D): CA 56.859 56.859 56.248 0.612 RESID 192 (D): CB 39.279 39.279 39.510 -0.231 RESID 192 (D): H 8.846 8.846 7.864 0.982 RESID 193 (T): N 116.061 116.061 115.194 0.867 RESID 193 (T): C 174.979 174.979 176.087 -1.108 RESID 193 (T): CA 65.649 65.649 64.635 1.014 RESID 193 (T): CB 67.327 67.327 68.442 -1.115 RESID 193 (T): H 7.431 7.431 7.397 0.034 RESID 194 (F): N 121.789 121.789 122.797 -1.008 RESID 194 (F): C 176.418 176.418 176.844 -0.426 RESID 194 (F): CA 61.014 61.014 61.060 -0.046 RESID 194 (F): CB 36.881 36.881 39.335 -2.454 RESID 194 (F): H 6.527 6.527 8.229 -1.702 RESID 195 (V): N 116.988 116.988 117.724 -0.736 RESID 195 (V): C 178.078 178.078 178.266 -0.188 RESID 195 (V): CA 65.752 65.752 66.589 -0.837 RESID 195 (V): CB 30.488 30.488 30.755 -0.267 RESID 195 (V): H 7.747 7.747 8.228 -0.481 RESID 196 (E): N 120.171 120.171 118.908 1.263 RESID 196 (E): C 177.976 177.976 178.128 -0.152 RESID 196 (E): CA 58.320 58.320 59.171 -0.851 RESID 196 (E): CB 28.673 28.673 29.110 -0.437 RESID 196 (E): H 7.497 7.497 7.976 -0.479 RESID 197 (L): N 117.210 117.210 113.699 3.511 RESID 197 (L): C 178.376 178.376 176.758 1.618 RESID 197 (L): CA 55.900 55.900 55.234 0.666 RESID 197 (L): CB 42.395 42.395 41.562 0.833 RESID 197 (L): H 7.626 7.626 7.276 0.350 RESID 198 (Y): N 115.681 115.681 120.458 -4.777 RESID 198 (Y): C 176.577 176.577 176.668 -0.091 RESID 198 (Y): CA 58.377 58.377 59.166 -0.789 RESID 198 (Y): CB 37.521 37.521 39.848 -2.327 RESID 198 (Y): H 8.081 8.081 7.538 0.543 RESID 199 (G): N 108.201 108.201 105.460 2.741 RESID 199 (G): C 173.640 173.640 175.125 -1.485 RESID 199 (G): CA 44.553 44.553 45.241 -0.688 RESID 199 (G): H 8.032 8.032 8.220 -0.188 RESID 200 (N): N 118.385 118.385 118.611 -0.226 RESID 200 (N): C 175.081 175.081 174.305 0.776 RESID 200 (N): CA 52.784 52.784 52.888 -0.104 RESID 200 (N): CB 37.441 37.441 39.417 -1.976 RESID 200 (N): H 8.300 8.300 7.972 0.328 N HA C CA CB H RESID 6 (Q): 3.525 ----- 0.327 -0.175 1.182 -0.161 RESID 7 (S): 1.579 ----- -0.368 -4.562 -0.881 -0.643 RESID 8 (N): -1.485 ----- 0.036 -2.763 -1.628 0.453 RESID 9 (R): -2.465 ----- -1.598 -1.292 1.081 -0.705 RESID 10 (E): -2.446 ----- 0.410 -3.727 -0.197 -0.454 RESID 11 (L): -0.818 ----- -0.692 -0.788 -1.488 0.166 RESID 12 (V): -1.585 ----- -2.191 -0.043 -0.231 -0.372 RESID 13 (V): 0.630 ----- 1.089 0.035 -2.168 0.337 RESID 14 (D): -1.965 ----- -0.868 0.268 1.081 -0.075 RESID 15 (F): -0.647 ----- 0.536 1.136 -0.760 -0.050 RESID 16 (L): -3.987 ----- -2.801 -0.807 -1.502 0.590 RESID 17 (S): -1.643 ----- 0.479 -0.177 -2.003 0.055 RESID 18 (Y): 2.465 ----- 1.318 -1.479 -2.100 0.084 RESID 19 (K): 1.435 ----- 1.318 -1.241 -3.877 0.883 RESID 20 (L): -1.804 ----- 1.881 1.077 -2.338 0.410 RESID 21 (S): 5.146 ----- 3.623 1.415 -0.700 0.679 RESID 22 (Q): 1.465 ----- 1.633 0.020 -2.499 0.030 RESID 23 (K): 0.073 ----- 0.779 -3.010 -3.107 -1.088 RESID 24 (G): -3.442 ----- 0.997 -0.710 ----- -0.420 RESID 25 (Y): 2.827 ----- 0.107 1.675 0.814 0.947 RESID 26 (S): -5.055 ----- -2.349 -1.483 -0.630 0.572 RESID 27 (W): 4.147 ----- -2.976 0.174 -0.108 0.955 RESID 28 (S): -0.762 ----- -2.681 5.889 -0.309 0.189 RESID 29 (Q): 0.639 ----- 1.326 -2.180 -0.572 -0.311 RESID 30 (F): -4.394 ----- 0.304 -2.817 -2.782 -0.866 RESID 87 (A): -0.481 ----- -0.940 -2.505 -1.718 -0.829 RESID 88 (A): 1.575 ----- -0.134 3.967 0.366 0.235 RESID 89 (V): 0.526 ----- 0.219 -4.234 -0.409 -0.156 RESID 90 (K): 1.964 ----- -2.726 -3.465 -2.805 0.167 RESID 91 (Q): -3.275 ----- -1.079 -0.786 -0.707 0.149 RESID 92 (A): -3.657 ----- -0.286 -1.023 -1.462 -0.390 RESID 93 (L): 1.809 ----- -0.280 0.518 0.071 0.298 RESID 94 (R): -2.225 ----- -0.101 0.082 -1.637 -0.097 RESID 95 (E): -3.440 ----- 0.604 -1.537 -1.359 -0.561 RESID 96 (A): 2.111 ----- 1.271 -0.719 -0.762 0.946 RESID 97 (G): 0.647 ----- 1.776 -1.546 ----- 0.730 RESID 98 (D): 0.097 ----- -0.124 -0.658 -2.366 -0.464 RESID 99 (E): 0.152 ----- 0.014 -5.599 -1.226 0.327 RESID 100 (F): 1.155 ----- 0.616 -4.055 0.870 0.070 RESID 101 (E): -3.743 ----- -1.746 -2.676 -1.251 -0.421 RESID 102 (L): -0.058 ----- ----- -1.556 -0.725 -0.458 RESID 103 (R): -2.268 ----- -0.084 0.674 0.477 -0.107 RESID 104 (Y): -0.364 ----- -2.246 -0.358 -2.408 0.176 RESID 105 (R): 0.521 ----- 1.338 1.014 -1.308 -1.440 RESID 106 (R): -1.076 ----- 1.109 1.224 -2.724 0.653 RESID 107 (A): 0.828 ----- -0.706 0.963 -0.163 -0.013 RESID 108 (F): 5.147 ----- 0.370 0.011 0.780 0.418 RESID 109 (S): -3.154 ----- 0.823 -2.076 -1.742 0.050 RESID 110 (D): -2.741 ----- -0.068 -1.406 -2.709 -0.296 RESID 111 (L): 0.870 ----- 0.299 -1.139 -1.136 -0.581 RESID 112 (T): -3.916 ----- -0.021 -1.641 -0.971 0.374 RESID 113 (S): -1.940 ----- -0.897 -1.222 -0.824 -0.213 RESID 114 (Q): -3.819 ----- -1.510 -1.838 -0.687 -0.551 RESID 115 (L): 0.089 ----- -1.129 -1.193 -0.196 -0.652 RESID 116 (H): 2.447 ----- -0.154 -0.456 -0.879 0.264 RESID 117 (I): 7.603 ----- 1.017 -1.277 1.374 0.436 RESID 118 (T): -2.395 ----- ----- -1.652 -5.393 0.171 RESID 120 (G): 1.497 ----- 7.085 -1.326 ----- 0.460 RESID 121 (T): -1.278 ----- 3.270 -0.469 -3.044 -0.664 RESID 122 (A): -1.250 ----- 0.669 -0.551 -1.565 0.522 RESID 123 (Y): 7.085 ----- -1.115 1.240 -1.588 1.067 RESID 124 (Q): -6.771 ----- -0.343 -0.771 -2.131 0.243 RESID 125 (S): -2.056 ----- 3.298 0.110 -1.535 -0.582 RESID 126 (F): -10.527 ----- -2.160 0.347 -1.559 -0.896 RESID 127 (E): 0.400 ----- -2.211 -1.649 -0.161 0.419 RESID 128 (Q): -4.463 ----- -0.292 -0.502 -1.459 -0.450 RESID 129 (V): -1.462 ----- -0.317 -1.123 -0.984 -0.462 RESID 130 (V): 0.109 ----- 0.084 -0.865 -0.827 -0.426 RESID 131 (N): -0.281 ----- 1.433 -1.974 -2.260 0.058 RESID 132 (E): -0.739 ----- -0.029 -0.993 -1.753 -0.226 RESID 133 (L): 0.145 ----- 0.137 -0.685 -1.833 0.154 RESID 134 (F): -3.950 ----- -0.739 -2.252 -0.096 -0.453 RESID 135 (R): 5.475 ----- 0.391 1.032 -2.526 -0.388 RESID 136 (D): 0.065 ----- -1.456 -0.909 -5.085 1.040 RESID 137 (G): -0.609 ----- -1.451 -1.823 ----- -0.885 RESID 138 (V): -2.273 ----- -0.829 0.290 1.308 -0.261 RESID 139 (N): -6.589 ----- -0.776 -0.169 -1.551 -1.589 RESID 140 (W): -8.701 ----- 0.222 0.550 -0.383 -0.544 RESID 141 (G): 0.599 ----- 1.717 0.472 ----- -0.558 RESID 142 (R): -0.856 ----- -0.541 0.153 -0.703 0.538 RESID 143 (I): 0.534 ----- 0.650 1.659 -2.366 -0.547 RESID 144 (V): 1.091 ----- -0.159 0.527 0.077 0.596 RESID 145 (A): -1.694 ----- -1.215 -0.809 -1.154 0.260 RESID 146 (F): -0.770 ----- 2.323 -0.748 -1.167 -0.043 RESID 147 (F): 2.498 ----- -0.274 -3.188 1.036 -0.450 RESID 148 (S): -1.914 ----- 1.181 0.807 -0.568 0.450 RESID 149 (F): 3.095 ----- -1.679 -2.138 -1.111 0.756 RESID 150 (G): -0.007 ----- 0.214 0.242 ----- 0.074 RESID 151 (G): -2.782 ----- -1.708 0.234 ----- 0.408 RESID 152 (A): -0.735 ----- -1.702 -0.601 -1.298 0.081 RESID 153 (L): -1.081 ----- 1.214 -1.078 -1.036 0.223 RESID 154 (C): -0.421 ----- 0.416 -2.420 -0.736 -0.535 RESID 155 (V): -3.655 ----- -2.743 -0.985 -0.068 0.495 RESID 156 (E): 0.693 ----- -0.967 3.066 -1.476 0.148 RESID 157 (S): -3.108 ----- -0.978 0.102 -2.333 -0.305 RESID 158 (V): -0.619 ----- -3.463 1.140 -1.433 -0.232 RESID 159 (D): 1.617 ----- 0.172 0.040 -1.000 0.014 RESID 160 (K): -2.430 ----- -0.629 -0.623 -2.486 0.108 RESID 161 (E): -3.724 ----- -0.890 -1.425 -2.818 -0.200 RESID 162 (M): 2.780 ----- -0.646 -4.613 -3.286 -0.086 RESID 163 (Q): 1.673 ----- 0.455 0.550 -1.068 0.550 RESID 164 (V): -3.698 ----- -2.041 -2.903 -1.165 -0.093 RESID 165 (L): -2.167 ----- -0.599 -2.373 -2.181 -0.005 RESID 166 (V): 1.304 ----- -1.165 1.248 -1.720 -0.513 RESID 167 (S): -5.885 ----- -0.120 -2.028 -0.737 -0.245 RESID 168 (R): 1.984 ----- -2.812 2.712 -1.736 -1.406 RESID 169 (I): -2.005 ----- 0.077 -1.167 -0.682 0.282 RESID 170 (A): -2.031 ----- -0.032 -1.435 -1.018 -0.641 RESID 171 (A): -1.203 ----- 1.410 -0.475 -1.305 -0.014 RESID 172 (W): 2.796 ----- 0.957 -2.003 -1.274 1.035 RESID 173 (M): -2.172 ----- -1.998 0.892 -4.034 0.414 RESID 174 (A): 0.091 ----- -0.702 -0.772 -1.295 -0.192 RESID 175 (T): -0.653 ----- -1.896 -0.846 -0.603 0.693 RESID 176 (Y): 0.346 ----- 1.874 0.498 -0.993 0.469 RESID 177 (L): -1.342 ----- -0.308 -0.052 -0.747 -0.082 RESID 178 (N): 0.519 ----- -0.779 -0.137 -0.432 0.306 RESID 179 (D): -3.916 ----- 0.697 -1.134 -2.064 0.477 RESID 180 (H): -3.734 ----- -1.588 -0.980 -3.169 0.436 RESID 181 (L): -5.267 ----- -2.284 -4.027 -0.342 -0.625 RESID 182 (E): 2.649 ----- ----- -0.725 -1.717 -0.190 RESID 184 (W): -1.633 ----- 1.479 6.547 -1.098 -0.588 RESID 185 (I): 2.726 ----- 0.241 0.304 -1.936 0.083 RESID 186 (Q): 0.093 ----- 2.637 0.815 -0.801 0.653 RESID 187 (E): 0.678 ----- -0.623 0.424 -3.352 -0.079 RESID 188 (N): -0.446 ----- -0.926 -0.269 -3.600 -0.919 RESID 189 (G): -0.206 ----- 2.701 0.251 ----- 0.013 RESID 190 (G): -1.447 ----- -1.806 -1.703 ----- -0.901 RESID 191 (W): -3.741 ----- 0.735 -0.986 -0.241 0.223 RESID 192 (D): -1.356 ----- 1.364 0.612 -0.231 0.982 RESID 193 (T): 0.867 ----- -1.108 1.014 -1.115 0.034 RESID 194 (F): -1.008 ----- -0.426 -0.046 -2.454 -1.702 RESID 195 (V): -0.736 ----- -0.188 -0.837 -0.267 -0.481 RESID 196 (E): 1.263 ----- -0.152 -0.851 -0.437 -0.479 RESID 197 (L): 3.511 ----- 1.618 0.666 0.833 0.350 RESID 198 (Y): -4.777 ----- -0.091 -0.789 -2.327 0.543 RESID 199 (G): 2.741 ----- -1.485 -0.688 ----- -0.188 RESID 200 (N): -0.226 ----- 0.776 -0.104 -1.976 0.328 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 138 Average Difference: 0.710 +/- 2.813 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: 1.502 ppm Count: 135 Average Difference: 0.119 +/- 1.502 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 138 Average Difference: 0.621 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 128 Average Difference: 1.255 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 138 Average Difference: 0.038 +/- 0.552 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.525 -5.354 RESID 5 (S): C 174.320 174.320 174.591 -0.271 RESID 5 (S): CA 57.898 57.898 58.659 -0.761 RESID 5 (S): CB 62.533 62.533 63.478 -0.945 RESID 5 (S): H 8.224 8.224 8.611 -0.387 RESID 6 (Q): N 122.369 122.369 119.143 3.226 RESID 6 (Q): C 176.418 176.418 176.235 0.183 RESID 6 (Q): CA 55.900 55.900 56.057 -0.157 RESID 6 (Q): CB 28.810 28.810 27.278 1.532 RESID 6 (Q): H 8.337 8.337 8.612 -0.275 RESID 7 (S): N 116.584 116.584 115.565 1.019 RESID 7 (S): C 175.859 175.859 175.889 -0.030 RESID 7 (S): CA 56.260 56.260 61.020 -4.760 RESID 7 (S): CB 61.916 61.916 62.935 -1.019 RESID 7 (S): H 8.221 8.221 9.013 -0.792 RESID 8 (N): N 119.373 119.373 120.616 -1.243 RESID 8 (N): C 177.259 177.259 177.240 0.019 RESID 8 (N): CA 53.207 53.207 56.041 -2.834 RESID 8 (N): CB 36.664 36.664 38.266 -1.602 RESID 8 (N): H 8.375 8.375 7.950 0.425 RESID 9 (R): N 119.039 119.039 121.262 -2.223 RESID 9 (R): C 176.977 176.977 178.585 -1.608 RESID 9 (R): CA 58.006 58.006 59.122 -1.116 RESID 9 (R): CB 31.310 31.310 30.073 1.237 RESID 9 (R): H 7.815 7.815 8.517 -0.702 RESID 10 (E): N 117.158 117.158 119.983 -2.825 RESID 10 (E): C 179.475 179.475 178.964 0.511 RESID 10 (E): CA 55.497 55.497 59.253 -3.756 RESID 10 (E): CB 28.993 28.993 29.106 -0.113 RESID 10 (E): H 7.949 7.949 8.055 -0.106 RESID 11 (L): N 119.880 119.880 120.674 -0.794 RESID 11 (L): C 178.096 178.096 178.779 -0.683 RESID 11 (L): CA 57.201 57.201 57.960 -0.759 RESID 11 (L): CB 39.918 39.918 41.349 -1.431 RESID 11 (L): H 7.807 7.807 7.744 0.063 RESID 12 (V): N 117.702 117.702 119.002 -1.300 RESID 12 (V): C 176.377 176.377 178.457 -2.080 RESID 12 (V): CA 67.088 67.088 66.873 0.215 RESID 12 (V): CB 30.968 30.968 31.091 -0.123 RESID 12 (V): H 7.690 7.690 8.034 -0.344 RESID 13 (V): N 116.258 116.258 116.061 0.197 RESID 13 (V): C 178.416 178.416 177.341 1.075 RESID 13 (V): CA 65.912 65.912 65.975 -0.063 RESID 13 (V): CB 28.593 28.593 30.834 -2.241 RESID 13 (V): H 8.225 8.225 7.901 0.324 RESID 14 (D): N 120.362 120.362 122.101 -1.739 RESID 14 (D): C 177.040 177.040 177.790 -0.750 RESID 14 (D): CA 57.978 57.978 57.640 0.338 RESID 14 (D): CB 42.258 42.258 41.194 1.064 RESID 14 (D): H 7.967 7.967 8.234 -0.267 RESID 15 (F): N 119.747 119.747 120.497 -0.750 RESID 15 (F): C 177.876 177.876 177.273 0.603 RESID 15 (F): CA 62.475 62.475 61.467 1.008 RESID 15 (F): CB 38.582 38.582 39.122 -0.540 RESID 15 (F): H 8.308 8.308 8.326 -0.018 RESID 16 (L): N 116.203 116.203 119.599 -3.396 RESID 16 (L): C 175.618 175.618 178.483 -2.865 RESID 16 (L): CA 57.578 57.578 58.243 -0.665 RESID 16 (L): CB 40.340 40.340 41.799 -1.459 RESID 16 (L): H 8.718 8.718 7.978 0.740 RESID 17 (S): N 113.607 113.607 115.562 -1.955 RESID 17 (S): C 176.980 176.980 176.496 0.484 RESID 17 (S): CA 62.150 62.150 62.319 -0.169 RESID 17 (S): CB 60.854 60.854 62.812 -1.958 RESID 17 (S): H 8.338 8.338 8.179 0.159 RESID 18 (Y): N 124.591 124.591 122.603 1.988 RESID 18 (Y): C 177.996 177.996 176.929 1.067 RESID 18 (Y): CA 59.279 59.279 60.898 -1.619 RESID 18 (Y): CB 36.345 36.345 38.412 -2.067 RESID 18 (Y): H 8.228 8.228 8.348 -0.120 RESID 19 (K): N 119.761 119.761 118.103 1.658 RESID 19 (K): C 179.841 179.841 178.547 1.294 RESID 19 (K): CA 56.083 56.083 57.590 -1.506 RESID 19 (K): CB 28.650 28.650 32.434 -3.784 RESID 19 (K): H 8.230 8.230 7.354 0.876 RESID 20 (L): N 118.077 118.077 119.776 -1.699 RESID 20 (L): C 179.654 179.654 177.537 2.117 RESID 20 (L): CA 57.978 57.978 56.789 1.189 RESID 20 (L): CB 39.438 39.438 41.877 -2.439 RESID 20 (L): H 8.534 8.534 8.099 0.435 RESID 21 (S): N 117.073 117.073 111.291 5.782 RESID 21 (S): C 178.204 178.204 174.124 4.080 RESID 21 (S): CA 60.375 60.375 58.079 2.296 RESID 21 (S): CB 61.836 61.836 62.001 -0.165 RESID 21 (S): H 8.239 8.239 7.481 0.758 RESID 22 (Q): N 122.767 122.767 121.053 1.714 RESID 22 (Q): C 176.997 176.997 175.927 1.070 RESID 22 (Q): CA 57.578 57.578 57.287 0.291 RESID 22 (Q): CB 27.132 27.132 29.614 -2.482 RESID 22 (Q): H 7.632 7.632 7.513 0.119 RESID 23 (K): N 116.016 116.016 116.569 -0.553 RESID 23 (K): C 175.419 175.419 174.854 0.565 RESID 23 (K): CA 52.943 52.943 56.177 -3.234 RESID 23 (K): CB 31.048 31.048 34.324 -3.276 RESID 23 (K): H 7.167 7.167 8.279 -1.112 RESID 24 (G): N 105.329 105.329 108.758 -3.429 RESID 24 (G): C 173.680 173.680 172.486 1.194 RESID 24 (G): CA 44.313 44.313 45.310 -0.997 RESID 24 (G): H 7.504 7.504 8.276 -0.772 RESID 25 (Y): N 119.528 119.528 115.712 3.816 RESID 25 (Y): C 174.779 174.779 174.214 0.565 RESID 25 (Y): CA 57.761 57.761 55.433 2.328 RESID 25 (Y): CB 39.301 39.301 39.049 0.252 RESID 25 (Y): H 7.817 7.817 7.256 0.561 RESID 26 (S): N 115.815 115.815 120.915 -5.100 RESID 26 (S): C 173.860 173.860 175.785 -1.925 RESID 26 (S): CA 56.083 56.083 57.312 -1.229 RESID 26 (S): CB 63.275 63.275 63.742 -0.467 RESID 26 (S): H 8.475 8.475 7.837 0.638 RESID 27 (W): N 126.476 126.476 122.004 4.472 RESID 27 (W): C 174.141 174.141 177.113 -2.972 RESID 27 (W): CA 58.400 58.400 58.528 -0.128 RESID 27 (W): CB 29.210 29.210 29.155 0.055 RESID 27 (W): H 8.720 8.720 7.743 0.977 RESID 28 (S): N 114.011 114.011 114.460 -0.449 RESID 28 (S): C 172.859 172.859 175.324 -2.465 RESID 28 (S): CA 66.186 66.186 60.204 5.982 RESID 28 (S): CB 61.996 61.996 62.351 -0.355 RESID 28 (S): H 8.034 8.034 7.698 0.336 RESID 29 (Q): N 120.138 120.138 120.128 0.010 RESID 29 (Q): C 177.250 177.250 177.008 0.242 RESID 29 (Q): CA 55.170 55.170 57.684 -2.514 RESID 29 (Q): CB 28.339 28.339 29.216 -0.877 RESID 29 (Q): H 7.323 7.323 7.416 -0.093 RESID 30 (F): N 113.775 113.775 118.629 -4.854 RESID 30 (F): C 176.814 176.814 176.617 0.197 RESID 30 (F): CA 56.163 56.163 59.770 -3.607 RESID 30 (F): CB 37.840 37.840 39.660 -1.819 RESID 30 (F): H 6.778 6.778 7.413 -0.635 RESID 87 (A): N 124.732 124.732 124.709 0.023 RESID 87 (A): C 175.941 175.941 177.241 -1.300 RESID 87 (A): CA 49.850 49.850 52.225 -2.375 RESID 87 (A): CB 17.566 17.566 19.367 -1.801 RESID 87 (A): H 8.079 8.079 8.744 -0.665 RESID 88 (A): N 121.664 121.664 120.714 0.950 RESID 88 (A): C 177.523 177.523 177.975 -0.452 RESID 88 (A): CA 56.151 56.151 52.349 3.802 RESID 88 (A): CB 17.463 17.463 17.181 0.282 RESID 88 (A): H 7.951 7.951 7.635 0.316 RESID 89 (V): N 119.415 119.415 119.000 0.415 RESID 89 (V): C 176.857 176.857 176.625 0.232 RESID 89 (V): CA 61.836 61.836 66.159 -4.323 RESID 89 (V): CB 31.071 31.071 31.504 -0.433 RESID 89 (V): H 8.161 8.161 8.280 -0.119 RESID 90 (K): N 121.221 121.221 118.216 3.005 RESID 90 (K): C 175.559 175.559 178.363 -2.804 RESID 90 (K): CA 56.083 56.083 59.649 -3.566 RESID 90 (K): CB 28.913 28.913 31.911 -2.998 RESID 90 (K): H 8.529 8.529 8.228 0.301 RESID 91 (Q): N 115.879 115.879 118.933 -3.054 RESID 91 (Q): C 176.950 176.950 178.117 -1.167 RESID 91 (Q): CA 57.921 57.921 58.276 -0.355 RESID 91 (Q): CB 27.235 27.235 28.204 -0.969 RESID 91 (Q): H 7.973 7.973 7.456 0.517 RESID 92 (A): N 119.538 119.538 123.252 -3.714 RESID 92 (A): C 179.537 179.537 179.918 -0.381 RESID 92 (A): CA 54.245 54.245 55.356 -1.111 RESID 92 (A): CB 16.767 16.767 18.416 -1.649 RESID 92 (A): H 7.661 7.661 8.068 -0.407 RESID 93 (L): N 120.236 120.236 118.559 1.677 RESID 93 (L): C 179.075 179.075 179.311 -0.236 RESID 93 (L): CA 57.787 57.787 57.431 0.356 RESID 93 (L): CB 40.557 40.557 40.623 -0.066 RESID 93 (L): H 8.544 8.544 8.433 0.111 RESID 94 (R): N 118.361 118.361 120.279 -1.918 RESID 94 (R): C 178.396 178.396 178.528 -0.132 RESID 94 (R): CA 59.736 59.736 59.682 0.054 RESID 94 (R): CB 28.091 28.091 29.701 -1.609 RESID 94 (R): H 8.057 8.057 8.022 0.035 RESID 95 (E): N 115.851 115.851 119.170 -3.319 RESID 95 (E): C 179.794 179.794 179.056 0.738 RESID 95 (E): CA 58.217 58.217 59.649 -1.432 RESID 95 (E): CB 28.091 28.091 29.291 -1.200 RESID 95 (E): H 7.737 7.737 7.871 -0.134 RESID 96 (A): N 122.958 122.958 121.199 1.759 RESID 96 (A): C 181.313 181.313 180.122 1.191 RESID 96 (A): CA 54.302 54.302 55.154 -0.853 RESID 96 (A): CB 17.703 17.703 18.400 -0.697 RESID 96 (A): H 8.824 8.824 7.784 1.040 RESID 97 (G): N 108.363 108.363 107.071 1.292 RESID 97 (G): C 178.177 178.177 176.274 1.903 RESID 97 (G): CA 45.991 45.991 47.416 -1.425 RESID 97 (G): H 9.088 9.088 8.426 0.662 RESID 98 (D): N 122.197 122.197 122.163 0.034 RESID 98 (D): C 178.715 178.715 178.668 0.047 RESID 98 (D): CA 57.019 57.019 57.339 -0.320 RESID 98 (D): CB 38.479 38.479 40.880 -2.401 RESID 98 (D): H 8.102 8.102 8.253 -0.151 RESID 99 (E): N 120.103 120.103 119.679 0.424 RESID 99 (E): C 179.513 179.513 179.413 0.100 RESID 99 (E): CA 53.752 53.752 59.315 -5.563 RESID 99 (E): CB 28.491 28.491 29.593 -1.102 RESID 99 (E): H 8.115 8.115 7.988 0.127 RESID 100 (F): N 120.218 120.218 118.634 1.584 RESID 100 (F): C 178.618 178.618 177.485 1.133 RESID 100 (F): CA 57.460 57.460 61.166 -3.706 RESID 100 (F): CB 40.336 40.336 39.174 1.162 RESID 100 (F): H 8.535 8.535 8.186 0.349 RESID 101 (E): N 117.531 117.531 121.103 -3.572 RESID 101 (E): C 177.339 177.339 178.991 -1.652 RESID 101 (E): CA 57.601 57.601 59.989 -2.388 RESID 101 (E): CB 28.593 28.593 29.795 -1.202 RESID 101 (E): H 8.032 8.032 8.139 -0.107 RESID 102 (L): N 116.641 116.641 115.935 0.706 RESID 102 (L): CA 56.588 56.588 57.890 -1.302 RESID 102 (L): CB 40.773 40.773 41.616 -0.843 RESID 102 (L): H 7.369 7.369 7.874 -0.505 RESID 103 (R): N 115.854 115.854 118.192 -2.338 RESID 103 (R): C 177.605 177.605 177.862 -0.257 RESID 103 (R): CA 58.987 58.987 58.429 0.558 RESID 103 (R): CB 31.150 31.150 31.052 0.098 RESID 103 (R): H 7.472 7.472 7.518 -0.046 RESID 104 (Y): N 119.078 119.078 119.132 -0.054 RESID 104 (Y): C 174.962 174.962 177.407 -2.445 RESID 104 (Y): CA 60.841 60.841 58.398 2.443 RESID 104 (Y): CB 36.628 36.628 38.452 -1.823 RESID 104 (Y): H 7.904 7.904 7.853 0.051 RESID 105 (R): N 119.378 119.378 118.555 0.823 RESID 105 (R): C 178.395 178.395 177.225 1.170 RESID 105 (R): CA 57.921 57.921 56.779 1.142 RESID 105 (R): CB 27.794 27.794 28.952 -1.158 RESID 105 (R): H 7.195 7.195 8.266 -1.071 RESID 106 (R): N 118.875 118.875 119.722 -0.847 RESID 106 (R): C 177.257 177.257 176.200 1.057 RESID 106 (R): CA 56.915 56.915 55.747 1.168 RESID 106 (R): CB 27.554 27.554 30.381 -2.827 RESID 106 (R): H 8.452 8.452 7.776 0.676 RESID 107 (A): N 121.864 121.864 121.043 0.821 RESID 107 (A): C 175.701 175.701 176.545 -0.844 RESID 107 (A): CA 54.644 54.644 53.819 0.825 RESID 107 (A): CB 17.063 17.063 17.114 -0.052 RESID 107 (A): H 7.839 7.839 7.928 -0.089 RESID 108 (F): N 121.984 121.984 116.360 5.624 RESID 108 (F): C 174.982 174.982 175.639 -0.657 RESID 108 (F): CA 57.042 57.042 57.329 -0.287 RESID 108 (F): CB 39.838 39.838 39.620 0.218 RESID 108 (F): H 8.392 8.392 8.149 0.243 RESID 109 (S): N 114.585 114.585 116.537 -1.952 RESID 109 (S): C 175.421 175.421 175.486 -0.065 RESID 109 (S): CA 55.044 55.044 56.787 -1.743 RESID 109 (S): CB 63.241 63.241 64.807 -1.566 RESID 109 (S): H 7.810 7.810 7.691 0.119 RESID 110 (D): N 119.725 119.725 123.172 -3.447 RESID 110 (D): C 178.196 178.196 177.873 0.323 RESID 110 (D): CA 55.980 55.980 57.789 -1.810 RESID 110 (D): CB 37.840 37.840 40.036 -2.196 RESID 110 (D): H 8.380 8.380 8.658 -0.278 RESID 111 (L): N 120.827 120.827 119.537 1.290 RESID 111 (L): C 178.804 178.804 178.657 0.147 RESID 111 (L): CA 57.099 57.099 58.023 -0.923 RESID 111 (L): CB 40.797 40.797 41.684 -0.887 RESID 111 (L): H 7.783 7.783 7.842 -0.059 RESID 112 (T): N 109.101 109.101 112.799 -3.698 RESID 112 (T): C 177.157 177.157 177.209 -0.052 RESID 112 (T): CA 64.690 64.690 66.232 -1.542 RESID 112 (T): CB 67.407 67.407 68.158 -0.751 RESID 112 (T): H 8.331 8.331 7.863 0.468 RESID 113 (S): N 115.811 115.811 117.678 -1.867 RESID 113 (S): C 175.319 175.319 176.150 -0.831 RESID 113 (S): CA 59.736 59.736 60.938 -1.202 RESID 113 (S): CB 62.213 62.213 62.978 -0.765 RESID 113 (S): H 7.645 7.645 7.789 -0.144 RESID 114 (Q): N 118.421 118.421 121.752 -3.331 RESID 114 (Q): C 175.978 175.978 177.356 -1.378 RESID 114 (Q): CA 56.459 56.459 58.106 -1.647 RESID 114 (Q): CB 28.011 28.011 28.617 -0.606 RESID 114 (Q): H 7.614 7.614 7.864 -0.250 RESID 115 (L): N 118.236 118.236 118.122 0.114 RESID 115 (L): C 176.198 176.198 177.187 -0.989 RESID 115 (L): CA 54.804 54.804 55.707 -0.903 RESID 115 (L): CB 42.555 42.555 42.837 -0.282 RESID 115 (L): H 7.383 7.383 8.056 -0.673 RESID 116 (H): N 119.694 119.694 117.064 2.630 RESID 116 (H): C 174.122 174.122 174.228 -0.106 RESID 116 (H): CA 56.379 56.379 56.887 -0.508 RESID 116 (H): CB 28.251 28.251 29.289 -1.038 RESID 116 (H): H 8.158 8.158 8.012 0.146 RESID 117 (I): N 122.347 122.347 115.277 7.070 RESID 117 (I): C 176.377 176.377 175.303 1.074 RESID 117 (I): CA 60.717 60.717 61.732 -1.015 RESID 117 (I): CB 37.224 37.224 36.147 1.077 RESID 117 (I): H 8.658 8.658 7.914 0.744 RESID 118 (T): N 115.798 115.798 119.814 -4.016 RESID 118 (T): CA 57.921 57.921 60.062 -2.141 RESID 118 (T): CB 63.434 63.434 68.867 -5.433 RESID 118 (T): H 8.227 8.227 8.148 0.079 RESID 120 (G): N 109.574 109.574 108.301 1.273 RESID 120 (G): C 180.495 180.495 173.707 6.788 RESID 120 (G): CA 44.393 44.393 45.865 -1.472 RESID 120 (G): H 8.429 8.429 8.172 0.257 RESID 121 (T): N 113.419 113.419 114.633 -1.214 RESID 121 (T): C 178.096 178.096 175.100 2.996 RESID 121 (T): CA 62.041 62.041 62.781 -0.739 RESID 121 (T): CB 63.994 63.994 67.251 -3.257 RESID 121 (T): H 7.774 7.774 8.460 -0.686 RESID 122 (A): N 121.876 121.876 123.434 -1.558 RESID 122 (A): C 177.397 177.397 176.857 0.540 RESID 122 (A): CA 52.624 52.624 53.323 -0.699 RESID 122 (A): CB 18.525 18.525 20.294 -1.769 RESID 122 (A): H 7.944 7.944 7.753 0.191 RESID 123 (Y): N 120.931 120.931 113.387 7.544 RESID 123 (Y): C 176.060 176.060 176.820 -0.760 RESID 123 (Y): CA 60.055 60.055 58.815 1.240 RESID 123 (Y): CB 36.482 36.482 38.240 -1.758 RESID 123 (Y): H 8.748 8.748 7.984 0.764 RESID 124 (Q): N 115.002 115.002 121.483 -6.481 RESID 124 (Q): C 178.098 178.098 178.239 -0.141 RESID 124 (Q): CA 58.640 58.640 59.179 -0.539 RESID 124 (Q): CB 26.516 26.516 28.384 -1.868 RESID 124 (Q): H 8.454 8.454 7.684 0.770 RESID 125 (S): N 114.135 114.135 115.456 -1.321 RESID 125 (S): C 179.557 179.557 176.138 3.419 RESID 125 (S): CA 61.357 61.357 61.315 0.042 RESID 125 (S): CB 61.357 61.357 62.705 -1.348 RESID 125 (S): H 7.283 7.283 7.677 -0.394 RESID 126 (F): N 113.327 113.327 123.806 -10.479 RESID 126 (F): C 174.879 174.879 176.938 -2.059 RESID 126 (F): CA 61.117 61.117 60.956 0.161 RESID 126 (F): CB 37.703 37.703 39.027 -1.324 RESID 126 (F): H 6.606 6.606 8.122 -1.516 RESID 127 (E): N 119.398 119.398 118.915 0.483 RESID 127 (E): C 176.857 176.857 178.945 -2.088 RESID 127 (E): CA 58.058 58.058 59.835 -1.777 RESID 127 (E): CB 28.890 28.890 29.122 -0.232 RESID 127 (E): H 8.546 8.546 7.974 0.572 RESID 128 (Q): N 114.754 114.754 119.404 -4.650 RESID 128 (Q): C 178.356 178.356 178.754 -0.398 RESID 128 (Q): CA 58.080 58.080 58.611 -0.531 RESID 128 (Q): CB 26.995 26.995 28.484 -1.489 RESID 128 (Q): H 7.525 7.525 8.168 -0.643 RESID 129 (V): N 118.194 118.194 119.344 -1.150 RESID 129 (V): C 177.756 177.756 178.824 -1.068 RESID 129 (V): CA 65.090 65.090 66.273 -1.183 RESID 129 (V): CB 30.249 30.249 31.572 -1.323 RESID 129 (V): H 7.036 7.036 7.916 -0.880 RESID 130 (V): N 119.459 119.459 119.992 -0.533 RESID 130 (V): C 177.714 177.714 178.076 -0.362 RESID 130 (V): CA 65.409 65.409 66.227 -0.818 RESID 130 (V): CB 29.472 29.472 30.573 -1.101 RESID 130 (V): H 7.831 7.831 8.388 -0.557 RESID 131 (N): N 117.212 117.212 117.519 -0.307 RESID 131 (N): C 178.775 178.775 176.999 1.776 RESID 131 (N): CA 54.644 54.644 56.451 -1.807 RESID 131 (N): CB 36.265 36.265 38.579 -2.314 RESID 131 (N): H 8.374 8.374 8.657 -0.283 RESID 132 (E): N 118.393 118.393 119.943 -1.550 RESID 132 (E): C 179.097 179.097 177.929 1.168 RESID 132 (E): CA 57.978 57.978 58.744 -0.766 RESID 132 (E): CB 27.372 27.372 29.298 -1.926 RESID 132 (E): H 7.226 7.226 7.551 -0.325 RESID 133 (L): N 120.835 120.835 118.332 2.503 RESID 133 (L): C 178.016 178.016 177.829 0.187 RESID 133 (L): CA 56.802 56.802 57.250 -0.448 RESID 133 (L): CB 39.781 39.781 41.536 -1.756 RESID 133 (L): H 7.467 7.467 7.304 0.163 RESID 134 (F): N 112.847 112.847 117.575 -4.728 RESID 134 (F): C 176.258 176.258 177.435 -1.177 RESID 134 (F): CA 56.539 56.539 60.295 -3.756 RESID 134 (F): CB 37.863 37.863 38.314 -0.451 RESID 134 (F): H 6.926 6.926 7.179 -0.253 RESID 135 (R): N 123.664 123.664 117.652 6.012 RESID 135 (R): C 176.957 176.957 176.710 0.247 RESID 135 (R): CA 58.937 58.937 58.373 0.564 RESID 135 (R): CB 28.011 28.011 30.296 -2.285 RESID 135 (R): H 7.144 7.144 7.876 -0.732 RESID 136 (D): N 116.448 116.448 115.801 0.647 RESID 136 (D): C 175.339 175.339 176.814 -1.475 RESID 136 (D): CA 53.343 53.343 54.334 -0.991 RESID 136 (D): CB 39.598 39.598 44.556 -4.958 RESID 136 (D): H 8.607 8.607 7.430 1.177 RESID 137 (G): N 108.506 108.506 108.877 -0.371 RESID 137 (G): C 172.324 172.324 173.783 -1.459 RESID 137 (G): CA 42.795 42.795 44.588 -1.793 RESID 137 (G): H 7.468 7.468 8.233 -0.765 RESID 138 (V): N 120.519 120.519 123.235 -2.716 RESID 138 (V): C 174.160 174.160 174.712 -0.552 RESID 138 (V): CA 61.893 61.893 61.183 0.710 RESID 138 (V): CB 30.808 30.808 29.476 1.332 RESID 138 (V): H 8.181 8.181 8.359 -0.178 RESID 139 (N): N 115.573 115.573 121.828 -6.255 RESID 139 (N): C 174.959 174.959 175.725 -0.766 RESID 139 (N): CA 51.025 51.025 51.291 -0.266 RESID 139 (N): CB 38.639 38.639 39.262 -0.623 RESID 139 (N): H 6.261 6.261 7.577 -1.316 RESID 140 (W): N 118.231 118.231 126.473 -8.242 RESID 140 (W): C 177.976 177.976 177.195 0.781 RESID 140 (W): CA 60.135 60.135 59.034 1.101 RESID 140 (W): CB 29.609 29.609 29.658 -0.049 RESID 140 (W): H 8.413 8.413 8.880 -0.467 RESID 141 (G): N 106.238 106.238 106.134 0.104 RESID 141 (G): C 177.297 177.297 175.060 2.237 RESID 141 (G): CA 46.471 46.471 45.666 0.805 RESID 141 (G): H 8.494 8.494 8.794 -0.300 RESID 142 (R): N 121.156 121.156 122.200 -1.044 RESID 142 (R): C 177.457 177.457 177.854 -0.397 RESID 142 (R): CA 57.498 57.498 57.622 -0.124 RESID 142 (R): CB 29.609 29.609 30.456 -0.847 RESID 142 (R): H 8.104 8.104 7.877 0.227 RESID 143 (I): N 120.888 120.888 120.171 0.717 RESID 143 (I): C 177.756 177.756 176.836 0.920 RESID 143 (I): CA 65.889 65.889 64.382 1.507 RESID 143 (I): CB 35.603 35.603 37.919 -2.316 RESID 143 (I): H 7.696 7.696 7.945 -0.249 RESID 144 (V): N 120.958 120.958 118.495 2.463 RESID 144 (V): C 177.557 177.557 177.590 -0.033 RESID 144 (V): CA 67.088 67.088 65.896 1.192 RESID 144 (V): CB 30.089 30.089 30.370 -0.281 RESID 144 (V): H 8.229 8.229 7.438 0.791 RESID 145 (A): N 121.229 121.229 122.662 -1.433 RESID 145 (A): C 177.999 177.999 178.901 -0.902 RESID 145 (A): CA 54.062 54.062 54.797 -0.735 RESID 145 (A): CB 16.983 16.983 18.041 -1.058 RESID 145 (A): H 7.579 7.579 7.450 0.129 RESID 146 (F): N 119.338 119.338 119.964 -0.626 RESID 146 (F): C 179.432 179.432 177.079 2.353 RESID 146 (F): CA 61.169 61.169 61.354 -0.185 RESID 146 (F): CB 37.863 37.863 38.895 -1.032 RESID 146 (F): H 7.985 7.985 8.027 -0.042 RESID 147 (F): N 119.900 119.900 117.603 2.297 RESID 147 (F): C 177.399 177.399 177.760 -0.361 RESID 147 (F): CA 59.119 59.119 61.236 -2.117 RESID 147 (F): CB 39.438 39.438 37.900 1.538 RESID 147 (F): H 7.824 7.824 8.177 -0.353 RESID 148 (S): N 114.725 114.725 116.448 -1.723 RESID 148 (S): C 177.357 177.357 176.674 0.683 RESID 148 (S): CA 63.115 63.115 62.282 0.833 RESID 148 (S): CB 61.893 61.893 62.399 -0.506 RESID 148 (S): H 8.423 8.423 8.079 0.344 RESID 149 (F): N 124.361 124.361 121.811 2.550 RESID 149 (F): C 176.338 176.338 178.281 -1.943 RESID 149 (F): CA 59.336 59.336 61.300 -1.964 RESID 149 (F): CB 37.281 37.281 38.467 -1.186 RESID 149 (F): H 9.097 9.097 8.329 0.768 RESID 150 (G): N 105.935 105.935 106.173 -0.238 RESID 150 (G): C 176.398 176.398 176.313 0.085 RESID 150 (G): CA 47.030 47.030 46.798 0.232 RESID 150 (G): H 7.937 7.937 7.940 -0.003 RESID 151 (G): N 107.449 107.449 110.247 -2.798 RESID 151 (G): C 174.300 174.300 175.987 -1.687 RESID 151 (G): CA 46.950 46.950 46.766 0.184 RESID 151 (G): H 8.803 8.803 8.668 0.135 RESID 152 (A): N 124.384 124.384 125.137 -0.753 RESID 152 (A): C 177.636 177.636 179.416 -1.780 RESID 152 (A): CA 54.142 54.142 54.815 -0.673 RESID 152 (A): CB 17.063 17.063 18.515 -1.452 RESID 152 (A): H 8.232 8.232 8.434 -0.202 RESID 153 (L): N 118.871 118.871 119.969 -1.098 RESID 153 (L): C 179.937 179.937 178.715 1.222 RESID 153 (L): CA 56.588 56.588 57.648 -1.060 RESID 153 (L): CB 40.660 40.660 41.802 -1.142 RESID 153 (L): H 8.159 8.159 7.985 0.174 RESID 154 (C): N 118.554 118.554 119.000 -0.446 RESID 154 (C): C 177.332 177.332 176.932 0.400 RESID 154 (C): CA 60.296 60.296 62.716 -2.420 RESID 154 (C): CB 25.237 25.237 26.114 -0.877 RESID 154 (C): H 8.049 8.049 8.513 -0.464 RESID 155 (V): N 118.474 118.474 122.074 -3.600 RESID 155 (V): C 175.723 175.723 178.482 -2.759 RESID 155 (V): CA 66.129 66.129 67.059 -0.930 RESID 155 (V): CB 30.728 30.728 30.792 -0.064 RESID 155 (V): H 8.016 8.016 7.534 0.482 RESID 156 (E): N 119.114 119.114 118.452 0.662 RESID 156 (E): C 178.036 178.036 179.021 -0.985 RESID 156 (E): CA 61.278 61.278 58.164 3.114 RESID 156 (E): CB 27.452 27.452 28.939 -1.487 RESID 156 (E): H 8.025 8.025 7.911 0.114 RESID 157 (S): N 113.391 113.391 116.510 -3.119 RESID 157 (S): C 175.299 175.299 176.205 -0.906 RESID 157 (S): CA 62.373 62.373 62.334 0.039 RESID 157 (S): CB 60.854 60.854 63.262 -2.408 RESID 157 (S): H 7.629 7.629 7.918 -0.289 RESID 158 (V): N 120.493 120.493 121.162 -0.669 RESID 158 (V): C 173.977 173.977 177.449 -3.472 RESID 158 (V): CA 65.729 65.729 64.429 1.300 RESID 158 (V): CB 29.609 29.609 30.951 -1.341 RESID 158 (V): H 7.374 7.374 7.577 -0.203 RESID 159 (D): N 123.215 123.215 121.940 1.275 RESID 159 (D): C 177.696 177.696 177.610 0.086 RESID 159 (D): CA 56.619 56.619 56.678 -0.059 RESID 159 (D): CB 39.918 39.918 40.982 -1.064 RESID 159 (D): H 8.309 8.309 8.290 0.019 RESID 160 (K): N 115.648 115.648 117.994 -2.346 RESID 160 (K): C 174.839 174.839 175.503 -0.664 RESID 160 (K): CA 55.101 55.101 55.663 -0.562 RESID 160 (K): CB 30.488 30.488 32.994 -2.506 RESID 160 (K): H 7.541 7.541 7.479 0.062 RESID 161 (E): N 113.911 113.911 118.619 -4.708 RESID 161 (E): C 175.781 175.781 176.453 -0.672 RESID 161 (E): CA 56.779 56.779 58.163 -1.384 RESID 161 (E): CB 25.054 25.054 28.102 -3.048 RESID 161 (E): H 7.842 7.842 7.967 -0.125 RESID 162 (M): N 118.882 118.882 117.079 1.803 RESID 162 (M): C 176.597 176.597 177.273 -0.676 RESID 162 (M): CA 52.646 52.646 57.166 -4.520 RESID 162 (M): CB 30.488 30.488 33.988 -3.500 RESID 162 (M): H 8.420 8.420 8.753 -0.333 RESID 163 (Q): N 119.366 119.366 117.866 1.500 RESID 163 (Q): C 177.397 177.397 176.897 0.500 RESID 163 (Q): CA 59.176 59.176 58.572 0.604 RESID 163 (Q): CB 26.093 26.093 27.177 -1.084 RESID 163 (Q): H 8.615 8.615 8.140 0.475 RESID 164 (V): N 116.957 116.957 120.496 -3.539 RESID 164 (V): C 175.459 175.459 177.547 -2.088 RESID 164 (V): CA 62.852 62.852 65.721 -2.869 RESID 164 (V): CB 30.089 30.089 31.392 -1.302 RESID 164 (V): H 7.938 7.938 8.074 -0.136 RESID 165 (L): N 117.124 117.124 119.049 -1.925 RESID 165 (L): C 177.714 177.714 178.303 -0.589 RESID 165 (L): CA 55.683 55.683 58.068 -2.385 RESID 165 (L): CB 39.678 39.678 41.960 -2.282 RESID 165 (L): H 7.741 7.741 7.679 0.062 RESID 166 (V): N 119.434 119.434 118.389 1.045 RESID 166 (V): C 176.817 176.817 178.086 -1.269 RESID 166 (V): CA 66.848 66.848 65.448 1.400 RESID 166 (V): CB 29.370 29.370 31.160 -1.790 RESID 166 (V): H 7.342 7.342 7.875 -0.533 RESID 167 (S): N 110.775 110.775 115.728 -4.953 RESID 167 (S): C 176.737 176.737 175.964 0.773 RESID 167 (S): CA 60.215 60.215 61.466 -1.251 RESID 167 (S): CB 61.654 61.654 62.601 -0.947 RESID 167 (S): H 8.099 8.099 8.646 -0.547 RESID 168 (R): N 122.916 122.916 119.681 3.235 RESID 168 (R): C 175.439 175.439 177.507 -2.068 RESID 168 (R): CA 60.615 60.615 56.742 3.873 RESID 168 (R): CB 28.011 28.011 30.816 -2.805 RESID 168 (R): H 6.596 6.596 7.416 -0.820 RESID 169 (I): N 118.335 118.335 121.176 -2.841 RESID 169 (I): C 177.779 177.779 177.700 0.079 RESID 169 (I): CA 64.131 64.131 65.758 -1.627 RESID 169 (I): CB 36.961 36.961 37.766 -0.805 RESID 169 (I): H 7.928 7.928 7.958 -0.030 RESID 170 (A): N 119.271 119.271 121.379 -2.108 RESID 170 (A): C 179.195 179.195 179.112 0.083 RESID 170 (A): CA 53.902 53.902 55.667 -1.765 RESID 170 (A): CB 16.824 16.824 17.873 -1.049 RESID 170 (A): H 7.672 7.672 8.062 -0.390 RESID 171 (A): N 120.393 120.393 121.889 -1.496 RESID 171 (A): C 180.833 180.833 179.718 1.115 RESID 171 (A): CA 54.142 54.142 54.589 -0.447 RESID 171 (A): CB 16.504 16.504 17.838 -1.335 RESID 171 (A): H 7.258 7.258 7.649 -0.391 RESID 172 (W): N 121.501 121.501 118.873 2.628 RESID 172 (W): C 179.350 179.350 178.584 0.766 RESID 172 (W): CA 57.019 57.019 59.261 -2.241 RESID 172 (W): CB 27.292 27.292 28.695 -1.403 RESID 172 (W): H 8.936 8.936 7.906 1.030 RESID 173 (M): N 117.211 117.211 119.318 -2.107 RESID 173 (M): C 176.158 176.158 178.371 -2.213 RESID 173 (M): CA 60.238 60.238 59.350 0.888 RESID 173 (M): CB 28.833 28.833 33.017 -4.184 RESID 173 (M): H 8.885 8.885 8.764 0.121 RESID 174 (A): N 120.901 120.901 120.892 0.009 RESID 174 (A): C 178.875 178.875 179.565 -0.690 RESID 174 (A): CA 54.861 54.861 55.547 -0.686 RESID 174 (A): CB 16.687 16.687 18.083 -1.396 RESID 174 (A): H 8.206 8.206 8.332 -0.126 RESID 175 (T): N 116.591 116.591 117.239 -0.648 RESID 175 (T): C 174.782 174.782 176.698 -1.916 RESID 175 (T): CA 66.209 66.209 66.956 -0.747 RESID 175 (T): CB 68.046 68.046 68.677 -0.631 RESID 175 (T): H 8.530 8.530 7.995 0.535 RESID 176 (Y): N 123.375 123.375 123.144 0.231 RESID 176 (Y): C 179.255 179.255 177.160 2.095 RESID 176 (Y): CA 62.373 62.373 60.439 1.934 RESID 176 (Y): CB 37.863 37.863 38.721 -0.858 RESID 176 (Y): H 8.822 8.822 8.399 0.423 RESID 177 (L): N 119.511 119.511 121.971 -2.460 RESID 177 (L): C 177.979 177.979 178.389 -0.410 RESID 177 (L): CA 58.457 58.457 58.677 -0.220 RESID 177 (L): CB 41.276 41.276 41.850 -0.574 RESID 177 (L): H 8.759 8.759 8.536 0.223 RESID 178 (N): N 117.233 117.233 116.823 0.410 RESID 178 (N): C 176.021 176.021 176.777 -0.756 RESID 178 (N): CA 55.843 55.843 56.101 -0.258 RESID 178 (N): CB 38.103 38.103 38.408 -0.305 RESID 178 (N): H 8.333 8.333 7.876 0.457 RESID 179 (D): N 115.264 115.264 118.550 -3.286 RESID 179 (D): C 177.557 177.557 176.744 0.813 RESID 179 (D): CA 55.900 55.900 56.752 -0.852 RESID 179 (D): CB 39.279 39.279 41.563 -2.284 RESID 179 (D): H 8.451 8.451 7.818 0.633 RESID 180 (H): N 111.728 111.728 116.620 -4.892 RESID 180 (H): C 175.479 175.479 176.791 -1.312 RESID 180 (H): CA 55.421 55.421 56.993 -1.572 RESID 180 (H): CB 29.609 29.609 32.202 -2.593 RESID 180 (H): H 8.073 8.073 7.821 0.252 RESID 181 (L): N 116.833 116.833 121.600 -4.767 RESID 181 (L): C 176.160 176.160 178.605 -2.445 RESID 181 (L): CA 55.021 55.021 58.820 -3.799 RESID 181 (L): CB 41.756 41.756 41.891 -0.135 RESID 181 (L): H 7.183 7.183 7.547 -0.364 RESID 182 (E): N 121.364 121.364 118.281 3.083 RESID 182 (E): CA 61.014 61.014 61.660 -0.646 RESID 182 (E): CB 25.956 25.956 27.552 -1.596 RESID 182 (E): H 8.596 8.596 8.812 -0.216 RESID 184 (W): N 117.804 117.804 120.085 -2.281 RESID 184 (W): C 179.217 179.217 177.997 1.220 RESID 184 (W): CA 65.672 65.672 59.324 6.348 RESID 184 (W): CB 29.073 29.073 30.032 -0.959 RESID 184 (W): H 7.070 7.070 7.712 -0.642 RESID 185 (I): N 121.825 121.825 119.816 2.009 RESID 185 (I): C 178.655 178.655 178.527 0.128 RESID 185 (I): CA 65.272 65.272 65.234 0.038 RESID 185 (I): CB 35.945 35.945 37.869 -1.924 RESID 185 (I): H 8.396 8.396 8.727 -0.331 RESID 186 (Q): N 116.489 116.489 116.162 0.327 RESID 186 (Q): C 179.035 179.035 176.697 2.338 RESID 186 (Q): CA 57.818 57.818 57.331 0.487 RESID 186 (Q): CB 26.813 26.813 28.058 -1.245 RESID 186 (Q): H 8.374 8.374 7.827 0.547 RESID 187 (E): N 118.764 118.764 119.450 -0.686 RESID 187 (E): C 176.458 176.458 177.536 -1.078 RESID 187 (E): CA 57.019 57.019 57.000 0.019 RESID 187 (E): CB 28.411 28.411 30.548 -2.137 RESID 187 (E): H 7.515 7.515 7.563 -0.048 RESID 188 (N): N 116.561 116.561 116.589 -0.028 RESID 188 (N): C 173.620 173.620 174.690 -1.070 RESID 188 (N): CA 52.863 52.863 53.206 -0.343 RESID 188 (N): CB 36.721 36.721 39.874 -3.153 RESID 188 (N): H 7.092 7.092 7.809 -0.717 RESID 189 (G): N 104.897 104.897 105.762 -0.865 RESID 189 (G): C 175.658 175.658 173.210 2.448 RESID 189 (G): CA 44.792 44.792 44.392 0.400 RESID 189 (G): H 7.339 7.339 7.427 -0.088 RESID 190 (G): N 108.292 108.292 110.070 -1.778 RESID 190 (G): C 173.021 173.021 174.613 -1.592 RESID 190 (G): CA 43.354 43.354 45.246 -1.892 RESID 190 (G): H 8.462 8.462 9.277 -0.815 RESID 191 (W): N 118.031 118.031 121.409 -3.378 RESID 191 (W): C 178.136 178.136 177.315 0.821 RESID 191 (W): CA 59.416 59.416 60.224 -0.808 RESID 191 (W): CB 28.650 28.650 28.964 -0.314 RESID 191 (W): H 8.673 8.673 8.442 0.231 RESID 192 (D): N 117.298 117.298 118.470 -1.172 RESID 192 (D): C 179.058 179.058 177.783 1.275 RESID 192 (D): CA 56.859 56.859 56.352 0.507 RESID 192 (D): CB 39.279 39.279 39.607 -0.328 RESID 192 (D): H 8.846 8.846 7.993 0.853 RESID 193 (T): N 116.061 116.061 115.828 0.233 RESID 193 (T): C 174.979 174.979 176.095 -1.116 RESID 193 (T): CA 65.649 65.649 64.855 0.795 RESID 193 (T): CB 67.327 67.327 68.164 -0.837 RESID 193 (T): H 7.431 7.431 7.362 0.069 RESID 194 (F): N 121.789 121.789 122.693 -0.904 RESID 194 (F): C 176.418 176.418 176.884 -0.466 RESID 194 (F): CA 61.014 61.014 61.002 0.012 RESID 194 (F): CB 36.881 36.881 39.311 -2.430 RESID 194 (F): H 6.527 6.527 8.231 -1.704 RESID 195 (V): N 116.988 116.988 118.100 -1.112 RESID 195 (V): C 178.078 178.078 178.077 0.001 RESID 195 (V): CA 65.752 65.752 66.443 -0.691 RESID 195 (V): CB 30.488 30.488 30.518 -0.030 RESID 195 (V): H 7.747 7.747 8.340 -0.593 RESID 196 (E): N 120.171 120.171 119.129 1.042 RESID 196 (E): C 177.976 177.976 178.187 -0.211 RESID 196 (E): CA 58.320 58.320 59.317 -0.997 RESID 196 (E): CB 28.673 28.673 29.197 -0.524 RESID 196 (E): H 7.497 7.497 7.871 -0.374 RESID 197 (L): N 117.210 117.210 114.135 3.075 RESID 197 (L): C 178.376 178.376 177.660 0.716 RESID 197 (L): CA 55.900 55.900 55.684 0.216 RESID 197 (L): CB 42.395 42.395 42.267 0.128 RESID 197 (L): H 7.626 7.626 7.310 0.316 RESID 198 (Y): N 115.681 115.681 120.783 -5.102 RESID 198 (Y): C 176.577 176.577 176.630 -0.053 RESID 198 (Y): CA 58.377 58.377 59.654 -1.276 RESID 198 (Y): CB 37.521 37.521 39.311 -1.790 RESID 198 (Y): H 8.081 8.081 7.837 0.244 RESID 199 (G): N 108.201 108.201 105.298 2.903 RESID 199 (G): C 173.640 173.640 175.266 -1.626 RESID 199 (G): CA 44.553 44.553 45.229 -0.676 RESID 199 (G): H 8.032 8.032 8.135 -0.103 RESID 200 (N): N 118.385 118.385 119.089 -0.704 RESID 200 (N): C 175.081 175.081 174.388 0.693 RESID 200 (N): CA 52.784 52.784 53.026 -0.242 RESID 200 (N): CB 37.441 37.441 39.267 -1.826 RESID 200 (N): H 8.300 8.300 8.133 0.167 N HA C CA CB H RESID 6 (Q): 3.226 ----- 0.183 -0.157 1.532 -0.275 RESID 7 (S): 1.019 ----- -0.030 -4.760 -1.019 -0.792 RESID 8 (N): -1.243 ----- 0.019 -2.834 -1.602 0.425 RESID 9 (R): -2.223 ----- -1.608 -1.116 1.237 -0.702 RESID 10 (E): -2.825 ----- 0.511 -3.756 -0.113 -0.106 RESID 11 (L): -0.794 ----- -0.683 -0.759 -1.431 0.063 RESID 12 (V): -1.300 ----- -2.080 0.215 -0.123 -0.344 RESID 13 (V): 0.197 ----- 1.075 -0.063 -2.241 0.324 RESID 14 (D): -1.739 ----- -0.750 0.338 1.064 -0.267 RESID 15 (F): -0.750 ----- 0.603 1.008 -0.540 -0.018 RESID 16 (L): -3.396 ----- -2.865 -0.665 -1.459 0.740 RESID 17 (S): -1.955 ----- 0.484 -0.169 -1.958 0.159 RESID 18 (Y): 1.988 ----- 1.067 -1.619 -2.067 -0.120 RESID 19 (K): 1.658 ----- 1.294 -1.506 -3.784 0.876 RESID 20 (L): -1.699 ----- 2.117 1.189 -2.439 0.435 RESID 21 (S): 5.782 ----- 4.080 2.296 -0.165 0.758 RESID 22 (Q): 1.714 ----- 1.070 0.291 -2.482 0.119 RESID 23 (K): -0.553 ----- 0.565 -3.234 -3.276 -1.112 RESID 24 (G): -3.429 ----- 1.194 -0.997 ----- -0.772 RESID 25 (Y): 3.816 ----- 0.565 2.328 0.252 0.561 RESID 26 (S): -5.100 ----- -1.925 -1.229 -0.467 0.638 RESID 27 (W): 4.472 ----- -2.972 -0.128 0.055 0.977 RESID 28 (S): -0.449 ----- -2.465 5.982 -0.355 0.336 RESID 29 (Q): 0.010 ----- 0.242 -2.514 -0.877 -0.093 RESID 30 (F): -4.854 ----- 0.197 -3.607 -1.819 -0.635 RESID 87 (A): 0.023 ----- -1.300 -2.375 -1.801 -0.665 RESID 88 (A): 0.950 ----- -0.452 3.802 0.282 0.316 RESID 89 (V): 0.415 ----- 0.232 -4.323 -0.433 -0.119 RESID 90 (K): 3.005 ----- -2.804 -3.566 -2.998 0.301 RESID 91 (Q): -3.054 ----- -1.167 -0.355 -0.969 0.517 RESID 92 (A): -3.714 ----- -0.381 -1.111 -1.649 -0.407 RESID 93 (L): 1.677 ----- -0.236 0.356 -0.066 0.111 RESID 94 (R): -1.918 ----- -0.132 0.054 -1.609 0.035 RESID 95 (E): -3.319 ----- 0.738 -1.432 -1.200 -0.134 RESID 96 (A): 1.759 ----- 1.191 -0.853 -0.697 1.040 RESID 97 (G): 1.292 ----- 1.903 -1.425 ----- 0.662 RESID 98 (D): 0.034 ----- 0.047 -0.320 -2.401 -0.151 RESID 99 (E): 0.424 ----- 0.100 -5.563 -1.102 0.127 RESID 100 (F): 1.584 ----- 1.133 -3.706 1.162 0.349 RESID 101 (E): -3.572 ----- -1.652 -2.388 -1.202 -0.107 RESID 102 (L): 0.706 ----- ----- -1.302 -0.843 -0.505 RESID 103 (R): -2.338 ----- -0.257 0.558 0.098 -0.046 RESID 104 (Y): -0.054 ----- -2.445 2.443 -1.823 0.051 RESID 105 (R): 0.823 ----- 1.170 1.142 -1.158 -1.071 RESID 106 (R): -0.847 ----- 1.057 1.168 -2.827 0.676 RESID 107 (A): 0.821 ----- -0.844 0.825 -0.052 -0.089 RESID 108 (F): 5.624 ----- -0.657 -0.287 0.218 0.243 RESID 109 (S): -1.952 ----- -0.065 -1.743 -1.566 0.119 RESID 110 (D): -3.447 ----- 0.323 -1.810 -2.196 -0.278 RESID 111 (L): 1.290 ----- 0.147 -0.923 -0.887 -0.059 RESID 112 (T): -3.698 ----- -0.052 -1.542 -0.751 0.468 RESID 113 (S): -1.867 ----- -0.831 -1.202 -0.765 -0.144 RESID 114 (Q): -3.331 ----- -1.378 -1.647 -0.606 -0.250 RESID 115 (L): 0.114 ----- -0.989 -0.903 -0.282 -0.673 RESID 116 (H): 2.630 ----- -0.106 -0.508 -1.038 0.146 RESID 117 (I): 7.070 ----- 1.074 -1.015 1.077 0.744 RESID 118 (T): -4.016 ----- ----- -2.141 -5.433 0.079 RESID 120 (G): 1.273 ----- 6.788 -1.472 ----- 0.257 RESID 121 (T): -1.214 ----- 2.996 -0.739 -3.257 -0.686 RESID 122 (A): -1.558 ----- 0.540 -0.699 -1.769 0.191 RESID 123 (Y): 7.544 ----- -0.760 1.240 -1.758 0.764 RESID 124 (Q): -6.481 ----- -0.141 -0.539 -1.868 0.770 RESID 125 (S): -1.321 ----- 3.419 0.042 -1.348 -0.394 RESID 126 (F): -10.479 ----- -2.059 0.161 -1.324 -1.516 RESID 127 (E): 0.483 ----- -2.088 -1.777 -0.232 0.572 RESID 128 (Q): -4.650 ----- -0.398 -0.531 -1.489 -0.643 RESID 129 (V): -1.150 ----- -1.068 -1.183 -1.323 -0.880 RESID 130 (V): -0.533 ----- -0.362 -0.818 -1.101 -0.557 RESID 131 (N): -0.307 ----- 1.776 -1.807 -2.314 -0.283 RESID 132 (E): -1.550 ----- 1.168 -0.766 -1.926 -0.325 RESID 133 (L): 2.503 ----- 0.187 -0.448 -1.756 0.163 RESID 134 (F): -4.728 ----- -1.177 -3.756 -0.451 -0.253 RESID 135 (R): 6.012 ----- 0.247 0.564 -2.285 -0.732 RESID 136 (D): 0.647 ----- -1.475 -0.991 -4.958 1.177 RESID 137 (G): -0.371 ----- -1.459 -1.793 ----- -0.765 RESID 138 (V): -2.716 ----- -0.552 0.710 1.332 -0.178 RESID 139 (N): -6.255 ----- -0.766 -0.266 -0.623 -1.316 RESID 140 (W): -8.242 ----- 0.781 1.101 -0.049 -0.467 RESID 141 (G): 0.104 ----- 2.237 0.805 ----- -0.300 RESID 142 (R): -1.044 ----- -0.397 -0.124 -0.847 0.227 RESID 143 (I): 0.717 ----- 0.920 1.507 -2.316 -0.249 RESID 144 (V): 2.463 ----- -0.033 1.192 -0.281 0.791 RESID 145 (A): -1.433 ----- -0.902 -0.735 -1.058 0.129 RESID 146 (F): -0.626 ----- 2.353 -0.185 -1.032 -0.042 RESID 147 (F): 2.297 ----- -0.361 -2.117 1.538 -0.353 RESID 148 (S): -1.723 ----- 0.683 0.833 -0.506 0.344 RESID 149 (F): 2.550 ----- -1.943 -1.964 -1.186 0.768 RESID 150 (G): -0.238 ----- 0.085 0.232 ----- -0.003 RESID 151 (G): -2.798 ----- -1.687 0.184 ----- 0.135 RESID 152 (A): -0.753 ----- -1.780 -0.673 -1.452 -0.202 RESID 153 (L): -1.098 ----- 1.222 -1.060 -1.142 0.174 RESID 154 (C): -0.446 ----- 0.400 -2.420 -0.877 -0.464 RESID 155 (V): -3.600 ----- -2.759 -0.930 -0.064 0.482 RESID 156 (E): 0.662 ----- -0.985 3.114 -1.487 0.114 RESID 157 (S): -3.119 ----- -0.906 0.039 -2.408 -0.289 RESID 158 (V): -0.669 ----- -3.472 1.300 -1.341 -0.203 RESID 159 (D): 1.275 ----- 0.086 -0.059 -1.064 0.019 RESID 160 (K): -2.346 ----- -0.664 -0.562 -2.506 0.062 RESID 161 (E): -4.708 ----- -0.672 -1.384 -3.048 -0.125 RESID 162 (M): 1.803 ----- -0.676 -4.520 -3.500 -0.333 RESID 163 (Q): 1.500 ----- 0.500 0.604 -1.084 0.475 RESID 164 (V): -3.539 ----- -2.088 -2.869 -1.302 -0.136 RESID 165 (L): -1.925 ----- -0.589 -2.385 -2.282 0.062 RESID 166 (V): 1.045 ----- -1.269 1.400 -1.790 -0.533 RESID 167 (S): -4.953 ----- 0.773 -1.251 -0.947 -0.547 RESID 168 (R): 3.235 ----- -2.068 3.873 -2.805 -0.820 RESID 169 (I): -2.841 ----- 0.079 -1.627 -0.805 -0.030 RESID 170 (A): -2.108 ----- 0.083 -1.765 -1.049 -0.390 RESID 171 (A): -1.496 ----- 1.115 -0.447 -1.335 -0.391 RESID 172 (W): 2.628 ----- 0.766 -2.241 -1.403 1.030 RESID 173 (M): -2.107 ----- -2.213 0.888 -4.184 0.121 RESID 174 (A): 0.009 ----- -0.690 -0.686 -1.396 -0.126 RESID 175 (T): -0.648 ----- -1.916 -0.747 -0.631 0.535 RESID 176 (Y): 0.231 ----- 2.095 1.934 -0.858 0.423 RESID 177 (L): -2.460 ----- -0.410 -0.220 -0.574 0.223 RESID 178 (N): 0.410 ----- -0.756 -0.258 -0.305 0.457 RESID 179 (D): -3.286 ----- 0.813 -0.852 -2.284 0.633 RESID 180 (H): -4.892 ----- -1.312 -1.572 -2.593 0.252 RESID 181 (L): -4.767 ----- -2.445 -3.799 -0.135 -0.364 RESID 182 (E): 3.083 ----- ----- -0.646 -1.596 -0.216 RESID 184 (W): -2.281 ----- 1.220 6.348 -0.959 -0.642 RESID 185 (I): 2.009 ----- 0.128 0.038 -1.924 -0.331 RESID 186 (Q): 0.327 ----- 2.338 0.487 -1.245 0.547 RESID 187 (E): -0.686 ----- -1.078 0.019 -2.137 -0.048 RESID 188 (N): -0.028 ----- -1.070 -0.343 -3.153 -0.717 RESID 189 (G): -0.865 ----- 2.448 0.400 ----- -0.088 RESID 190 (G): -1.778 ----- -1.592 -1.892 ----- -0.815 RESID 191 (W): -3.378 ----- 0.821 -0.808 -0.314 0.231 RESID 192 (D): -1.172 ----- 1.275 0.507 -0.328 0.853 RESID 193 (T): 0.233 ----- -1.116 0.795 -0.837 0.069 RESID 194 (F): -0.904 ----- -0.466 0.012 -2.430 -1.704 RESID 195 (V): -1.112 ----- 0.001 -0.691 -0.030 -0.593 RESID 196 (E): 1.042 ----- -0.211 -0.997 -0.524 -0.374 RESID 197 (L): 3.075 ----- 0.716 0.216 0.128 0.316 RESID 198 (Y): -5.102 ----- -0.053 -1.276 -1.790 0.244 RESID 199 (G): 2.903 ----- -1.626 -0.676 ----- -0.103 RESID 200 (N): -0.704 ----- 0.693 -0.242 -1.826 0.167 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 138 Average Difference: 0.709 +/- 2.858 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: 1.484 ppm Count: 135 Average Difference: 0.132 +/- 1.484 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 138 Average Difference: 0.583 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 128 Average Difference: 1.237 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 138 Average Difference: 0.034 +/- 0.526 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 119.763 -3.592 RESID 5 (S): C 174.320 174.320 174.419 -0.099 RESID 5 (S): CA 57.898 57.898 59.024 -1.126 RESID 5 (S): CB 62.533 62.533 63.725 -1.192 RESID 5 (S): H 8.224 8.224 8.647 -0.423 RESID 6 (Q): N 122.369 122.369 118.381 3.988 RESID 6 (Q): C 176.418 176.418 176.116 0.302 RESID 6 (Q): CA 55.900 55.900 56.128 -0.228 RESID 6 (Q): CB 28.810 28.810 27.853 0.957 RESID 6 (Q): H 8.337 8.337 8.456 -0.119 RESID 7 (S): N 116.584 116.584 114.778 1.806 RESID 7 (S): C 175.859 175.859 176.149 -0.290 RESID 7 (S): CA 56.260 56.260 60.751 -4.491 RESID 7 (S): CB 61.916 61.916 62.786 -0.870 RESID 7 (S): H 8.221 8.221 8.852 -0.631 RESID 8 (N): N 119.373 119.373 120.671 -1.298 RESID 8 (N): C 177.259 177.259 177.049 0.210 RESID 8 (N): CA 53.207 53.207 55.858 -2.651 RESID 8 (N): CB 36.664 36.664 38.404 -1.740 RESID 8 (N): H 8.375 8.375 7.927 0.448 RESID 9 (R): N 119.039 119.039 121.554 -2.515 RESID 9 (R): C 176.977 176.977 178.483 -1.506 RESID 9 (R): CA 58.006 58.006 59.241 -1.235 RESID 9 (R): CB 31.310 31.310 30.225 1.085 RESID 9 (R): H 7.815 7.815 8.686 -0.871 RESID 10 (E): N 117.158 117.158 119.511 -2.353 RESID 10 (E): C 179.475 179.475 178.863 0.612 RESID 10 (E): CA 55.497 55.497 59.466 -3.969 RESID 10 (E): CB 28.993 28.993 28.782 0.211 RESID 10 (E): H 7.949 7.949 8.422 -0.473 RESID 11 (L): N 119.880 119.880 119.465 0.415 RESID 11 (L): C 178.096 178.096 178.940 -0.844 RESID 11 (L): CA 57.201 57.201 57.550 -0.349 RESID 11 (L): CB 39.918 39.918 41.355 -1.437 RESID 11 (L): H 7.807 7.807 7.785 0.022 RESID 12 (V): N 117.702 117.702 120.069 -2.367 RESID 12 (V): C 176.377 176.377 178.506 -2.129 RESID 12 (V): CA 67.088 67.088 67.305 -0.217 RESID 12 (V): CB 30.968 30.968 31.168 -0.199 RESID 12 (V): H 7.690 7.690 8.170 -0.480 RESID 13 (V): N 116.258 116.258 115.477 0.781 RESID 13 (V): C 178.416 178.416 177.203 1.213 RESID 13 (V): CA 65.912 65.912 65.926 -0.014 RESID 13 (V): CB 28.593 28.593 30.724 -2.131 RESID 13 (V): H 8.225 8.225 8.114 0.111 RESID 14 (D): N 120.362 120.362 122.246 -1.884 RESID 14 (D): C 177.040 177.040 177.884 -0.844 RESID 14 (D): CA 57.978 57.978 57.818 0.160 RESID 14 (D): CB 42.258 42.258 41.185 1.073 RESID 14 (D): H 7.967 7.967 7.763 0.204 RESID 15 (F): N 119.747 119.747 120.413 -0.666 RESID 15 (F): C 177.876 177.876 177.364 0.512 RESID 15 (F): CA 62.475 62.475 61.380 1.095 RESID 15 (F): CB 38.582 38.582 39.314 -0.732 RESID 15 (F): H 8.308 8.308 8.374 -0.066 RESID 16 (L): N 116.203 116.203 119.983 -3.780 RESID 16 (L): C 175.618 175.618 178.458 -2.840 RESID 16 (L): CA 57.578 57.578 58.381 -0.803 RESID 16 (L): CB 40.340 40.340 41.813 -1.473 RESID 16 (L): H 8.718 8.718 8.126 0.592 RESID 17 (S): N 113.607 113.607 115.042 -1.435 RESID 17 (S): C 176.980 176.980 176.383 0.597 RESID 17 (S): CA 62.150 62.150 62.236 -0.086 RESID 17 (S): CB 60.854 60.854 62.891 -2.037 RESID 17 (S): H 8.338 8.338 8.188 0.150 RESID 18 (Y): N 124.591 124.591 122.647 1.944 RESID 18 (Y): C 177.996 177.996 177.028 0.968 RESID 18 (Y): CA 59.279 59.279 60.829 -1.550 RESID 18 (Y): CB 36.345 36.345 38.398 -2.053 RESID 18 (Y): H 8.228 8.228 8.048 0.180 RESID 19 (K): N 119.761 119.761 118.657 1.104 RESID 19 (K): C 179.841 179.841 178.447 1.394 RESID 19 (K): CA 56.083 56.083 57.565 -1.482 RESID 19 (K): CB 28.650 28.650 32.260 -3.610 RESID 19 (K): H 8.230 8.230 7.425 0.805 RESID 20 (L): N 118.077 118.077 118.994 -0.917 RESID 20 (L): C 179.654 179.654 176.723 2.931 RESID 20 (L): CA 57.978 57.978 56.629 1.349 RESID 20 (L): CB 39.438 39.438 41.948 -2.510 RESID 20 (L): H 8.534 8.534 7.890 0.644 RESID 21 (S): N 117.073 117.073 111.758 5.315 RESID 21 (S): C 178.204 178.204 174.001 4.203 RESID 21 (S): CA 60.375 60.375 58.381 1.994 RESID 21 (S): CB 61.836 61.836 62.463 -0.627 RESID 21 (S): H 8.239 8.239 7.314 0.925 RESID 22 (Q): N 122.767 122.767 121.490 1.277 RESID 22 (Q): C 176.997 176.997 175.889 1.108 RESID 22 (Q): CA 57.578 57.578 56.851 0.727 RESID 22 (Q): CB 27.132 27.132 29.571 -2.439 RESID 22 (Q): H 7.632 7.632 7.540 0.092 RESID 23 (K): N 116.016 116.016 117.751 -1.735 RESID 23 (K): C 175.419 175.419 174.773 0.646 RESID 23 (K): CA 52.943 52.943 56.251 -3.308 RESID 23 (K): CB 31.048 31.048 34.535 -3.487 RESID 23 (K): H 7.167 7.167 8.246 -1.079 RESID 24 (G): N 105.329 105.329 111.760 -6.431 RESID 24 (G): C 173.680 173.680 172.752 0.928 RESID 24 (G): CA 44.313 44.313 45.083 -0.770 RESID 24 (G): H 7.504 7.504 8.320 -0.816 RESID 25 (Y): N 119.528 119.528 114.132 5.396 RESID 25 (Y): C 174.779 174.779 174.268 0.511 RESID 25 (Y): CA 57.761 57.761 54.403 3.358 RESID 25 (Y): CB 39.301 39.301 38.408 0.893 RESID 25 (Y): H 7.817 7.817 6.930 0.887 RESID 26 (S): N 115.815 115.815 121.825 -6.010 RESID 26 (S): C 173.860 173.860 176.043 -2.183 RESID 26 (S): CA 56.083 56.083 57.277 -1.194 RESID 26 (S): CB 63.275 63.275 63.802 -0.527 RESID 26 (S): H 8.475 8.475 8.091 0.384 RESID 27 (W): N 126.476 126.476 121.951 4.525 RESID 27 (W): C 174.141 174.141 177.155 -3.014 RESID 27 (W): CA 58.400 58.400 58.371 0.029 RESID 27 (W): CB 29.210 29.210 29.183 0.027 RESID 27 (W): H 8.720 8.720 7.924 0.796 RESID 28 (S): N 114.011 114.011 113.728 0.283 RESID 28 (S): C 172.859 172.859 175.328 -2.469 RESID 28 (S): CA 66.186 66.186 60.020 6.166 RESID 28 (S): CB 61.996 61.996 62.356 -0.360 RESID 28 (S): H 8.034 8.034 7.685 0.349 RESID 29 (Q): N 120.138 120.138 120.247 -0.109 RESID 29 (Q): C 177.250 177.250 176.738 0.512 RESID 29 (Q): CA 55.170 55.170 57.678 -2.508 RESID 29 (Q): CB 28.339 28.339 29.303 -0.964 RESID 29 (Q): H 7.323 7.323 7.519 -0.196 RESID 30 (F): N 113.775 113.775 118.577 -4.802 RESID 30 (F): C 176.814 176.814 176.478 0.336 RESID 30 (F): CA 56.163 56.163 59.764 -3.601 RESID 30 (F): CB 37.840 37.840 39.822 -1.982 RESID 30 (F): H 6.778 6.778 7.700 -0.922 RESID 87 (A): N 124.732 124.732 125.398 -0.666 RESID 87 (A): C 175.941 175.941 176.990 -1.049 RESID 87 (A): CA 49.850 49.850 52.309 -2.459 RESID 87 (A): CB 17.566 17.566 19.337 -1.771 RESID 87 (A): H 8.079 8.079 8.949 -0.870 RESID 88 (A): N 121.664 121.664 120.317 1.347 RESID 88 (A): C 177.523 177.523 177.775 -0.252 RESID 88 (A): CA 56.151 56.151 52.308 3.843 RESID 88 (A): CB 17.463 17.463 17.062 0.401 RESID 88 (A): H 7.951 7.951 7.667 0.284 RESID 89 (V): N 119.415 119.415 118.898 0.517 RESID 89 (V): C 176.857 176.857 176.700 0.157 RESID 89 (V): CA 61.836 61.836 66.213 -4.377 RESID 89 (V): CB 31.071 31.071 31.468 -0.397 RESID 89 (V): H 8.161 8.161 8.270 -0.109 RESID 90 (K): N 121.221 121.221 118.701 2.520 RESID 90 (K): C 175.559 175.559 178.561 -3.002 RESID 90 (K): CA 56.083 56.083 59.721 -3.638 RESID 90 (K): CB 28.913 28.913 31.991 -3.078 RESID 90 (K): H 8.529 8.529 8.295 0.234 RESID 91 (Q): N 115.879 115.879 118.584 -2.705 RESID 91 (Q): C 176.950 176.950 178.004 -1.054 RESID 91 (Q): CA 57.921 57.921 58.061 -0.140 RESID 91 (Q): CB 27.235 27.235 28.275 -1.040 RESID 91 (Q): H 7.973 7.973 7.472 0.501 RESID 92 (A): N 119.538 119.538 124.022 -4.484 RESID 92 (A): C 179.537 179.537 179.914 -0.377 RESID 92 (A): CA 54.245 54.245 55.563 -1.318 RESID 92 (A): CB 16.767 16.767 18.467 -1.700 RESID 92 (A): H 7.661 7.661 8.588 -0.927 RESID 93 (L): N 120.236 120.236 118.199 2.037 RESID 93 (L): C 179.075 179.075 179.085 -0.010 RESID 93 (L): CA 57.787 57.787 57.313 0.474 RESID 93 (L): CB 40.557 40.557 40.416 0.141 RESID 93 (L): H 8.544 8.544 8.292 0.252 RESID 94 (R): N 118.361 118.361 120.501 -2.140 RESID 94 (R): C 178.396 178.396 178.670 -0.274 RESID 94 (R): CA 59.736 59.736 59.602 0.134 RESID 94 (R): CB 28.091 28.091 29.663 -1.573 RESID 94 (R): H 8.057 8.057 7.492 0.565 RESID 95 (E): N 115.851 115.851 118.872 -3.021 RESID 95 (E): C 179.794 179.794 179.137 0.657 RESID 95 (E): CA 58.217 58.217 59.540 -1.323 RESID 95 (E): CB 28.091 28.091 29.493 -1.402 RESID 95 (E): H 7.737 7.737 8.415 -0.678 RESID 96 (A): N 122.958 122.958 121.193 1.765 RESID 96 (A): C 181.313 181.313 179.911 1.402 RESID 96 (A): CA 54.302 54.302 54.679 -0.377 RESID 96 (A): CB 17.703 17.703 18.621 -0.918 RESID 96 (A): H 8.824 8.824 7.729 1.095 RESID 97 (G): N 108.363 108.363 107.519 0.844 RESID 97 (G): C 178.177 178.177 176.221 1.956 RESID 97 (G): CA 45.991 45.991 47.378 -1.387 RESID 97 (G): H 9.088 9.088 8.435 0.653 RESID 98 (D): N 122.197 122.197 121.783 0.414 RESID 98 (D): C 178.715 178.715 178.246 0.469 RESID 98 (D): CA 57.019 57.019 58.119 -1.100 RESID 98 (D): CB 38.479 38.479 41.205 -2.726 RESID 98 (D): H 8.102 8.102 8.518 -0.416 RESID 99 (E): N 120.103 120.103 119.228 0.875 RESID 99 (E): C 179.513 179.513 179.227 0.286 RESID 99 (E): CA 53.752 53.752 58.990 -5.238 RESID 99 (E): CB 28.491 28.491 29.595 -1.104 RESID 99 (E): H 8.115 8.115 7.932 0.183 RESID 100 (F): N 120.218 120.218 118.885 1.333 RESID 100 (F): C 178.618 178.618 177.695 0.923 RESID 100 (F): CA 57.460 57.460 61.282 -3.822 RESID 100 (F): CB 40.336 40.336 39.514 0.822 RESID 100 (F): H 8.535 8.535 8.106 0.429 RESID 101 (E): N 117.531 117.531 121.456 -3.925 RESID 101 (E): C 177.339 177.339 179.036 -1.697 RESID 101 (E): CA 57.601 57.601 60.218 -2.618 RESID 101 (E): CB 28.593 28.593 29.815 -1.222 RESID 101 (E): H 8.032 8.032 8.305 -0.273 RESID 102 (L): N 116.641 116.641 115.671 0.970 RESID 102 (L): CA 56.588 56.588 57.871 -1.283 RESID 102 (L): CB 40.773 40.773 41.602 -0.829 RESID 102 (L): H 7.369 7.369 7.801 -0.432 RESID 103 (R): N 115.854 115.854 118.965 -3.111 RESID 103 (R): C 177.605 177.605 178.004 -0.399 RESID 103 (R): CA 58.987 58.987 58.468 0.519 RESID 103 (R): CB 31.150 31.150 31.127 0.023 RESID 103 (R): H 7.472 7.472 7.545 -0.073 RESID 104 (Y): N 119.078 119.078 119.294 -0.216 RESID 104 (Y): C 174.962 174.962 177.354 -2.392 RESID 104 (Y): CA 60.841 60.841 61.080 -0.238 RESID 104 (Y): CB 36.628 36.628 38.803 -2.175 RESID 104 (Y): H 7.904 7.904 8.063 -0.159 RESID 105 (R): N 119.378 119.378 118.800 0.578 RESID 105 (R): C 178.395 178.395 177.036 1.359 RESID 105 (R): CA 57.921 57.921 56.791 1.130 RESID 105 (R): CB 27.794 27.794 29.066 -1.272 RESID 105 (R): H 7.195 7.195 8.423 -1.228 RESID 106 (R): N 118.875 118.875 119.873 -0.998 RESID 106 (R): C 177.257 177.257 176.177 1.080 RESID 106 (R): CA 56.915 56.915 55.630 1.285 RESID 106 (R): CB 27.554 27.554 30.141 -2.587 RESID 106 (R): H 8.452 8.452 7.791 0.661 RESID 107 (A): N 121.864 121.864 120.942 0.922 RESID 107 (A): C 175.701 175.701 176.413 -0.712 RESID 107 (A): CA 54.644 54.644 53.719 0.925 RESID 107 (A): CB 17.063 17.063 17.016 0.047 RESID 107 (A): H 7.839 7.839 7.804 0.035 RESID 108 (F): N 121.984 121.984 116.645 5.339 RESID 108 (F): C 174.982 174.982 174.946 0.036 RESID 108 (F): CA 57.042 57.042 56.642 0.400 RESID 108 (F): CB 39.838 39.838 39.039 0.799 RESID 108 (F): H 8.392 8.392 8.125 0.267 RESID 109 (S): N 114.585 114.585 117.737 -3.152 RESID 109 (S): C 175.421 175.421 174.760 0.661 RESID 109 (S): CA 55.044 55.044 57.285 -2.241 RESID 109 (S): CB 63.241 63.241 65.171 -1.930 RESID 109 (S): H 7.810 7.810 7.747 0.063 RESID 110 (D): N 119.725 119.725 122.948 -3.223 RESID 110 (D): C 178.196 178.196 178.386 -0.190 RESID 110 (D): CA 55.980 55.980 57.460 -1.480 RESID 110 (D): CB 37.840 37.840 40.699 -2.859 RESID 110 (D): H 8.380 8.380 8.750 -0.370 RESID 111 (L): N 120.827 120.827 120.428 0.399 RESID 111 (L): C 178.804 178.804 178.728 0.076 RESID 111 (L): CA 57.099 57.099 58.342 -1.243 RESID 111 (L): CB 40.797 40.797 41.924 -1.127 RESID 111 (L): H 7.783 7.783 8.600 -0.817 RESID 112 (T): N 109.101 109.101 112.947 -3.846 RESID 112 (T): C 177.157 177.157 177.554 -0.397 RESID 112 (T): CA 64.690 64.690 66.037 -1.347 RESID 112 (T): CB 67.407 67.407 68.395 -0.988 RESID 112 (T): H 8.331 8.331 8.056 0.275 RESID 113 (S): N 115.811 115.811 117.976 -2.165 RESID 113 (S): C 175.319 175.319 176.012 -0.693 RESID 113 (S): CA 59.736 59.736 60.915 -1.179 RESID 113 (S): CB 62.213 62.213 62.987 -0.774 RESID 113 (S): H 7.645 7.645 7.761 -0.116 RESID 114 (Q): N 118.421 118.421 122.212 -3.791 RESID 114 (Q): C 175.978 175.978 177.409 -1.431 RESID 114 (Q): CA 56.459 56.459 58.226 -1.767 RESID 114 (Q): CB 28.011 28.011 28.529 -0.518 RESID 114 (Q): H 7.614 7.614 8.192 -0.578 RESID 115 (L): N 118.236 118.236 117.578 0.658 RESID 115 (L): C 176.198 176.198 177.205 -1.007 RESID 115 (L): CA 54.804 54.804 55.667 -0.863 RESID 115 (L): CB 42.555 42.555 42.866 -0.311 RESID 115 (L): H 7.383 7.383 8.072 -0.689 RESID 116 (H): N 119.694 119.694 117.205 2.489 RESID 116 (H): C 174.122 174.122 174.274 -0.152 RESID 116 (H): CA 56.379 56.379 56.733 -0.354 RESID 116 (H): CB 28.251 28.251 29.176 -0.925 RESID 116 (H): H 8.158 8.158 7.835 0.323 RESID 117 (I): N 122.347 122.347 114.493 7.854 RESID 117 (I): C 176.377 176.377 175.499 0.878 RESID 117 (I): CA 60.717 60.717 61.932 -1.215 RESID 117 (I): CB 37.224 37.224 35.713 1.511 RESID 117 (I): H 8.658 8.658 8.201 0.457 RESID 118 (T): N 115.798 115.798 118.233 -2.435 RESID 118 (T): CA 57.921 57.921 59.918 -1.997 RESID 118 (T): CB 63.434 63.434 68.616 -5.182 RESID 118 (T): H 8.227 8.227 8.121 0.106 RESID 120 (G): N 109.574 109.574 107.831 1.743 RESID 120 (G): C 180.495 180.495 173.642 6.853 RESID 120 (G): CA 44.393 44.393 45.624 -1.231 RESID 120 (G): H 8.429 8.429 7.989 0.440 RESID 121 (T): N 113.419 113.419 116.266 -2.847 RESID 121 (T): C 178.096 178.096 173.788 4.308 RESID 121 (T): CA 62.041 62.041 62.004 0.037 RESID 121 (T): CB 63.994 63.994 66.615 -2.621 RESID 121 (T): H 7.774 7.774 8.073 -0.299 RESID 122 (A): N 121.876 121.876 125.003 -3.127 RESID 122 (A): C 177.397 177.397 176.892 0.505 RESID 122 (A): CA 52.624 52.624 53.786 -1.162 RESID 122 (A): CB 18.525 18.525 21.045 -2.520 RESID 122 (A): H 7.944 7.944 8.449 -0.505 RESID 123 (Y): N 120.931 120.931 115.890 5.041 RESID 123 (Y): C 176.060 176.060 177.189 -1.129 RESID 123 (Y): CA 60.055 60.055 58.855 1.200 RESID 123 (Y): CB 36.482 36.482 38.408 -1.926 RESID 123 (Y): H 8.748 8.748 7.802 0.946 RESID 124 (Q): N 115.002 115.002 121.479 -6.477 RESID 124 (Q): C 178.098 178.098 178.319 -0.221 RESID 124 (Q): CA 58.640 58.640 59.137 -0.497 RESID 124 (Q): CB 26.516 26.516 28.459 -1.942 RESID 124 (Q): H 8.454 8.454 7.320 1.134 RESID 125 (S): N 114.135 114.135 115.675 -1.540 RESID 125 (S): C 179.557 179.557 176.188 3.369 RESID 125 (S): CA 61.357 61.357 61.514 -0.157 RESID 125 (S): CB 61.357 61.357 62.712 -1.355 RESID 125 (S): H 7.283 7.283 7.603 -0.320 RESID 126 (F): N 113.327 113.327 123.611 -10.284 RESID 126 (F): C 174.879 174.879 176.796 -1.917 RESID 126 (F): CA 61.117 61.117 60.556 0.561 RESID 126 (F): CB 37.703 37.703 39.107 -1.404 RESID 126 (F): H 6.606 6.606 8.002 -1.396 RESID 127 (E): N 119.398 119.398 119.303 0.095 RESID 127 (E): C 176.857 176.857 178.529 -1.672 RESID 127 (E): CA 58.058 58.058 59.601 -1.543 RESID 127 (E): CB 28.890 28.890 29.446 -0.556 RESID 127 (E): H 8.546 8.546 7.981 0.565 RESID 128 (Q): N 114.754 114.754 119.052 -4.298 RESID 128 (Q): C 178.356 178.356 178.564 -0.208 RESID 128 (Q): CA 58.080 58.080 58.646 -0.566 RESID 128 (Q): CB 26.995 26.995 28.450 -1.455 RESID 128 (Q): H 7.525 7.525 8.118 -0.593 RESID 129 (V): N 118.194 118.194 119.306 -1.112 RESID 129 (V): C 177.756 177.756 178.728 -0.972 RESID 129 (V): CA 65.090 65.090 66.225 -1.135 RESID 129 (V): CB 30.249 30.249 31.317 -1.068 RESID 129 (V): H 7.036 7.036 7.763 -0.727 RESID 130 (V): N 119.459 119.459 120.012 -0.553 RESID 130 (V): C 177.714 177.714 177.482 0.232 RESID 130 (V): CA 65.409 65.409 65.966 -0.557 RESID 130 (V): CB 29.472 29.472 30.223 -0.751 RESID 130 (V): H 7.831 7.831 8.256 -0.425 RESID 131 (N): N 117.212 117.212 116.996 0.216 RESID 131 (N): C 178.775 178.775 177.223 1.552 RESID 131 (N): CA 54.644 54.644 56.330 -1.686 RESID 131 (N): CB 36.265 36.265 38.591 -2.326 RESID 131 (N): H 8.374 8.374 8.370 0.004 RESID 132 (E): N 118.393 118.393 119.662 -1.269 RESID 132 (E): C 179.097 179.097 179.296 -0.199 RESID 132 (E): CA 57.978 57.978 58.785 -0.806 RESID 132 (E): CB 27.372 27.372 29.378 -2.006 RESID 132 (E): H 7.226 7.226 7.534 -0.308 RESID 133 (L): N 120.835 120.835 120.559 0.276 RESID 133 (L): C 178.016 178.016 177.651 0.365 RESID 133 (L): CA 56.802 56.802 57.406 -0.604 RESID 133 (L): CB 39.781 39.781 41.601 -1.820 RESID 133 (L): H 7.467 7.467 7.381 0.086 RESID 134 (F): N 112.847 112.847 116.358 -3.511 RESID 134 (F): C 176.258 176.258 176.543 -0.285 RESID 134 (F): CA 56.539 56.539 58.619 -2.080 RESID 134 (F): CB 37.863 37.863 38.282 -0.419 RESID 134 (F): H 6.926 6.926 7.111 -0.185 RESID 135 (R): N 123.664 123.664 118.347 5.317 RESID 135 (R): C 176.957 176.957 175.904 1.053 RESID 135 (R): CA 58.937 58.937 57.286 1.651 RESID 135 (R): CB 28.011 28.011 30.521 -2.510 RESID 135 (R): H 7.144 7.144 7.630 -0.486 RESID 136 (D): N 116.448 116.448 116.255 0.193 RESID 136 (D): C 175.339 175.339 176.684 -1.345 RESID 136 (D): CA 53.343 53.343 54.346 -1.002 RESID 136 (D): CB 39.598 39.598 44.427 -4.829 RESID 136 (D): H 8.607 8.607 7.519 1.088 RESID 137 (G): N 108.506 108.506 109.325 -0.819 RESID 137 (G): C 172.324 172.324 173.700 -1.376 RESID 137 (G): CA 42.795 42.795 44.729 -1.934 RESID 137 (G): H 7.468 7.468 8.268 -0.800 RESID 138 (V): N 120.519 120.519 124.167 -3.648 RESID 138 (V): C 174.160 174.160 174.871 -0.711 RESID 138 (V): CA 61.893 61.893 62.072 -0.179 RESID 138 (V): CB 30.808 30.808 29.741 1.067 RESID 138 (V): H 8.181 8.181 8.419 -0.238 RESID 139 (N): N 115.573 115.573 123.743 -8.170 RESID 139 (N): C 174.959 174.959 175.415 -0.456 RESID 139 (N): CA 51.025 51.025 52.034 -1.009 RESID 139 (N): CB 38.639 38.639 40.863 -2.224 RESID 139 (N): H 6.261 6.261 7.645 -1.384 RESID 140 (W): N 118.231 118.231 126.244 -8.013 RESID 140 (W): C 177.976 177.976 177.617 0.359 RESID 140 (W): CA 60.135 60.135 59.141 0.994 RESID 140 (W): CB 29.609 29.609 30.141 -0.532 RESID 140 (W): H 8.413 8.413 8.709 -0.296 RESID 141 (G): N 106.238 106.238 106.043 0.195 RESID 141 (G): C 177.297 177.297 175.733 1.564 RESID 141 (G): CA 46.471 46.471 46.277 0.194 RESID 141 (G): H 8.494 8.494 8.889 -0.395 RESID 142 (R): N 121.156 121.156 121.899 -0.743 RESID 142 (R): C 177.457 177.457 178.001 -0.544 RESID 142 (R): CA 57.498 57.498 57.296 0.202 RESID 142 (R): CB 29.609 29.609 30.252 -0.643 RESID 142 (R): H 8.104 8.104 7.401 0.703 RESID 143 (I): N 120.888 120.888 120.606 0.282 RESID 143 (I): C 177.756 177.756 177.331 0.425 RESID 143 (I): CA 65.889 65.889 64.283 1.606 RESID 143 (I): CB 35.603 35.603 37.954 -2.351 RESID 143 (I): H 7.696 7.696 7.874 -0.178 RESID 144 (V): N 120.958 120.958 119.138 1.820 RESID 144 (V): C 177.557 177.557 177.603 -0.046 RESID 144 (V): CA 67.088 67.088 66.744 0.344 RESID 144 (V): CB 30.089 30.089 30.017 0.072 RESID 144 (V): H 8.229 8.229 7.480 0.749 RESID 145 (A): N 121.229 121.229 122.715 -1.486 RESID 145 (A): C 177.999 177.999 178.951 -0.952 RESID 145 (A): CA 54.062 54.062 54.933 -0.871 RESID 145 (A): CB 16.983 16.983 18.150 -1.167 RESID 145 (A): H 7.579 7.579 7.543 0.036 RESID 146 (F): N 119.338 119.338 120.028 -0.690 RESID 146 (F): C 179.432 179.432 177.096 2.336 RESID 146 (F): CA 61.169 61.169 61.863 -0.694 RESID 146 (F): CB 37.863 37.863 39.093 -1.230 RESID 146 (F): H 7.985 7.985 8.189 -0.204 RESID 147 (F): N 119.900 119.900 117.761 2.139 RESID 147 (F): C 177.399 177.399 177.718 -0.319 RESID 147 (F): CA 59.119 59.119 62.386 -3.267 RESID 147 (F): CB 39.438 39.438 38.455 0.983 RESID 147 (F): H 7.824 7.824 8.613 -0.789 RESID 148 (S): N 114.725 114.725 116.559 -1.834 RESID 148 (S): C 177.357 177.357 176.308 1.049 RESID 148 (S): CA 63.115 63.115 62.307 0.808 RESID 148 (S): CB 61.893 61.893 62.483 -0.590 RESID 148 (S): H 8.423 8.423 7.997 0.426 RESID 149 (F): N 124.361 124.361 121.347 3.014 RESID 149 (F): C 176.338 176.338 178.097 -1.759 RESID 149 (F): CA 59.336 59.336 61.016 -1.680 RESID 149 (F): CB 37.281 37.281 38.238 -0.957 RESID 149 (F): H 9.097 9.097 8.281 0.816 RESID 150 (G): N 105.935 105.935 106.030 -0.095 RESID 150 (G): C 176.398 176.398 176.198 0.200 RESID 150 (G): CA 47.030 47.030 46.736 0.294 RESID 150 (G): H 7.937 7.937 7.990 -0.053 RESID 151 (G): N 107.449 107.449 110.177 -2.728 RESID 151 (G): C 174.300 174.300 176.012 -1.712 RESID 151 (G): CA 46.950 46.950 46.716 0.234 RESID 151 (G): H 8.803 8.803 8.430 0.373 RESID 152 (A): N 124.384 124.384 125.111 -0.727 RESID 152 (A): C 177.636 177.636 179.305 -1.669 RESID 152 (A): CA 54.142 54.142 54.709 -0.568 RESID 152 (A): CB 17.063 17.063 18.404 -1.341 RESID 152 (A): H 8.232 8.232 8.223 0.009 RESID 153 (L): N 118.871 118.871 120.003 -1.132 RESID 153 (L): C 179.937 179.937 178.690 1.247 RESID 153 (L): CA 56.588 56.588 57.667 -1.079 RESID 153 (L): CB 40.660 40.660 41.742 -1.082 RESID 153 (L): H 8.159 8.159 7.926 0.233 RESID 154 (C): N 118.554 118.554 118.997 -0.443 RESID 154 (C): C 177.332 177.332 176.887 0.445 RESID 154 (C): CA 60.296 60.296 62.884 -2.588 RESID 154 (C): CB 25.237 25.237 26.062 -0.825 RESID 154 (C): H 8.049 8.049 8.540 -0.491 RESID 155 (V): N 118.474 118.474 121.649 -3.175 RESID 155 (V): C 175.723 175.723 178.454 -2.731 RESID 155 (V): CA 66.129 66.129 66.834 -0.705 RESID 155 (V): CB 30.728 30.728 30.635 0.093 RESID 155 (V): H 8.016 8.016 7.464 0.552 RESID 156 (E): N 119.114 119.114 118.760 0.354 RESID 156 (E): C 178.036 178.036 179.032 -0.996 RESID 156 (E): CA 61.278 61.278 58.154 3.124 RESID 156 (E): CB 27.452 27.452 28.904 -1.452 RESID 156 (E): H 8.025 8.025 7.889 0.136 RESID 157 (S): N 113.391 113.391 116.497 -3.106 RESID 157 (S): C 175.299 175.299 176.273 -0.974 RESID 157 (S): CA 62.373 62.373 62.268 0.105 RESID 157 (S): CB 60.854 60.854 63.234 -2.380 RESID 157 (S): H 7.629 7.629 8.016 -0.387 RESID 158 (V): N 120.493 120.493 121.273 -0.780 RESID 158 (V): C 173.977 173.977 177.454 -3.477 RESID 158 (V): CA 65.729 65.729 64.597 1.132 RESID 158 (V): CB 29.609 29.609 30.900 -1.291 RESID 158 (V): H 7.374 7.374 7.553 -0.179 RESID 159 (D): N 123.215 123.215 121.682 1.533 RESID 159 (D): C 177.696 177.696 177.715 -0.019 RESID 159 (D): CA 56.619 56.619 56.746 -0.127 RESID 159 (D): CB 39.918 39.918 40.911 -0.993 RESID 159 (D): H 8.309 8.309 8.341 -0.032 RESID 160 (K): N 115.648 115.648 118.098 -2.450 RESID 160 (K): C 174.839 174.839 175.651 -0.812 RESID 160 (K): CA 55.101 55.101 56.008 -0.907 RESID 160 (K): CB 30.488 30.488 32.989 -2.502 RESID 160 (K): H 7.541 7.541 7.487 0.054 RESID 161 (E): N 113.911 113.911 117.371 -3.460 RESID 161 (E): C 175.781 175.781 176.698 -0.917 RESID 161 (E): CA 56.779 56.779 58.191 -1.412 RESID 161 (E): CB 25.054 25.054 27.907 -2.853 RESID 161 (E): H 7.842 7.842 8.082 -0.240 RESID 162 (M): N 118.882 118.882 116.237 2.645 RESID 162 (M): C 176.597 176.597 177.353 -0.756 RESID 162 (M): CA 52.646 52.646 57.590 -4.944 RESID 162 (M): CB 30.488 30.488 33.637 -3.149 RESID 162 (M): H 8.420 8.420 8.460 -0.040 RESID 163 (Q): N 119.366 119.366 117.404 1.962 RESID 163 (Q): C 177.397 177.397 176.867 0.530 RESID 163 (Q): CA 59.176 59.176 58.507 0.669 RESID 163 (Q): CB 26.093 26.093 27.116 -1.023 RESID 163 (Q): H 8.615 8.615 8.095 0.520 RESID 164 (V): N 116.957 116.957 120.500 -3.543 RESID 164 (V): C 175.459 175.459 177.637 -2.178 RESID 164 (V): CA 62.852 62.852 65.611 -2.759 RESID 164 (V): CB 30.089 30.089 31.399 -1.310 RESID 164 (V): H 7.938 7.938 8.002 -0.064 RESID 165 (L): N 117.124 117.124 119.455 -2.331 RESID 165 (L): C 177.714 177.714 178.291 -0.577 RESID 165 (L): CA 55.683 55.683 58.064 -2.381 RESID 165 (L): CB 39.678 39.678 41.899 -2.221 RESID 165 (L): H 7.741 7.741 7.673 0.068 RESID 166 (V): N 119.434 119.434 118.150 1.284 RESID 166 (V): C 176.817 176.817 178.061 -1.244 RESID 166 (V): CA 66.848 66.848 65.347 1.500 RESID 166 (V): CB 29.370 29.370 31.144 -1.774 RESID 166 (V): H 7.342 7.342 7.988 -0.646 RESID 167 (S): N 110.775 110.775 115.596 -4.821 RESID 167 (S): C 176.737 176.737 175.940 0.797 RESID 167 (S): CA 60.215 60.215 61.578 -1.363 RESID 167 (S): CB 61.654 61.654 62.723 -1.069 RESID 167 (S): H 8.099 8.099 8.535 -0.436 RESID 168 (R): N 122.916 122.916 119.440 3.476 RESID 168 (R): C 175.439 175.439 177.263 -1.824 RESID 168 (R): CA 60.615 60.615 56.463 4.152 RESID 168 (R): CB 28.011 28.011 30.528 -2.517 RESID 168 (R): H 6.596 6.596 7.318 -0.722 RESID 169 (I): N 118.335 118.335 120.993 -2.658 RESID 169 (I): C 177.779 177.779 177.509 0.270 RESID 169 (I): CA 64.131 64.131 65.586 -1.455 RESID 169 (I): CB 36.961 36.961 37.686 -0.725 RESID 169 (I): H 7.928 7.928 7.842 0.086 RESID 170 (A): N 119.271 119.271 120.940 -1.669 RESID 170 (A): C 179.195 179.195 179.107 0.088 RESID 170 (A): CA 53.902 53.902 55.393 -1.491 RESID 170 (A): CB 16.824 16.824 17.775 -0.951 RESID 170 (A): H 7.672 7.672 7.962 -0.290 RESID 171 (A): N 120.393 120.393 122.008 -1.615 RESID 171 (A): C 180.833 180.833 179.407 1.426 RESID 171 (A): CA 54.142 54.142 54.461 -0.319 RESID 171 (A): CB 16.504 16.504 17.668 -1.164 RESID 171 (A): H 7.258 7.258 7.053 0.205 RESID 172 (W): N 121.501 121.501 118.465 3.036 RESID 172 (W): C 179.350 179.350 178.482 0.868 RESID 172 (W): CA 57.019 57.019 58.883 -1.864 RESID 172 (W): CB 27.292 27.292 28.544 -1.252 RESID 172 (W): H 8.936 8.936 7.281 1.655 RESID 173 (M): N 117.211 117.211 119.758 -2.547 RESID 173 (M): C 176.158 176.158 178.248 -2.090 RESID 173 (M): CA 60.238 60.238 59.255 0.983 RESID 173 (M): CB 28.833 28.833 32.912 -4.079 RESID 173 (M): H 8.885 8.885 8.662 0.223 RESID 174 (A): N 120.901 120.901 120.199 0.702 RESID 174 (A): C 178.875 178.875 179.584 -0.709 RESID 174 (A): CA 54.861 54.861 55.427 -0.566 RESID 174 (A): CB 16.687 16.687 18.019 -1.332 RESID 174 (A): H 8.206 8.206 8.257 -0.051 RESID 175 (T): N 116.591 116.591 117.302 -0.711 RESID 175 (T): C 174.782 174.782 176.510 -1.728 RESID 175 (T): CA 66.209 66.209 66.964 -0.755 RESID 175 (T): CB 68.046 68.046 68.680 -0.634 RESID 175 (T): H 8.530 8.530 7.581 0.949 RESID 176 (Y): N 123.375 123.375 123.223 0.152 RESID 176 (Y): C 179.255 179.255 177.187 2.068 RESID 176 (Y): CA 62.373 62.373 61.087 1.286 RESID 176 (Y): CB 37.863 37.863 38.791 -0.928 RESID 176 (Y): H 8.822 8.822 8.184 0.638 RESID 177 (L): N 119.511 119.511 121.658 -2.147 RESID 177 (L): C 177.979 177.979 178.191 -0.212 RESID 177 (L): CA 58.457 58.457 58.638 -0.180 RESID 177 (L): CB 41.276 41.276 41.736 -0.460 RESID 177 (L): H 8.759 8.759 8.811 -0.052 RESID 178 (N): N 117.233 117.233 116.405 0.828 RESID 178 (N): C 176.021 176.021 176.919 -0.898 RESID 178 (N): CA 55.843 55.843 56.171 -0.328 RESID 178 (N): CB 38.103 38.103 38.393 -0.290 RESID 178 (N): H 8.333 8.333 7.819 0.514 RESID 179 (D): N 115.264 115.264 118.863 -3.599 RESID 179 (D): C 177.557 177.557 177.203 0.354 RESID 179 (D): CA 55.900 55.900 56.748 -0.848 RESID 179 (D): CB 39.279 39.279 41.389 -2.110 RESID 179 (D): H 8.451 8.451 7.865 0.586 RESID 180 (H): N 111.728 111.728 116.277 -4.549 RESID 180 (H): C 175.479 175.479 176.941 -1.462 RESID 180 (H): CA 55.421 55.421 57.393 -1.972 RESID 180 (H): CB 29.609 29.609 32.224 -2.615 RESID 180 (H): H 8.073 8.073 7.847 0.226 RESID 181 (L): N 116.833 116.833 121.292 -4.459 RESID 181 (L): C 176.160 176.160 178.702 -2.542 RESID 181 (L): CA 55.021 55.021 58.679 -3.658 RESID 181 (L): CB 41.756 41.756 41.941 -0.185 RESID 181 (L): H 7.183 7.183 7.483 -0.300 RESID 182 (E): N 121.364 121.364 118.352 3.012 RESID 182 (E): CA 61.014 61.014 61.693 -0.679 RESID 182 (E): CB 25.956 25.956 27.573 -1.617 RESID 182 (E): H 8.596 8.596 8.846 -0.250 RESID 184 (W): N 117.804 117.804 120.768 -2.964 RESID 184 (W): C 179.217 179.217 178.040 1.177 RESID 184 (W): CA 65.672 65.672 59.645 6.027 RESID 184 (W): CB 29.073 29.073 29.867 -0.794 RESID 184 (W): H 7.070 7.070 7.734 -0.664 RESID 185 (I): N 121.825 121.825 119.562 2.263 RESID 185 (I): C 178.655 178.655 178.610 0.045 RESID 185 (I): CA 65.272 65.272 65.168 0.104 RESID 185 (I): CB 35.945 35.945 37.864 -1.919 RESID 185 (I): H 8.396 8.396 8.714 -0.318 RESID 186 (Q): N 116.489 116.489 116.409 0.080 RESID 186 (Q): C 179.035 179.035 176.880 2.155 RESID 186 (Q): CA 57.818 57.818 57.534 0.284 RESID 186 (Q): CB 26.813 26.813 28.184 -1.371 RESID 186 (Q): H 8.374 8.374 7.785 0.589 RESID 187 (E): N 118.764 118.764 119.858 -1.094 RESID 187 (E): C 176.458 176.458 177.623 -1.165 RESID 187 (E): CA 57.019 57.019 57.259 -0.240 RESID 187 (E): CB 28.411 28.411 30.219 -1.808 RESID 187 (E): H 7.515 7.515 7.534 -0.019 RESID 188 (N): N 116.561 116.561 115.708 0.853 RESID 188 (N): C 173.620 173.620 174.775 -1.155 RESID 188 (N): CA 52.863 52.863 53.308 -0.445 RESID 188 (N): CB 36.721 36.721 39.474 -2.753 RESID 188 (N): H 7.092 7.092 7.746 -0.654 RESID 189 (G): N 104.897 104.897 104.881 0.016 RESID 189 (G): C 175.658 175.658 173.129 2.529 RESID 189 (G): CA 44.792 44.792 44.341 0.451 RESID 189 (G): H 7.339 7.339 7.286 0.053 RESID 190 (G): N 108.292 108.292 109.961 -1.669 RESID 190 (G): C 173.021 173.021 174.643 -1.622 RESID 190 (G): CA 43.354 43.354 45.178 -1.824 RESID 190 (G): H 8.462 8.462 9.204 -0.742 RESID 191 (W): N 118.031 118.031 121.427 -3.396 RESID 191 (W): C 178.136 178.136 177.309 0.827 RESID 191 (W): CA 59.416 59.416 60.138 -0.722 RESID 191 (W): CB 28.650 28.650 29.003 -0.353 RESID 191 (W): H 8.673 8.673 8.406 0.267 RESID 192 (D): N 117.298 117.298 118.671 -1.373 RESID 192 (D): C 179.058 179.058 177.723 1.335 RESID 192 (D): CA 56.859 56.859 56.316 0.543 RESID 192 (D): CB 39.279 39.279 39.437 -0.158 RESID 192 (D): H 8.846 8.846 7.968 0.878 RESID 193 (T): N 116.061 116.061 115.364 0.697 RESID 193 (T): C 174.979 174.979 175.982 -1.003 RESID 193 (T): CA 65.649 65.649 64.647 1.002 RESID 193 (T): CB 67.327 67.327 68.375 -1.048 RESID 193 (T): H 7.431 7.431 7.113 0.318 RESID 194 (F): N 121.789 121.789 122.257 -0.468 RESID 194 (F): C 176.418 176.418 177.402 -0.984 RESID 194 (F): CA 61.014 61.014 60.972 0.042 RESID 194 (F): CB 36.881 36.881 39.124 -2.243 RESID 194 (F): H 6.527 6.527 8.264 -1.737 RESID 195 (V): N 116.988 116.988 119.376 -2.388 RESID 195 (V): C 178.078 178.078 178.053 0.025 RESID 195 (V): CA 65.752 65.752 66.391 -0.640 RESID 195 (V): CB 30.488 30.488 30.578 -0.090 RESID 195 (V): H 7.747 7.747 7.942 -0.195 RESID 196 (E): N 120.171 120.171 119.078 1.093 RESID 196 (E): C 177.976 177.976 177.383 0.593 RESID 196 (E): CA 58.320 58.320 59.037 -0.717 RESID 196 (E): CB 28.673 28.673 29.076 -0.403 RESID 196 (E): H 7.497 7.497 7.942 -0.445 RESID 197 (L): N 117.210 117.210 113.531 3.679 RESID 197 (L): C 178.376 178.376 176.120 2.256 RESID 197 (L): CA 55.900 55.900 54.774 1.126 RESID 197 (L): CB 42.395 42.395 41.849 0.546 RESID 197 (L): H 7.626 7.626 7.248 0.378 RESID 198 (Y): N 115.681 115.681 120.701 -5.020 RESID 198 (Y): C 176.577 176.577 176.315 0.262 RESID 198 (Y): CA 58.377 58.377 59.246 -0.869 RESID 198 (Y): CB 37.521 37.521 40.479 -2.958 RESID 198 (Y): H 8.081 8.081 7.812 0.269 RESID 199 (G): N 108.201 108.201 106.916 1.285 RESID 199 (G): C 173.640 173.640 174.559 -0.919 RESID 199 (G): CA 44.553 44.553 45.173 -0.620 RESID 199 (G): H 8.032 8.032 8.044 -0.012 RESID 200 (N): N 118.385 118.385 117.914 0.471 RESID 200 (N): C 175.081 175.081 173.352 1.729 RESID 200 (N): CA 52.784 52.784 53.322 -0.538 RESID 200 (N): CB 37.441 37.441 39.719 -2.278 RESID 200 (N): H 8.300 8.300 7.830 0.470 N HA C CA CB H RESID 6 (Q): 3.988 ----- 0.302 -0.228 0.957 -0.119 RESID 7 (S): 1.806 ----- -0.290 -4.491 -0.870 -0.631 RESID 8 (N): -1.298 ----- 0.210 -2.651 -1.740 0.448 RESID 9 (R): -2.515 ----- -1.506 -1.235 1.085 -0.871 RESID 10 (E): -2.353 ----- 0.612 -3.969 0.211 -0.473 RESID 11 (L): 0.415 ----- -0.844 -0.349 -1.437 0.022 RESID 12 (V): -2.367 ----- -2.129 -0.217 -0.199 -0.480 RESID 13 (V): 0.781 ----- 1.213 -0.014 -2.131 0.111 RESID 14 (D): -1.884 ----- -0.844 0.160 1.073 0.204 RESID 15 (F): -0.666 ----- 0.512 1.095 -0.732 -0.066 RESID 16 (L): -3.780 ----- -2.840 -0.803 -1.473 0.592 RESID 17 (S): -1.435 ----- 0.597 -0.086 -2.037 0.150 RESID 18 (Y): 1.944 ----- 0.968 -1.550 -2.053 0.180 RESID 19 (K): 1.104 ----- 1.394 -1.482 -3.610 0.805 RESID 20 (L): -0.917 ----- 2.931 1.349 -2.510 0.644 RESID 21 (S): 5.315 ----- 4.203 1.994 -0.627 0.925 RESID 22 (Q): 1.277 ----- 1.108 0.727 -2.439 0.092 RESID 23 (K): -1.735 ----- 0.646 -3.308 -3.487 -1.079 RESID 24 (G): -6.431 ----- 0.928 -0.770 ----- -0.816 RESID 25 (Y): 5.396 ----- 0.511 3.358 0.893 0.887 RESID 26 (S): -6.010 ----- -2.183 -1.194 -0.527 0.384 RESID 27 (W): 4.525 ----- -3.014 0.029 0.027 0.796 RESID 28 (S): 0.283 ----- -2.469 6.166 -0.360 0.349 RESID 29 (Q): -0.109 ----- 0.512 -2.508 -0.964 -0.196 RESID 30 (F): -4.802 ----- 0.336 -3.601 -1.982 -0.922 RESID 87 (A): -0.666 ----- -1.049 -2.459 -1.771 -0.870 RESID 88 (A): 1.347 ----- -0.252 3.843 0.401 0.284 RESID 89 (V): 0.517 ----- 0.157 -4.377 -0.397 -0.109 RESID 90 (K): 2.520 ----- -3.002 -3.638 -3.078 0.234 RESID 91 (Q): -2.705 ----- -1.054 -0.140 -1.040 0.501 RESID 92 (A): -4.484 ----- -0.377 -1.318 -1.700 -0.927 RESID 93 (L): 2.037 ----- -0.010 0.474 0.141 0.252 RESID 94 (R): -2.140 ----- -0.274 0.134 -1.573 0.565 RESID 95 (E): -3.021 ----- 0.657 -1.323 -1.402 -0.678 RESID 96 (A): 1.765 ----- 1.402 -0.377 -0.918 1.095 RESID 97 (G): 0.844 ----- 1.956 -1.387 ----- 0.653 RESID 98 (D): 0.414 ----- 0.469 -1.100 -2.726 -0.416 RESID 99 (E): 0.875 ----- 0.286 -5.238 -1.104 0.183 RESID 100 (F): 1.333 ----- 0.923 -3.822 0.822 0.429 RESID 101 (E): -3.925 ----- -1.697 -2.618 -1.222 -0.273 RESID 102 (L): 0.970 ----- ----- -1.283 -0.829 -0.432 RESID 103 (R): -3.111 ----- -0.399 0.519 0.023 -0.073 RESID 104 (Y): -0.216 ----- -2.392 -0.238 -2.175 -0.159 RESID 105 (R): 0.578 ----- 1.359 1.130 -1.272 -1.228 RESID 106 (R): -0.998 ----- 1.080 1.285 -2.587 0.661 RESID 107 (A): 0.922 ----- -0.712 0.925 0.047 0.035 RESID 108 (F): 5.339 ----- 0.036 0.400 0.799 0.267 RESID 109 (S): -3.152 ----- 0.661 -2.241 -1.930 0.063 RESID 110 (D): -3.223 ----- -0.190 -1.480 -2.859 -0.370 RESID 111 (L): 0.399 ----- 0.076 -1.243 -1.127 -0.817 RESID 112 (T): -3.846 ----- -0.397 -1.347 -0.988 0.275 RESID 113 (S): -2.165 ----- -0.693 -1.179 -0.774 -0.116 RESID 114 (Q): -3.791 ----- -1.431 -1.767 -0.518 -0.578 RESID 115 (L): 0.658 ----- -1.007 -0.863 -0.311 -0.689 RESID 116 (H): 2.489 ----- -0.152 -0.354 -0.925 0.323 RESID 117 (I): 7.854 ----- 0.878 -1.215 1.511 0.457 RESID 118 (T): -2.435 ----- ----- -1.997 -5.182 0.106 RESID 120 (G): 1.743 ----- 6.853 -1.231 ----- 0.440 RESID 121 (T): -2.847 ----- 4.308 0.037 -2.621 -0.299 RESID 122 (A): -3.127 ----- 0.505 -1.162 -2.520 -0.505 RESID 123 (Y): 5.041 ----- -1.129 1.200 -1.926 0.946 RESID 124 (Q): -6.477 ----- -0.221 -0.497 -1.942 1.134 RESID 125 (S): -1.540 ----- 3.369 -0.157 -1.355 -0.320 RESID 126 (F): -10.284 ----- -1.917 0.561 -1.404 -1.396 RESID 127 (E): 0.095 ----- -1.672 -1.543 -0.556 0.565 RESID 128 (Q): -4.298 ----- -0.208 -0.566 -1.455 -0.593 RESID 129 (V): -1.112 ----- -0.972 -1.135 -1.068 -0.727 RESID 130 (V): -0.553 ----- 0.232 -0.557 -0.751 -0.425 RESID 131 (N): 0.216 ----- 1.552 -1.686 -2.326 0.004 RESID 132 (E): -1.269 ----- -0.199 -0.806 -2.006 -0.308 RESID 133 (L): 0.276 ----- 0.365 -0.604 -1.820 0.086 RESID 134 (F): -3.511 ----- -0.285 -2.080 -0.419 -0.185 RESID 135 (R): 5.317 ----- 1.053 1.651 -2.510 -0.486 RESID 136 (D): 0.193 ----- -1.345 -1.002 -4.829 1.088 RESID 137 (G): -0.819 ----- -1.376 -1.934 ----- -0.800 RESID 138 (V): -3.648 ----- -0.711 -0.179 1.067 -0.238 RESID 139 (N): -8.170 ----- -0.456 -1.009 -2.224 -1.384 RESID 140 (W): -8.013 ----- 0.359 0.994 -0.532 -0.296 RESID 141 (G): 0.195 ----- 1.564 0.194 ----- -0.395 RESID 142 (R): -0.743 ----- -0.544 0.202 -0.643 0.703 RESID 143 (I): 0.282 ----- 0.425 1.606 -2.351 -0.178 RESID 144 (V): 1.820 ----- -0.046 0.344 0.072 0.749 RESID 145 (A): -1.486 ----- -0.952 -0.871 -1.167 0.036 RESID 146 (F): -0.690 ----- 2.336 -0.694 -1.230 -0.204 RESID 147 (F): 2.139 ----- -0.319 -3.267 0.983 -0.789 RESID 148 (S): -1.834 ----- 1.049 0.808 -0.590 0.426 RESID 149 (F): 3.014 ----- -1.759 -1.680 -0.957 0.816 RESID 150 (G): -0.095 ----- 0.200 0.294 ----- -0.053 RESID 151 (G): -2.728 ----- -1.712 0.234 ----- 0.373 RESID 152 (A): -0.727 ----- -1.669 -0.568 -1.341 0.009 RESID 153 (L): -1.132 ----- 1.247 -1.079 -1.082 0.233 RESID 154 (C): -0.443 ----- 0.445 -2.588 -0.825 -0.491 RESID 155 (V): -3.175 ----- -2.731 -0.705 0.093 0.552 RESID 156 (E): 0.354 ----- -0.996 3.124 -1.452 0.136 RESID 157 (S): -3.106 ----- -0.974 0.105 -2.380 -0.387 RESID 158 (V): -0.780 ----- -3.477 1.132 -1.291 -0.179 RESID 159 (D): 1.533 ----- -0.019 -0.127 -0.993 -0.032 RESID 160 (K): -2.450 ----- -0.812 -0.907 -2.502 0.054 RESID 161 (E): -3.460 ----- -0.917 -1.412 -2.853 -0.240 RESID 162 (M): 2.645 ----- -0.756 -4.944 -3.149 -0.040 RESID 163 (Q): 1.962 ----- 0.530 0.669 -1.023 0.520 RESID 164 (V): -3.543 ----- -2.178 -2.759 -1.310 -0.064 RESID 165 (L): -2.331 ----- -0.577 -2.381 -2.221 0.068 RESID 166 (V): 1.284 ----- -1.244 1.500 -1.774 -0.646 RESID 167 (S): -4.821 ----- 0.797 -1.363 -1.069 -0.436 RESID 168 (R): 3.476 ----- -1.824 4.152 -2.517 -0.722 RESID 169 (I): -2.658 ----- 0.270 -1.455 -0.725 0.086 RESID 170 (A): -1.669 ----- 0.088 -1.491 -0.951 -0.290 RESID 171 (A): -1.615 ----- 1.426 -0.319 -1.164 0.205 RESID 172 (W): 3.036 ----- 0.868 -1.864 -1.252 1.655 RESID 173 (M): -2.547 ----- -2.090 0.983 -4.079 0.223 RESID 174 (A): 0.702 ----- -0.709 -0.566 -1.332 -0.051 RESID 175 (T): -0.711 ----- -1.728 -0.755 -0.634 0.949 RESID 176 (Y): 0.152 ----- 2.068 1.286 -0.928 0.638 RESID 177 (L): -2.147 ----- -0.212 -0.180 -0.460 -0.052 RESID 178 (N): 0.828 ----- -0.898 -0.328 -0.290 0.514 RESID 179 (D): -3.599 ----- 0.354 -0.848 -2.110 0.586 RESID 180 (H): -4.549 ----- -1.462 -1.972 -2.615 0.226 RESID 181 (L): -4.459 ----- -2.542 -3.658 -0.185 -0.300 RESID 182 (E): 3.012 ----- ----- -0.679 -1.617 -0.250 RESID 184 (W): -2.964 ----- 1.177 6.027 -0.794 -0.664 RESID 185 (I): 2.263 ----- 0.045 0.104 -1.919 -0.318 RESID 186 (Q): 0.080 ----- 2.155 0.284 -1.371 0.589 RESID 187 (E): -1.094 ----- -1.165 -0.240 -1.808 -0.019 RESID 188 (N): 0.853 ----- -1.155 -0.445 -2.753 -0.654 RESID 189 (G): 0.016 ----- 2.529 0.451 ----- 0.053 RESID 190 (G): -1.669 ----- -1.622 -1.824 ----- -0.742 RESID 191 (W): -3.396 ----- 0.827 -0.722 -0.353 0.267 RESID 192 (D): -1.373 ----- 1.335 0.543 -0.158 0.878 RESID 193 (T): 0.697 ----- -1.003 1.002 -1.048 0.318 RESID 194 (F): -0.468 ----- -0.984 0.042 -2.243 -1.737 RESID 195 (V): -2.388 ----- 0.025 -0.640 -0.090 -0.195 RESID 196 (E): 1.093 ----- 0.593 -0.717 -0.403 -0.445 RESID 197 (L): 3.679 ----- 2.256 1.126 0.546 0.378 RESID 198 (Y): -5.020 ----- 0.262 -0.869 -2.958 0.269 RESID 199 (G): 1.285 ----- -0.919 -0.620 ----- -0.012 RESID 200 (N): 0.471 ----- 1.729 -0.538 -2.278 0.470 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 138 Average Difference: 0.753 +/- 2.897 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: 1.523 ppm Count: 135 Average Difference: 0.072 +/- 1.527 ppm DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 138 Average Difference: 0.584 +/- 1.777 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 128 Average Difference: 1.262 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 138 Average Difference: 0.016 +/- 0.574 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.682 -4.511 RESID 5 (S): C 174.320 174.320 174.575 -0.255 RESID 5 (S): CA 57.898 57.898 58.647 -0.749 RESID 5 (S): CB 62.533 62.533 63.655 -1.122 RESID 5 (S): H 8.224 8.224 8.644 -0.420 RESID 6 (Q): N 122.369 122.369 118.813 3.556 RESID 6 (Q): C 176.418 176.418 176.096 0.322 RESID 6 (Q): CA 55.900 55.900 55.994 -0.094 RESID 6 (Q): CB 28.810 28.810 27.979 0.831 RESID 6 (Q): H 8.337 8.337 8.491 -0.154 RESID 7 (S): N 116.584 116.584 114.721 1.863 RESID 7 (S): C 175.859 175.859 176.204 -0.345 RESID 7 (S): CA 56.260 56.260 61.013 -4.753 RESID 7 (S): CB 61.916 61.916 62.882 -0.966 RESID 7 (S): H 8.221 8.221 8.874 -0.653 RESID 8 (N): N 119.373 119.373 121.059 -1.686 RESID 8 (N): C 177.259 177.259 177.155 0.104 RESID 8 (N): CA 53.207 53.207 55.845 -2.638 RESID 8 (N): CB 36.664 36.664 38.406 -1.742 RESID 8 (N): H 8.375 8.375 7.906 0.469 RESID 9 (R): N 119.039 119.039 121.535 -2.496 RESID 9 (R): C 176.977 176.977 178.455 -1.478 RESID 9 (R): CA 58.006 58.006 59.142 -1.136 RESID 9 (R): CB 31.310 31.310 30.203 1.107 RESID 9 (R): H 7.815 7.815 8.758 -0.943 RESID 10 (E): N 117.158 117.158 119.669 -2.511 RESID 10 (E): C 179.475 179.475 179.078 0.397 RESID 10 (E): CA 55.497 55.497 59.421 -3.924 RESID 10 (E): CB 28.993 28.993 29.114 -0.121 RESID 10 (E): H 7.949 7.949 8.432 -0.483 RESID 11 (L): N 119.880 119.880 120.231 -0.351 RESID 11 (L): C 178.096 178.096 178.797 -0.701 RESID 11 (L): CA 57.201 57.201 57.725 -0.524 RESID 11 (L): CB 39.918 39.918 41.356 -1.438 RESID 11 (L): H 7.807 7.807 7.439 0.368 RESID 12 (V): N 117.702 117.702 119.600 -1.898 RESID 12 (V): C 176.377 176.377 178.433 -2.056 RESID 12 (V): CA 67.088 67.088 66.934 0.154 RESID 12 (V): CB 30.968 30.968 31.067 -0.099 RESID 12 (V): H 7.690 7.690 7.970 -0.280 RESID 13 (V): N 116.258 116.258 115.766 0.492 RESID 13 (V): C 178.416 178.416 177.252 1.164 RESID 13 (V): CA 65.912 65.912 65.880 0.032 RESID 13 (V): CB 28.593 28.593 30.739 -2.146 RESID 13 (V): H 8.225 8.225 7.991 0.234 RESID 14 (D): N 120.362 120.362 122.306 -1.944 RESID 14 (D): C 177.040 177.040 177.741 -0.701 RESID 14 (D): CA 57.978 57.978 57.432 0.546 RESID 14 (D): CB 42.258 42.258 41.060 1.198 RESID 14 (D): H 7.967 7.967 7.880 0.087 RESID 15 (F): N 119.747 119.747 120.262 -0.515 RESID 15 (F): C 177.876 177.876 177.339 0.537 RESID 15 (F): CA 62.475 62.475 61.271 1.204 RESID 15 (F): CB 38.582 38.582 39.063 -0.481 RESID 15 (F): H 8.308 8.308 8.310 -0.002 RESID 16 (L): N 116.203 116.203 119.715 -3.512 RESID 16 (L): C 175.618 175.618 178.393 -2.775 RESID 16 (L): CA 57.578 57.578 58.133 -0.555 RESID 16 (L): CB 40.340 40.340 41.736 -1.396 RESID 16 (L): H 8.718 8.718 7.828 0.890 RESID 17 (S): N 113.607 113.607 115.434 -1.827 RESID 17 (S): C 176.980 176.980 176.440 0.540 RESID 17 (S): CA 62.150 62.150 62.264 -0.114 RESID 17 (S): CB 60.854 60.854 62.825 -1.971 RESID 17 (S): H 8.338 8.338 8.251 0.087 RESID 18 (Y): N 124.591 124.591 122.613 1.978 RESID 18 (Y): C 177.996 177.996 176.875 1.121 RESID 18 (Y): CA 59.279 59.279 60.679 -1.400 RESID 18 (Y): CB 36.345 36.345 38.405 -2.060 RESID 18 (Y): H 8.228 8.228 8.237 -0.009 RESID 19 (K): N 119.761 119.761 118.362 1.399 RESID 19 (K): C 179.841 179.841 178.540 1.301 RESID 19 (K): CA 56.083 56.083 57.520 -1.437 RESID 19 (K): CB 28.650 28.650 32.376 -3.726 RESID 19 (K): H 8.230 8.230 7.304 0.926 RESID 20 (L): N 118.077 118.077 119.770 -1.693 RESID 20 (L): C 179.654 179.654 177.670 1.984 RESID 20 (L): CA 57.978 57.978 56.928 1.050 RESID 20 (L): CB 39.438 39.438 41.797 -2.359 RESID 20 (L): H 8.534 8.534 8.143 0.391 RESID 21 (S): N 117.073 117.073 111.149 5.924 RESID 21 (S): C 178.204 178.204 174.464 3.740 RESID 21 (S): CA 60.375 60.375 58.218 2.156 RESID 21 (S): CB 61.836 61.836 62.420 -0.584 RESID 21 (S): H 8.239 8.239 7.407 0.832 RESID 22 (Q): N 122.767 122.767 120.996 1.771 RESID 22 (Q): C 176.997 176.997 176.030 0.967 RESID 22 (Q): CA 57.578 57.578 57.859 -0.281 RESID 22 (Q): CB 27.132 27.132 29.526 -2.394 RESID 22 (Q): H 7.632 7.632 7.637 -0.005 RESID 23 (K): N 116.016 116.016 118.820 -2.804 RESID 23 (K): C 175.419 175.419 175.103 0.316 RESID 23 (K): CA 52.943 52.943 56.140 -3.197 RESID 23 (K): CB 31.048 31.048 33.492 -2.444 RESID 23 (K): H 7.167 7.167 8.214 -1.047 RESID 24 (G): N 105.329 105.329 111.160 -5.831 RESID 24 (G): C 173.680 173.680 173.836 -0.156 RESID 24 (G): CA 44.313 44.313 44.756 -0.443 RESID 24 (G): H 7.504 7.504 8.309 -0.805 RESID 25 (Y): N 119.528 119.528 118.694 0.834 RESID 25 (Y): C 174.779 174.779 174.608 0.171 RESID 25 (Y): CA 57.761 57.761 56.491 1.270 RESID 25 (Y): CB 39.301 39.301 37.437 1.864 RESID 25 (Y): H 7.817 7.817 7.696 0.121 RESID 26 (S): N 115.815 115.815 122.035 -6.220 RESID 26 (S): C 173.860 173.860 176.150 -2.290 RESID 26 (S): CA 56.083 56.083 57.599 -1.516 RESID 26 (S): CB 63.275 63.275 63.655 -0.380 RESID 26 (S): H 8.475 8.475 7.838 0.637 RESID 27 (W): N 126.476 126.476 122.363 4.113 RESID 27 (W): C 174.141 174.141 177.234 -3.093 RESID 27 (W): CA 58.400 58.400 58.361 0.039 RESID 27 (W): CB 29.210 29.210 28.924 0.286 RESID 27 (W): H 8.720 8.720 7.497 1.223 RESID 28 (S): N 114.011 114.011 114.850 -0.839 RESID 28 (S): C 172.859 172.859 175.690 -2.831 RESID 28 (S): CA 66.186 66.186 60.514 5.672 RESID 28 (S): CB 61.996 61.996 62.407 -0.411 RESID 28 (S): H 8.034 8.034 7.866 0.168 RESID 29 (Q): N 120.138 120.138 120.233 -0.095 RESID 29 (Q): C 177.250 177.250 176.701 0.549 RESID 29 (Q): CA 55.170 55.170 58.107 -2.937 RESID 29 (Q): CB 28.339 28.339 28.828 -0.489 RESID 29 (Q): H 7.323 7.323 7.431 -0.108 RESID 30 (F): N 113.775 113.775 118.103 -4.328 RESID 30 (F): C 176.814 176.814 176.613 0.201 RESID 30 (F): CA 56.163 56.163 59.036 -2.873 RESID 30 (F): CB 37.840 37.840 39.904 -2.064 RESID 30 (F): H 6.778 6.778 7.320 -0.542 RESID 87 (A): N 124.732 124.732 124.030 0.702 RESID 87 (A): C 175.941 175.941 177.160 -1.219 RESID 87 (A): CA 49.850 49.850 52.015 -2.165 RESID 87 (A): CB 17.566 17.566 19.388 -1.822 RESID 87 (A): H 8.079 8.079 8.683 -0.604 RESID 88 (A): N 121.664 121.664 120.902 0.762 RESID 88 (A): C 177.523 177.523 178.010 -0.487 RESID 88 (A): CA 56.151 56.151 52.438 3.713 RESID 88 (A): CB 17.463 17.463 17.213 0.250 RESID 88 (A): H 7.951 7.951 7.730 0.221 RESID 89 (V): N 119.415 119.415 118.911 0.504 RESID 89 (V): C 176.857 176.857 176.647 0.210 RESID 89 (V): CA 61.836 61.836 66.309 -4.473 RESID 89 (V): CB 31.071 31.071 31.432 -0.361 RESID 89 (V): H 8.161 8.161 8.285 -0.124 RESID 90 (K): N 121.221 121.221 119.321 1.900 RESID 90 (K): C 175.559 175.559 178.293 -2.734 RESID 90 (K): CA 56.083 56.083 59.597 -3.514 RESID 90 (K): CB 28.913 28.913 31.694 -2.781 RESID 90 (K): H 8.529 8.529 8.353 0.176 RESID 91 (Q): N 115.879 115.879 119.216 -3.337 RESID 91 (Q): C 176.950 176.950 178.187 -1.237 RESID 91 (Q): CA 57.921 57.921 58.585 -0.664 RESID 91 (Q): CB 27.235 27.235 27.884 -0.649 RESID 91 (Q): H 7.973 7.973 7.848 0.125 RESID 92 (A): N 119.538 119.538 123.051 -3.513 RESID 92 (A): C 179.537 179.537 179.902 -0.365 RESID 92 (A): CA 54.245 54.245 55.364 -1.119 RESID 92 (A): CB 16.767 16.767 18.287 -1.520 RESID 92 (A): H 7.661 7.661 8.420 -0.759 RESID 93 (L): N 120.236 120.236 118.847 1.389 RESID 93 (L): C 179.075 179.075 179.288 -0.213 RESID 93 (L): CA 57.787 57.787 57.462 0.325 RESID 93 (L): CB 40.557 40.557 40.532 0.025 RESID 93 (L): H 8.544 8.544 8.286 0.258 RESID 94 (R): N 118.361 118.361 120.372 -2.011 RESID 94 (R): C 178.396 178.396 178.609 -0.213 RESID 94 (R): CA 59.736 59.736 59.759 -0.023 RESID 94 (R): CB 28.091 28.091 29.805 -1.714 RESID 94 (R): H 8.057 8.057 8.273 -0.216 RESID 95 (E): N 115.851 115.851 119.158 -3.307 RESID 95 (E): C 179.794 179.794 179.192 0.602 RESID 95 (E): CA 58.217 58.217 59.698 -1.481 RESID 95 (E): CB 28.091 28.091 29.386 -1.295 RESID 95 (E): H 7.737 7.737 8.382 -0.645 RESID 96 (A): N 122.958 122.958 121.081 1.877 RESID 96 (A): C 181.313 181.313 180.081 1.232 RESID 96 (A): CA 54.302 54.302 54.972 -0.670 RESID 96 (A): CB 17.703 17.703 18.524 -0.821 RESID 96 (A): H 8.824 8.824 7.895 0.929 RESID 97 (G): N 108.363 108.363 107.494 0.869 RESID 97 (G): C 178.177 178.177 176.282 1.895 RESID 97 (G): CA 45.991 45.991 47.487 -1.496 RESID 97 (G): H 9.088 9.088 8.464 0.624 RESID 98 (D): N 122.197 122.197 122.209 -0.012 RESID 98 (D): C 178.715 178.715 178.793 -0.078 RESID 98 (D): CA 57.019 57.019 57.829 -0.810 RESID 98 (D): CB 38.479 38.479 40.931 -2.452 RESID 98 (D): H 8.102 8.102 8.477 -0.375 RESID 99 (E): N 120.103 120.103 119.163 0.940 RESID 99 (E): C 179.513 179.513 178.897 0.616 RESID 99 (E): CA 53.752 53.752 59.171 -5.419 RESID 99 (E): CB 28.491 28.491 29.674 -1.183 RESID 99 (E): H 8.115 8.115 7.765 0.350 RESID 100 (F): N 120.218 120.218 118.842 1.376 RESID 100 (F): C 178.618 178.618 177.570 1.048 RESID 100 (F): CA 57.460 57.460 61.357 -3.897 RESID 100 (F): CB 40.336 40.336 39.855 0.481 RESID 100 (F): H 8.535 8.535 8.085 0.450 RESID 101 (E): N 117.531 117.531 121.113 -3.582 RESID 101 (E): C 177.339 177.339 179.081 -1.742 RESID 101 (E): CA 57.601 57.601 60.183 -2.582 RESID 101 (E): CB 28.593 28.593 29.820 -1.227 RESID 101 (E): H 8.032 8.032 8.533 -0.501 RESID 102 (L): N 116.641 116.641 115.704 0.937 RESID 102 (L): CA 56.588 56.588 57.748 -1.160 RESID 102 (L): CB 40.773 40.773 41.503 -0.730 RESID 102 (L): H 7.369 7.369 7.794 -0.425 RESID 103 (R): N 115.854 115.854 118.659 -2.805 RESID 103 (R): C 177.605 177.605 177.747 -0.142 RESID 103 (R): CA 58.987 58.987 58.386 0.601 RESID 103 (R): CB 31.150 31.150 31.184 -0.034 RESID 103 (R): H 7.472 7.472 7.895 -0.423 RESID 104 (Y): N 119.078 119.078 119.454 -0.376 RESID 104 (Y): C 174.962 174.962 177.304 -2.342 RESID 104 (Y): CA 60.841 60.841 61.100 -0.259 RESID 104 (Y): CB 36.628 36.628 38.744 -2.116 RESID 104 (Y): H 7.904 7.904 7.923 -0.019 RESID 105 (R): N 119.378 119.378 118.653 0.725 RESID 105 (R): C 178.395 178.395 177.003 1.392 RESID 105 (R): CA 57.921 57.921 56.702 1.219 RESID 105 (R): CB 27.794 27.794 28.927 -1.133 RESID 105 (R): H 7.195 7.195 8.325 -1.130 RESID 106 (R): N 118.875 118.875 119.987 -1.112 RESID 106 (R): C 177.257 177.257 176.142 1.115 RESID 106 (R): CA 56.915 56.915 55.683 1.232 RESID 106 (R): CB 27.554 27.554 30.314 -2.760 RESID 106 (R): H 8.452 8.452 7.754 0.698 RESID 107 (A): N 121.864 121.864 120.996 0.868 RESID 107 (A): C 175.701 175.701 176.418 -0.717 RESID 107 (A): CA 54.644 54.644 53.612 1.032 RESID 107 (A): CB 17.063 17.063 17.049 0.014 RESID 107 (A): H 7.839 7.839 7.860 -0.021 RESID 108 (F): N 121.984 121.984 116.589 5.395 RESID 108 (F): C 174.982 174.982 174.983 -0.001 RESID 108 (F): CA 57.042 57.042 56.651 0.391 RESID 108 (F): CB 39.838 39.838 39.167 0.671 RESID 108 (F): H 8.392 8.392 8.034 0.358 RESID 109 (S): N 114.585 114.585 117.874 -3.289 RESID 109 (S): C 175.421 175.421 174.806 0.615 RESID 109 (S): CA 55.044 55.044 57.558 -2.514 RESID 109 (S): CB 63.241 63.241 64.629 -1.388 RESID 109 (S): H 7.810 7.810 7.666 0.144 RESID 110 (D): N 119.725 119.725 121.832 -2.107 RESID 110 (D): C 178.196 178.196 178.404 -0.208 RESID 110 (D): CA 55.980 55.980 56.596 -0.616 RESID 110 (D): CB 37.840 37.840 40.250 -2.410 RESID 110 (D): H 8.380 8.380 8.653 -0.273 RESID 111 (L): N 120.827 120.827 120.318 0.509 RESID 111 (L): C 178.804 178.804 178.367 0.437 RESID 111 (L): CA 57.099 57.099 58.580 -1.481 RESID 111 (L): CB 40.797 40.797 41.596 -0.799 RESID 111 (L): H 7.783 7.783 8.352 -0.569 RESID 112 (T): N 109.101 109.101 112.919 -3.818 RESID 112 (T): C 177.157 177.157 177.423 -0.266 RESID 112 (T): CA 64.690 64.690 66.117 -1.427 RESID 112 (T): CB 67.407 67.407 68.295 -0.888 RESID 112 (T): H 8.331 8.331 7.916 0.415 RESID 113 (S): N 115.811 115.811 118.728 -2.917 RESID 113 (S): C 175.319 175.319 176.696 -1.377 RESID 113 (S): CA 59.736 59.736 61.563 -1.827 RESID 113 (S): CB 62.213 62.213 62.920 -0.707 RESID 113 (S): H 7.645 7.645 7.651 -0.006 RESID 114 (Q): N 118.421 118.421 122.602 -4.181 RESID 114 (Q): C 175.978 175.978 178.106 -2.128 RESID 114 (Q): CA 56.459 56.459 58.454 -1.995 RESID 114 (Q): CB 28.011 28.011 28.435 -0.424 RESID 114 (Q): H 7.614 7.614 8.281 -0.667 RESID 115 (L): N 118.236 118.236 118.020 0.216 RESID 115 (L): C 176.198 176.198 177.499 -1.301 RESID 115 (L): CA 54.804 54.804 56.084 -1.280 RESID 115 (L): CB 42.555 42.555 42.721 -0.166 RESID 115 (L): H 7.383 7.383 8.101 -0.718 RESID 116 (H): N 119.694 119.694 116.114 3.580 RESID 116 (H): C 174.122 174.122 174.364 -0.242 RESID 116 (H): CA 56.379 56.379 57.648 -1.269 RESID 116 (H): CB 28.251 28.251 29.103 -0.852 RESID 116 (H): H 8.158 8.158 8.154 0.004 RESID 117 (I): N 122.347 122.347 114.011 8.336 RESID 117 (I): C 176.377 176.377 175.354 1.023 RESID 117 (I): CA 60.717 60.717 62.048 -1.331 RESID 117 (I): CB 37.224 37.224 35.651 1.573 RESID 117 (I): H 8.658 8.658 8.157 0.501 RESID 118 (T): N 115.798 115.798 118.403 -2.605 RESID 118 (T): CA 57.921 57.921 59.589 -1.668 RESID 118 (T): CB 63.434 63.434 68.790 -5.356 RESID 118 (T): H 8.227 8.227 8.130 0.097 RESID 120 (G): N 109.574 109.574 107.929 1.645 RESID 120 (G): C 180.495 180.495 173.644 6.851 RESID 120 (G): CA 44.393 44.393 45.686 -1.293 RESID 120 (G): H 8.429 8.429 7.984 0.445 RESID 121 (T): N 113.419 113.419 116.050 -2.631 RESID 121 (T): C 178.096 178.096 173.765 4.331 RESID 121 (T): CA 62.041 62.041 62.117 -0.076 RESID 121 (T): CB 63.994 63.994 66.650 -2.655 RESID 121 (T): H 7.774 7.774 8.034 -0.260 RESID 122 (A): N 121.876 121.876 125.651 -3.775 RESID 122 (A): C 177.397 177.397 177.093 0.304 RESID 122 (A): CA 52.624 52.624 53.689 -1.065 RESID 122 (A): CB 18.525 18.525 20.717 -2.192 RESID 122 (A): H 7.944 7.944 8.381 -0.437 RESID 123 (Y): N 120.931 120.931 116.737 4.194 RESID 123 (Y): C 176.060 176.060 177.395 -1.335 RESID 123 (Y): CA 60.055 60.055 58.706 1.349 RESID 123 (Y): CB 36.482 36.482 38.477 -1.995 RESID 123 (Y): H 8.748 8.748 7.676 1.072 RESID 124 (Q): N 115.002 115.002 121.017 -6.015 RESID 124 (Q): C 178.098 178.098 178.363 -0.265 RESID 124 (Q): CA 58.640 58.640 58.935 -0.295 RESID 124 (Q): CB 26.516 26.516 28.385 -1.869 RESID 124 (Q): H 8.454 8.454 7.251 1.203 RESID 125 (S): N 114.135 114.135 115.509 -1.374 RESID 125 (S): C 179.557 179.557 176.193 3.364 RESID 125 (S): CA 61.357 61.357 61.523 -0.166 RESID 125 (S): CB 61.357 61.357 62.706 -1.349 RESID 125 (S): H 7.283 7.283 7.634 -0.351 RESID 126 (F): N 113.327 113.327 123.546 -10.219 RESID 126 (F): C 174.879 174.879 176.909 -2.030 RESID 126 (F): CA 61.117 61.117 60.983 0.134 RESID 126 (F): CB 37.703 37.703 39.073 -1.370 RESID 126 (F): H 6.606 6.606 8.137 -1.531 RESID 127 (E): N 119.398 119.398 118.863 0.535 RESID 127 (E): C 176.857 176.857 178.855 -1.998 RESID 127 (E): CA 58.058 58.058 60.018 -1.960 RESID 127 (E): CB 28.890 28.890 29.311 -0.421 RESID 127 (E): H 8.546 8.546 7.849 0.697 RESID 128 (Q): N 114.754 114.754 119.715 -4.961 RESID 128 (Q): C 178.356 178.356 178.384 -0.028 RESID 128 (Q): CA 58.080 58.080 58.713 -0.633 RESID 128 (Q): CB 26.995 26.995 28.448 -1.453 RESID 128 (Q): H 7.525 7.525 8.241 -0.716 RESID 129 (V): N 118.194 118.194 118.747 -0.553 RESID 129 (V): C 177.756 177.756 178.929 -1.173 RESID 129 (V): CA 65.090 65.090 66.295 -1.205 RESID 129 (V): CB 30.249 30.249 31.466 -1.217 RESID 129 (V): H 7.036 7.036 7.830 -0.794 RESID 130 (V): N 119.459 119.459 120.304 -0.845 RESID 130 (V): C 177.714 177.714 178.215 -0.501 RESID 130 (V): CA 65.409 65.409 66.360 -0.951 RESID 130 (V): CB 29.472 29.472 30.608 -1.136 RESID 130 (V): H 7.831 7.831 8.465 -0.634 RESID 131 (N): N 117.212 117.212 117.471 -0.259 RESID 131 (N): C 178.775 178.775 177.218 1.557 RESID 131 (N): CA 54.644 54.644 56.457 -1.813 RESID 131 (N): CB 36.265 36.265 38.499 -2.235 RESID 131 (N): H 8.374 8.374 8.589 -0.215 RESID 132 (E): N 118.393 118.393 119.964 -1.571 RESID 132 (E): C 179.097 179.097 178.521 0.576 RESID 132 (E): CA 57.978 57.978 58.825 -0.847 RESID 132 (E): CB 27.372 27.372 29.341 -1.969 RESID 132 (E): H 7.226 7.226 7.577 -0.351 RESID 133 (L): N 120.835 120.835 119.478 1.357 RESID 133 (L): C 178.016 178.016 177.970 0.046 RESID 133 (L): CA 56.802 56.802 57.526 -0.724 RESID 133 (L): CB 39.781 39.781 41.490 -1.709 RESID 133 (L): H 7.467 7.467 7.489 -0.022 RESID 134 (F): N 112.847 112.847 117.807 -4.960 RESID 134 (F): C 176.258 176.258 177.488 -1.230 RESID 134 (F): CA 56.539 56.539 60.931 -4.392 RESID 134 (F): CB 37.863 37.863 38.499 -0.636 RESID 134 (F): H 6.926 6.926 7.431 -0.505 RESID 135 (R): N 123.664 123.664 117.604 6.060 RESID 135 (R): C 176.957 176.957 177.076 -0.119 RESID 135 (R): CA 58.937 58.937 58.252 0.685 RESID 135 (R): CB 28.011 28.011 30.433 -2.422 RESID 135 (R): H 7.144 7.144 7.789 -0.645 RESID 136 (D): N 116.448 116.448 116.178 0.270 RESID 136 (D): C 175.339 175.339 177.004 -1.665 RESID 136 (D): CA 53.343 53.343 54.236 -0.893 RESID 136 (D): CB 39.598 39.598 44.394 -4.796 RESID 136 (D): H 8.607 8.607 7.544 1.063 RESID 137 (G): N 108.506 108.506 108.826 -0.320 RESID 137 (G): C 172.324 172.324 173.900 -1.576 RESID 137 (G): CA 42.795 42.795 44.614 -1.819 RESID 137 (G): H 7.468 7.468 8.339 -0.871 RESID 138 (V): N 120.519 120.519 123.817 -3.298 RESID 138 (V): C 174.160 174.160 174.687 -0.527 RESID 138 (V): CA 61.893 61.893 61.649 0.244 RESID 138 (V): CB 30.808 30.808 29.506 1.302 RESID 138 (V): H 8.181 8.181 8.377 -0.196 RESID 139 (N): N 115.573 115.573 122.136 -6.563 RESID 139 (N): C 174.959 174.959 175.494 -0.535 RESID 139 (N): CA 51.025 51.025 51.689 -0.664 RESID 139 (N): CB 38.639 38.639 40.291 -1.652 RESID 139 (N): H 6.261 6.261 7.520 -1.259 RESID 140 (W): N 118.231 118.231 126.685 -8.454 RESID 140 (W): C 177.976 177.976 177.650 0.326 RESID 140 (W): CA 60.135 60.135 59.428 0.707 RESID 140 (W): CB 29.609 29.609 30.028 -0.419 RESID 140 (W): H 8.413 8.413 9.194 -0.781 RESID 141 (G): N 106.238 106.238 105.722 0.516 RESID 141 (G): C 177.297 177.297 175.743 1.554 RESID 141 (G): CA 46.471 46.471 46.477 -0.006 RESID 141 (G): H 8.494 8.494 8.692 -0.198 RESID 142 (R): N 121.156 121.156 122.172 -1.016 RESID 142 (R): C 177.457 177.457 177.877 -0.420 RESID 142 (R): CA 57.498 57.498 57.096 0.402 RESID 142 (R): CB 29.609 29.609 30.078 -0.469 RESID 142 (R): H 8.104 8.104 7.459 0.645 RESID 143 (I): N 120.888 120.888 120.680 0.208 RESID 143 (I): C 177.756 177.756 176.981 0.775 RESID 143 (I): CA 65.889 65.889 64.672 1.217 RESID 143 (I): CB 35.603 35.603 37.833 -2.229 RESID 143 (I): H 7.696 7.696 7.656 0.040 RESID 144 (V): N 120.958 120.958 118.756 2.202 RESID 144 (V): C 177.557 177.557 177.542 0.015 RESID 144 (V): CA 67.088 67.088 66.367 0.721 RESID 144 (V): CB 30.089 30.089 30.168 -0.079 RESID 144 (V): H 8.229 8.229 7.428 0.801 RESID 145 (A): N 121.229 121.229 122.750 -1.521 RESID 145 (A): C 177.999 177.999 178.978 -0.979 RESID 145 (A): CA 54.062 54.062 54.949 -0.887 RESID 145 (A): CB 16.983 16.983 18.188 -1.205 RESID 145 (A): H 7.579 7.579 7.487 0.092 RESID 146 (F): N 119.338 119.338 120.108 -0.770 RESID 146 (F): C 179.432 179.432 177.101 2.331 RESID 146 (F): CA 61.169 61.169 61.566 -0.397 RESID 146 (F): CB 37.863 37.863 38.889 -1.026 RESID 146 (F): H 7.985 7.985 8.256 -0.271 RESID 147 (F): N 119.900 119.900 117.214 2.686 RESID 147 (F): C 177.399 177.399 177.881 -0.482 RESID 147 (F): CA 59.119 59.119 60.923 -1.804 RESID 147 (F): CB 39.438 39.438 37.917 1.521 RESID 147 (F): H 7.824 7.824 8.090 -0.266 RESID 148 (S): N 114.725 114.725 116.719 -1.994 RESID 148 (S): C 177.357 177.357 176.175 1.182 RESID 148 (S): CA 63.115 63.115 62.097 1.018 RESID 148 (S): CB 61.893 61.893 62.260 -0.366 RESID 148 (S): H 8.423 8.423 7.880 0.543 RESID 149 (F): N 124.361 124.361 121.436 2.925 RESID 149 (F): C 176.338 176.338 178.129 -1.791 RESID 149 (F): CA 59.336 59.336 61.528 -2.192 RESID 149 (F): CB 37.281 37.281 38.552 -1.271 RESID 149 (F): H 9.097 9.097 8.357 0.740 RESID 150 (G): N 105.935 105.935 105.920 0.015 RESID 150 (G): C 176.398 176.398 176.152 0.246 RESID 150 (G): CA 47.030 47.030 46.709 0.321 RESID 150 (G): H 7.937 7.937 7.967 -0.030 RESID 151 (G): N 107.449 107.449 110.244 -2.795 RESID 151 (G): C 174.300 174.300 175.859 -1.559 RESID 151 (G): CA 46.950 46.950 46.695 0.255 RESID 151 (G): H 8.803 8.803 8.259 0.544 RESID 152 (A): N 124.384 124.384 124.920 -0.536 RESID 152 (A): C 177.636 177.636 179.307 -1.671 RESID 152 (A): CA 54.142 54.142 54.689 -0.547 RESID 152 (A): CB 17.063 17.063 18.358 -1.295 RESID 152 (A): H 8.232 8.232 8.001 0.231 RESID 153 (L): N 118.871 118.871 120.133 -1.262 RESID 153 (L): C 179.937 179.937 178.698 1.239 RESID 153 (L): CA 56.588 56.588 57.792 -1.204 RESID 153 (L): CB 40.660 40.660 41.721 -1.061 RESID 153 (L): H 8.159 8.159 7.874 0.285 RESID 154 (C): N 118.554 118.554 118.738 -0.184 RESID 154 (C): C 177.332 177.332 176.961 0.371 RESID 154 (C): CA 60.296 60.296 62.679 -2.383 RESID 154 (C): CB 25.237 25.237 26.016 -0.779 RESID 154 (C): H 8.049 8.049 8.493 -0.444 RESID 155 (V): N 118.474 118.474 122.189 -3.715 RESID 155 (V): C 175.723 175.723 178.470 -2.747 RESID 155 (V): CA 66.129 66.129 67.083 -0.954 RESID 155 (V): CB 30.728 30.728 30.798 -0.070 RESID 155 (V): H 8.016 8.016 7.507 0.509 RESID 156 (E): N 119.114 119.114 118.477 0.637 RESID 156 (E): C 178.036 178.036 179.017 -0.981 RESID 156 (E): CA 61.278 61.278 58.161 3.117 RESID 156 (E): CB 27.452 27.452 28.930 -1.478 RESID 156 (E): H 8.025 8.025 7.963 0.062 RESID 157 (S): N 113.391 113.391 116.542 -3.151 RESID 157 (S): C 175.299 175.299 176.229 -0.930 RESID 157 (S): CA 62.373 62.373 62.338 0.035 RESID 157 (S): CB 60.854 60.854 63.227 -2.373 RESID 157 (S): H 7.629 7.629 7.918 -0.289 RESID 158 (V): N 120.493 120.493 121.219 -0.726 RESID 158 (V): C 173.977 173.977 177.527 -3.550 RESID 158 (V): CA 65.729 65.729 64.562 1.167 RESID 158 (V): CB 29.609 29.609 31.033 -1.424 RESID 158 (V): H 7.374 7.374 7.618 -0.244 RESID 159 (D): N 123.215 123.215 121.802 1.413 RESID 159 (D): C 177.696 177.696 177.649 0.047 RESID 159 (D): CA 56.619 56.619 56.665 -0.046 RESID 159 (D): CB 39.918 39.918 40.972 -1.054 RESID 159 (D): H 8.309 8.309 8.244 0.065 RESID 160 (K): N 115.648 115.648 117.943 -2.295 RESID 160 (K): C 174.839 174.839 175.552 -0.713 RESID 160 (K): CA 55.101 55.101 55.778 -0.677 RESID 160 (K): CB 30.488 30.488 33.009 -2.521 RESID 160 (K): H 7.541 7.541 7.494 0.047 RESID 161 (E): N 113.911 113.911 118.216 -4.305 RESID 161 (E): C 175.781 175.781 176.609 -0.828 RESID 161 (E): CA 56.779 56.779 58.129 -1.350 RESID 161 (E): CB 25.054 25.054 28.186 -3.132 RESID 161 (E): H 7.842 7.842 7.898 -0.056 RESID 162 (M): N 118.882 118.882 116.615 2.267 RESID 162 (M): C 176.597 176.597 177.241 -0.644 RESID 162 (M): CA 52.646 52.646 57.378 -4.732 RESID 162 (M): CB 30.488 30.488 33.762 -3.274 RESID 162 (M): H 8.420 8.420 8.741 -0.321 RESID 163 (Q): N 119.366 119.366 117.611 1.755 RESID 163 (Q): C 177.397 177.397 176.901 0.496 RESID 163 (Q): CA 59.176 59.176 58.543 0.633 RESID 163 (Q): CB 26.093 26.093 27.142 -1.049 RESID 163 (Q): H 8.615 8.615 8.057 0.558 RESID 164 (V): N 116.957 116.957 120.592 -3.635 RESID 164 (V): C 175.459 175.459 177.626 -2.167 RESID 164 (V): CA 62.852 62.852 65.736 -2.884 RESID 164 (V): CB 30.089 30.089 31.386 -1.297 RESID 164 (V): H 7.938 7.938 8.002 -0.064 RESID 165 (L): N 117.124 117.124 119.037 -1.913 RESID 165 (L): C 177.714 177.714 178.307 -0.593 RESID 165 (L): CA 55.683 55.683 58.029 -2.346 RESID 165 (L): CB 39.678 39.678 41.946 -2.268 RESID 165 (L): H 7.741 7.741 7.696 0.045 RESID 166 (V): N 119.434 119.434 118.292 1.142 RESID 166 (V): C 176.817 176.817 177.990 -1.173 RESID 166 (V): CA 66.848 66.848 65.502 1.346 RESID 166 (V): CB 29.370 29.370 31.140 -1.770 RESID 166 (V): H 7.342 7.342 7.839 -0.497 RESID 167 (S): N 110.775 110.775 115.856 -5.081 RESID 167 (S): C 176.737 176.737 176.332 0.405 RESID 167 (S): CA 60.215 60.215 61.732 -1.517 RESID 167 (S): CB 61.654 61.654 62.525 -0.871 RESID 167 (S): H 8.099 8.099 8.631 -0.532 RESID 168 (R): N 122.916 122.916 119.787 3.129 RESID 168 (R): C 175.439 175.439 177.436 -1.997 RESID 168 (R): CA 60.615 60.615 56.733 3.882 RESID 168 (R): CB 28.011 28.011 30.372 -2.361 RESID 168 (R): H 6.596 6.596 7.430 -0.834 RESID 169 (I): N 118.335 118.335 120.979 -2.644 RESID 169 (I): C 177.779 177.779 177.607 0.172 RESID 169 (I): CA 64.131 64.131 65.529 -1.398 RESID 169 (I): CB 36.961 36.961 37.711 -0.750 RESID 169 (I): H 7.928 7.928 7.670 0.258 RESID 170 (A): N 119.271 119.271 121.348 -2.077 RESID 170 (A): C 179.195 179.195 179.116 0.079 RESID 170 (A): CA 53.902 53.902 55.538 -1.636 RESID 170 (A): CB 16.824 16.824 17.798 -0.974 RESID 170 (A): H 7.672 7.672 7.963 -0.291 RESID 171 (A): N 120.393 120.393 121.906 -1.513 RESID 171 (A): C 180.833 180.833 179.668 1.165 RESID 171 (A): CA 54.142 54.142 54.438 -0.296 RESID 171 (A): CB 16.504 16.504 17.678 -1.174 RESID 171 (A): H 7.258 7.258 7.107 0.151 RESID 172 (W): N 121.501 121.501 118.414 3.087 RESID 172 (W): C 179.350 179.350 178.538 0.812 RESID 172 (W): CA 57.019 57.019 58.665 -1.646 RESID 172 (W): CB 27.292 27.292 28.689 -1.397 RESID 172 (W): H 8.936 8.936 7.362 1.574 RESID 173 (M): N 117.211 117.211 120.108 -2.897 RESID 173 (M): C 176.158 176.158 178.303 -2.145 RESID 173 (M): CA 60.238 60.238 59.320 0.918 RESID 173 (M): CB 28.833 28.833 32.949 -4.116 RESID 173 (M): H 8.885 8.885 8.703 0.182 RESID 174 (A): N 120.901 120.901 120.678 0.223 RESID 174 (A): C 178.875 178.875 179.567 -0.692 RESID 174 (A): CA 54.861 54.861 55.480 -0.619 RESID 174 (A): CB 16.687 16.687 18.055 -1.368 RESID 174 (A): H 8.206 8.206 8.252 -0.046 RESID 175 (T): N 116.591 116.591 117.470 -0.879 RESID 175 (T): C 174.782 174.782 176.690 -1.908 RESID 175 (T): CA 66.209 66.209 67.137 -0.928 RESID 175 (T): CB 68.046 68.046 68.701 -0.655 RESID 175 (T): H 8.530 8.530 7.902 0.628 RESID 176 (Y): N 123.375 123.375 122.820 0.555 RESID 176 (Y): C 179.255 179.255 177.275 1.980 RESID 176 (Y): CA 62.373 62.373 60.880 1.493 RESID 176 (Y): CB 37.863 37.863 38.805 -0.942 RESID 176 (Y): H 8.822 8.822 8.428 0.394 RESID 177 (L): N 119.511 119.511 122.089 -2.578 RESID 177 (L): C 177.979 177.979 178.303 -0.324 RESID 177 (L): CA 58.457 58.457 58.429 0.028 RESID 177 (L): CB 41.276 41.276 41.754 -0.478 RESID 177 (L): H 8.759 8.759 8.614 0.145 RESID 178 (N): N 117.233 117.233 116.573 0.660 RESID 178 (N): C 176.021 176.021 176.807 -0.786 RESID 178 (N): CA 55.843 55.843 56.155 -0.312 RESID 178 (N): CB 38.103 38.103 38.441 -0.338 RESID 178 (N): H 8.333 8.333 7.920 0.413 RESID 179 (D): N 115.264 115.264 118.942 -3.678 RESID 179 (D): C 177.557 177.557 176.940 0.617 RESID 179 (D): CA 55.900 55.900 56.520 -0.620 RESID 179 (D): CB 39.279 39.279 41.380 -2.101 RESID 179 (D): H 8.451 8.451 7.820 0.631 RESID 180 (H): N 111.728 111.728 115.976 -4.248 RESID 180 (H): C 175.479 175.479 176.702 -1.223 RESID 180 (H): CA 55.421 55.421 56.940 -1.519 RESID 180 (H): CB 29.609 29.609 31.973 -2.364 RESID 180 (H): H 8.073 8.073 7.855 0.218 RESID 181 (L): N 116.833 116.833 121.430 -4.597 RESID 181 (L): C 176.160 176.160 178.708 -2.548 RESID 181 (L): CA 55.021 55.021 58.725 -3.704 RESID 181 (L): CB 41.756 41.756 41.839 -0.083 RESID 181 (L): H 7.183 7.183 7.568 -0.385 RESID 182 (E): N 121.364 121.364 118.327 3.037 RESID 182 (E): CA 61.014 61.014 61.638 -0.624 RESID 182 (E): CB 25.956 25.956 27.650 -1.694 RESID 182 (E): H 8.596 8.596 8.822 -0.226 RESID 184 (W): N 117.804 117.804 119.799 -1.995 RESID 184 (W): C 179.217 179.217 177.908 1.309 RESID 184 (W): CA 65.672 65.672 59.562 6.110 RESID 184 (W): CB 29.073 29.073 30.172 -1.099 RESID 184 (W): H 7.070 7.070 7.862 -0.792 RESID 185 (I): N 121.825 121.825 119.343 2.482 RESID 185 (I): C 178.655 178.655 178.285 0.370 RESID 185 (I): CA 65.272 65.272 65.054 0.218 RESID 185 (I): CB 35.945 35.945 37.942 -1.997 RESID 185 (I): H 8.396 8.396 8.527 -0.131 RESID 186 (Q): N 116.489 116.489 115.955 0.534 RESID 186 (Q): C 179.035 179.035 176.529 2.506 RESID 186 (Q): CA 57.818 57.818 56.719 1.099 RESID 186 (Q): CB 26.813 26.813 27.769 -0.956 RESID 186 (Q): H 8.374 8.374 7.745 0.629 RESID 187 (E): N 118.764 118.764 119.848 -1.084 RESID 187 (E): C 176.458 176.458 177.241 -0.783 RESID 187 (E): CA 57.019 57.019 57.134 -0.115 RESID 187 (E): CB 28.411 28.411 30.615 -2.204 RESID 187 (E): H 7.515 7.515 7.716 -0.201 RESID 188 (N): N 116.561 116.561 115.743 0.818 RESID 188 (N): C 173.620 173.620 174.663 -1.043 RESID 188 (N): CA 52.863 52.863 52.826 0.037 RESID 188 (N): CB 36.721 36.721 40.519 -3.798 RESID 188 (N): H 7.092 7.092 7.634 -0.542 RESID 189 (G): N 104.897 104.897 104.721 0.176 RESID 189 (G): C 175.658 175.658 172.788 2.870 RESID 189 (G): CA 44.792 44.792 44.534 0.258 RESID 189 (G): H 7.339 7.339 7.332 0.007 RESID 190 (G): N 108.292 108.292 109.295 -1.003 RESID 190 (G): C 173.021 173.021 174.693 -1.672 RESID 190 (G): CA 43.354 43.354 45.044 -1.690 RESID 190 (G): H 8.462 8.462 9.467 -1.005 RESID 191 (W): N 118.031 118.031 121.377 -3.346 RESID 191 (W): C 178.136 178.136 177.196 0.940 RESID 191 (W): CA 59.416 59.416 60.355 -0.939 RESID 191 (W): CB 28.650 28.650 29.055 -0.405 RESID 191 (W): H 8.673 8.673 8.458 0.215 RESID 192 (D): N 117.298 117.298 118.807 -1.509 RESID 192 (D): C 179.058 179.058 177.709 1.349 RESID 192 (D): CA 56.859 56.859 56.339 0.520 RESID 192 (D): CB 39.279 39.279 39.789 -0.510 RESID 192 (D): H 8.846 8.846 7.968 0.878 RESID 193 (T): N 116.061 116.061 114.583 1.478 RESID 193 (T): C 174.979 174.979 176.122 -1.143 RESID 193 (T): CA 65.649 65.649 64.513 1.136 RESID 193 (T): CB 67.327 67.327 68.412 -1.085 RESID 193 (T): H 7.431 7.431 7.492 -0.061 RESID 194 (F): N 121.789 121.789 122.921 -1.132 RESID 194 (F): C 176.418 176.418 177.501 -1.083 RESID 194 (F): CA 61.014 61.014 61.049 -0.035 RESID 194 (F): CB 36.881 36.881 39.282 -2.401 RESID 194 (F): H 6.527 6.527 8.245 -1.718 RESID 195 (V): N 116.988 116.988 118.843 -1.855 RESID 195 (V): C 178.078 178.078 177.833 0.245 RESID 195 (V): CA 65.752 65.752 66.257 -0.505 RESID 195 (V): CB 30.488 30.488 30.568 -0.080 RESID 195 (V): H 7.747 7.747 8.336 -0.589 RESID 196 (E): N 120.171 120.171 119.021 1.150 RESID 196 (E): C 177.976 177.976 177.894 0.082 RESID 196 (E): CA 58.320 58.320 59.241 -0.921 RESID 196 (E): CB 28.673 28.673 29.224 -0.551 RESID 196 (E): H 7.497 7.497 7.927 -0.430 RESID 197 (L): N 117.210 117.210 113.257 3.953 RESID 197 (L): C 178.376 178.376 176.678 1.698 RESID 197 (L): CA 55.900 55.900 55.182 0.718 RESID 197 (L): CB 42.395 42.395 41.972 0.423 RESID 197 (L): H 7.626 7.626 7.358 0.268 RESID 198 (Y): N 115.681 115.681 120.228 -4.547 RESID 198 (Y): C 176.577 176.577 176.495 0.082 RESID 198 (Y): CA 58.377 58.377 59.145 -0.768 RESID 198 (Y): CB 37.521 37.521 40.166 -2.645 RESID 198 (Y): H 8.081 8.081 7.671 0.410 RESID 199 (G): N 108.201 108.201 105.975 2.226 RESID 199 (G): C 173.640 173.640 175.006 -1.366 RESID 199 (G): CA 44.553 44.553 45.285 -0.732 RESID 199 (G): H 8.032 8.032 8.240 -0.208 RESID 200 (N): N 118.385 118.385 118.898 -0.513 RESID 200 (N): C 175.081 175.081 173.977 1.104 RESID 200 (N): CA 52.784 52.784 52.795 -0.011 RESID 200 (N): CB 37.441 37.441 39.529 -2.087 RESID 200 (N): H 8.300 8.300 8.218 0.082 N HA C CA CB H RESID 6 (Q): 3.556 ----- 0.322 -0.094 0.831 -0.154 RESID 7 (S): 1.863 ----- -0.345 -4.753 -0.966 -0.653 RESID 8 (N): -1.686 ----- 0.104 -2.638 -1.742 0.469 RESID 9 (R): -2.496 ----- -1.478 -1.136 1.107 -0.943 RESID 10 (E): -2.511 ----- 0.397 -3.924 -0.121 -0.483 RESID 11 (L): -0.351 ----- -0.701 -0.524 -1.438 0.368 RESID 12 (V): -1.898 ----- -2.056 0.154 -0.099 -0.280 RESID 13 (V): 0.492 ----- 1.164 0.032 -2.146 0.234 RESID 14 (D): -1.944 ----- -0.701 0.546 1.198 0.087 RESID 15 (F): -0.515 ----- 0.537 1.204 -0.481 -0.002 RESID 16 (L): -3.512 ----- -2.775 -0.555 -1.396 0.890 RESID 17 (S): -1.827 ----- 0.540 -0.114 -1.971 0.087 RESID 18 (Y): 1.978 ----- 1.121 -1.400 -2.060 -0.009 RESID 19 (K): 1.399 ----- 1.301 -1.437 -3.726 0.926 RESID 20 (L): -1.693 ----- 1.984 1.050 -2.359 0.391 RESID 21 (S): 5.924 ----- 3.740 2.156 -0.584 0.832 RESID 22 (Q): 1.771 ----- 0.967 -0.281 -2.394 -0.005 RESID 23 (K): -2.804 ----- 0.316 -3.197 -2.444 -1.047 RESID 24 (G): -5.831 ----- -0.156 -0.443 ----- -0.805 RESID 25 (Y): 0.834 ----- 0.171 1.270 1.864 0.121 RESID 26 (S): -6.220 ----- -2.290 -1.516 -0.380 0.637 RESID 27 (W): 4.113 ----- -3.093 0.039 0.286 1.223 RESID 28 (S): -0.839 ----- -2.831 5.672 -0.411 0.168 RESID 29 (Q): -0.095 ----- 0.549 -2.937 -0.489 -0.108 RESID 30 (F): -4.328 ----- 0.201 -2.873 -2.064 -0.542 RESID 87 (A): 0.702 ----- -1.219 -2.165 -1.822 -0.604 RESID 88 (A): 0.762 ----- -0.487 3.713 0.250 0.221 RESID 89 (V): 0.504 ----- 0.210 -4.473 -0.361 -0.124 RESID 90 (K): 1.900 ----- -2.734 -3.514 -2.781 0.176 RESID 91 (Q): -3.337 ----- -1.237 -0.664 -0.649 0.125 RESID 92 (A): -3.513 ----- -0.365 -1.119 -1.520 -0.759 RESID 93 (L): 1.389 ----- -0.213 0.325 0.025 0.258 RESID 94 (R): -2.011 ----- -0.213 -0.023 -1.714 -0.216 RESID 95 (E): -3.307 ----- 0.602 -1.481 -1.295 -0.645 RESID 96 (A): 1.877 ----- 1.232 -0.670 -0.821 0.929 RESID 97 (G): 0.869 ----- 1.895 -1.496 ----- 0.624 RESID 98 (D): -0.012 ----- -0.078 -0.810 -2.452 -0.375 RESID 99 (E): 0.940 ----- 0.616 -5.419 -1.183 0.350 RESID 100 (F): 1.376 ----- 1.048 -3.897 0.481 0.450 RESID 101 (E): -3.582 ----- -1.742 -2.582 -1.227 -0.501 RESID 102 (L): 0.937 ----- ----- -1.160 -0.730 -0.425 RESID 103 (R): -2.805 ----- -0.142 0.601 -0.034 -0.423 RESID 104 (Y): -0.376 ----- -2.342 -0.259 -2.116 -0.019 RESID 105 (R): 0.725 ----- 1.392 1.219 -1.133 -1.130 RESID 106 (R): -1.112 ----- 1.115 1.232 -2.760 0.698 RESID 107 (A): 0.868 ----- -0.717 1.032 0.014 -0.021 RESID 108 (F): 5.395 ----- -0.001 0.391 0.671 0.358 RESID 109 (S): -3.289 ----- 0.615 -2.514 -1.388 0.144 RESID 110 (D): -2.107 ----- -0.208 -0.616 -2.410 -0.273 RESID 111 (L): 0.509 ----- 0.437 -1.481 -0.799 -0.569 RESID 112 (T): -3.818 ----- -0.266 -1.427 -0.888 0.415 RESID 113 (S): -2.917 ----- -1.377 -1.827 -0.707 -0.006 RESID 114 (Q): -4.181 ----- -2.128 -1.995 -0.424 -0.667 RESID 115 (L): 0.216 ----- -1.301 -1.280 -0.166 -0.718 RESID 116 (H): 3.580 ----- -0.242 -1.269 -0.852 0.004 RESID 117 (I): 8.336 ----- 1.023 -1.331 1.573 0.501 RESID 118 (T): -2.605 ----- ----- -1.668 -5.356 0.097 RESID 120 (G): 1.645 ----- 6.851 -1.293 ----- 0.445 RESID 121 (T): -2.631 ----- 4.331 -0.076 -2.655 -0.260 RESID 122 (A): -3.775 ----- 0.304 -1.065 -2.192 -0.437 RESID 123 (Y): 4.194 ----- -1.335 1.349 -1.995 1.072 RESID 124 (Q): -6.015 ----- -0.265 -0.295 -1.869 1.203 RESID 125 (S): -1.374 ----- 3.364 -0.166 -1.349 -0.351 RESID 126 (F): -10.219 ----- -2.030 0.134 -1.370 -1.531 RESID 127 (E): 0.535 ----- -1.998 -1.960 -0.421 0.697 RESID 128 (Q): -4.961 ----- -0.028 -0.633 -1.453 -0.716 RESID 129 (V): -0.553 ----- -1.173 -1.205 -1.217 -0.794 RESID 130 (V): -0.845 ----- -0.501 -0.951 -1.136 -0.634 RESID 131 (N): -0.259 ----- 1.557 -1.813 -2.235 -0.215 RESID 132 (E): -1.571 ----- 0.576 -0.847 -1.969 -0.351 RESID 133 (L): 1.357 ----- 0.046 -0.724 -1.709 -0.022 RESID 134 (F): -4.960 ----- -1.230 -4.392 -0.636 -0.505 RESID 135 (R): 6.060 ----- -0.119 0.685 -2.422 -0.645 RESID 136 (D): 0.270 ----- -1.665 -0.893 -4.796 1.063 RESID 137 (G): -0.320 ----- -1.576 -1.819 ----- -0.871 RESID 138 (V): -3.298 ----- -0.527 0.244 1.302 -0.196 RESID 139 (N): -6.563 ----- -0.535 -0.664 -1.652 -1.259 RESID 140 (W): -8.454 ----- 0.326 0.707 -0.419 -0.781 RESID 141 (G): 0.516 ----- 1.554 -0.006 ----- -0.198 RESID 142 (R): -1.016 ----- -0.420 0.402 -0.469 0.645 RESID 143 (I): 0.208 ----- 0.775 1.217 -2.229 0.040 RESID 144 (V): 2.202 ----- 0.015 0.721 -0.079 0.801 RESID 145 (A): -1.521 ----- -0.979 -0.887 -1.205 0.092 RESID 146 (F): -0.770 ----- 2.331 -0.397 -1.026 -0.271 RESID 147 (F): 2.686 ----- -0.482 -1.804 1.521 -0.266 RESID 148 (S): -1.994 ----- 1.182 1.018 -0.366 0.543 RESID 149 (F): 2.925 ----- -1.791 -2.192 -1.271 0.740 RESID 150 (G): 0.015 ----- 0.246 0.321 ----- -0.030 RESID 151 (G): -2.795 ----- -1.559 0.255 ----- 0.544 RESID 152 (A): -0.536 ----- -1.671 -0.547 -1.295 0.231 RESID 153 (L): -1.262 ----- 1.239 -1.204 -1.061 0.285 RESID 154 (C): -0.184 ----- 0.371 -2.383 -0.779 -0.444 RESID 155 (V): -3.715 ----- -2.747 -0.954 -0.070 0.509 RESID 156 (E): 0.637 ----- -0.981 3.117 -1.478 0.062 RESID 157 (S): -3.151 ----- -0.930 0.035 -2.373 -0.289 RESID 158 (V): -0.726 ----- -3.550 1.167 -1.424 -0.244 RESID 159 (D): 1.413 ----- 0.047 -0.046 -1.054 0.065 RESID 160 (K): -2.295 ----- -0.713 -0.677 -2.521 0.047 RESID 161 (E): -4.305 ----- -0.828 -1.350 -3.132 -0.056 RESID 162 (M): 2.267 ----- -0.644 -4.732 -3.274 -0.321 RESID 163 (Q): 1.755 ----- 0.496 0.633 -1.049 0.558 RESID 164 (V): -3.635 ----- -2.167 -2.884 -1.297 -0.064 RESID 165 (L): -1.913 ----- -0.593 -2.346 -2.268 0.045 RESID 166 (V): 1.142 ----- -1.173 1.346 -1.770 -0.497 RESID 167 (S): -5.081 ----- 0.405 -1.517 -0.871 -0.532 RESID 168 (R): 3.129 ----- -1.997 3.882 -2.361 -0.834 RESID 169 (I): -2.644 ----- 0.172 -1.398 -0.750 0.258 RESID 170 (A): -2.077 ----- 0.079 -1.636 -0.974 -0.291 RESID 171 (A): -1.513 ----- 1.165 -0.296 -1.174 0.151 RESID 172 (W): 3.087 ----- 0.812 -1.646 -1.397 1.574 RESID 173 (M): -2.897 ----- -2.145 0.918 -4.116 0.182 RESID 174 (A): 0.223 ----- -0.692 -0.619 -1.368 -0.046 RESID 175 (T): -0.879 ----- -1.908 -0.928 -0.655 0.628 RESID 176 (Y): 0.555 ----- 1.980 1.493 -0.942 0.394 RESID 177 (L): -2.578 ----- -0.324 0.028 -0.478 0.145 RESID 178 (N): 0.660 ----- -0.786 -0.312 -0.338 0.413 RESID 179 (D): -3.678 ----- 0.617 -0.620 -2.101 0.631 RESID 180 (H): -4.248 ----- -1.223 -1.519 -2.364 0.218 RESID 181 (L): -4.597 ----- -2.548 -3.704 -0.083 -0.385 RESID 182 (E): 3.037 ----- ----- -0.624 -1.694 -0.226 RESID 184 (W): -1.995 ----- 1.309 6.110 -1.099 -0.792 RESID 185 (I): 2.482 ----- 0.370 0.218 -1.997 -0.131 RESID 186 (Q): 0.534 ----- 2.506 1.099 -0.956 0.629 RESID 187 (E): -1.084 ----- -0.783 -0.115 -2.204 -0.201 RESID 188 (N): 0.818 ----- -1.043 0.037 -3.798 -0.542 RESID 189 (G): 0.176 ----- 2.870 0.258 ----- 0.007 RESID 190 (G): -1.003 ----- -1.672 -1.690 ----- -1.005 RESID 191 (W): -3.346 ----- 0.940 -0.939 -0.405 0.215 RESID 192 (D): -1.509 ----- 1.349 0.520 -0.510 0.878 RESID 193 (T): 1.478 ----- -1.143 1.136 -1.085 -0.061 RESID 194 (F): -1.132 ----- -1.083 -0.035 -2.401 -1.718 RESID 195 (V): -1.855 ----- 0.245 -0.505 -0.080 -0.589 RESID 196 (E): 1.150 ----- 0.082 -0.921 -0.551 -0.430 RESID 197 (L): 3.953 ----- 1.698 0.718 0.423 0.268 RESID 198 (Y): -4.547 ----- 0.082 -0.768 -2.645 0.410 RESID 199 (G): 2.226 ----- -1.366 -0.732 ----- -0.208 RESID 200 (N): -0.513 ----- 1.104 -0.011 -2.087 0.082 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 138 Average Difference: 0.788 +/- 2.879 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: 1.523 ppm Count: 135 Average Difference: 0.145 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 1.845 ppm Count: 138 Average Difference: 0.616 +/- 1.746 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 128 Average Difference: 1.226 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 138 Average Difference: 0.033 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.724 -4.553 RESID 5 (S): C 174.320 174.320 174.558 -0.238 RESID 5 (S): CA 57.898 57.898 58.455 -0.557 RESID 5 (S): CB 62.533 62.533 63.650 -1.117 RESID 5 (S): H 8.224 8.224 8.687 -0.463 RESID 6 (Q): N 122.369 122.369 118.377 3.992 RESID 6 (Q): C 176.418 176.418 176.007 0.411 RESID 6 (Q): CA 55.900 55.900 56.000 -0.100 RESID 6 (Q): CB 28.810 28.810 27.648 1.162 RESID 6 (Q): H 8.337 8.337 8.546 -0.209 RESID 7 (S): N 116.584 116.584 114.793 1.791 RESID 7 (S): C 175.859 175.859 176.227 -0.368 RESID 7 (S): CA 56.260 56.260 60.766 -4.506 RESID 7 (S): CB 61.916 61.916 62.870 -0.954 RESID 7 (S): H 8.221 8.221 8.802 -0.581 RESID 8 (N): N 119.373 119.373 121.155 -1.782 RESID 8 (N): C 177.259 177.259 177.275 -0.016 RESID 8 (N): CA 53.207 53.207 55.974 -2.767 RESID 8 (N): CB 36.664 36.664 38.341 -1.677 RESID 8 (N): H 8.375 8.375 7.944 0.431 RESID 9 (R): N 119.039 119.039 121.377 -2.338 RESID 9 (R): C 176.977 176.977 178.492 -1.515 RESID 9 (R): CA 58.006 58.006 59.248 -1.242 RESID 9 (R): CB 31.310 31.310 30.251 1.059 RESID 9 (R): H 7.815 7.815 8.770 -0.955 RESID 10 (E): N 117.158 117.158 119.953 -2.795 RESID 10 (E): C 179.475 179.475 179.156 0.319 RESID 10 (E): CA 55.497 55.497 59.461 -3.964 RESID 10 (E): CB 28.993 28.993 29.147 -0.154 RESID 10 (E): H 7.949 7.949 8.386 -0.437 RESID 11 (L): N 119.880 119.880 120.334 -0.454 RESID 11 (L): C 178.096 178.096 179.000 -0.904 RESID 11 (L): CA 57.201 57.201 57.924 -0.723 RESID 11 (L): CB 39.918 39.918 41.349 -1.431 RESID 11 (L): H 7.807 7.807 7.644 0.163 RESID 12 (V): N 117.702 117.702 119.578 -1.876 RESID 12 (V): C 176.377 176.377 178.513 -2.136 RESID 12 (V): CA 67.088 67.088 67.101 -0.013 RESID 12 (V): CB 30.968 30.968 31.218 -0.249 RESID 12 (V): H 7.690 7.690 7.986 -0.296 RESID 13 (V): N 116.258 116.258 115.806 0.452 RESID 13 (V): C 178.416 178.416 177.430 0.986 RESID 13 (V): CA 65.912 65.912 66.123 -0.211 RESID 13 (V): CB 28.593 28.593 30.646 -2.053 RESID 13 (V): H 8.225 8.225 8.083 0.142 RESID 14 (D): N 120.362 120.362 122.426 -2.064 RESID 14 (D): C 177.040 177.040 177.881 -0.841 RESID 14 (D): CA 57.978 57.978 57.689 0.289 RESID 14 (D): CB 42.258 42.258 41.036 1.222 RESID 14 (D): H 7.967 7.967 8.030 -0.063 RESID 15 (F): N 119.747 119.747 121.119 -1.372 RESID 15 (F): C 177.876 177.876 177.539 0.337 RESID 15 (F): CA 62.475 62.475 61.350 1.125 RESID 15 (F): CB 38.582 38.582 39.120 -0.538 RESID 15 (F): H 8.308 8.308 8.237 0.071 RESID 16 (L): N 116.203 116.203 119.823 -3.620 RESID 16 (L): C 175.618 175.618 178.484 -2.866 RESID 16 (L): CA 57.578 57.578 58.292 -0.714 RESID 16 (L): CB 40.340 40.340 41.859 -1.519 RESID 16 (L): H 8.718 8.718 8.041 0.677 RESID 17 (S): N 113.607 113.607 115.436 -1.829 RESID 17 (S): C 176.980 176.980 176.407 0.573 RESID 17 (S): CA 62.150 62.150 62.224 -0.074 RESID 17 (S): CB 60.854 60.854 62.852 -1.998 RESID 17 (S): H 8.338 8.338 8.089 0.249 RESID 18 (Y): N 124.591 124.591 122.871 1.720 RESID 18 (Y): C 177.996 177.996 177.785 0.211 RESID 18 (Y): CA 59.279 59.279 61.235 -1.956 RESID 18 (Y): CB 36.345 36.345 38.348 -2.003 RESID 18 (Y): H 8.228 8.228 8.359 -0.131 RESID 19 (K): N 119.761 119.761 119.488 0.273 RESID 19 (K): C 179.841 179.841 178.636 1.205 RESID 19 (K): CA 56.083 56.083 57.914 -1.831 RESID 19 (K): CB 28.650 28.650 31.932 -3.282 RESID 19 (K): H 8.230 8.230 7.620 0.610 RESID 20 (L): N 118.077 118.077 118.312 -0.235 RESID 20 (L): C 179.654 179.654 176.498 3.156 RESID 20 (L): CA 57.978 57.978 55.935 2.043 RESID 20 (L): CB 39.438 39.438 41.763 -2.325 RESID 20 (L): H 8.534 8.534 7.657 0.877 RESID 21 (S): N 117.073 117.073 111.689 5.384 RESID 21 (S): C 178.204 178.204 173.977 4.227 RESID 21 (S): CA 60.375 60.375 57.621 2.754 RESID 21 (S): CB 61.836 61.836 62.578 -0.743 RESID 21 (S): H 8.239 8.239 7.087 1.152 RESID 22 (Q): N 122.767 122.767 120.641 2.126 RESID 22 (Q): C 176.997 176.997 175.590 1.407 RESID 22 (Q): CA 57.578 57.578 57.248 0.330 RESID 22 (Q): CB 27.132 27.132 29.856 -2.724 RESID 22 (Q): H 7.632 7.632 7.522 0.110 RESID 23 (K): N 116.016 116.016 117.033 -1.017 RESID 23 (K): C 175.419 175.419 174.643 0.776 RESID 23 (K): CA 52.943 52.943 56.291 -3.349 RESID 23 (K): CB 31.048 31.048 33.716 -2.668 RESID 23 (K): H 7.167 7.167 8.313 -1.146 RESID 24 (G): N 105.329 105.329 110.437 -5.108 RESID 24 (G): C 173.680 173.680 172.163 1.517 RESID 24 (G): CA 44.313 44.313 44.716 -0.403 RESID 24 (G): H 7.504 7.504 7.961 -0.457 RESID 25 (Y): N 119.528 119.528 115.130 4.398 RESID 25 (Y): C 174.779 174.779 174.246 0.533 RESID 25 (Y): CA 57.761 57.761 55.414 2.347 RESID 25 (Y): CB 39.301 39.301 38.996 0.305 RESID 25 (Y): H 7.817 7.817 7.029 0.788 RESID 26 (S): N 115.815 115.815 122.074 -6.259 RESID 26 (S): C 173.860 173.860 175.954 -2.094 RESID 26 (S): CA 56.083 56.083 57.716 -1.633 RESID 26 (S): CB 63.275 63.275 63.471 -0.196 RESID 26 (S): H 8.475 8.475 8.294 0.181 RESID 27 (W): N 126.476 126.476 121.580 4.896 RESID 27 (W): C 174.141 174.141 177.323 -3.182 RESID 27 (W): CA 58.400 58.400 58.422 -0.022 RESID 27 (W): CB 29.210 29.210 29.053 0.157 RESID 27 (W): H 8.720 8.720 7.811 0.909 RESID 28 (S): N 114.011 114.011 114.369 -0.358 RESID 28 (S): C 172.859 172.859 175.346 -2.487 RESID 28 (S): CA 66.186 66.186 60.240 5.946 RESID 28 (S): CB 61.996 61.996 62.421 -0.425 RESID 28 (S): H 8.034 8.034 7.712 0.322 RESID 29 (Q): N 120.138 120.138 120.156 -0.018 RESID 29 (Q): C 177.250 177.250 177.108 0.142 RESID 29 (Q): CA 55.170 55.170 57.780 -2.610 RESID 29 (Q): CB 28.339 28.339 29.215 -0.876 RESID 29 (Q): H 7.323 7.323 7.390 -0.067 RESID 30 (F): N 113.775 113.775 118.649 -4.874 RESID 30 (F): C 176.814 176.814 176.464 0.350 RESID 30 (F): CA 56.163 56.163 59.643 -3.480 RESID 30 (F): CB 37.840 37.840 39.498 -1.658 RESID 30 (F): H 6.778 6.778 7.611 -0.833 RESID 87 (A): N 124.732 124.732 124.858 -0.126 RESID 87 (A): C 175.941 175.941 176.912 -0.971 RESID 87 (A): CA 49.850 49.850 52.261 -2.411 RESID 87 (A): CB 17.566 17.566 19.391 -1.825 RESID 87 (A): H 8.079 8.079 8.923 -0.844 RESID 88 (A): N 121.664 121.664 120.419 1.245 RESID 88 (A): C 177.523 177.523 177.721 -0.198 RESID 88 (A): CA 56.151 56.151 52.204 3.947 RESID 88 (A): CB 17.463 17.463 17.036 0.427 RESID 88 (A): H 7.951 7.951 7.667 0.284 RESID 89 (V): N 119.415 119.415 118.748 0.667 RESID 89 (V): C 176.857 176.857 176.639 0.218 RESID 89 (V): CA 61.836 61.836 66.164 -4.328 RESID 89 (V): CB 31.071 31.071 31.535 -0.464 RESID 89 (V): H 8.161 8.161 8.438 -0.277 RESID 90 (K): N 121.221 121.221 119.203 2.018 RESID 90 (K): C 175.559 175.559 178.376 -2.817 RESID 90 (K): CA 56.083 56.083 60.005 -3.922 RESID 90 (K): CB 28.913 28.913 31.867 -2.954 RESID 90 (K): H 8.529 8.529 8.138 0.391 RESID 91 (Q): N 115.879 115.879 118.345 -2.466 RESID 91 (Q): C 176.950 176.950 178.119 -1.169 RESID 91 (Q): CA 57.921 57.921 58.281 -0.360 RESID 91 (Q): CB 27.235 27.235 28.015 -0.780 RESID 91 (Q): H 7.973 7.973 7.765 0.208 RESID 92 (A): N 119.538 119.538 123.670 -4.132 RESID 92 (A): C 179.537 179.537 179.836 -0.299 RESID 92 (A): CA 54.245 54.245 55.409 -1.164 RESID 92 (A): CB 16.767 16.767 18.365 -1.598 RESID 92 (A): H 7.661 7.661 8.400 -0.739 RESID 93 (L): N 120.236 120.236 119.123 1.113 RESID 93 (L): C 179.075 179.075 179.058 0.017 RESID 93 (L): CA 57.787 57.787 57.315 0.472 RESID 93 (L): CB 40.557 40.557 40.517 0.040 RESID 93 (L): H 8.544 8.544 8.405 0.139 RESID 94 (R): N 118.361 118.361 120.293 -1.932 RESID 94 (R): C 178.396 178.396 178.412 -0.016 RESID 94 (R): CA 59.736 59.736 59.807 -0.071 RESID 94 (R): CB 28.091 28.091 29.591 -1.500 RESID 94 (R): H 8.057 8.057 8.157 -0.100 RESID 95 (E): N 115.851 115.851 119.036 -3.185 RESID 95 (E): C 179.794 179.794 179.044 0.750 RESID 95 (E): CA 58.217 58.217 59.785 -1.568 RESID 95 (E): CB 28.091 28.091 29.387 -1.296 RESID 95 (E): H 7.737 7.737 8.223 -0.486 RESID 96 (A): N 122.958 122.958 121.017 1.941 RESID 96 (A): C 181.313 181.313 180.072 1.241 RESID 96 (A): CA 54.302 54.302 54.983 -0.681 RESID 96 (A): CB 17.703 17.703 18.371 -0.668 RESID 96 (A): H 8.824 8.824 7.660 1.164 RESID 97 (G): N 108.363 108.363 107.321 1.042 RESID 97 (G): C 178.177 178.177 176.329 1.848 RESID 97 (G): CA 45.991 45.991 47.466 -1.475 RESID 97 (G): H 9.088 9.088 8.642 0.446 RESID 98 (D): N 122.197 122.197 122.349 -0.152 RESID 98 (D): C 178.715 178.715 178.971 -0.256 RESID 98 (D): CA 57.019 57.019 57.688 -0.669 RESID 98 (D): CB 38.479 38.479 40.818 -2.339 RESID 98 (D): H 8.102 8.102 8.627 -0.525 RESID 99 (E): N 120.103 120.103 119.370 0.733 RESID 99 (E): C 179.513 179.513 179.062 0.451 RESID 99 (E): CA 53.752 53.752 59.136 -5.384 RESID 99 (E): CB 28.491 28.491 29.740 -1.249 RESID 99 (E): H 8.115 8.115 7.863 0.252 RESID 100 (F): N 120.218 120.218 119.301 0.917 RESID 100 (F): C 178.618 178.618 177.625 0.993 RESID 100 (F): CA 57.460 57.460 61.248 -3.788 RESID 100 (F): CB 40.336 40.336 39.854 0.482 RESID 100 (F): H 8.535 8.535 8.133 0.402 RESID 101 (E): N 117.531 117.531 121.173 -3.642 RESID 101 (E): C 177.339 177.339 179.086 -1.747 RESID 101 (E): CA 57.601 57.601 60.205 -2.604 RESID 101 (E): CB 28.593 28.593 29.867 -1.274 RESID 101 (E): H 8.032 8.032 8.594 -0.562 RESID 102 (L): N 116.641 116.641 116.505 0.136 RESID 102 (L): CA 56.588 56.588 58.033 -1.445 RESID 102 (L): CB 40.773 40.773 41.668 -0.895 RESID 102 (L): H 7.369 7.369 7.749 -0.380 RESID 103 (R): N 115.854 115.854 118.762 -2.908 RESID 103 (R): C 177.605 177.605 178.051 -0.446 RESID 103 (R): CA 58.987 58.987 58.677 0.310 RESID 103 (R): CB 31.150 31.150 30.878 0.272 RESID 103 (R): H 7.472 7.472 7.747 -0.275 RESID 104 (Y): N 119.078 119.078 118.993 0.085 RESID 104 (Y): C 174.962 174.962 177.264 -2.302 RESID 104 (Y): CA 60.841 60.841 61.166 -0.325 RESID 104 (Y): CB 36.628 36.628 38.634 -2.006 RESID 104 (Y): H 7.904 7.904 7.606 0.298 RESID 105 (R): N 119.378 119.378 118.712 0.666 RESID 105 (R): C 178.395 178.395 177.026 1.369 RESID 105 (R): CA 57.921 57.921 56.957 0.964 RESID 105 (R): CB 27.794 27.794 28.827 -1.033 RESID 105 (R): H 7.195 7.195 8.533 -1.338 RESID 106 (R): N 118.875 118.875 119.097 -0.222 RESID 106 (R): C 177.257 177.257 176.337 0.920 RESID 106 (R): CA 56.915 56.915 55.935 0.980 RESID 106 (R): CB 27.554 27.554 30.375 -2.821 RESID 106 (R): H 8.452 8.452 7.783 0.669 RESID 107 (A): N 121.864 121.864 121.438 0.426 RESID 107 (A): C 175.701 175.701 176.672 -0.971 RESID 107 (A): CA 54.644 54.644 53.789 0.855 RESID 107 (A): CB 17.063 17.063 17.311 -0.248 RESID 107 (A): H 7.839 7.839 7.808 0.031 RESID 108 (F): N 121.984 121.984 117.000 4.984 RESID 108 (F): C 174.982 174.982 174.648 0.334 RESID 108 (F): CA 57.042 57.042 57.064 -0.022 RESID 108 (F): CB 39.838 39.838 39.383 0.455 RESID 108 (F): H 8.392 8.392 8.003 0.389 RESID 109 (S): N 114.585 114.585 117.458 -2.873 RESID 109 (S): C 175.421 175.421 174.642 0.779 RESID 109 (S): CA 55.044 55.044 57.124 -2.080 RESID 109 (S): CB 63.241 63.241 65.068 -1.827 RESID 109 (S): H 7.810 7.810 7.673 0.137 RESID 110 (D): N 119.725 119.725 122.668 -2.943 RESID 110 (D): C 178.196 178.196 178.784 -0.588 RESID 110 (D): CA 55.980 55.980 57.049 -1.069 RESID 110 (D): CB 37.840 37.840 40.681 -2.841 RESID 110 (D): H 8.380 8.380 8.625 -0.245 RESID 111 (L): N 120.827 120.827 120.271 0.556 RESID 111 (L): C 178.804 178.804 178.742 0.062 RESID 111 (L): CA 57.099 57.099 58.571 -1.472 RESID 111 (L): CB 40.797 40.797 41.561 -0.764 RESID 111 (L): H 7.783 7.783 8.741 -0.958 RESID 112 (T): N 109.101 109.101 113.156 -4.055 RESID 112 (T): C 177.157 177.157 177.453 -0.296 RESID 112 (T): CA 64.690 64.690 66.080 -1.390 RESID 112 (T): CB 67.407 67.407 68.288 -0.881 RESID 112 (T): H 8.331 8.331 7.962 0.369 RESID 113 (S): N 115.811 115.811 118.452 -2.641 RESID 113 (S): C 175.319 175.319 175.630 -0.311 RESID 113 (S): CA 59.736 59.736 61.217 -1.481 RESID 113 (S): CB 62.213 62.213 63.001 -0.788 RESID 113 (S): H 7.645 7.645 7.792 -0.146 RESID 114 (Q): N 118.421 118.421 120.386 -1.965 RESID 114 (Q): C 175.978 175.978 178.071 -2.093 RESID 114 (Q): CA 56.459 56.459 58.029 -1.570 RESID 114 (Q): CB 28.011 28.011 28.709 -0.698 RESID 114 (Q): H 7.614 7.614 8.045 -0.431 RESID 115 (L): N 118.236 118.236 118.326 -0.090 RESID 115 (L): C 176.198 176.198 177.323 -1.125 RESID 115 (L): CA 54.804 54.804 56.030 -1.226 RESID 115 (L): CB 42.555 42.555 42.646 -0.091 RESID 115 (L): H 7.383 7.383 8.070 -0.687 RESID 116 (H): N 119.694 119.694 116.850 2.844 RESID 116 (H): C 174.122 174.122 174.288 -0.166 RESID 116 (H): CA 56.379 56.379 56.577 -0.198 RESID 116 (H): CB 28.251 28.251 29.198 -0.947 RESID 116 (H): H 8.158 8.158 8.018 0.140 RESID 117 (I): N 122.347 122.347 114.239 8.108 RESID 117 (I): C 176.377 176.377 175.361 1.016 RESID 117 (I): CA 60.717 60.717 62.052 -1.335 RESID 117 (I): CB 37.224 37.224 35.573 1.651 RESID 117 (I): H 8.658 8.658 8.154 0.504 RESID 118 (T): N 115.798 115.798 118.139 -2.341 RESID 118 (T): CA 57.921 57.921 59.757 -1.835 RESID 118 (T): CB 63.434 63.434 68.665 -5.231 RESID 118 (T): H 8.227 8.227 8.068 0.159 RESID 120 (G): N 109.574 109.574 107.743 1.831 RESID 120 (G): C 180.495 180.495 173.756 6.739 RESID 120 (G): CA 44.393 44.393 45.903 -1.510 RESID 120 (G): H 8.429 8.429 8.169 0.260 RESID 121 (T): N 113.419 113.419 114.188 -0.769 RESID 121 (T): C 178.096 178.096 175.275 2.821 RESID 121 (T): CA 62.041 62.041 62.635 -0.594 RESID 121 (T): CB 63.994 63.994 67.544 -3.550 RESID 121 (T): H 7.774 7.774 8.496 -0.722 RESID 122 (A): N 121.876 121.876 123.215 -1.339 RESID 122 (A): C 177.397 177.397 176.838 0.559 RESID 122 (A): CA 52.624 52.624 53.241 -0.617 RESID 122 (A): CB 18.525 18.525 19.885 -1.360 RESID 122 (A): H 7.944 7.944 7.298 0.646 RESID 123 (Y): N 120.931 120.931 113.108 7.823 RESID 123 (Y): C 176.060 176.060 176.813 -0.753 RESID 123 (Y): CA 60.055 60.055 58.858 1.197 RESID 123 (Y): CB 36.482 36.482 38.131 -1.649 RESID 123 (Y): H 8.748 8.748 7.806 0.942 RESID 124 (Q): N 115.002 115.002 121.475 -6.473 RESID 124 (Q): C 178.098 178.098 178.280 -0.182 RESID 124 (Q): CA 58.640 58.640 59.232 -0.592 RESID 124 (Q): CB 26.516 26.516 28.424 -1.908 RESID 124 (Q): H 8.454 8.454 7.493 0.961 RESID 125 (S): N 114.135 114.135 115.338 -1.203 RESID 125 (S): C 179.557 179.557 176.082 3.475 RESID 125 (S): CA 61.357 61.357 61.257 0.100 RESID 125 (S): CB 61.357 61.357 62.698 -1.341 RESID 125 (S): H 7.283 7.283 7.665 -0.382 RESID 126 (F): N 113.327 113.327 123.890 -10.563 RESID 126 (F): C 174.879 174.879 176.910 -2.031 RESID 126 (F): CA 61.117 61.117 60.929 0.188 RESID 126 (F): CB 37.703 37.703 38.972 -1.269 RESID 126 (F): H 6.606 6.606 8.098 -1.492 RESID 127 (E): N 119.398 119.398 118.567 0.831 RESID 127 (E): C 176.857 176.857 178.820 -1.963 RESID 127 (E): CA 58.058 58.058 60.134 -2.076 RESID 127 (E): CB 28.890 28.890 29.255 -0.365 RESID 127 (E): H 8.546 8.546 8.015 0.531 RESID 128 (Q): N 114.754 114.754 119.607 -4.853 RESID 128 (Q): C 178.356 178.356 178.430 -0.074 RESID 128 (Q): CA 58.080 58.080 58.650 -0.570 RESID 128 (Q): CB 26.995 26.995 28.363 -1.368 RESID 128 (Q): H 7.525 7.525 8.076 -0.551 RESID 129 (V): N 118.194 118.194 118.896 -0.702 RESID 129 (V): C 177.756 177.756 178.874 -1.118 RESID 129 (V): CA 65.090 65.090 66.256 -1.166 RESID 129 (V): CB 30.249 30.249 31.345 -1.096 RESID 129 (V): H 7.036 7.036 7.827 -0.791 RESID 130 (V): N 119.459 119.459 120.198 -0.739 RESID 130 (V): C 177.714 177.714 178.212 -0.498 RESID 130 (V): CA 65.409 65.409 66.344 -0.935 RESID 130 (V): CB 29.472 29.472 30.586 -1.114 RESID 130 (V): H 7.831 7.831 8.393 -0.562 RESID 131 (N): N 117.212 117.212 117.221 -0.009 RESID 131 (N): C 178.775 178.775 176.892 1.883 RESID 131 (N): CA 54.644 54.644 56.268 -1.624 RESID 131 (N): CB 36.265 36.265 38.562 -2.297 RESID 131 (N): H 8.374 8.374 8.581 -0.207 RESID 132 (E): N 118.393 118.393 119.516 -1.123 RESID 132 (E): C 179.097 179.097 179.282 -0.185 RESID 132 (E): CA 57.978 57.978 58.760 -0.782 RESID 132 (E): CB 27.372 27.372 29.486 -2.114 RESID 132 (E): H 7.226 7.226 7.534 -0.308 RESID 133 (L): N 120.835 120.835 120.881 -0.046 RESID 133 (L): C 178.016 178.016 177.456 0.560 RESID 133 (L): CA 56.802 56.802 57.417 -0.615 RESID 133 (L): CB 39.781 39.781 41.661 -1.880 RESID 133 (L): H 7.467 7.467 7.492 -0.025 RESID 134 (F): N 112.847 112.847 116.379 -3.532 RESID 134 (F): C 176.258 176.258 176.700 -0.442 RESID 134 (F): CA 56.539 56.539 59.520 -2.981 RESID 134 (F): CB 37.863 37.863 38.318 -0.455 RESID 134 (F): H 6.926 6.926 7.376 -0.450 RESID 135 (R): N 123.664 123.664 118.399 5.265 RESID 135 (R): C 176.957 176.957 176.363 0.594 RESID 135 (R): CA 58.937 58.937 57.362 1.575 RESID 135 (R): CB 28.011 28.011 30.729 -2.718 RESID 135 (R): H 7.144 7.144 7.536 -0.392 RESID 136 (D): N 116.448 116.448 116.808 -0.360 RESID 136 (D): C 175.339 175.339 176.939 -1.600 RESID 136 (D): CA 53.343 53.343 54.252 -0.909 RESID 136 (D): CB 39.598 39.598 44.535 -4.937 RESID 136 (D): H 8.607 8.607 7.488 1.119 RESID 137 (G): N 108.506 108.506 109.435 -0.929 RESID 137 (G): C 172.324 172.324 173.748 -1.424 RESID 137 (G): CA 42.795 42.795 44.849 -2.054 RESID 137 (G): H 7.468 7.468 8.323 -0.855 RESID 138 (V): N 120.519 120.519 124.776 -4.257 RESID 138 (V): C 174.160 174.160 174.784 -0.624 RESID 138 (V): CA 61.893 61.893 61.894 -0.001 RESID 138 (V): CB 30.808 30.808 30.022 0.786 RESID 138 (V): H 8.181 8.181 8.373 -0.192 RESID 139 (N): N 115.573 115.573 124.031 -8.458 RESID 139 (N): C 174.959 174.959 175.318 -0.359 RESID 139 (N): CA 51.025 51.025 52.458 -1.433 RESID 139 (N): CB 38.639 38.639 40.910 -2.271 RESID 139 (N): H 6.261 6.261 7.676 -1.415 RESID 140 (W): N 118.231 118.231 125.767 -7.536 RESID 140 (W): C 177.976 177.976 177.194 0.782 RESID 140 (W): CA 60.135 60.135 58.447 1.688 RESID 140 (W): CB 29.609 29.609 30.215 -0.606 RESID 140 (W): H 8.413 8.413 8.907 -0.494 RESID 141 (G): N 106.238 106.238 106.663 -0.425 RESID 141 (G): C 177.297 177.297 175.328 1.969 RESID 141 (G): CA 46.471 46.471 46.014 0.457 RESID 141 (G): H 8.494 8.494 8.922 -0.428 RESID 142 (R): N 121.156 121.156 121.767 -0.611 RESID 142 (R): C 177.457 177.457 177.922 -0.465 RESID 142 (R): CA 57.498 57.498 57.515 -0.017 RESID 142 (R): CB 29.609 29.609 29.893 -0.284 RESID 142 (R): H 8.104 8.104 7.703 0.401 RESID 143 (I): N 120.888 120.888 119.655 1.233 RESID 143 (I): C 177.756 177.756 177.139 0.617 RESID 143 (I): CA 65.889 65.889 63.961 1.928 RESID 143 (I): CB 35.603 35.603 37.823 -2.220 RESID 143 (I): H 7.696 7.696 7.546 0.150 RESID 144 (V): N 120.958 120.958 118.975 1.983 RESID 144 (V): C 177.557 177.557 177.661 -0.104 RESID 144 (V): CA 67.088 67.088 66.098 0.990 RESID 144 (V): CB 30.089 30.089 30.276 -0.187 RESID 144 (V): H 8.229 8.229 7.275 0.954 RESID 145 (A): N 121.229 121.229 122.686 -1.457 RESID 145 (A): C 177.999 177.999 178.859 -0.860 RESID 145 (A): CA 54.062 54.062 54.916 -0.854 RESID 145 (A): CB 16.983 16.983 18.106 -1.123 RESID 145 (A): H 7.579 7.579 7.439 0.140 RESID 146 (F): N 119.338 119.338 119.865 -0.527 RESID 146 (F): C 179.432 179.432 177.072 2.360 RESID 146 (F): CA 61.169 61.169 61.834 -0.665 RESID 146 (F): CB 37.863 37.863 39.006 -1.143 RESID 146 (F): H 7.985 7.985 8.080 -0.095 RESID 147 (F): N 119.900 119.900 117.536 2.364 RESID 147 (F): C 177.399 177.399 177.702 -0.303 RESID 147 (F): CA 59.119 59.119 62.045 -2.926 RESID 147 (F): CB 39.438 39.438 38.278 1.161 RESID 147 (F): H 7.824 7.824 8.226 -0.402 RESID 148 (S): N 114.725 114.725 116.560 -1.835 RESID 148 (S): C 177.357 177.357 176.260 1.097 RESID 148 (S): CA 63.115 63.115 62.151 0.964 RESID 148 (S): CB 61.893 61.893 62.345 -0.452 RESID 148 (S): H 8.423 8.423 8.011 0.412 RESID 149 (F): N 124.361 124.361 121.316 3.045 RESID 149 (F): C 176.338 176.338 178.123 -1.785 RESID 149 (F): CA 59.336 59.336 60.908 -1.572 RESID 149 (F): CB 37.281 37.281 38.320 -1.039 RESID 149 (F): H 9.097 9.097 8.283 0.814 RESID 150 (G): N 105.935 105.935 105.973 -0.038 RESID 150 (G): C 176.398 176.398 176.201 0.197 RESID 150 (G): CA 47.030 47.030 46.631 0.399 RESID 150 (G): H 7.937 7.937 7.925 0.012 RESID 151 (G): N 107.449 107.449 109.892 -2.443 RESID 151 (G): C 174.300 174.300 175.568 -1.268 RESID 151 (G): CA 46.950 46.950 46.783 0.167 RESID 151 (G): H 8.803 8.803 8.444 0.359 RESID 152 (A): N 124.384 124.384 123.887 0.497 RESID 152 (A): C 177.636 177.636 179.362 -1.726 RESID 152 (A): CA 54.142 54.142 54.396 -0.254 RESID 152 (A): CB 17.063 17.063 18.508 -1.445 RESID 152 (A): H 8.232 8.232 7.880 0.352 RESID 153 (L): N 118.871 118.871 120.178 -1.307 RESID 153 (L): C 179.937 179.937 178.596 1.341 RESID 153 (L): CA 56.588 56.588 57.445 -0.857 RESID 153 (L): CB 40.660 40.660 41.672 -1.012 RESID 153 (L): H 8.159 8.159 7.686 0.472 RESID 154 (C): N 118.554 118.554 117.667 0.887 RESID 154 (C): C 177.332 177.332 176.685 0.647 RESID 154 (C): CA 60.296 60.296 63.137 -2.841 RESID 154 (C): CB 25.237 25.237 27.334 -2.097 RESID 154 (C): H 8.049 8.049 8.478 -0.429 RESID 155 (V): N 118.474 118.474 121.497 -3.023 RESID 155 (V): C 175.723 175.723 178.534 -2.811 RESID 155 (V): CA 66.129 66.129 66.646 -0.517 RESID 155 (V): CB 30.728 30.728 30.954 -0.226 RESID 155 (V): H 8.016 8.016 7.531 0.485 RESID 156 (E): N 119.114 119.114 118.575 0.539 RESID 156 (E): C 178.036 178.036 179.084 -1.048 RESID 156 (E): CA 61.278 61.278 58.291 2.987 RESID 156 (E): CB 27.452 27.452 28.914 -1.462 RESID 156 (E): H 8.025 8.025 7.968 0.057 RESID 157 (S): N 113.391 113.391 116.359 -2.968 RESID 157 (S): C 175.299 175.299 176.210 -0.911 RESID 157 (S): CA 62.373 62.373 62.345 0.028 RESID 157 (S): CB 60.854 60.854 63.274 -2.420 RESID 157 (S): H 7.629 7.629 7.963 -0.334 RESID 158 (V): N 120.493 120.493 121.188 -0.695 RESID 158 (V): C 173.977 173.977 177.522 -3.545 RESID 158 (V): CA 65.729 65.729 64.382 1.347 RESID 158 (V): CB 29.609 29.609 30.977 -1.368 RESID 158 (V): H 7.374 7.374 7.533 -0.159 RESID 159 (D): N 123.215 123.215 121.957 1.258 RESID 159 (D): C 177.696 177.696 177.665 0.031 RESID 159 (D): CA 56.619 56.619 56.665 -0.046 RESID 159 (D): CB 39.918 39.918 40.990 -1.072 RESID 159 (D): H 8.309 8.309 8.425 -0.116 RESID 160 (K): N 115.648 115.648 118.038 -2.390 RESID 160 (K): C 174.839 174.839 175.549 -0.710 RESID 160 (K): CA 55.101 55.101 55.800 -0.699 RESID 160 (K): CB 30.488 30.488 33.026 -2.538 RESID 160 (K): H 7.541 7.541 7.504 0.037 RESID 161 (E): N 113.911 113.911 118.115 -4.204 RESID 161 (E): C 175.781 175.781 176.538 -0.757 RESID 161 (E): CA 56.779 56.779 58.186 -1.407 RESID 161 (E): CB 25.054 25.054 28.085 -3.031 RESID 161 (E): H 7.842 7.842 7.937 -0.095 RESID 162 (M): N 118.882 118.882 116.643 2.239 RESID 162 (M): C 176.597 176.597 177.277 -0.680 RESID 162 (M): CA 52.646 52.646 57.272 -4.625 RESID 162 (M): CB 30.488 30.488 34.006 -3.518 RESID 162 (M): H 8.420 8.420 8.675 -0.255 RESID 163 (Q): N 119.366 119.366 117.752 1.614 RESID 163 (Q): C 177.397 177.397 176.829 0.568 RESID 163 (Q): CA 59.176 59.176 58.584 0.592 RESID 163 (Q): CB 26.093 26.093 27.181 -1.088 RESID 163 (Q): H 8.615 8.615 8.198 0.417 RESID 164 (V): N 116.957 116.957 120.369 -3.412 RESID 164 (V): C 175.459 175.459 177.461 -2.002 RESID 164 (V): CA 62.852 62.852 65.872 -3.020 RESID 164 (V): CB 30.089 30.089 31.329 -1.240 RESID 164 (V): H 7.938 7.938 8.055 -0.117 RESID 165 (L): N 117.124 117.124 119.527 -2.403 RESID 165 (L): C 177.714 177.714 178.330 -0.616 RESID 165 (L): CA 55.683 55.683 58.127 -2.443 RESID 165 (L): CB 39.678 39.678 41.842 -2.164 RESID 165 (L): H 7.741 7.741 7.759 -0.018 RESID 166 (V): N 119.434 119.434 118.060 1.374 RESID 166 (V): C 176.817 176.817 178.113 -1.296 RESID 166 (V): CA 66.848 66.848 65.710 1.138 RESID 166 (V): CB 29.370 29.370 31.110 -1.740 RESID 166 (V): H 7.342 7.342 7.962 -0.620 RESID 167 (S): N 110.775 110.775 116.373 -5.598 RESID 167 (S): C 176.737 176.737 176.958 -0.221 RESID 167 (S): CA 60.215 60.215 61.998 -1.783 RESID 167 (S): CB 61.654 61.654 62.253 -0.599 RESID 167 (S): H 8.099 8.099 8.529 -0.430 RESID 168 (R): N 122.916 122.916 121.004 1.912 RESID 168 (R): C 175.439 175.439 178.223 -2.784 RESID 168 (R): CA 60.615 60.615 57.618 2.997 RESID 168 (R): CB 28.011 28.011 29.793 -1.782 RESID 168 (R): H 6.596 6.596 7.894 -1.298 RESID 169 (I): N 118.335 118.335 120.595 -2.260 RESID 169 (I): C 177.779 177.779 177.788 -0.009 RESID 169 (I): CA 64.131 64.131 65.458 -1.327 RESID 169 (I): CB 36.961 36.961 37.673 -0.712 RESID 169 (I): H 7.928 7.928 7.787 0.141 RESID 170 (A): N 119.271 119.271 121.053 -1.782 RESID 170 (A): C 179.195 179.195 179.285 -0.090 RESID 170 (A): CA 53.902 53.902 55.366 -1.464 RESID 170 (A): CB 16.824 16.824 17.855 -1.031 RESID 170 (A): H 7.672 7.672 8.352 -0.680 RESID 171 (A): N 120.393 120.393 121.637 -1.244 RESID 171 (A): C 180.833 180.833 179.508 1.325 RESID 171 (A): CA 54.142 54.142 54.567 -0.425 RESID 171 (A): CB 16.504 16.504 17.834 -1.330 RESID 171 (A): H 7.258 7.258 7.260 -0.002 RESID 172 (W): N 121.501 121.501 118.420 3.081 RESID 172 (W): C 179.350 179.350 178.527 0.823 RESID 172 (W): CA 57.019 57.019 58.828 -1.809 RESID 172 (W): CB 27.292 27.292 28.702 -1.410 RESID 172 (W): H 8.936 8.936 7.866 1.070 RESID 173 (M): N 117.211 117.211 119.508 -2.297 RESID 173 (M): C 176.158 176.158 178.190 -2.032 RESID 173 (M): CA 60.238 60.238 59.242 0.996 RESID 173 (M): CB 28.833 28.833 32.945 -4.112 RESID 173 (M): H 8.885 8.885 8.702 0.183 RESID 174 (A): N 120.901 120.901 121.103 -0.202 RESID 174 (A): C 178.875 178.875 179.519 -0.644 RESID 174 (A): CA 54.861 54.861 55.562 -0.701 RESID 174 (A): CB 16.687 16.687 17.977 -1.290 RESID 174 (A): H 8.206 8.206 8.329 -0.123 RESID 175 (T): N 116.591 116.591 117.243 -0.652 RESID 175 (T): C 174.782 174.782 176.680 -1.898 RESID 175 (T): CA 66.209 66.209 67.055 -0.846 RESID 175 (T): CB 68.046 68.046 68.671 -0.625 RESID 175 (T): H 8.530 8.530 7.762 0.768 RESID 176 (Y): N 123.375 123.375 122.876 0.499 RESID 176 (Y): C 179.255 179.255 177.320 1.935 RESID 176 (Y): CA 62.373 62.373 61.157 1.216 RESID 176 (Y): CB 37.863 37.863 38.757 -0.894 RESID 176 (Y): H 8.822 8.822 8.154 0.668 RESID 177 (L): N 119.511 119.511 121.541 -2.030 RESID 177 (L): C 177.979 177.979 178.303 -0.324 RESID 177 (L): CA 58.457 58.457 58.391 0.066 RESID 177 (L): CB 41.276 41.276 41.843 -0.567 RESID 177 (L): H 8.759 8.759 8.750 0.009 RESID 178 (N): N 117.233 117.233 116.374 0.859 RESID 178 (N): C 176.021 176.021 176.861 -0.840 RESID 178 (N): CA 55.843 55.843 55.876 -0.033 RESID 178 (N): CB 38.103 38.103 38.455 -0.352 RESID 178 (N): H 8.333 8.333 7.895 0.438 RESID 179 (D): N 115.264 115.264 119.032 -3.768 RESID 179 (D): C 177.557 177.557 176.761 0.796 RESID 179 (D): CA 55.900 55.900 56.558 -0.658 RESID 179 (D): CB 39.279 39.279 41.293 -2.014 RESID 179 (D): H 8.451 8.451 7.935 0.516 RESID 180 (H): N 111.728 111.728 114.174 -2.446 RESID 180 (H): C 175.479 175.479 176.654 -1.175 RESID 180 (H): CA 55.421 55.421 56.468 -1.047 RESID 180 (H): CB 29.609 29.609 32.060 -2.451 RESID 180 (H): H 8.073 8.073 7.606 0.467 RESID 181 (L): N 116.833 116.833 121.921 -5.088 RESID 181 (L): C 176.160 176.160 178.446 -2.286 RESID 181 (L): CA 55.021 55.021 59.155 -4.134 RESID 181 (L): CB 41.756 41.756 41.959 -0.203 RESID 181 (L): H 7.183 7.183 7.667 -0.484 RESID 182 (E): N 121.364 121.364 118.543 2.821 RESID 182 (E): CA 61.014 61.014 61.696 -0.682 RESID 182 (E): CB 25.956 25.956 27.654 -1.698 RESID 182 (E): H 8.596 8.596 8.774 -0.178 RESID 184 (W): N 117.804 117.804 120.034 -2.230 RESID 184 (W): C 179.217 179.217 178.065 1.152 RESID 184 (W): CA 65.672 65.672 59.715 5.957 RESID 184 (W): CB 29.073 29.073 29.745 -0.672 RESID 184 (W): H 7.070 7.070 7.894 -0.824 RESID 185 (I): N 121.825 121.825 119.409 2.416 RESID 185 (I): C 178.655 178.655 177.776 0.879 RESID 185 (I): CA 65.272 65.272 64.748 0.524 RESID 185 (I): CB 35.945 35.945 37.853 -1.908 RESID 185 (I): H 8.396 8.396 8.206 0.190 RESID 186 (Q): N 116.489 116.489 115.137 1.352 RESID 186 (Q): C 179.035 179.035 176.717 2.318 RESID 186 (Q): CA 57.818 57.818 57.003 0.815 RESID 186 (Q): CB 26.813 26.813 28.415 -1.602 RESID 186 (Q): H 8.374 8.374 7.636 0.738 RESID 187 (E): N 118.764 118.764 119.616 -0.852 RESID 187 (E): C 176.458 176.458 177.398 -0.940 RESID 187 (E): CA 57.019 57.019 57.069 -0.050 RESID 187 (E): CB 28.411 28.411 30.546 -2.135 RESID 187 (E): H 7.515 7.515 7.572 -0.057 RESID 188 (N): N 116.561 116.561 116.748 -0.187 RESID 188 (N): C 173.620 173.620 174.561 -0.941 RESID 188 (N): CA 52.863 52.863 53.259 -0.396 RESID 188 (N): CB 36.721 36.721 39.717 -2.996 RESID 188 (N): H 7.092 7.092 7.982 -0.890 RESID 189 (G): N 104.897 104.897 105.098 -0.201 RESID 189 (G): C 175.658 175.658 172.570 3.088 RESID 189 (G): CA 44.792 44.792 44.462 0.330 RESID 189 (G): H 7.339 7.339 7.080 0.259 RESID 190 (G): N 108.292 108.292 107.602 0.690 RESID 190 (G): C 173.021 173.021 174.725 -1.704 RESID 190 (G): CA 43.354 43.354 45.090 -1.736 RESID 190 (G): H 8.462 8.462 9.200 -0.738 RESID 191 (W): N 118.031 118.031 121.799 -3.768 RESID 191 (W): C 178.136 178.136 177.308 0.828 RESID 191 (W): CA 59.416 59.416 60.409 -0.993 RESID 191 (W): CB 28.650 28.650 29.012 -0.362 RESID 191 (W): H 8.673 8.673 8.395 0.278 RESID 192 (D): N 117.298 117.298 118.315 -1.017 RESID 192 (D): C 179.058 179.058 177.301 1.757 RESID 192 (D): CA 56.859 56.859 56.043 0.816 RESID 192 (D): CB 39.279 39.279 39.639 -0.360 RESID 192 (D): H 8.846 8.846 7.857 0.989 RESID 193 (T): N 116.061 116.061 114.949 1.112 RESID 193 (T): C 174.979 174.979 175.800 -0.821 RESID 193 (T): CA 65.649 65.649 64.441 1.208 RESID 193 (T): CB 67.327 67.327 68.803 -1.476 RESID 193 (T): H 7.431 7.431 7.417 0.014 RESID 194 (F): N 121.789 121.789 122.804 -1.015 RESID 194 (F): C 176.418 176.418 177.072 -0.654 RESID 194 (F): CA 61.014 61.014 61.085 -0.071 RESID 194 (F): CB 36.881 36.881 39.245 -2.365 RESID 194 (F): H 6.527 6.527 8.177 -1.650 RESID 195 (V): N 116.988 116.988 117.612 -0.624 RESID 195 (V): C 178.078 178.078 177.898 0.180 RESID 195 (V): CA 65.752 65.752 65.934 -0.182 RESID 195 (V): CB 30.488 30.488 30.692 -0.204 RESID 195 (V): H 7.747 7.747 7.980 -0.233 RESID 196 (E): N 120.171 120.171 119.506 0.665 RESID 196 (E): C 177.976 177.976 178.214 -0.238 RESID 196 (E): CA 58.320 58.320 59.305 -0.985 RESID 196 (E): CB 28.673 28.673 29.279 -0.606 RESID 196 (E): H 7.497 7.497 7.999 -0.502 RESID 197 (L): N 117.210 117.210 113.694 3.516 RESID 197 (L): C 178.376 178.376 176.377 1.999 RESID 197 (L): CA 55.900 55.900 55.375 0.525 RESID 197 (L): CB 42.395 42.395 41.298 1.097 RESID 197 (L): H 7.626 7.626 7.456 0.170 RESID 198 (Y): N 115.681 115.681 120.220 -4.539 RESID 198 (Y): C 176.577 176.577 176.477 0.100 RESID 198 (Y): CA 58.377 58.377 58.794 -0.417 RESID 198 (Y): CB 37.521 37.521 39.652 -2.131 RESID 198 (Y): H 8.081 8.081 7.649 0.432 RESID 199 (G): N 108.201 108.201 106.924 1.277 RESID 199 (G): C 173.640 173.640 175.400 -1.760 RESID 199 (G): CA 44.553 44.553 45.426 -0.873 RESID 199 (G): H 8.032 8.032 8.071 -0.039 RESID 200 (N): N 118.385 118.385 118.338 0.047 RESID 200 (N): C 175.081 175.081 174.877 0.204 RESID 200 (N): CA 52.784 52.784 52.652 0.132 RESID 200 (N): CB 37.441 37.441 39.391 -1.950 RESID 200 (N): H 8.300 8.300 8.133 0.167 N HA C CA CB H RESID 6 (Q): 3.992 ----- 0.411 -0.100 1.162 -0.209 RESID 7 (S): 1.791 ----- -0.368 -4.506 -0.954 -0.581 RESID 8 (N): -1.782 ----- -0.016 -2.767 -1.677 0.431 RESID 9 (R): -2.338 ----- -1.515 -1.242 1.059 -0.955 RESID 10 (E): -2.795 ----- 0.319 -3.964 -0.154 -0.437 RESID 11 (L): -0.454 ----- -0.904 -0.723 -1.431 0.163 RESID 12 (V): -1.876 ----- -2.136 -0.013 -0.249 -0.296 RESID 13 (V): 0.452 ----- 0.986 -0.211 -2.053 0.142 RESID 14 (D): -2.064 ----- -0.841 0.289 1.222 -0.063 RESID 15 (F): -1.372 ----- 0.337 1.125 -0.538 0.071 RESID 16 (L): -3.620 ----- -2.866 -0.714 -1.519 0.677 RESID 17 (S): -1.829 ----- 0.573 -0.074 -1.998 0.249 RESID 18 (Y): 1.720 ----- 0.211 -1.956 -2.003 -0.131 RESID 19 (K): 0.273 ----- 1.205 -1.831 -3.282 0.610 RESID 20 (L): -0.235 ----- 3.156 2.043 -2.325 0.877 RESID 21 (S): 5.384 ----- 4.227 2.754 -0.743 1.152 RESID 22 (Q): 2.126 ----- 1.407 0.330 -2.724 0.110 RESID 23 (K): -1.017 ----- 0.776 -3.349 -2.668 -1.146 RESID 24 (G): -5.108 ----- 1.517 -0.403 ----- -0.457 RESID 25 (Y): 4.398 ----- 0.533 2.347 0.305 0.788 RESID 26 (S): -6.259 ----- -2.094 -1.633 -0.196 0.181 RESID 27 (W): 4.896 ----- -3.182 -0.022 0.157 0.909 RESID 28 (S): -0.358 ----- -2.487 5.946 -0.425 0.322 RESID 29 (Q): -0.018 ----- 0.142 -2.610 -0.876 -0.067 RESID 30 (F): -4.874 ----- 0.350 -3.480 -1.658 -0.833 RESID 87 (A): -0.126 ----- -0.971 -2.411 -1.825 -0.844 RESID 88 (A): 1.245 ----- -0.198 3.947 0.427 0.284 RESID 89 (V): 0.667 ----- 0.218 -4.328 -0.464 -0.277 RESID 90 (K): 2.018 ----- -2.817 -3.922 -2.954 0.391 RESID 91 (Q): -2.466 ----- -1.169 -0.360 -0.780 0.208 RESID 92 (A): -4.132 ----- -0.299 -1.164 -1.598 -0.739 RESID 93 (L): 1.113 ----- 0.017 0.472 0.040 0.139 RESID 94 (R): -1.932 ----- -0.016 -0.071 -1.500 -0.100 RESID 95 (E): -3.185 ----- 0.750 -1.568 -1.296 -0.486 RESID 96 (A): 1.941 ----- 1.241 -0.681 -0.668 1.164 RESID 97 (G): 1.042 ----- 1.848 -1.475 ----- 0.446 RESID 98 (D): -0.152 ----- -0.256 -0.669 -2.339 -0.525 RESID 99 (E): 0.733 ----- 0.451 -5.384 -1.249 0.252 RESID 100 (F): 0.917 ----- 0.993 -3.788 0.482 0.402 RESID 101 (E): -3.642 ----- -1.747 -2.604 -1.274 -0.562 RESID 102 (L): 0.136 ----- ----- -1.445 -0.895 -0.380 RESID 103 (R): -2.908 ----- -0.446 0.310 0.272 -0.275 RESID 104 (Y): 0.085 ----- -2.302 -0.325 -2.006 0.298 RESID 105 (R): 0.666 ----- 1.369 0.964 -1.033 -1.338 RESID 106 (R): -0.222 ----- 0.920 0.980 -2.821 0.669 RESID 107 (A): 0.426 ----- -0.971 0.855 -0.248 0.031 RESID 108 (F): 4.984 ----- 0.334 -0.022 0.455 0.389 RESID 109 (S): -2.873 ----- 0.779 -2.080 -1.827 0.137 RESID 110 (D): -2.943 ----- -0.588 -1.069 -2.841 -0.245 RESID 111 (L): 0.556 ----- 0.062 -1.472 -0.764 -0.958 RESID 112 (T): -4.055 ----- -0.296 -1.390 -0.881 0.369 RESID 113 (S): -2.641 ----- -0.311 -1.481 -0.788 -0.146 RESID 114 (Q): -1.965 ----- -2.093 -1.570 -0.698 -0.431 RESID 115 (L): -0.090 ----- -1.125 -1.226 -0.091 -0.687 RESID 116 (H): 2.844 ----- -0.166 -0.198 -0.947 0.140 RESID 117 (I): 8.108 ----- 1.016 -1.335 1.651 0.504 RESID 118 (T): -2.341 ----- ----- -1.835 -5.231 0.159 RESID 120 (G): 1.831 ----- 6.739 -1.510 ----- 0.260 RESID 121 (T): -0.769 ----- 2.821 -0.594 -3.550 -0.722 RESID 122 (A): -1.339 ----- 0.559 -0.617 -1.360 0.646 RESID 123 (Y): 7.823 ----- -0.753 1.197 -1.649 0.942 RESID 124 (Q): -6.473 ----- -0.182 -0.592 -1.908 0.961 RESID 125 (S): -1.203 ----- 3.475 0.100 -1.341 -0.382 RESID 126 (F): -10.563 ----- -2.031 0.188 -1.269 -1.492 RESID 127 (E): 0.831 ----- -1.963 -2.076 -0.365 0.531 RESID 128 (Q): -4.853 ----- -0.074 -0.570 -1.368 -0.551 RESID 129 (V): -0.702 ----- -1.118 -1.166 -1.096 -0.791 RESID 130 (V): -0.739 ----- -0.498 -0.935 -1.114 -0.562 RESID 131 (N): -0.009 ----- 1.883 -1.624 -2.297 -0.207 RESID 132 (E): -1.123 ----- -0.185 -0.782 -2.114 -0.308 RESID 133 (L): -0.046 ----- 0.560 -0.615 -1.880 -0.025 RESID 134 (F): -3.532 ----- -0.442 -2.981 -0.455 -0.450 RESID 135 (R): 5.265 ----- 0.594 1.575 -2.718 -0.392 RESID 136 (D): -0.360 ----- -1.600 -0.909 -4.937 1.119 RESID 137 (G): -0.929 ----- -1.424 -2.054 ----- -0.855 RESID 138 (V): -4.257 ----- -0.624 -0.001 0.786 -0.192 RESID 139 (N): -8.458 ----- -0.359 -1.433 -2.271 -1.415 RESID 140 (W): -7.536 ----- 0.782 1.688 -0.606 -0.494 RESID 141 (G): -0.425 ----- 1.969 0.457 ----- -0.428 RESID 142 (R): -0.611 ----- -0.465 -0.017 -0.284 0.401 RESID 143 (I): 1.233 ----- 0.617 1.928 -2.220 0.150 RESID 144 (V): 1.983 ----- -0.104 0.990 -0.187 0.954 RESID 145 (A): -1.457 ----- -0.860 -0.854 -1.123 0.140 RESID 146 (F): -0.527 ----- 2.360 -0.665 -1.143 -0.095 RESID 147 (F): 2.364 ----- -0.303 -2.926 1.161 -0.402 RESID 148 (S): -1.835 ----- 1.097 0.964 -0.452 0.412 RESID 149 (F): 3.045 ----- -1.785 -1.572 -1.039 0.814 RESID 150 (G): -0.038 ----- 0.197 0.399 ----- 0.012 RESID 151 (G): -2.443 ----- -1.268 0.167 ----- 0.359 RESID 152 (A): 0.497 ----- -1.726 -0.254 -1.445 0.352 RESID 153 (L): -1.307 ----- 1.341 -0.857 -1.012 0.472 RESID 154 (C): 0.887 ----- 0.647 -2.841 -2.097 -0.429 RESID 155 (V): -3.023 ----- -2.811 -0.517 -0.226 0.485 RESID 156 (E): 0.539 ----- -1.048 2.987 -1.462 0.057 RESID 157 (S): -2.968 ----- -0.911 0.028 -2.420 -0.334 RESID 158 (V): -0.695 ----- -3.545 1.347 -1.368 -0.159 RESID 159 (D): 1.258 ----- 0.031 -0.046 -1.072 -0.116 RESID 160 (K): -2.390 ----- -0.710 -0.699 -2.538 0.037 RESID 161 (E): -4.204 ----- -0.757 -1.407 -3.031 -0.095 RESID 162 (M): 2.239 ----- -0.680 -4.625 -3.518 -0.255 RESID 163 (Q): 1.614 ----- 0.568 0.592 -1.088 0.417 RESID 164 (V): -3.412 ----- -2.002 -3.020 -1.240 -0.117 RESID 165 (L): -2.403 ----- -0.616 -2.443 -2.164 -0.018 RESID 166 (V): 1.374 ----- -1.296 1.138 -1.740 -0.620 RESID 167 (S): -5.598 ----- -0.221 -1.783 -0.599 -0.430 RESID 168 (R): 1.912 ----- -2.784 2.997 -1.782 -1.298 RESID 169 (I): -2.260 ----- -0.009 -1.327 -0.712 0.141 RESID 170 (A): -1.782 ----- -0.090 -1.464 -1.031 -0.680 RESID 171 (A): -1.244 ----- 1.325 -0.425 -1.330 -0.002 RESID 172 (W): 3.081 ----- 0.823 -1.809 -1.410 1.070 RESID 173 (M): -2.297 ----- -2.032 0.996 -4.112 0.183 RESID 174 (A): -0.202 ----- -0.644 -0.701 -1.290 -0.123 RESID 175 (T): -0.652 ----- -1.898 -0.846 -0.625 0.768 RESID 176 (Y): 0.499 ----- 1.935 1.216 -0.894 0.668 RESID 177 (L): -2.030 ----- -0.324 0.066 -0.567 0.009 RESID 178 (N): 0.859 ----- -0.840 -0.033 -0.352 0.438 RESID 179 (D): -3.768 ----- 0.796 -0.658 -2.014 0.516 RESID 180 (H): -2.446 ----- -1.175 -1.047 -2.451 0.467 RESID 181 (L): -5.088 ----- -2.286 -4.134 -0.203 -0.484 RESID 182 (E): 2.821 ----- ----- -0.682 -1.698 -0.178 RESID 184 (W): -2.230 ----- 1.152 5.957 -0.672 -0.824 RESID 185 (I): 2.416 ----- 0.879 0.524 -1.908 0.190 RESID 186 (Q): 1.352 ----- 2.318 0.815 -1.602 0.738 RESID 187 (E): -0.852 ----- -0.940 -0.050 -2.135 -0.057 RESID 188 (N): -0.187 ----- -0.941 -0.396 -2.996 -0.890 RESID 189 (G): -0.201 ----- 3.088 0.330 ----- 0.259 RESID 190 (G): 0.690 ----- -1.704 -1.736 ----- -0.738 RESID 191 (W): -3.768 ----- 0.828 -0.993 -0.362 0.278 RESID 192 (D): -1.017 ----- 1.757 0.816 -0.360 0.989 RESID 193 (T): 1.112 ----- -0.821 1.208 -1.476 0.014 RESID 194 (F): -1.015 ----- -0.654 -0.071 -2.365 -1.650 RESID 195 (V): -0.624 ----- 0.180 -0.182 -0.204 -0.233 RESID 196 (E): 0.665 ----- -0.238 -0.985 -0.606 -0.502 RESID 197 (L): 3.516 ----- 1.999 0.525 1.097 0.170 RESID 198 (Y): -4.539 ----- 0.100 -0.417 -2.131 0.432 RESID 199 (G): 1.277 ----- -1.760 -0.873 ----- -0.039 RESID 200 (N): 0.047 ----- 0.204 0.132 -1.950 0.167 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 138 Average Difference: 0.675 +/- 2.884 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: 1.524 ppm Count: 135 Average Difference: 0.105 +/- 1.526 ppm DATA CS_STAT_INFO CA RMS: 1.869 ppm Count: 138 Average Difference: 0.595 +/- 1.778 ppm DATA CS_STAT_INFO CB RMS: 1.715 ppm Count: 128 Average Difference: 1.253 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 138 Average Difference: 0.029 +/- 0.578 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.643 -4.472 RESID 5 (S): C 174.320 174.320 174.449 -0.129 RESID 5 (S): CA 57.898 57.898 58.958 -1.060 RESID 5 (S): CB 62.533 62.533 63.603 -1.070 RESID 5 (S): H 8.224 8.224 8.701 -0.477 RESID 6 (Q): N 122.369 122.369 118.690 3.679 RESID 6 (Q): C 176.418 176.418 176.089 0.329 RESID 6 (Q): CA 55.900 55.900 56.094 -0.195 RESID 6 (Q): CB 28.810 28.810 27.995 0.815 RESID 6 (Q): H 8.337 8.337 8.510 -0.173 RESID 7 (S): N 116.584 116.584 115.194 1.390 RESID 7 (S): C 175.859 175.859 176.213 -0.354 RESID 7 (S): CA 56.260 56.260 60.930 -4.670 RESID 7 (S): CB 61.916 61.916 62.671 -0.755 RESID 7 (S): H 8.221 8.221 8.803 -0.582 RESID 8 (N): N 119.373 119.373 120.588 -1.215 RESID 8 (N): C 177.259 177.259 177.280 -0.021 RESID 8 (N): CA 53.207 53.207 56.144 -2.937 RESID 8 (N): CB 36.664 36.664 38.286 -1.622 RESID 8 (N): H 8.375 8.375 7.965 0.410 RESID 9 (R): N 119.039 119.039 121.199 -2.160 RESID 9 (R): C 176.977 176.977 178.585 -1.608 RESID 9 (R): CA 58.006 58.006 58.993 -0.987 RESID 9 (R): CB 31.310 31.310 30.157 1.153 RESID 9 (R): H 7.815 7.815 8.400 -0.585 RESID 10 (E): N 117.158 117.158 120.366 -3.208 RESID 10 (E): C 179.475 179.475 179.145 0.330 RESID 10 (E): CA 55.497 55.497 59.277 -3.780 RESID 10 (E): CB 28.993 28.993 29.132 -0.139 RESID 10 (E): H 7.949 7.949 8.343 -0.394 RESID 11 (L): N 119.880 119.880 120.418 -0.538 RESID 11 (L): C 178.096 178.096 179.013 -0.917 RESID 11 (L): CA 57.201 57.201 57.898 -0.697 RESID 11 (L): CB 39.918 39.918 41.320 -1.402 RESID 11 (L): H 7.807 7.807 7.988 -0.181 RESID 12 (V): N 117.702 117.702 119.610 -1.908 RESID 12 (V): C 176.377 176.377 178.451 -2.074 RESID 12 (V): CA 67.088 67.088 67.060 0.028 RESID 12 (V): CB 30.968 30.968 31.256 -0.288 RESID 12 (V): H 7.690 7.690 7.940 -0.250 RESID 13 (V): N 116.258 116.258 115.852 0.406 RESID 13 (V): C 178.416 178.416 177.273 1.143 RESID 13 (V): CA 65.912 65.912 65.808 0.104 RESID 13 (V): CB 28.593 28.593 30.758 -2.165 RESID 13 (V): H 8.225 8.225 7.914 0.311 RESID 14 (D): N 120.362 120.362 122.387 -2.025 RESID 14 (D): C 177.040 177.040 177.782 -0.742 RESID 14 (D): CA 57.978 57.978 57.511 0.467 RESID 14 (D): CB 42.258 42.258 41.108 1.149 RESID 14 (D): H 7.967 7.967 8.081 -0.114 RESID 15 (F): N 119.747 119.747 120.250 -0.503 RESID 15 (F): C 177.876 177.876 177.322 0.554 RESID 15 (F): CA 62.475 62.475 61.176 1.299 RESID 15 (F): CB 38.582 38.582 39.112 -0.530 RESID 15 (F): H 8.308 8.308 8.315 -0.007 RESID 16 (L): N 116.203 116.203 119.945 -3.742 RESID 16 (L): C 175.618 175.618 178.394 -2.776 RESID 16 (L): CA 57.578 57.578 58.243 -0.665 RESID 16 (L): CB 40.340 40.340 41.790 -1.450 RESID 16 (L): H 8.718 8.718 7.972 0.746 RESID 17 (S): N 113.607 113.607 115.287 -1.680 RESID 17 (S): C 176.980 176.980 176.411 0.569 RESID 17 (S): CA 62.150 62.150 62.284 -0.134 RESID 17 (S): CB 60.854 60.854 62.852 -1.998 RESID 17 (S): H 8.338 8.338 8.288 0.050 RESID 18 (Y): N 124.591 124.591 122.600 1.991 RESID 18 (Y): C 177.996 177.996 176.852 1.144 RESID 18 (Y): CA 59.279 59.279 60.792 -1.514 RESID 18 (Y): CB 36.345 36.345 38.458 -2.113 RESID 18 (Y): H 8.228 8.228 8.012 0.216 RESID 19 (K): N 119.761 119.761 118.435 1.326 RESID 19 (K): C 179.841 179.841 178.406 1.435 RESID 19 (K): CA 56.083 56.083 57.498 -1.415 RESID 19 (K): CB 28.650 28.650 32.382 -3.732 RESID 19 (K): H 8.230 8.230 7.342 0.888 RESID 20 (L): N 118.077 118.077 119.362 -1.285 RESID 20 (L): C 179.654 179.654 177.243 2.411 RESID 20 (L): CA 57.978 57.978 56.611 1.367 RESID 20 (L): CB 39.438 39.438 41.714 -2.276 RESID 20 (L): H 8.534 8.534 8.085 0.449 RESID 21 (S): N 117.073 117.073 111.253 5.820 RESID 21 (S): C 178.204 178.204 174.008 4.196 RESID 21 (S): CA 60.375 60.375 58.028 2.347 RESID 21 (S): CB 61.836 61.836 62.211 -0.375 RESID 21 (S): H 8.239 8.239 7.271 0.968 RESID 22 (Q): N 122.767 122.767 120.215 2.552 RESID 22 (Q): C 176.997 176.997 175.550 1.447 RESID 22 (Q): CA 57.578 57.578 57.203 0.375 RESID 22 (Q): CB 27.132 27.132 29.775 -2.643 RESID 22 (Q): H 7.632 7.632 7.551 0.081 RESID 23 (K): N 116.016 116.016 116.544 -0.528 RESID 23 (K): C 175.419 175.419 174.820 0.599 RESID 23 (K): CA 52.943 52.943 55.949 -3.006 RESID 23 (K): CB 31.048 31.048 34.115 -3.067 RESID 23 (K): H 7.167 7.167 8.292 -1.125 RESID 24 (G): N 105.329 105.329 111.217 -5.888 RESID 24 (G): C 173.680 173.680 172.678 1.002 RESID 24 (G): CA 44.313 44.313 45.061 -0.748 RESID 24 (G): H 7.504 7.504 8.275 -0.771 RESID 25 (Y): N 119.528 119.528 114.056 5.472 RESID 25 (Y): C 174.779 174.779 174.178 0.601 RESID 25 (Y): CA 57.761 57.761 54.541 3.220 RESID 25 (Y): CB 39.301 39.301 38.938 0.363 RESID 25 (Y): H 7.817 7.817 6.874 0.943 RESID 26 (S): N 115.815 115.815 121.416 -5.601 RESID 26 (S): C 173.860 173.860 176.078 -2.218 RESID 26 (S): CA 56.083 56.083 57.263 -1.180 RESID 26 (S): CB 63.275 63.275 63.698 -0.423 RESID 26 (S): H 8.475 8.475 8.202 0.273 RESID 27 (W): N 126.476 126.476 122.144 4.332 RESID 27 (W): C 174.141 174.141 177.501 -3.360 RESID 27 (W): CA 58.400 58.400 58.501 -0.101 RESID 27 (W): CB 29.210 29.210 29.169 0.041 RESID 27 (W): H 8.720 8.720 7.867 0.853 RESID 28 (S): N 114.011 114.011 114.979 -0.968 RESID 28 (S): C 172.859 172.859 175.541 -2.682 RESID 28 (S): CA 66.186 66.186 60.494 5.692 RESID 28 (S): CB 61.996 61.996 62.358 -0.361 RESID 28 (S): H 8.034 8.034 7.790 0.244 RESID 29 (Q): N 120.138 120.138 119.526 0.612 RESID 29 (Q): C 177.250 177.250 176.248 1.002 RESID 29 (Q): CA 55.170 55.170 57.574 -2.404 RESID 29 (Q): CB 28.339 28.339 29.028 -0.689 RESID 29 (Q): H 7.323 7.323 7.509 -0.186 RESID 30 (F): N 113.775 113.775 118.494 -4.719 RESID 30 (F): C 176.814 176.814 176.560 0.254 RESID 30 (F): CA 56.163 56.163 58.803 -2.639 RESID 30 (F): CB 37.840 37.840 39.922 -2.082 RESID 30 (F): H 6.778 6.778 7.565 -0.787 RESID 87 (A): N 124.732 124.732 122.379 2.353 RESID 87 (A): C 175.941 175.941 176.749 -0.808 RESID 87 (A): CA 49.850 49.850 52.023 -2.172 RESID 87 (A): CB 17.566 17.566 19.620 -2.054 RESID 87 (A): H 8.079 8.079 8.530 -0.451 RESID 88 (A): N 121.664 121.664 121.035 0.629 RESID 88 (A): C 177.523 177.523 178.149 -0.626 RESID 88 (A): CA 56.151 56.151 52.551 3.600 RESID 88 (A): CB 17.463 17.463 17.382 0.081 RESID 88 (A): H 7.951 7.951 7.861 0.090 RESID 89 (V): N 119.415 119.415 118.893 0.522 RESID 89 (V): C 176.857 176.857 176.692 0.165 RESID 89 (V): CA 61.836 61.836 66.186 -4.350 RESID 89 (V): CB 31.071 31.071 31.460 -0.389 RESID 89 (V): H 8.161 8.161 8.400 -0.239 RESID 90 (K): N 121.221 121.221 118.391 2.830 RESID 90 (K): C 175.559 175.559 178.381 -2.822 RESID 90 (K): CA 56.083 56.083 59.753 -3.670 RESID 90 (K): CB 28.913 28.913 31.886 -2.973 RESID 90 (K): H 8.529 8.529 8.219 0.310 RESID 91 (Q): N 115.879 115.879 118.733 -2.854 RESID 91 (Q): C 176.950 176.950 178.113 -1.163 RESID 91 (Q): CA 57.921 57.921 58.215 -0.294 RESID 91 (Q): CB 27.235 27.235 28.209 -0.974 RESID 91 (Q): H 7.973 7.973 7.508 0.465 RESID 92 (A): N 119.538 119.538 123.744 -4.206 RESID 92 (A): C 179.537 179.537 179.804 -0.267 RESID 92 (A): CA 54.245 54.245 55.369 -1.124 RESID 92 (A): CB 16.767 16.767 18.231 -1.464 RESID 92 (A): H 7.661 7.661 8.486 -0.825 RESID 93 (L): N 120.236 120.236 118.386 1.850 RESID 93 (L): C 179.075 179.075 179.284 -0.209 RESID 93 (L): CA 57.787 57.787 57.275 0.512 RESID 93 (L): CB 40.557 40.557 40.531 0.026 RESID 93 (L): H 8.544 8.544 8.248 0.296 RESID 94 (R): N 118.361 118.361 120.575 -2.214 RESID 94 (R): C 178.396 178.396 178.515 -0.119 RESID 94 (R): CA 59.736 59.736 59.672 0.064 RESID 94 (R): CB 28.091 28.091 29.720 -1.629 RESID 94 (R): H 8.057 8.057 7.884 0.173 RESID 95 (E): N 115.851 115.851 119.279 -3.428 RESID 95 (E): C 179.794 179.794 179.051 0.743 RESID 95 (E): CA 58.217 58.217 59.772 -1.555 RESID 95 (E): CB 28.091 28.091 29.408 -1.317 RESID 95 (E): H 7.737 7.737 8.570 -0.833 RESID 96 (A): N 122.958 122.958 120.947 2.011 RESID 96 (A): C 181.313 181.313 180.070 1.243 RESID 96 (A): CA 54.302 54.302 55.004 -0.702 RESID 96 (A): CB 17.703 17.703 18.437 -0.734 RESID 96 (A): H 8.824 8.824 7.851 0.973 RESID 97 (G): N 108.363 108.363 106.910 1.453 RESID 97 (G): C 178.177 178.177 176.226 1.951 RESID 97 (G): CA 45.991 45.991 47.277 -1.286 RESID 97 (G): H 9.088 9.088 8.300 0.788 RESID 98 (D): N 122.197 122.197 122.143 0.054 RESID 98 (D): C 178.715 178.715 178.815 -0.100 RESID 98 (D): CA 57.019 57.019 57.361 -0.342 RESID 98 (D): CB 38.479 38.479 40.982 -2.503 RESID 98 (D): H 8.102 8.102 8.405 -0.303 RESID 99 (E): N 120.103 120.103 119.007 1.096 RESID 99 (E): C 179.513 179.513 178.477 1.036 RESID 99 (E): CA 53.752 53.752 58.792 -5.040 RESID 99 (E): CB 28.491 28.491 29.641 -1.150 RESID 99 (E): H 8.115 8.115 7.887 0.228 RESID 100 (F): N 120.218 120.218 118.879 1.339 RESID 100 (F): C 178.618 178.618 177.991 0.627 RESID 100 (F): CA 57.460 57.460 58.267 -0.807 RESID 100 (F): CB 40.336 40.336 40.056 0.280 RESID 100 (F): H 8.535 8.535 7.734 0.801 RESID 101 (E): N 117.531 117.531 121.925 -4.394 RESID 101 (E): C 177.339 177.339 178.770 -1.431 RESID 101 (E): CA 57.601 57.601 60.211 -2.610 RESID 101 (E): CB 28.593 28.593 29.743 -1.150 RESID 101 (E): H 8.032 8.032 8.648 -0.616 RESID 102 (L): N 116.641 116.641 115.742 0.899 RESID 102 (L): CA 56.588 56.588 57.777 -1.189 RESID 102 (L): CB 40.773 40.773 41.627 -0.854 RESID 102 (L): H 7.369 7.369 7.684 -0.315 RESID 103 (R): N 115.854 115.854 118.275 -2.421 RESID 103 (R): C 177.605 177.605 177.746 -0.141 RESID 103 (R): CA 58.987 58.987 58.271 0.716 RESID 103 (R): CB 31.150 31.150 31.502 -0.352 RESID 103 (R): H 7.472 7.472 8.047 -0.575 RESID 104 (Y): N 119.078 119.078 119.597 -0.519 RESID 104 (Y): C 174.962 174.962 177.298 -2.336 RESID 104 (Y): CA 60.841 60.841 60.806 0.035 RESID 104 (Y): CB 36.628 36.628 38.800 -2.172 RESID 104 (Y): H 7.904 7.904 7.974 -0.070 RESID 105 (R): N 119.378 119.378 118.466 0.912 RESID 105 (R): C 178.395 178.395 177.014 1.381 RESID 105 (R): CA 57.921 57.921 56.697 1.224 RESID 105 (R): CB 27.794 27.794 29.004 -1.210 RESID 105 (R): H 7.195 7.195 8.503 -1.308 RESID 106 (R): N 118.875 118.875 119.645 -0.770 RESID 106 (R): C 177.257 177.257 176.164 1.093 RESID 106 (R): CA 56.915 56.915 55.736 1.179 RESID 106 (R): CB 27.554 27.554 30.402 -2.848 RESID 106 (R): H 8.452 8.452 7.859 0.593 RESID 107 (A): N 121.864 121.864 122.111 -0.247 RESID 107 (A): C 175.701 175.701 176.519 -0.818 RESID 107 (A): CA 54.644 54.644 54.136 0.508 RESID 107 (A): CB 17.063 17.063 17.186 -0.123 RESID 107 (A): H 7.839 7.839 7.946 -0.107 RESID 108 (F): N 121.984 121.984 119.862 2.122 RESID 108 (F): C 174.982 174.982 174.430 0.552 RESID 108 (F): CA 57.042 57.042 56.630 0.412 RESID 108 (F): CB 39.838 39.838 38.097 1.740 RESID 108 (F): H 8.392 8.392 7.854 0.538 RESID 109 (S): N 114.585 114.585 116.706 -2.121 RESID 109 (S): C 175.421 175.421 174.569 0.852 RESID 109 (S): CA 55.044 55.044 56.581 -1.537 RESID 109 (S): CB 63.241 63.241 66.101 -2.860 RESID 109 (S): H 7.810 7.810 8.354 -0.544 RESID 110 (D): N 119.725 119.725 121.998 -2.273 RESID 110 (D): C 178.196 178.196 178.728 -0.532 RESID 110 (D): CA 55.980 55.980 57.200 -1.220 RESID 110 (D): CB 37.840 37.840 40.506 -2.666 RESID 110 (D): H 8.380 8.380 8.501 -0.121 RESID 111 (L): N 120.827 120.827 119.645 1.182 RESID 111 (L): C 178.804 178.804 178.392 0.412 RESID 111 (L): CA 57.099 57.099 58.475 -1.376 RESID 111 (L): CB 40.797 40.797 41.424 -0.627 RESID 111 (L): H 7.783 7.783 8.265 -0.482 RESID 112 (T): N 109.101 109.101 113.483 -4.382 RESID 112 (T): C 177.157 177.157 177.260 -0.103 RESID 112 (T): CA 64.690 64.690 66.650 -1.960 RESID 112 (T): CB 67.407 67.407 68.382 -0.975 RESID 112 (T): H 8.331 8.331 7.673 0.658 RESID 113 (S): N 115.811 115.811 117.713 -1.902 RESID 113 (S): C 175.319 175.319 176.237 -0.918 RESID 113 (S): CA 59.736 59.736 60.893 -1.157 RESID 113 (S): CB 62.213 62.213 63.026 -0.813 RESID 113 (S): H 7.645 7.645 7.659 -0.014 RESID 114 (Q): N 118.421 118.421 121.789 -3.368 RESID 114 (Q): C 175.978 175.978 177.750 -1.772 RESID 114 (Q): CA 56.459 56.459 58.285 -1.826 RESID 114 (Q): CB 28.011 28.011 28.619 -0.608 RESID 114 (Q): H 7.614 7.614 7.977 -0.363 RESID 115 (L): N 118.236 118.236 117.907 0.329 RESID 115 (L): C 176.198 176.198 177.438 -1.240 RESID 115 (L): CA 54.804 54.804 55.899 -1.095 RESID 115 (L): CB 42.555 42.555 42.754 -0.199 RESID 115 (L): H 7.383 7.383 8.265 -0.882 RESID 116 (H): N 119.694 119.694 116.806 2.888 RESID 116 (H): C 174.122 174.122 174.279 -0.157 RESID 116 (H): CA 56.379 56.379 57.100 -0.721 RESID 116 (H): CB 28.251 28.251 29.210 -0.959 RESID 116 (H): H 8.158 8.158 7.904 0.254 RESID 117 (I): N 122.347 122.347 113.838 8.509 RESID 117 (I): C 176.377 176.377 175.333 1.044 RESID 117 (I): CA 60.717 60.717 61.983 -1.266 RESID 117 (I): CB 37.224 37.224 35.704 1.520 RESID 117 (I): H 8.658 8.658 8.086 0.572 RESID 118 (T): N 115.798 115.798 118.642 -2.844 RESID 118 (T): CA 57.921 57.921 59.853 -1.932 RESID 118 (T): CB 63.434 63.434 68.689 -5.255 RESID 118 (T): H 8.227 8.227 8.112 0.115 RESID 120 (G): N 109.574 109.574 108.014 1.560 RESID 120 (G): C 180.495 180.495 173.700 6.795 RESID 120 (G): CA 44.393 44.393 45.568 -1.175 RESID 120 (G): H 8.429 8.429 8.082 0.347 RESID 121 (T): N 113.419 113.419 116.167 -2.748 RESID 121 (T): C 178.096 178.096 173.841 4.255 RESID 121 (T): CA 62.041 62.041 61.961 0.080 RESID 121 (T): CB 63.994 63.994 66.669 -2.675 RESID 121 (T): H 7.774 7.774 8.257 -0.483 RESID 122 (A): N 121.876 121.876 124.460 -2.584 RESID 122 (A): C 177.397 177.397 176.829 0.568 RESID 122 (A): CA 52.624 52.624 53.630 -1.006 RESID 122 (A): CB 18.525 18.525 21.231 -2.706 RESID 122 (A): H 7.944 7.944 8.333 -0.389 RESID 123 (Y): N 120.931 120.931 115.143 5.788 RESID 123 (Y): C 176.060 176.060 177.237 -1.177 RESID 123 (Y): CA 60.055 60.055 58.713 1.342 RESID 123 (Y): CB 36.482 36.482 38.406 -1.924 RESID 123 (Y): H 8.748 8.748 7.595 1.153 RESID 124 (Q): N 115.002 115.002 121.457 -6.455 RESID 124 (Q): C 178.098 178.098 178.390 -0.292 RESID 124 (Q): CA 58.640 58.640 59.252 -0.612 RESID 124 (Q): CB 26.516 26.516 28.539 -2.023 RESID 124 (Q): H 8.454 8.454 7.435 1.019 RESID 125 (S): N 114.135 114.135 115.355 -1.220 RESID 125 (S): C 179.557 179.557 176.129 3.428 RESID 125 (S): CA 61.357 61.357 61.358 -0.001 RESID 125 (S): CB 61.357 61.357 62.775 -1.418 RESID 125 (S): H 7.283 7.283 7.620 -0.337 RESID 126 (F): N 113.327 113.327 123.681 -10.354 RESID 126 (F): C 174.879 174.879 176.841 -1.962 RESID 126 (F): CA 61.117 61.117 60.954 0.163 RESID 126 (F): CB 37.703 37.703 39.059 -1.356 RESID 126 (F): H 6.606 6.606 8.006 -1.400 RESID 127 (E): N 119.398 119.398 118.579 0.819 RESID 127 (E): C 176.857 176.857 179.043 -2.186 RESID 127 (E): CA 58.058 58.058 59.639 -1.581 RESID 127 (E): CB 28.890 28.890 28.999 -0.109 RESID 127 (E): H 8.546 8.546 7.981 0.565 RESID 128 (Q): N 114.754 114.754 119.460 -4.706 RESID 128 (Q): C 178.356 178.356 178.723 -0.367 RESID 128 (Q): CA 58.080 58.080 58.510 -0.429 RESID 128 (Q): CB 26.995 26.995 28.429 -1.434 RESID 128 (Q): H 7.525 7.525 7.966 -0.441 RESID 129 (V): N 118.194 118.194 119.676 -1.482 RESID 129 (V): C 177.756 177.756 178.188 -0.432 RESID 129 (V): CA 65.090 65.090 66.295 -1.205 RESID 129 (V): CB 30.249 30.249 31.460 -1.211 RESID 129 (V): H 7.036 7.036 7.733 -0.697 RESID 130 (V): N 119.459 119.459 119.521 -0.062 RESID 130 (V): C 177.714 177.714 177.916 -0.202 RESID 130 (V): CA 65.409 65.409 66.564 -1.155 RESID 130 (V): CB 29.472 29.472 30.636 -1.164 RESID 130 (V): H 7.831 7.831 8.207 -0.376 RESID 131 (N): N 117.212 117.212 117.093 0.119 RESID 131 (N): C 178.775 178.775 177.220 1.555 RESID 131 (N): CA 54.644 54.644 56.429 -1.786 RESID 131 (N): CB 36.265 36.265 38.617 -2.352 RESID 131 (N): H 8.374 8.374 8.401 -0.027 RESID 132 (E): N 118.393 118.393 119.769 -1.376 RESID 132 (E): C 179.097 179.097 178.568 0.529 RESID 132 (E): CA 57.978 57.978 58.999 -1.021 RESID 132 (E): CB 27.372 27.372 29.211 -1.839 RESID 132 (E): H 7.226 7.226 7.518 -0.292 RESID 133 (L): N 120.835 120.835 119.673 1.162 RESID 133 (L): C 178.016 178.016 177.991 0.025 RESID 133 (L): CA 56.802 56.802 57.556 -0.754 RESID 133 (L): CB 39.781 39.781 41.557 -1.776 RESID 133 (L): H 7.467 7.467 7.537 -0.070 RESID 134 (F): N 112.847 112.847 117.999 -5.152 RESID 134 (F): C 176.258 176.258 177.439 -1.181 RESID 134 (F): CA 56.539 56.539 60.844 -4.305 RESID 134 (F): CB 37.863 37.863 38.591 -0.728 RESID 134 (F): H 6.926 6.926 7.600 -0.674 RESID 135 (R): N 123.664 123.664 118.122 5.542 RESID 135 (R): C 176.957 176.957 177.288 -0.331 RESID 135 (R): CA 58.937 58.937 58.499 0.438 RESID 135 (R): CB 28.011 28.011 30.360 -2.349 RESID 135 (R): H 7.144 7.144 7.853 -0.709 RESID 136 (D): N 116.448 116.448 116.073 0.375 RESID 136 (D): C 175.339 175.339 176.947 -1.608 RESID 136 (D): CA 53.343 53.343 54.485 -1.142 RESID 136 (D): CB 39.598 39.598 44.436 -4.838 RESID 136 (D): H 8.607 8.607 7.579 1.028 RESID 137 (G): N 108.506 108.506 108.561 -0.055 RESID 137 (G): C 172.324 172.324 173.654 -1.330 RESID 137 (G): CA 42.795 42.795 44.434 -1.639 RESID 137 (G): H 7.468 7.468 8.252 -0.784 RESID 138 (V): N 120.519 120.519 123.044 -2.525 RESID 138 (V): C 174.160 174.160 174.830 -0.670 RESID 138 (V): CA 61.893 61.893 61.717 0.176 RESID 138 (V): CB 30.808 30.808 29.387 1.421 RESID 138 (V): H 8.181 8.181 8.331 -0.150 RESID 139 (N): N 115.573 115.573 122.262 -6.689 RESID 139 (N): C 174.959 174.959 175.510 -0.551 RESID 139 (N): CA 51.025 51.025 51.285 -0.260 RESID 139 (N): CB 38.639 38.639 40.224 -1.585 RESID 139 (N): H 6.261 6.261 7.761 -1.500 RESID 140 (W): N 118.231 118.231 126.651 -8.420 RESID 140 (W): C 177.976 177.976 177.644 0.332 RESID 140 (W): CA 60.135 60.135 59.182 0.953 RESID 140 (W): CB 29.609 29.609 30.196 -0.587 RESID 140 (W): H 8.413 8.413 9.152 -0.739 RESID 141 (G): N 106.238 106.238 105.845 0.393 RESID 141 (G): C 177.297 177.297 175.428 1.869 RESID 141 (G): CA 46.471 46.471 45.992 0.479 RESID 141 (G): H 8.494 8.494 9.193 -0.699 RESID 142 (R): N 121.156 121.156 122.041 -0.885 RESID 142 (R): C 177.457 177.457 177.945 -0.488 RESID 142 (R): CA 57.498 57.498 57.405 0.093 RESID 142 (R): CB 29.609 29.609 30.215 -0.606 RESID 142 (R): H 8.104 8.104 7.546 0.558 RESID 143 (I): N 120.888 120.888 120.139 0.749 RESID 143 (I): C 177.756 177.756 177.060 0.696 RESID 143 (I): CA 65.889 65.889 64.243 1.646 RESID 143 (I): CB 35.603 35.603 37.856 -2.253 RESID 143 (I): H 7.696 7.696 8.066 -0.370 RESID 144 (V): N 120.958 120.958 119.955 1.003 RESID 144 (V): C 177.557 177.557 177.924 -0.367 RESID 144 (V): CA 67.088 67.088 66.816 0.272 RESID 144 (V): CB 30.089 30.089 30.392 -0.303 RESID 144 (V): H 8.229 8.229 7.870 0.359 RESID 145 (A): N 121.229 121.229 123.041 -1.812 RESID 145 (A): C 177.999 177.999 179.229 -1.230 RESID 145 (A): CA 54.062 54.062 54.886 -0.824 RESID 145 (A): CB 16.983 16.983 18.139 -1.156 RESID 145 (A): H 7.579 7.579 7.477 0.102 RESID 146 (F): N 119.338 119.338 120.184 -0.846 RESID 146 (F): C 179.432 179.432 177.138 2.294 RESID 146 (F): CA 61.169 61.169 61.796 -0.627 RESID 146 (F): CB 37.863 37.863 38.989 -1.126 RESID 146 (F): H 7.985 7.985 8.181 -0.196 RESID 147 (F): N 119.900 119.900 117.310 2.590 RESID 147 (F): C 177.399 177.399 177.827 -0.428 RESID 147 (F): CA 59.119 59.119 61.425 -2.307 RESID 147 (F): CB 39.438 39.438 38.079 1.359 RESID 147 (F): H 7.824 7.824 8.311 -0.487 RESID 148 (S): N 114.725 114.725 116.671 -1.946 RESID 148 (S): C 177.357 177.357 176.169 1.188 RESID 148 (S): CA 63.115 63.115 62.099 1.016 RESID 148 (S): CB 61.893 61.893 62.083 -0.190 RESID 148 (S): H 8.423 8.423 7.935 0.488 RESID 149 (F): N 124.361 124.361 121.290 3.071 RESID 149 (F): C 176.338 176.338 178.105 -1.767 RESID 149 (F): CA 59.336 59.336 61.632 -2.296 RESID 149 (F): CB 37.281 37.281 38.543 -1.262 RESID 149 (F): H 9.097 9.097 8.292 0.805 RESID 150 (G): N 105.935 105.935 105.927 0.008 RESID 150 (G): C 176.398 176.398 176.176 0.222 RESID 150 (G): CA 47.030 47.030 46.682 0.347 RESID 150 (G): H 7.937 7.937 7.884 0.053 RESID 151 (G): N 107.449 107.449 110.248 -2.799 RESID 151 (G): C 174.300 174.300 175.894 -1.594 RESID 151 (G): CA 46.950 46.950 46.767 0.183 RESID 151 (G): H 8.803 8.803 8.419 0.384 RESID 152 (A): N 124.384 124.384 124.847 -0.463 RESID 152 (A): C 177.636 177.636 179.302 -1.666 RESID 152 (A): CA 54.142 54.142 54.650 -0.508 RESID 152 (A): CB 17.063 17.063 18.366 -1.303 RESID 152 (A): H 8.232 8.232 7.966 0.266 RESID 153 (L): N 118.871 118.871 120.160 -1.289 RESID 153 (L): C 179.937 179.937 178.684 1.253 RESID 153 (L): CA 56.588 56.588 57.716 -1.128 RESID 153 (L): CB 40.660 40.660 41.727 -1.067 RESID 153 (L): H 8.159 8.159 7.773 0.386 RESID 154 (C): N 118.554 118.554 118.749 -0.195 RESID 154 (C): C 177.332 177.332 176.963 0.369 RESID 154 (C): CA 60.296 60.296 62.695 -2.399 RESID 154 (C): CB 25.237 25.237 26.047 -0.810 RESID 154 (C): H 8.049 8.049 8.520 -0.471 RESID 155 (V): N 118.474 118.474 122.112 -3.638 RESID 155 (V): C 175.723 175.723 178.442 -2.719 RESID 155 (V): CA 66.129 66.129 67.017 -0.888 RESID 155 (V): CB 30.728 30.728 30.809 -0.081 RESID 155 (V): H 8.016 8.016 7.471 0.545 RESID 156 (E): N 119.114 119.114 118.458 0.656 RESID 156 (E): C 178.036 178.036 179.007 -0.971 RESID 156 (E): CA 61.278 61.278 58.168 3.110 RESID 156 (E): CB 27.452 27.452 28.920 -1.468 RESID 156 (E): H 8.025 8.025 7.929 0.096 RESID 157 (S): N 113.391 113.391 116.391 -3.000 RESID 157 (S): C 175.299 175.299 176.190 -0.891 RESID 157 (S): CA 62.373 62.373 62.262 0.111 RESID 157 (S): CB 60.854 60.854 63.216 -2.362 RESID 157 (S): H 7.629 7.629 7.864 -0.235 RESID 158 (V): N 120.493 120.493 121.072 -0.579 RESID 158 (V): C 173.977 173.977 177.423 -3.446 RESID 158 (V): CA 65.729 65.729 64.406 1.323 RESID 158 (V): CB 29.609 29.609 30.962 -1.353 RESID 158 (V): H 7.374 7.374 7.486 -0.112 RESID 159 (D): N 123.215 123.215 121.703 1.512 RESID 159 (D): C 177.696 177.696 177.553 0.143 RESID 159 (D): CA 56.619 56.619 56.577 0.042 RESID 159 (D): CB 39.918 39.918 40.944 -1.026 RESID 159 (D): H 8.309 8.309 8.310 -0.001 RESID 160 (K): N 115.648 115.648 117.990 -2.342 RESID 160 (K): C 174.839 174.839 175.533 -0.694 RESID 160 (K): CA 55.101 55.101 55.673 -0.572 RESID 160 (K): CB 30.488 30.488 33.020 -2.532 RESID 160 (K): H 7.541 7.541 7.447 0.094 RESID 161 (E): N 113.911 113.911 118.405 -4.494 RESID 161 (E): C 175.781 175.781 176.519 -0.738 RESID 161 (E): CA 56.779 56.779 58.201 -1.422 RESID 161 (E): CB 25.054 25.054 28.056 -3.002 RESID 161 (E): H 7.842 7.842 8.026 -0.184 RESID 162 (M): N 118.882 118.882 116.813 2.069 RESID 162 (M): C 176.597 176.597 177.307 -0.710 RESID 162 (M): CA 52.646 52.646 57.239 -4.593 RESID 162 (M): CB 30.488 30.488 34.109 -3.621 RESID 162 (M): H 8.420 8.420 8.461 -0.041 RESID 163 (Q): N 119.366 119.366 117.756 1.610 RESID 163 (Q): C 177.397 177.397 176.868 0.529 RESID 163 (Q): CA 59.176 59.176 58.674 0.502 RESID 163 (Q): CB 26.093 26.093 27.242 -1.149 RESID 163 (Q): H 8.615 8.615 8.114 0.501 RESID 164 (V): N 116.957 116.957 120.765 -3.808 RESID 164 (V): C 175.459 175.459 177.593 -2.134 RESID 164 (V): CA 62.852 62.852 65.864 -3.012 RESID 164 (V): CB 30.089 30.089 31.341 -1.252 RESID 164 (V): H 7.938 7.938 8.113 -0.175 RESID 165 (L): N 117.124 117.124 118.898 -1.774 RESID 165 (L): C 177.714 177.714 178.402 -0.688 RESID 165 (L): CA 55.683 55.683 58.004 -2.321 RESID 165 (L): CB 39.678 39.678 41.972 -2.294 RESID 165 (L): H 7.741 7.741 7.739 0.002 RESID 166 (V): N 119.434 119.434 118.096 1.338 RESID 166 (V): C 176.817 176.817 177.915 -1.098 RESID 166 (V): CA 66.848 66.848 65.297 1.551 RESID 166 (V): CB 29.370 29.370 31.283 -1.913 RESID 166 (V): H 7.342 7.342 7.773 -0.431 RESID 167 (S): N 110.775 110.775 116.541 -5.766 RESID 167 (S): C 176.737 176.737 175.780 0.957 RESID 167 (S): CA 60.215 60.215 61.298 -1.083 RESID 167 (S): CB 61.654 61.654 62.774 -1.120 RESID 167 (S): H 8.099 8.099 8.615 -0.516 RESID 168 (R): N 122.916 122.916 120.225 2.691 RESID 168 (R): C 175.439 175.439 177.429 -1.990 RESID 168 (R): CA 60.615 60.615 56.511 4.104 RESID 168 (R): CB 28.011 28.011 30.253 -2.242 RESID 168 (R): H 6.596 6.596 7.513 -0.917 RESID 169 (I): N 118.335 118.335 121.086 -2.751 RESID 169 (I): C 177.779 177.779 177.740 0.039 RESID 169 (I): CA 64.131 64.131 65.641 -1.510 RESID 169 (I): CB 36.961 36.961 37.771 -0.810 RESID 169 (I): H 7.928 7.928 7.629 0.299 RESID 170 (A): N 119.271 119.271 121.433 -2.162 RESID 170 (A): C 179.195 179.195 179.165 0.030 RESID 170 (A): CA 53.902 53.902 55.486 -1.584 RESID 170 (A): CB 16.824 16.824 17.905 -1.081 RESID 170 (A): H 7.672 7.672 8.066 -0.394 RESID 171 (A): N 120.393 120.393 122.101 -1.708 RESID 171 (A): C 180.833 180.833 179.466 1.367 RESID 171 (A): CA 54.142 54.142 54.394 -0.252 RESID 171 (A): CB 16.504 16.504 17.755 -1.251 RESID 171 (A): H 7.258 7.258 7.124 0.134 RESID 172 (W): N 121.501 121.501 118.161 3.340 RESID 172 (W): C 179.350 179.350 178.585 0.765 RESID 172 (W): CA 57.019 57.019 58.830 -1.811 RESID 172 (W): CB 27.292 27.292 28.713 -1.421 RESID 172 (W): H 8.936 8.936 7.658 1.278 RESID 173 (M): N 117.211 117.211 119.747 -2.536 RESID 173 (M): C 176.158 176.158 178.186 -2.028 RESID 173 (M): CA 60.238 60.238 59.227 1.012 RESID 173 (M): CB 28.833 28.833 32.942 -4.109 RESID 173 (M): H 8.885 8.885 8.675 0.210 RESID 174 (A): N 120.901 120.901 120.411 0.490 RESID 174 (A): C 178.875 178.875 179.501 -0.626 RESID 174 (A): CA 54.861 54.861 55.521 -0.660 RESID 174 (A): CB 16.687 16.687 18.178 -1.491 RESID 174 (A): H 8.206 8.206 8.263 -0.057 RESID 175 (T): N 116.591 116.591 114.137 2.454 RESID 175 (T): C 174.782 174.782 176.575 -1.793 RESID 175 (T): CA 66.209 66.209 65.350 0.859 RESID 175 (T): CB 68.046 68.046 68.641 -0.595 RESID 175 (T): H 8.530 8.530 7.648 0.882 RESID 176 (Y): N 123.375 123.375 124.279 -0.904 RESID 176 (Y): C 179.255 179.255 177.219 2.036 RESID 176 (Y): CA 62.373 62.373 61.309 1.064 RESID 176 (Y): CB 37.863 37.863 38.721 -0.858 RESID 176 (Y): H 8.822 8.822 8.383 0.439 RESID 177 (L): N 119.511 119.511 120.553 -1.042 RESID 177 (L): C 177.979 177.979 178.409 -0.430 RESID 177 (L): CA 58.457 58.457 58.707 -0.250 RESID 177 (L): CB 41.276 41.276 41.919 -0.643 RESID 177 (L): H 8.759 8.759 8.850 -0.091 RESID 178 (N): N 117.233 117.233 116.744 0.489 RESID 178 (N): C 176.021 176.021 176.877 -0.856 RESID 178 (N): CA 55.843 55.843 56.225 -0.382 RESID 178 (N): CB 38.103 38.103 38.391 -0.288 RESID 178 (N): H 8.333 8.333 7.814 0.519 RESID 179 (D): N 115.264 115.264 119.091 -3.827 RESID 179 (D): C 177.557 177.557 177.311 0.246 RESID 179 (D): CA 55.900 55.900 56.882 -0.982 RESID 179 (D): CB 39.279 39.279 41.321 -2.042 RESID 179 (D): H 8.451 8.451 8.100 0.351 RESID 180 (H): N 111.728 111.728 116.319 -4.591 RESID 180 (H): C 175.479 175.479 177.102 -1.623 RESID 180 (H): CA 55.421 55.421 57.510 -2.089 RESID 180 (H): CB 29.609 29.609 32.376 -2.767 RESID 180 (H): H 8.073 8.073 7.701 0.372 RESID 181 (L): N 116.833 116.833 121.188 -4.355 RESID 181 (L): C 176.160 176.160 178.739 -2.579 RESID 181 (L): CA 55.021 55.021 58.591 -3.570 RESID 181 (L): CB 41.756 41.756 41.897 -0.141 RESID 181 (L): H 7.183 7.183 7.550 -0.367 RESID 182 (E): N 121.364 121.364 118.507 2.857 RESID 182 (E): CA 61.014 61.014 61.696 -0.682 RESID 182 (E): CB 25.956 25.956 27.671 -1.715 RESID 182 (E): H 8.596 8.596 8.785 -0.189 RESID 184 (W): N 117.804 117.804 119.396 -1.592 RESID 184 (W): C 179.217 179.217 177.937 1.280 RESID 184 (W): CA 65.672 65.672 59.528 6.144 RESID 184 (W): CB 29.073 29.073 30.045 -0.972 RESID 184 (W): H 7.070 7.070 7.578 -0.508 RESID 185 (I): N 121.825 121.825 119.617 2.208 RESID 185 (I): C 178.655 178.655 178.460 0.195 RESID 185 (I): CA 65.272 65.272 65.263 0.009 RESID 185 (I): CB 35.945 35.945 37.859 -1.914 RESID 185 (I): H 8.396 8.396 8.615 -0.219 RESID 186 (Q): N 116.489 116.489 116.071 0.418 RESID 186 (Q): C 179.035 179.035 176.679 2.356 RESID 186 (Q): CA 57.818 57.818 57.082 0.736 RESID 186 (Q): CB 26.813 26.813 27.977 -1.164 RESID 186 (Q): H 8.374 8.374 7.749 0.625 RESID 187 (E): N 118.764 118.764 120.094 -1.330 RESID 187 (E): C 176.458 176.458 177.396 -0.938 RESID 187 (E): CA 57.019 57.019 57.219 -0.200 RESID 187 (E): CB 28.411 28.411 30.117 -1.706 RESID 187 (E): H 7.515 7.515 7.603 -0.088 RESID 188 (N): N 116.561 116.561 115.637 0.924 RESID 188 (N): C 173.620 173.620 174.660 -1.040 RESID 188 (N): CA 52.863 52.863 53.053 -0.190 RESID 188 (N): CB 36.721 36.721 40.285 -3.564 RESID 188 (N): H 7.092 7.092 7.871 -0.779 RESID 189 (G): N 104.897 104.897 105.491 -0.594 RESID 189 (G): C 175.658 175.658 173.300 2.358 RESID 189 (G): CA 44.792 44.792 44.516 0.276 RESID 189 (G): H 7.339 7.339 7.377 -0.038 RESID 190 (G): N 108.292 108.292 109.571 -1.279 RESID 190 (G): C 173.021 173.021 174.911 -1.890 RESID 190 (G): CA 43.354 43.354 45.033 -1.679 RESID 190 (G): H 8.462 8.462 9.215 -0.753 RESID 191 (W): N 118.031 118.031 121.510 -3.479 RESID 191 (W): C 178.136 178.136 177.387 0.749 RESID 191 (W): CA 59.416 59.416 60.212 -0.796 RESID 191 (W): CB 28.650 28.650 28.968 -0.319 RESID 191 (W): H 8.673 8.673 8.458 0.215 RESID 192 (D): N 117.298 117.298 118.685 -1.387 RESID 192 (D): C 179.058 179.058 177.840 1.218 RESID 192 (D): CA 56.859 56.859 56.469 0.390 RESID 192 (D): CB 39.279 39.279 39.680 -0.401 RESID 192 (D): H 8.846 8.846 8.021 0.825 RESID 193 (T): N 116.061 116.061 115.656 0.405 RESID 193 (T): C 174.979 174.979 176.157 -1.178 RESID 193 (T): CA 65.649 65.649 64.836 0.813 RESID 193 (T): CB 67.327 67.327 68.339 -1.012 RESID 193 (T): H 7.431 7.431 7.415 0.016 RESID 194 (F): N 121.789 121.789 122.653 -0.864 RESID 194 (F): C 176.418 176.418 176.898 -0.480 RESID 194 (F): CA 61.014 61.014 61.453 -0.439 RESID 194 (F): CB 36.881 36.881 39.196 -2.315 RESID 194 (F): H 6.527 6.527 8.342 -1.815 RESID 195 (V): N 116.988 116.988 117.066 -0.078 RESID 195 (V): C 178.078 178.078 178.104 -0.026 RESID 195 (V): CA 65.752 65.752 66.032 -0.281 RESID 195 (V): CB 30.488 30.488 30.919 -0.431 RESID 195 (V): H 7.747 7.747 8.025 -0.278 RESID 196 (E): N 120.171 120.171 119.428 0.743 RESID 196 (E): C 177.976 177.976 178.012 -0.036 RESID 196 (E): CA 58.320 58.320 59.040 -0.720 RESID 196 (E): CB 28.673 28.673 29.153 -0.480 RESID 196 (E): H 7.497 7.497 7.766 -0.269 RESID 197 (L): N 117.210 117.210 113.433 3.777 RESID 197 (L): C 178.376 178.376 176.081 2.295 RESID 197 (L): CA 55.900 55.900 54.998 0.902 RESID 197 (L): CB 42.395 42.395 41.348 1.047 RESID 197 (L): H 7.626 7.626 7.517 0.109 RESID 198 (Y): N 115.681 115.681 120.499 -4.818 RESID 198 (Y): C 176.577 176.577 176.371 0.206 RESID 198 (Y): CA 58.377 58.377 59.166 -0.789 RESID 198 (Y): CB 37.521 37.521 40.423 -2.902 RESID 198 (Y): H 8.081 8.081 7.530 0.551 RESID 199 (G): N 108.201 108.201 107.373 0.828 RESID 199 (G): C 173.640 173.640 175.028 -1.388 RESID 199 (G): CA 44.553 44.553 45.556 -1.003 RESID 199 (G): H 8.032 8.032 8.257 -0.225 RESID 200 (N): N 118.385 118.385 118.619 -0.234 RESID 200 (N): C 175.081 175.081 174.174 0.907 RESID 200 (N): CA 52.784 52.784 52.392 0.392 RESID 200 (N): CB 37.441 37.441 38.827 -1.386 RESID 200 (N): H 8.300 8.300 8.062 0.238 N HA C CA CB H RESID 6 (Q): 3.679 ----- 0.329 -0.195 0.815 -0.173 RESID 7 (S): 1.390 ----- -0.354 -4.670 -0.755 -0.582 RESID 8 (N): -1.215 ----- -0.021 -2.937 -1.622 0.410 RESID 9 (R): -2.160 ----- -1.608 -0.987 1.153 -0.585 RESID 10 (E): -3.208 ----- 0.330 -3.780 -0.139 -0.394 RESID 11 (L): -0.538 ----- -0.917 -0.697 -1.402 -0.181 RESID 12 (V): -1.908 ----- -2.074 0.028 -0.288 -0.250 RESID 13 (V): 0.406 ----- 1.143 0.104 -2.165 0.311 RESID 14 (D): -2.025 ----- -0.742 0.467 1.149 -0.114 RESID 15 (F): -0.503 ----- 0.554 1.299 -0.530 -0.007 RESID 16 (L): -3.742 ----- -2.776 -0.665 -1.450 0.746 RESID 17 (S): -1.680 ----- 0.569 -0.134 -1.998 0.050 RESID 18 (Y): 1.991 ----- 1.144 -1.514 -2.113 0.216 RESID 19 (K): 1.326 ----- 1.435 -1.415 -3.732 0.888 RESID 20 (L): -1.285 ----- 2.411 1.367 -2.276 0.449 RESID 21 (S): 5.820 ----- 4.196 2.347 -0.375 0.968 RESID 22 (Q): 2.552 ----- 1.447 0.375 -2.643 0.081 RESID 23 (K): -0.528 ----- 0.599 -3.006 -3.067 -1.125 RESID 24 (G): -5.888 ----- 1.002 -0.748 ----- -0.771 RESID 25 (Y): 5.472 ----- 0.601 3.220 0.363 0.943 RESID 26 (S): -5.601 ----- -2.218 -1.180 -0.423 0.273 RESID 27 (W): 4.332 ----- -3.360 -0.101 0.041 0.853 RESID 28 (S): -0.968 ----- -2.682 5.692 -0.361 0.244 RESID 29 (Q): 0.612 ----- 1.002 -2.404 -0.689 -0.186 RESID 30 (F): -4.719 ----- 0.254 -2.639 -2.082 -0.787 RESID 87 (A): 2.353 ----- -0.808 -2.172 -2.054 -0.451 RESID 88 (A): 0.629 ----- -0.626 3.600 0.081 0.090 RESID 89 (V): 0.522 ----- 0.165 -4.350 -0.389 -0.239 RESID 90 (K): 2.830 ----- -2.822 -3.670 -2.973 0.310 RESID 91 (Q): -2.854 ----- -1.163 -0.294 -0.974 0.465 RESID 92 (A): -4.206 ----- -0.267 -1.124 -1.464 -0.825 RESID 93 (L): 1.850 ----- -0.209 0.512 0.026 0.296 RESID 94 (R): -2.214 ----- -0.119 0.064 -1.629 0.173 RESID 95 (E): -3.428 ----- 0.743 -1.555 -1.317 -0.833 RESID 96 (A): 2.011 ----- 1.243 -0.702 -0.734 0.973 RESID 97 (G): 1.453 ----- 1.951 -1.286 ----- 0.788 RESID 98 (D): 0.054 ----- -0.100 -0.342 -2.503 -0.303 RESID 99 (E): 1.096 ----- 1.036 -5.040 -1.150 0.228 RESID 100 (F): 1.339 ----- 0.627 -0.807 0.280 0.801 RESID 101 (E): -4.394 ----- -1.431 -2.610 -1.150 -0.616 RESID 102 (L): 0.899 ----- ----- -1.189 -0.854 -0.315 RESID 103 (R): -2.421 ----- -0.141 0.716 -0.352 -0.575 RESID 104 (Y): -0.519 ----- -2.336 0.035 -2.172 -0.070 RESID 105 (R): 0.912 ----- 1.381 1.224 -1.210 -1.308 RESID 106 (R): -0.770 ----- 1.093 1.179 -2.848 0.593 RESID 107 (A): -0.247 ----- -0.818 0.508 -0.123 -0.107 RESID 108 (F): 2.122 ----- 0.552 0.412 1.740 0.538 RESID 109 (S): -2.121 ----- 0.852 -1.537 -2.860 -0.544 RESID 110 (D): -2.273 ----- -0.532 -1.220 -2.666 -0.121 RESID 111 (L): 1.182 ----- 0.412 -1.376 -0.627 -0.482 RESID 112 (T): -4.382 ----- -0.103 -1.960 -0.975 0.658 RESID 113 (S): -1.902 ----- -0.918 -1.157 -0.813 -0.014 RESID 114 (Q): -3.368 ----- -1.772 -1.826 -0.608 -0.363 RESID 115 (L): 0.329 ----- -1.240 -1.095 -0.199 -0.882 RESID 116 (H): 2.888 ----- -0.157 -0.721 -0.959 0.254 RESID 117 (I): 8.509 ----- 1.044 -1.266 1.520 0.572 RESID 118 (T): -2.844 ----- ----- -1.932 -5.255 0.115 RESID 120 (G): 1.560 ----- 6.795 -1.175 ----- 0.347 RESID 121 (T): -2.748 ----- 4.255 0.080 -2.675 -0.483 RESID 122 (A): -2.584 ----- 0.568 -1.006 -2.706 -0.389 RESID 123 (Y): 5.788 ----- -1.177 1.342 -1.924 1.153 RESID 124 (Q): -6.455 ----- -0.292 -0.612 -2.023 1.019 RESID 125 (S): -1.220 ----- 3.428 -0.001 -1.418 -0.337 RESID 126 (F): -10.354 ----- -1.962 0.163 -1.356 -1.400 RESID 127 (E): 0.819 ----- -2.186 -1.581 -0.109 0.565 RESID 128 (Q): -4.706 ----- -0.367 -0.429 -1.434 -0.441 RESID 129 (V): -1.482 ----- -0.432 -1.205 -1.211 -0.697 RESID 130 (V): -0.062 ----- -0.202 -1.155 -1.164 -0.376 RESID 131 (N): 0.119 ----- 1.555 -1.786 -2.352 -0.027 RESID 132 (E): -1.376 ----- 0.529 -1.021 -1.839 -0.292 RESID 133 (L): 1.162 ----- 0.025 -0.754 -1.776 -0.070 RESID 134 (F): -5.152 ----- -1.181 -4.305 -0.728 -0.674 RESID 135 (R): 5.542 ----- -0.331 0.438 -2.349 -0.709 RESID 136 (D): 0.375 ----- -1.608 -1.142 -4.838 1.028 RESID 137 (G): -0.055 ----- -1.330 -1.639 ----- -0.784 RESID 138 (V): -2.525 ----- -0.670 0.176 1.421 -0.150 RESID 139 (N): -6.689 ----- -0.551 -0.260 -1.585 -1.500 RESID 140 (W): -8.420 ----- 0.332 0.953 -0.587 -0.739 RESID 141 (G): 0.393 ----- 1.869 0.479 ----- -0.699 RESID 142 (R): -0.885 ----- -0.488 0.093 -0.606 0.558 RESID 143 (I): 0.749 ----- 0.696 1.646 -2.253 -0.370 RESID 144 (V): 1.003 ----- -0.367 0.272 -0.303 0.359 RESID 145 (A): -1.812 ----- -1.230 -0.824 -1.156 0.102 RESID 146 (F): -0.846 ----- 2.294 -0.627 -1.126 -0.196 RESID 147 (F): 2.590 ----- -0.428 -2.307 1.359 -0.487 RESID 148 (S): -1.946 ----- 1.188 1.016 -0.190 0.488 RESID 149 (F): 3.071 ----- -1.767 -2.296 -1.262 0.805 RESID 150 (G): 0.008 ----- 0.222 0.347 ----- 0.053 RESID 151 (G): -2.799 ----- -1.594 0.183 ----- 0.384 RESID 152 (A): -0.463 ----- -1.666 -0.508 -1.303 0.266 RESID 153 (L): -1.289 ----- 1.253 -1.128 -1.067 0.386 RESID 154 (C): -0.195 ----- 0.369 -2.399 -0.810 -0.471 RESID 155 (V): -3.638 ----- -2.719 -0.888 -0.081 0.545 RESID 156 (E): 0.656 ----- -0.971 3.110 -1.468 0.096 RESID 157 (S): -3.000 ----- -0.891 0.111 -2.362 -0.235 RESID 158 (V): -0.579 ----- -3.446 1.323 -1.353 -0.112 RESID 159 (D): 1.512 ----- 0.143 0.042 -1.026 -0.001 RESID 160 (K): -2.342 ----- -0.694 -0.572 -2.532 0.094 RESID 161 (E): -4.494 ----- -0.738 -1.422 -3.002 -0.184 RESID 162 (M): 2.069 ----- -0.710 -4.593 -3.621 -0.041 RESID 163 (Q): 1.610 ----- 0.529 0.502 -1.149 0.501 RESID 164 (V): -3.808 ----- -2.134 -3.012 -1.252 -0.175 RESID 165 (L): -1.774 ----- -0.688 -2.321 -2.294 0.002 RESID 166 (V): 1.338 ----- -1.098 1.551 -1.913 -0.431 RESID 167 (S): -5.766 ----- 0.957 -1.083 -1.120 -0.516 RESID 168 (R): 2.691 ----- -1.990 4.104 -2.242 -0.917 RESID 169 (I): -2.751 ----- 0.039 -1.510 -0.810 0.299 RESID 170 (A): -2.162 ----- 0.030 -1.584 -1.081 -0.394 RESID 171 (A): -1.708 ----- 1.367 -0.252 -1.251 0.134 RESID 172 (W): 3.340 ----- 0.765 -1.811 -1.421 1.278 RESID 173 (M): -2.536 ----- -2.028 1.012 -4.109 0.210 RESID 174 (A): 0.490 ----- -0.626 -0.660 -1.491 -0.057 RESID 175 (T): 2.454 ----- -1.793 0.859 -0.595 0.882 RESID 176 (Y): -0.904 ----- 2.036 1.064 -0.858 0.439 RESID 177 (L): -1.042 ----- -0.430 -0.250 -0.643 -0.091 RESID 178 (N): 0.489 ----- -0.856 -0.382 -0.288 0.519 RESID 179 (D): -3.827 ----- 0.246 -0.982 -2.042 0.351 RESID 180 (H): -4.591 ----- -1.623 -2.089 -2.767 0.372 RESID 181 (L): -4.355 ----- -2.579 -3.570 -0.141 -0.367 RESID 182 (E): 2.857 ----- ----- -0.682 -1.715 -0.189 RESID 184 (W): -1.592 ----- 1.280 6.144 -0.972 -0.508 RESID 185 (I): 2.208 ----- 0.195 0.009 -1.914 -0.219 RESID 186 (Q): 0.418 ----- 2.356 0.736 -1.164 0.625 RESID 187 (E): -1.330 ----- -0.938 -0.200 -1.706 -0.088 RESID 188 (N): 0.924 ----- -1.040 -0.190 -3.564 -0.779 RESID 189 (G): -0.594 ----- 2.358 0.276 ----- -0.038 RESID 190 (G): -1.279 ----- -1.890 -1.679 ----- -0.753 RESID 191 (W): -3.479 ----- 0.749 -0.796 -0.319 0.215 RESID 192 (D): -1.387 ----- 1.218 0.390 -0.401 0.825 RESID 193 (T): 0.405 ----- -1.178 0.813 -1.012 0.016 RESID 194 (F): -0.864 ----- -0.480 -0.439 -2.315 -1.815 RESID 195 (V): -0.078 ----- -0.026 -0.281 -0.431 -0.278 RESID 196 (E): 0.743 ----- -0.036 -0.720 -0.480 -0.269 RESID 197 (L): 3.777 ----- 2.295 0.902 1.047 0.109 RESID 198 (Y): -4.818 ----- 0.206 -0.789 -2.902 0.551 RESID 199 (G): 0.828 ----- -1.388 -1.003 ----- -0.225 RESID 200 (N): -0.234 ----- 0.907 0.392 -1.386 0.238 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 138 Average Difference: 0.702 +/- 2.914 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: 1.536 ppm Count: 135 Average Difference: 0.104 +/- 1.538 ppm DATA CS_STAT_INFO CA RMS: 1.811 ppm Count: 138 Average Difference: 0.548 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 1.754 ppm Count: 128 Average Difference: 1.269 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 138 Average Difference: 0.033 +/- 0.570 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.474 -5.303 RESID 5 (S): C 174.320 174.320 174.713 -0.393 RESID 5 (S): CA 57.898 57.898 58.570 -0.672 RESID 5 (S): CB 62.533 62.533 63.495 -0.962 RESID 5 (S): H 8.224 8.224 8.667 -0.443 RESID 6 (Q): N 122.369 122.369 118.949 3.420 RESID 6 (Q): C 176.418 176.418 176.024 0.394 RESID 6 (Q): CA 55.900 55.900 55.989 -0.088 RESID 6 (Q): CB 28.810 28.810 28.012 0.798 RESID 6 (Q): H 8.337 8.337 8.494 -0.157 RESID 7 (S): N 116.584 116.584 114.640 1.944 RESID 7 (S): C 175.859 175.859 176.147 -0.288 RESID 7 (S): CA 56.260 56.260 60.831 -4.571 RESID 7 (S): CB 61.916 61.916 62.764 -0.848 RESID 7 (S): H 8.221 8.221 8.818 -0.597 RESID 8 (N): N 119.373 119.373 120.726 -1.353 RESID 8 (N): C 177.259 177.259 177.132 0.127 RESID 8 (N): CA 53.207 53.207 55.845 -2.638 RESID 8 (N): CB 36.664 36.664 38.283 -1.619 RESID 8 (N): H 8.375 8.375 7.863 0.512 RESID 9 (R): N 119.039 119.039 121.513 -2.474 RESID 9 (R): C 176.977 176.977 178.525 -1.548 RESID 9 (R): CA 58.006 58.006 59.269 -1.263 RESID 9 (R): CB 31.310 31.310 30.203 1.107 RESID 9 (R): H 7.815 7.815 8.766 -0.951 RESID 10 (E): N 117.158 117.158 119.398 -2.240 RESID 10 (E): C 179.475 179.475 179.257 0.218 RESID 10 (E): CA 55.497 55.497 59.154 -3.656 RESID 10 (E): CB 28.993 28.993 29.117 -0.124 RESID 10 (E): H 7.949 7.949 8.423 -0.474 RESID 11 (L): N 119.880 119.880 120.270 -0.390 RESID 11 (L): C 178.096 178.096 178.885 -0.789 RESID 11 (L): CA 57.201 57.201 57.716 -0.515 RESID 11 (L): CB 39.918 39.918 41.264 -1.346 RESID 11 (L): H 7.807 7.807 7.505 0.302 RESID 12 (V): N 117.702 117.702 119.727 -2.025 RESID 12 (V): C 176.377 176.377 178.404 -2.027 RESID 12 (V): CA 67.088 67.088 67.036 0.052 RESID 12 (V): CB 30.968 30.968 31.149 -0.181 RESID 12 (V): H 7.690 7.690 8.026 -0.336 RESID 13 (V): N 116.258 116.258 115.468 0.790 RESID 13 (V): C 178.416 178.416 177.126 1.290 RESID 13 (V): CA 65.912 65.912 65.708 0.204 RESID 13 (V): CB 28.593 28.593 30.730 -2.137 RESID 13 (V): H 8.225 8.225 7.838 0.387 RESID 14 (D): N 120.362 120.362 122.345 -1.983 RESID 14 (D): C 177.040 177.040 177.794 -0.754 RESID 14 (D): CA 57.978 57.978 57.833 0.145 RESID 14 (D): CB 42.258 42.258 41.123 1.135 RESID 14 (D): H 7.967 7.967 7.809 0.158 RESID 15 (F): N 119.747 119.747 120.215 -0.468 RESID 15 (F): C 177.876 177.876 177.211 0.665 RESID 15 (F): CA 62.475 62.475 61.049 1.426 RESID 15 (F): CB 38.582 38.582 39.067 -0.485 RESID 15 (F): H 8.308 8.308 8.187 0.121 RESID 16 (L): N 116.203 116.203 119.912 -3.709 RESID 16 (L): C 175.618 175.618 178.393 -2.775 RESID 16 (L): CA 57.578 57.578 58.200 -0.622 RESID 16 (L): CB 40.340 40.340 41.754 -1.413 RESID 16 (L): H 8.718 8.718 7.906 0.812 RESID 17 (S): N 113.607 113.607 115.007 -1.400 RESID 17 (S): C 176.980 176.980 176.408 0.572 RESID 17 (S): CA 62.150 62.150 62.151 -0.001 RESID 17 (S): CB 60.854 60.854 62.877 -2.023 RESID 17 (S): H 8.338 8.338 8.132 0.206 RESID 18 (Y): N 124.591 124.591 122.773 1.818 RESID 18 (Y): C 177.996 177.996 176.866 1.130 RESID 18 (Y): CA 59.279 59.279 60.758 -1.479 RESID 18 (Y): CB 36.345 36.345 38.441 -2.096 RESID 18 (Y): H 8.228 8.228 7.931 0.297 RESID 19 (K): N 119.761 119.761 118.146 1.615 RESID 19 (K): C 179.841 179.841 178.466 1.375 RESID 19 (K): CA 56.083 56.083 57.369 -1.286 RESID 19 (K): CB 28.650 28.650 32.376 -3.726 RESID 19 (K): H 8.230 8.230 7.319 0.911 RESID 20 (L): N 118.077 118.077 119.701 -1.624 RESID 20 (L): C 179.654 179.654 177.436 2.218 RESID 20 (L): CA 57.978 57.978 56.905 1.073 RESID 20 (L): CB 39.438 39.438 41.903 -2.465 RESID 20 (L): H 8.534 8.534 8.009 0.525 RESID 21 (S): N 117.073 117.073 111.548 5.525 RESID 21 (S): C 178.204 178.204 174.155 4.049 RESID 21 (S): CA 60.375 60.375 58.412 1.963 RESID 21 (S): CB 61.836 61.836 62.331 -0.495 RESID 21 (S): H 8.239 8.239 7.412 0.827 RESID 22 (Q): N 122.767 122.767 121.158 1.609 RESID 22 (Q): C 176.997 176.997 175.219 1.778 RESID 22 (Q): CA 57.578 57.578 57.340 0.238 RESID 22 (Q): CB 27.132 27.132 29.665 -2.533 RESID 22 (Q): H 7.632 7.632 7.548 0.084 RESID 23 (K): N 116.016 116.016 115.893 0.123 RESID 23 (K): C 175.419 175.419 174.748 0.671 RESID 23 (K): CA 52.943 52.943 56.162 -3.219 RESID 23 (K): CB 31.048 31.048 33.937 -2.889 RESID 23 (K): H 7.167 7.167 8.243 -1.076 RESID 24 (G): N 105.329 105.329 108.958 -3.629 RESID 24 (G): C 173.680 173.680 172.653 1.027 RESID 24 (G): CA 44.313 44.313 45.135 -0.822 RESID 24 (G): H 7.504 7.504 8.101 -0.597 RESID 25 (Y): N 119.528 119.528 117.162 2.366 RESID 25 (Y): C 174.779 174.779 174.515 0.264 RESID 25 (Y): CA 57.761 57.761 56.041 1.720 RESID 25 (Y): CB 39.301 39.301 38.069 1.232 RESID 25 (Y): H 7.817 7.817 7.206 0.611 RESID 26 (S): N 115.815 115.815 121.897 -6.082 RESID 26 (S): C 173.860 173.860 175.573 -1.713 RESID 26 (S): CA 56.083 56.083 57.672 -1.589 RESID 26 (S): CB 63.275 63.275 63.722 -0.447 RESID 26 (S): H 8.475 8.475 7.973 0.502 RESID 27 (W): N 126.476 126.476 120.683 5.793 RESID 27 (W): C 174.141 174.141 177.342 -3.201 RESID 27 (W): CA 58.400 58.400 57.931 0.469 RESID 27 (W): CB 29.210 29.210 29.303 -0.093 RESID 27 (W): H 8.720 8.720 7.651 1.069 RESID 28 (S): N 114.011 114.011 114.785 -0.774 RESID 28 (S): C 172.859 172.859 175.310 -2.451 RESID 28 (S): CA 66.186 66.186 60.304 5.882 RESID 28 (S): CB 61.996 61.996 62.309 -0.313 RESID 28 (S): H 8.034 8.034 7.801 0.233 RESID 29 (Q): N 120.138 120.138 119.973 0.165 RESID 29 (Q): C 177.250 177.250 176.843 0.407 RESID 29 (Q): CA 55.170 55.170 57.776 -2.606 RESID 29 (Q): CB 28.339 28.339 29.119 -0.780 RESID 29 (Q): H 7.323 7.323 7.426 -0.103 RESID 30 (F): N 113.775 113.775 118.606 -4.831 RESID 30 (F): C 176.814 176.814 176.720 0.094 RESID 30 (F): CA 56.163 56.163 59.437 -3.273 RESID 30 (F): CB 37.840 37.840 39.598 -1.758 RESID 30 (F): H 6.778 6.778 7.575 -0.797 RESID 87 (A): N 124.732 124.732 124.732 0.000 RESID 87 (A): C 175.941 175.941 177.066 -1.125 RESID 87 (A): CA 49.850 49.850 52.191 -2.341 RESID 87 (A): CB 17.566 17.566 19.344 -1.778 RESID 87 (A): H 8.079 8.079 8.754 -0.675 RESID 88 (A): N 121.664 121.664 120.291 1.373 RESID 88 (A): C 177.523 177.523 178.020 -0.497 RESID 88 (A): CA 56.151 56.151 52.418 3.733 RESID 88 (A): CB 17.463 17.463 17.309 0.154 RESID 88 (A): H 7.951 7.951 7.569 0.382 RESID 89 (V): N 119.415 119.415 118.804 0.611 RESID 89 (V): C 176.857 176.857 176.617 0.240 RESID 89 (V): CA 61.836 61.836 66.010 -4.174 RESID 89 (V): CB 31.071 31.071 31.345 -0.274 RESID 89 (V): H 8.161 8.161 8.375 -0.214 RESID 90 (K): N 121.221 121.221 118.856 2.365 RESID 90 (K): C 175.559 175.559 178.513 -2.954 RESID 90 (K): CA 56.083 56.083 59.700 -3.617 RESID 90 (K): CB 28.913 28.913 31.946 -3.033 RESID 90 (K): H 8.529 8.529 8.167 0.362 RESID 91 (Q): N 115.879 115.879 118.342 -2.463 RESID 91 (Q): C 176.950 176.950 177.945 -0.995 RESID 91 (Q): CA 57.921 57.921 58.215 -0.294 RESID 91 (Q): CB 27.235 27.235 28.141 -0.906 RESID 91 (Q): H 7.973 7.973 7.585 0.388 RESID 92 (A): N 119.538 119.538 123.500 -3.962 RESID 92 (A): C 179.537 179.537 179.730 -0.193 RESID 92 (A): CA 54.245 54.245 55.292 -1.047 RESID 92 (A): CB 16.767 16.767 18.242 -1.475 RESID 92 (A): H 7.661 7.661 8.453 -0.792 RESID 93 (L): N 120.236 120.236 117.287 2.949 RESID 93 (L): C 179.075 179.075 179.210 -0.135 RESID 93 (L): CA 57.787 57.787 56.631 1.156 RESID 93 (L): CB 40.557 40.557 40.414 0.143 RESID 93 (L): H 8.544 8.544 8.078 0.466 RESID 94 (R): N 118.361 118.361 121.050 -2.689 RESID 94 (R): C 178.396 178.396 178.390 0.006 RESID 94 (R): CA 59.736 59.736 59.582 0.154 RESID 94 (R): CB 28.091 28.091 29.736 -1.645 RESID 94 (R): H 8.057 8.057 7.608 0.449 RESID 95 (E): N 115.851 115.851 119.465 -3.614 RESID 95 (E): C 179.794 179.794 179.081 0.713 RESID 95 (E): CA 58.217 58.217 59.819 -1.602 RESID 95 (E): CB 28.091 28.091 29.336 -1.245 RESID 95 (E): H 7.737 7.737 8.280 -0.543 RESID 96 (A): N 122.958 122.958 121.002 1.956 RESID 96 (A): C 181.313 181.313 180.092 1.221 RESID 96 (A): CA 54.302 54.302 55.195 -0.893 RESID 96 (A): CB 17.703 17.703 18.403 -0.700 RESID 96 (A): H 8.824 8.824 7.824 1.000 RESID 97 (G): N 108.363 108.363 107.689 0.674 RESID 97 (G): C 178.177 178.177 176.402 1.775 RESID 97 (G): CA 45.991 45.991 47.535 -1.544 RESID 97 (G): H 9.088 9.088 8.097 0.991 RESID 98 (D): N 122.197 122.197 122.237 -0.040 RESID 98 (D): C 178.715 178.715 178.610 0.105 RESID 98 (D): CA 57.019 57.019 57.397 -0.378 RESID 98 (D): CB 38.479 38.479 40.986 -2.507 RESID 98 (D): H 8.102 8.102 8.431 -0.329 RESID 99 (E): N 120.103 120.103 121.304 -1.201 RESID 99 (E): C 179.513 179.513 179.061 0.452 RESID 99 (E): CA 53.752 53.752 59.272 -5.520 RESID 99 (E): CB 28.491 28.491 29.547 -1.056 RESID 99 (E): H 8.115 8.115 8.259 -0.144 RESID 100 (F): N 120.218 120.218 118.202 2.016 RESID 100 (F): C 178.618 178.618 178.133 0.485 RESID 100 (F): CA 57.460 57.460 61.805 -4.345 RESID 100 (F): CB 40.336 40.336 39.309 1.027 RESID 100 (F): H 8.535 8.535 8.546 -0.011 RESID 101 (E): N 117.531 117.531 120.888 -3.357 RESID 101 (E): C 177.339 177.339 179.081 -1.742 RESID 101 (E): CA 57.601 57.601 60.062 -2.461 RESID 101 (E): CB 28.593 28.593 29.762 -1.169 RESID 101 (E): H 8.032 8.032 8.389 -0.357 RESID 102 (L): N 116.641 116.641 116.437 0.204 RESID 102 (L): CA 56.588 56.588 57.984 -1.396 RESID 102 (L): CB 40.773 40.773 41.586 -0.813 RESID 102 (L): H 7.369 7.369 7.821 -0.452 RESID 103 (R): N 115.854 115.854 118.689 -2.835 RESID 103 (R): C 177.605 177.605 178.308 -0.703 RESID 103 (R): CA 58.987 58.987 58.418 0.569 RESID 103 (R): CB 31.150 31.150 31.315 -0.165 RESID 103 (R): H 7.472 7.472 7.784 -0.312 RESID 104 (Y): N 119.078 119.078 119.824 -0.746 RESID 104 (Y): C 174.962 174.962 177.734 -2.772 RESID 104 (Y): CA 60.841 60.841 61.450 -0.609 RESID 104 (Y): CB 36.628 36.628 38.584 -1.956 RESID 104 (Y): H 7.904 7.904 8.079 -0.175 RESID 105 (R): N 119.378 119.378 118.219 1.159 RESID 105 (R): C 178.395 178.395 177.148 1.247 RESID 105 (R): CA 57.921 57.921 56.924 0.997 RESID 105 (R): CB 27.794 27.794 29.263 -1.469 RESID 105 (R): H 7.195 7.195 8.576 -1.381 RESID 106 (R): N 118.875 118.875 119.592 -0.717 RESID 106 (R): C 177.257 177.257 175.950 1.307 RESID 106 (R): CA 56.915 56.915 55.428 1.487 RESID 106 (R): CB 27.554 27.554 30.322 -2.768 RESID 106 (R): H 8.452 8.452 7.925 0.527 RESID 107 (A): N 121.864 121.864 122.378 -0.514 RESID 107 (A): C 175.701 175.701 177.738 -2.037 RESID 107 (A): CA 54.644 54.644 54.210 0.434 RESID 107 (A): CB 17.063 17.063 16.762 0.300 RESID 107 (A): H 7.839 7.839 7.729 0.110 RESID 108 (F): N 121.984 121.984 121.704 0.280 RESID 108 (F): C 174.982 174.982 174.664 0.318 RESID 108 (F): CA 57.042 57.042 57.916 -0.875 RESID 108 (F): CB 39.838 39.838 37.187 2.651 RESID 108 (F): H 8.392 8.392 8.002 0.390 RESID 109 (S): N 114.585 114.585 117.123 -2.538 RESID 109 (S): C 175.421 175.421 174.554 0.867 RESID 109 (S): CA 55.044 55.044 57.065 -2.021 RESID 109 (S): CB 63.241 63.241 65.466 -2.225 RESID 109 (S): H 7.810 7.810 7.869 -0.059 RESID 110 (D): N 119.725 119.725 122.734 -3.009 RESID 110 (D): C 178.196 178.196 178.169 0.027 RESID 110 (D): CA 55.980 55.980 57.397 -1.417 RESID 110 (D): CB 37.840 37.840 40.499 -2.659 RESID 110 (D): H 8.380 8.380 8.621 -0.241 RESID 111 (L): N 120.827 120.827 119.697 1.130 RESID 111 (L): C 178.804 178.804 178.509 0.295 RESID 111 (L): CA 57.099 57.099 58.022 -0.923 RESID 111 (L): CB 40.797 40.797 41.850 -1.053 RESID 111 (L): H 7.783 7.783 8.252 -0.469 RESID 112 (T): N 109.101 109.101 112.613 -3.512 RESID 112 (T): C 177.157 177.157 177.022 0.135 RESID 112 (T): CA 64.690 64.690 65.650 -0.959 RESID 112 (T): CB 67.407 67.407 68.438 -1.031 RESID 112 (T): H 8.331 8.331 7.943 0.388 RESID 113 (S): N 115.811 115.811 117.066 -1.255 RESID 113 (S): C 175.319 175.319 175.987 -0.668 RESID 113 (S): CA 59.736 59.736 60.752 -1.016 RESID 113 (S): CB 62.213 62.213 63.091 -0.878 RESID 113 (S): H 7.645 7.645 7.909 -0.264 RESID 114 (Q): N 118.421 118.421 121.771 -3.350 RESID 114 (Q): C 175.978 175.978 177.711 -1.733 RESID 114 (Q): CA 56.459 56.459 58.007 -1.548 RESID 114 (Q): CB 28.011 28.011 28.614 -0.603 RESID 114 (Q): H 7.614 7.614 8.153 -0.539 RESID 115 (L): N 118.236 118.236 118.372 -0.136 RESID 115 (L): C 176.198 176.198 177.451 -1.253 RESID 115 (L): CA 54.804 54.804 56.250 -1.446 RESID 115 (L): CB 42.555 42.555 42.601 -0.046 RESID 115 (L): H 7.383 7.383 8.089 -0.706 RESID 116 (H): N 119.694 119.694 116.819 2.875 RESID 116 (H): C 174.122 174.122 174.178 -0.056 RESID 116 (H): CA 56.379 56.379 56.722 -0.343 RESID 116 (H): CB 28.251 28.251 29.007 -0.756 RESID 116 (H): H 8.158 8.158 7.699 0.459 RESID 117 (I): N 122.347 122.347 115.477 6.870 RESID 117 (I): C 176.377 176.377 175.525 0.852 RESID 117 (I): CA 60.717 60.717 61.681 -0.964 RESID 117 (I): CB 37.224 37.224 36.198 1.026 RESID 117 (I): H 8.658 8.658 8.085 0.573 RESID 118 (T): N 115.798 115.798 119.728 -3.930 RESID 118 (T): CA 57.921 57.921 60.288 -2.367 RESID 118 (T): CB 63.434 63.434 68.808 -5.374 RESID 118 (T): H 8.227 8.227 8.182 0.045 RESID 120 (G): N 109.574 109.574 107.907 1.667 RESID 120 (G): C 180.495 180.495 173.492 7.003 RESID 120 (G): CA 44.393 44.393 45.579 -1.186 RESID 120 (G): H 8.429 8.429 8.080 0.349 RESID 121 (T): N 113.419 113.419 116.092 -2.673 RESID 121 (T): C 178.096 178.096 173.685 4.411 RESID 121 (T): CA 62.041 62.041 61.941 0.100 RESID 121 (T): CB 63.994 63.994 66.677 -2.683 RESID 121 (T): H 7.774 7.774 8.050 -0.276 RESID 122 (A): N 121.876 121.876 125.453 -3.577 RESID 122 (A): C 177.397 177.397 176.851 0.546 RESID 122 (A): CA 52.624 52.624 53.690 -1.066 RESID 122 (A): CB 18.525 18.525 20.919 -2.394 RESID 122 (A): H 7.944 7.944 8.289 -0.345 RESID 123 (Y): N 120.931 120.931 115.778 5.153 RESID 123 (Y): C 176.060 176.060 177.314 -1.254 RESID 123 (Y): CA 60.055 60.055 58.845 1.210 RESID 123 (Y): CB 36.482 36.482 38.487 -2.005 RESID 123 (Y): H 8.748 8.748 7.502 1.246 RESID 124 (Q): N 115.002 115.002 121.158 -6.156 RESID 124 (Q): C 178.098 178.098 178.416 -0.318 RESID 124 (Q): CA 58.640 58.640 58.951 -0.311 RESID 124 (Q): CB 26.516 26.516 28.511 -1.995 RESID 124 (Q): H 8.454 8.454 7.352 1.102 RESID 125 (S): N 114.135 114.135 115.460 -1.325 RESID 125 (S): C 179.557 179.557 176.064 3.493 RESID 125 (S): CA 61.357 61.357 61.399 -0.042 RESID 125 (S): CB 61.357 61.357 62.781 -1.423 RESID 125 (S): H 7.283 7.283 7.599 -0.316 RESID 126 (F): N 113.327 113.327 123.614 -10.287 RESID 126 (F): C 174.879 174.879 176.802 -1.923 RESID 126 (F): CA 61.117 61.117 60.846 0.271 RESID 126 (F): CB 37.703 37.703 39.074 -1.371 RESID 126 (F): H 6.606 6.606 7.989 -1.383 RESID 127 (E): N 119.398 119.398 118.519 0.879 RESID 127 (E): C 176.857 176.857 179.099 -2.242 RESID 127 (E): CA 58.058 58.058 59.542 -1.484 RESID 127 (E): CB 28.890 28.890 28.890 0.000 RESID 127 (E): H 8.546 8.546 7.885 0.661 RESID 128 (Q): N 114.754 114.754 119.457 -4.703 RESID 128 (Q): C 178.356 178.356 178.705 -0.349 RESID 128 (Q): CA 58.080 58.080 58.580 -0.500 RESID 128 (Q): CB 26.995 26.995 28.390 -1.395 RESID 128 (Q): H 7.525 7.525 7.822 -0.297 RESID 129 (V): N 118.194 118.194 119.541 -1.347 RESID 129 (V): C 177.756 177.756 178.132 -0.376 RESID 129 (V): CA 65.090 65.090 66.193 -1.103 RESID 129 (V): CB 30.249 30.249 31.303 -1.054 RESID 129 (V): H 7.036 7.036 7.592 -0.556 RESID 130 (V): N 119.459 119.459 119.566 -0.107 RESID 130 (V): C 177.714 177.714 177.759 -0.045 RESID 130 (V): CA 65.409 65.409 66.455 -1.046 RESID 130 (V): CB 29.472 29.472 30.489 -1.017 RESID 130 (V): H 7.831 7.831 8.167 -0.336 RESID 131 (N): N 117.212 117.212 117.527 -0.315 RESID 131 (N): C 178.775 178.775 177.337 1.438 RESID 131 (N): CA 54.644 54.644 56.693 -2.049 RESID 131 (N): CB 36.265 36.265 38.663 -2.398 RESID 131 (N): H 8.374 8.374 8.484 -0.110 RESID 132 (E): N 118.393 118.393 119.226 -0.833 RESID 132 (E): C 179.097 179.097 179.218 -0.121 RESID 132 (E): CA 57.978 57.978 58.915 -0.937 RESID 132 (E): CB 27.372 27.372 29.173 -1.801 RESID 132 (E): H 7.226 7.226 7.513 -0.287 RESID 133 (L): N 120.835 120.835 121.178 -0.343 RESID 133 (L): C 178.016 178.016 177.811 0.205 RESID 133 (L): CA 56.802 56.802 57.435 -0.633 RESID 133 (L): CB 39.781 39.781 41.530 -1.749 RESID 133 (L): H 7.467 7.467 7.423 0.044 RESID 134 (F): N 112.847 112.847 116.947 -4.100 RESID 134 (F): C 176.258 176.258 176.926 -0.668 RESID 134 (F): CA 56.539 56.539 59.412 -2.873 RESID 134 (F): CB 37.863 37.863 38.199 -0.336 RESID 134 (F): H 6.926 6.926 7.509 -0.583 RESID 135 (R): N 123.664 123.664 118.160 5.504 RESID 135 (R): C 176.957 176.957 176.586 0.371 RESID 135 (R): CA 58.937 58.937 57.933 1.004 RESID 135 (R): CB 28.011 28.011 30.626 -2.615 RESID 135 (R): H 7.144 7.144 7.564 -0.420 RESID 136 (D): N 116.448 116.448 116.155 0.293 RESID 136 (D): C 175.339 175.339 176.804 -1.465 RESID 136 (D): CA 53.343 53.343 54.282 -0.940 RESID 136 (D): CB 39.598 39.598 44.647 -5.049 RESID 136 (D): H 8.607 8.607 7.540 1.067 RESID 137 (G): N 108.506 108.506 109.008 -0.502 RESID 137 (G): C 172.324 172.324 174.252 -1.928 RESID 137 (G): CA 42.795 42.795 44.619 -1.824 RESID 137 (G): H 7.468 7.468 8.336 -0.868 RESID 138 (V): N 120.519 120.519 123.113 -2.594 RESID 138 (V): C 174.160 174.160 174.979 -0.819 RESID 138 (V): CA 61.893 61.893 61.453 0.440 RESID 138 (V): CB 30.808 30.808 29.417 1.391 RESID 138 (V): H 8.181 8.181 8.413 -0.232 RESID 139 (N): N 115.573 115.573 121.564 -5.991 RESID 139 (N): C 174.959 174.959 175.684 -0.725 RESID 139 (N): CA 51.025 51.025 51.137 -0.112 RESID 139 (N): CB 38.639 38.639 39.683 -1.044 RESID 139 (N): H 6.261 6.261 7.900 -1.639 RESID 140 (W): N 118.231 118.231 126.598 -8.367 RESID 140 (W): C 177.976 177.976 177.344 0.632 RESID 140 (W): CA 60.135 60.135 58.804 1.331 RESID 140 (W): CB 29.609 29.609 29.581 0.028 RESID 140 (W): H 8.413 8.413 8.614 -0.201 RESID 141 (G): N 106.238 106.238 105.756 0.482 RESID 141 (G): C 177.297 177.297 175.196 2.101 RESID 141 (G): CA 46.471 46.471 45.616 0.855 RESID 141 (G): H 8.494 8.494 8.973 -0.479 RESID 142 (R): N 121.156 121.156 122.082 -0.926 RESID 142 (R): C 177.457 177.457 177.878 -0.421 RESID 142 (R): CA 57.498 57.498 57.591 -0.093 RESID 142 (R): CB 29.609 29.609 30.148 -0.539 RESID 142 (R): H 8.104 8.104 7.473 0.631 RESID 143 (I): N 120.888 120.888 119.940 0.948 RESID 143 (I): C 177.756 177.756 176.973 0.783 RESID 143 (I): CA 65.889 65.889 64.000 1.889 RESID 143 (I): CB 35.603 35.603 37.726 -2.123 RESID 143 (I): H 7.696 7.696 7.890 -0.194 RESID 144 (V): N 120.958 120.958 118.876 2.082 RESID 144 (V): C 177.557 177.557 177.598 -0.041 RESID 144 (V): CA 67.088 67.088 66.392 0.696 RESID 144 (V): CB 30.089 30.089 30.092 -0.003 RESID 144 (V): H 8.229 8.229 7.775 0.454 RESID 145 (A): N 121.229 121.229 122.614 -1.385 RESID 145 (A): C 177.999 177.999 178.931 -0.932 RESID 145 (A): CA 54.062 54.062 54.880 -0.818 RESID 145 (A): CB 16.983 16.983 18.178 -1.195 RESID 145 (A): H 7.579 7.579 7.532 0.047 RESID 146 (F): N 119.338 119.338 120.096 -0.758 RESID 146 (F): C 179.432 179.432 177.124 2.308 RESID 146 (F): CA 61.169 61.169 61.987 -0.818 RESID 146 (F): CB 37.863 37.863 38.994 -1.131 RESID 146 (F): H 7.985 7.985 8.118 -0.133 RESID 147 (F): N 119.900 119.900 117.224 2.676 RESID 147 (F): C 177.399 177.399 177.843 -0.444 RESID 147 (F): CA 59.119 59.119 61.018 -1.899 RESID 147 (F): CB 39.438 39.438 38.055 1.383 RESID 147 (F): H 7.824 7.824 8.236 -0.412 RESID 148 (S): N 114.725 114.725 116.856 -2.131 RESID 148 (S): C 177.357 177.357 176.284 1.073 RESID 148 (S): CA 63.115 63.115 62.202 0.913 RESID 148 (S): CB 61.893 61.893 62.173 -0.280 RESID 148 (S): H 8.423 8.423 7.961 0.462 RESID 149 (F): N 124.361 124.361 121.236 3.125 RESID 149 (F): C 176.338 176.338 178.176 -1.838 RESID 149 (F): CA 59.336 59.336 61.453 -2.117 RESID 149 (F): CB 37.281 37.281 38.448 -1.167 RESID 149 (F): H 9.097 9.097 8.439 0.658 RESID 150 (G): N 105.935 105.935 106.144 -0.209 RESID 150 (G): C 176.398 176.398 176.240 0.158 RESID 150 (G): CA 47.030 47.030 46.813 0.217 RESID 150 (G): H 7.937 7.937 7.916 0.021 RESID 151 (G): N 107.449 107.449 110.184 -2.735 RESID 151 (G): C 174.300 174.300 175.885 -1.585 RESID 151 (G): CA 46.950 46.950 46.682 0.268 RESID 151 (G): H 8.803 8.803 8.496 0.307 RESID 152 (A): N 124.384 124.384 124.992 -0.608 RESID 152 (A): C 177.636 177.636 179.342 -1.706 RESID 152 (A): CA 54.142 54.142 54.721 -0.579 RESID 152 (A): CB 17.063 17.063 18.424 -1.361 RESID 152 (A): H 8.232 8.232 8.158 0.074 RESID 153 (L): N 118.871 118.871 120.117 -1.246 RESID 153 (L): C 179.937 179.937 178.691 1.246 RESID 153 (L): CA 56.588 56.588 57.707 -1.119 RESID 153 (L): CB 40.660 40.660 41.752 -1.092 RESID 153 (L): H 8.159 8.159 8.012 0.147 RESID 154 (C): N 118.554 118.554 118.834 -0.280 RESID 154 (C): C 177.332 177.332 176.934 0.398 RESID 154 (C): CA 60.296 60.296 62.776 -2.480 RESID 154 (C): CB 25.237 25.237 26.059 -0.822 RESID 154 (C): H 8.049 8.049 8.533 -0.484 RESID 155 (V): N 118.474 118.474 122.050 -3.576 RESID 155 (V): C 175.723 175.723 178.417 -2.694 RESID 155 (V): CA 66.129 66.129 67.017 -0.888 RESID 155 (V): CB 30.728 30.728 30.831 -0.103 RESID 155 (V): H 8.016 8.016 7.471 0.545 RESID 156 (E): N 119.114 119.114 118.379 0.735 RESID 156 (E): C 178.036 178.036 179.055 -1.019 RESID 156 (E): CA 61.278 61.278 58.101 3.177 RESID 156 (E): CB 27.452 27.452 28.915 -1.463 RESID 156 (E): H 8.025 8.025 7.928 0.097 RESID 157 (S): N 113.391 113.391 116.337 -2.946 RESID 157 (S): C 175.299 175.299 176.032 -0.733 RESID 157 (S): CA 62.373 62.373 62.187 0.187 RESID 157 (S): CB 60.854 60.854 63.347 -2.494 RESID 157 (S): H 7.629 7.629 7.868 -0.239 RESID 158 (V): N 120.493 120.493 121.410 -0.917 RESID 158 (V): C 173.977 173.977 177.359 -3.382 RESID 158 (V): CA 65.729 65.729 64.339 1.390 RESID 158 (V): CB 29.609 29.609 30.971 -1.362 RESID 158 (V): H 7.374 7.374 7.506 -0.132 RESID 159 (D): N 123.215 123.215 121.768 1.447 RESID 159 (D): C 177.696 177.696 177.411 0.285 RESID 159 (D): CA 56.619 56.619 56.572 0.047 RESID 159 (D): CB 39.918 39.918 40.963 -1.045 RESID 159 (D): H 8.309 8.309 8.452 -0.143 RESID 160 (K): N 115.648 115.648 118.113 -2.465 RESID 160 (K): C 174.839 174.839 175.401 -0.562 RESID 160 (K): CA 55.101 55.101 55.418 -0.317 RESID 160 (K): CB 30.488 30.488 32.913 -2.425 RESID 160 (K): H 7.541 7.541 7.424 0.117 RESID 161 (E): N 113.911 113.911 119.097 -5.186 RESID 161 (E): C 175.781 175.781 176.284 -0.503 RESID 161 (E): CA 56.779 56.779 58.087 -1.308 RESID 161 (E): CB 25.054 25.054 28.168 -3.114 RESID 161 (E): H 7.842 7.842 7.916 -0.074 RESID 162 (M): N 118.882 118.882 117.812 1.070 RESID 162 (M): C 176.597 176.597 177.331 -0.734 RESID 162 (M): CA 52.646 52.646 56.812 -4.166 RESID 162 (M): CB 30.488 30.488 33.864 -3.376 RESID 162 (M): H 8.420 8.420 8.656 -0.236 RESID 163 (Q): N 119.366 119.366 117.941 1.425 RESID 163 (Q): C 177.397 177.397 176.814 0.583 RESID 163 (Q): CA 59.176 59.176 58.562 0.614 RESID 163 (Q): CB 26.093 26.093 27.218 -1.125 RESID 163 (Q): H 8.615 8.615 8.108 0.507 RESID 164 (V): N 116.957 116.957 120.512 -3.555 RESID 164 (V): C 175.459 175.459 177.672 -2.213 RESID 164 (V): CA 62.852 62.852 65.708 -2.856 RESID 164 (V): CB 30.089 30.089 31.363 -1.274 RESID 164 (V): H 7.938 7.938 8.057 -0.119 RESID 165 (L): N 117.124 117.124 119.308 -2.184 RESID 165 (L): C 177.714 177.714 178.231 -0.517 RESID 165 (L): CA 55.683 55.683 58.096 -2.413 RESID 165 (L): CB 39.678 39.678 41.955 -2.277 RESID 165 (L): H 7.741 7.741 7.723 0.018 RESID 166 (V): N 119.434 119.434 118.264 1.170 RESID 166 (V): C 176.817 176.817 177.873 -1.056 RESID 166 (V): CA 66.848 66.848 65.362 1.486 RESID 166 (V): CB 29.370 29.370 31.141 -1.771 RESID 166 (V): H 7.342 7.342 7.846 -0.504 RESID 167 (S): N 110.775 110.775 115.925 -5.150 RESID 167 (S): C 176.737 176.737 176.768 -0.031 RESID 167 (S): CA 60.215 60.215 61.935 -1.720 RESID 167 (S): CB 61.654 61.654 62.707 -1.053 RESID 167 (S): H 8.099 8.099 8.573 -0.474 RESID 168 (R): N 122.916 122.916 120.737 2.179 RESID 168 (R): C 175.439 175.439 177.962 -2.523 RESID 168 (R): CA 60.615 60.615 57.400 3.215 RESID 168 (R): CB 28.011 28.011 29.895 -1.884 RESID 168 (R): H 6.596 6.596 7.583 -0.987 RESID 169 (I): N 118.335 118.335 120.738 -2.403 RESID 169 (I): C 177.779 177.779 177.698 0.081 RESID 169 (I): CA 64.131 64.131 65.446 -1.315 RESID 169 (I): CB 36.961 36.961 37.713 -0.752 RESID 169 (I): H 7.928 7.928 7.655 0.273 RESID 170 (A): N 119.271 119.271 120.941 -1.670 RESID 170 (A): C 179.195 179.195 179.147 0.048 RESID 170 (A): CA 53.902 53.902 55.397 -1.495 RESID 170 (A): CB 16.824 16.824 17.817 -0.993 RESID 170 (A): H 7.672 7.672 8.325 -0.653 RESID 171 (A): N 120.393 120.393 121.636 -1.243 RESID 171 (A): C 180.833 180.833 179.465 1.368 RESID 171 (A): CA 54.142 54.142 54.565 -0.423 RESID 171 (A): CB 16.504 16.504 17.759 -1.255 RESID 171 (A): H 7.258 7.258 7.229 0.029 RESID 172 (W): N 121.501 121.501 118.748 2.753 RESID 172 (W): C 179.350 179.350 178.565 0.785 RESID 172 (W): CA 57.019 57.019 59.072 -2.053 RESID 172 (W): CB 27.292 27.292 28.553 -1.261 RESID 172 (W): H 8.936 8.936 7.671 1.265 RESID 173 (M): N 117.211 117.211 119.565 -2.354 RESID 173 (M): C 176.158 176.158 178.295 -2.137 RESID 173 (M): CA 60.238 60.238 59.339 0.899 RESID 173 (M): CB 28.833 28.833 32.940 -4.107 RESID 173 (M): H 8.885 8.885 8.696 0.189 RESID 174 (A): N 120.901 120.901 120.693 0.208 RESID 174 (A): C 178.875 178.875 179.557 -0.682 RESID 174 (A): CA 54.861 54.861 55.618 -0.757 RESID 174 (A): CB 16.687 16.687 18.065 -1.378 RESID 174 (A): H 8.206 8.206 8.467 -0.261 RESID 175 (T): N 116.591 116.591 116.621 -0.030 RESID 175 (T): C 174.782 174.782 176.860 -2.078 RESID 175 (T): CA 66.209 66.209 66.691 -0.482 RESID 175 (T): CB 68.046 68.046 68.672 -0.626 RESID 175 (T): H 8.530 8.530 7.907 0.623 RESID 176 (Y): N 123.375 123.375 122.846 0.529 RESID 176 (Y): C 179.255 179.255 176.943 2.312 RESID 176 (Y): CA 62.373 62.373 60.526 1.847 RESID 176 (Y): CB 37.863 37.863 38.933 -1.070 RESID 176 (Y): H 8.822 8.822 8.255 0.567 RESID 177 (L): N 119.511 119.511 121.744 -2.233 RESID 177 (L): C 177.979 177.979 178.160 -0.181 RESID 177 (L): CA 58.457 58.457 58.265 0.192 RESID 177 (L): CB 41.276 41.276 42.031 -0.755 RESID 177 (L): H 8.759 8.759 8.681 0.078 RESID 178 (N): N 117.233 117.233 116.192 1.041 RESID 178 (N): C 176.021 176.021 176.386 -0.365 RESID 178 (N): CA 55.843 55.843 55.779 0.064 RESID 178 (N): CB 38.103 38.103 38.438 -0.335 RESID 178 (N): H 8.333 8.333 8.082 0.251 RESID 179 (D): N 115.264 115.264 119.424 -4.160 RESID 179 (D): C 177.557 177.557 176.891 0.666 RESID 179 (D): CA 55.900 55.900 56.706 -0.806 RESID 179 (D): CB 39.279 39.279 41.327 -2.048 RESID 179 (D): H 8.451 8.451 7.808 0.643 RESID 180 (H): N 111.728 111.728 115.302 -3.574 RESID 180 (H): C 175.479 175.479 176.870 -1.391 RESID 180 (H): CA 55.421 55.421 56.431 -1.010 RESID 180 (H): CB 29.609 29.609 32.492 -2.883 RESID 180 (H): H 8.073 8.073 7.522 0.551 RESID 181 (L): N 116.833 116.833 122.172 -5.339 RESID 181 (L): C 176.160 176.160 178.431 -2.271 RESID 181 (L): CA 55.021 55.021 58.969 -3.948 RESID 181 (L): CB 41.756 41.756 41.853 -0.097 RESID 181 (L): H 7.183 7.183 7.521 -0.338 RESID 182 (E): N 121.364 121.364 118.757 2.607 RESID 182 (E): CA 61.014 61.014 61.802 -0.788 RESID 182 (E): CB 25.956 25.956 27.591 -1.635 RESID 182 (E): H 8.596 8.596 8.644 -0.048 RESID 184 (W): N 117.804 117.804 118.687 -0.883 RESID 184 (W): C 179.217 179.217 177.950 1.267 RESID 184 (W): CA 65.672 65.672 59.734 5.938 RESID 184 (W): CB 29.073 29.073 29.891 -0.818 RESID 184 (W): H 7.070 7.070 7.866 -0.796 RESID 185 (I): N 121.825 121.825 119.664 2.161 RESID 185 (I): C 178.655 178.655 178.705 -0.050 RESID 185 (I): CA 65.272 65.272 65.209 0.063 RESID 185 (I): CB 35.945 35.945 37.936 -1.991 RESID 185 (I): H 8.396 8.396 8.506 -0.110 RESID 186 (Q): N 116.489 116.489 116.391 0.098 RESID 186 (Q): C 179.035 179.035 176.501 2.534 RESID 186 (Q): CA 57.818 57.818 57.742 0.076 RESID 186 (Q): CB 26.813 26.813 28.147 -1.334 RESID 186 (Q): H 8.374 8.374 8.073 0.301 RESID 187 (E): N 118.764 118.764 118.792 -0.028 RESID 187 (E): C 176.458 176.458 177.373 -0.915 RESID 187 (E): CA 57.019 57.019 56.575 0.444 RESID 187 (E): CB 28.411 28.411 31.078 -2.667 RESID 187 (E): H 7.515 7.515 7.495 0.020 RESID 188 (N): N 116.561 116.561 117.060 -0.499 RESID 188 (N): C 173.620 173.620 174.664 -1.044 RESID 188 (N): CA 52.863 52.863 53.593 -0.730 RESID 188 (N): CB 36.721 36.721 39.497 -2.776 RESID 188 (N): H 7.092 7.092 7.981 -0.889 RESID 189 (G): N 104.897 104.897 104.848 0.049 RESID 189 (G): C 175.658 175.658 173.148 2.510 RESID 189 (G): CA 44.792 44.792 44.416 0.376 RESID 189 (G): H 7.339 7.339 7.363 -0.024 RESID 190 (G): N 108.292 108.292 109.905 -1.613 RESID 190 (G): C 173.021 173.021 174.484 -1.463 RESID 190 (G): CA 43.354 43.354 45.527 -2.173 RESID 190 (G): H 8.462 8.462 9.445 -0.983 RESID 191 (W): N 118.031 118.031 121.418 -3.387 RESID 191 (W): C 178.136 178.136 177.131 1.005 RESID 191 (W): CA 59.416 59.416 59.909 -0.493 RESID 191 (W): CB 28.650 28.650 29.126 -0.476 RESID 191 (W): H 8.673 8.673 8.373 0.300 RESID 192 (D): N 117.298 117.298 119.205 -1.907 RESID 192 (D): C 179.058 179.058 177.681 1.377 RESID 192 (D): CA 56.859 56.859 56.314 0.545 RESID 192 (D): CB 39.279 39.279 39.245 0.034 RESID 192 (D): H 8.846 8.846 7.971 0.875 RESID 193 (T): N 116.061 116.061 115.314 0.747 RESID 193 (T): C 174.979 174.979 176.097 -1.118 RESID 193 (T): CA 65.649 65.649 64.812 0.837 RESID 193 (T): CB 67.327 67.327 67.862 -0.535 RESID 193 (T): H 7.431 7.431 7.205 0.226 RESID 194 (F): N 121.789 121.789 122.037 -0.248 RESID 194 (F): C 176.418 176.418 177.464 -1.046 RESID 194 (F): CA 61.014 61.014 60.864 0.150 RESID 194 (F): CB 36.881 36.881 39.136 -2.255 RESID 194 (F): H 6.527 6.527 7.859 -1.332 RESID 195 (V): N 116.988 116.988 119.372 -2.384 RESID 195 (V): C 178.078 178.078 177.702 0.376 RESID 195 (V): CA 65.752 65.752 66.046 -0.294 RESID 195 (V): CB 30.488 30.488 30.652 -0.164 RESID 195 (V): H 7.747 7.747 8.034 -0.287 RESID 196 (E): N 120.171 120.171 118.348 1.823 RESID 196 (E): C 177.976 177.976 177.952 0.024 RESID 196 (E): CA 58.320 58.320 59.048 -0.728 RESID 196 (E): CB 28.673 28.673 29.094 -0.421 RESID 196 (E): H 7.497 7.497 7.728 -0.231 RESID 197 (L): N 117.210 117.210 113.058 4.152 RESID 197 (L): C 178.376 178.376 176.506 1.870 RESID 197 (L): CA 55.900 55.900 54.965 0.935 RESID 197 (L): CB 42.395 42.395 41.943 0.452 RESID 197 (L): H 7.626 7.626 7.310 0.316 RESID 198 (Y): N 115.681 115.681 121.086 -5.405 RESID 198 (Y): C 176.577 176.577 176.977 -0.400 RESID 198 (Y): CA 58.377 58.377 59.747 -1.370 RESID 198 (Y): CB 37.521 37.521 40.389 -2.868 RESID 198 (Y): H 8.081 8.081 7.817 0.264 RESID 199 (G): N 108.201 108.201 106.213 1.988 RESID 199 (G): C 173.640 173.640 174.762 -1.122 RESID 199 (G): CA 44.553 44.553 45.305 -0.752 RESID 199 (G): H 8.032 8.032 8.044 -0.012 RESID 200 (N): N 118.385 118.385 118.349 0.036 RESID 200 (N): C 175.081 175.081 173.678 1.403 RESID 200 (N): CA 52.784 52.784 53.008 -0.224 RESID 200 (N): CB 37.441 37.441 39.736 -2.295 RESID 200 (N): H 8.300 8.300 8.001 0.299 N HA C CA CB H RESID 6 (Q): 3.420 ----- 0.394 -0.088 0.798 -0.157 RESID 7 (S): 1.944 ----- -0.288 -4.571 -0.848 -0.597 RESID 8 (N): -1.353 ----- 0.127 -2.638 -1.619 0.512 RESID 9 (R): -2.474 ----- -1.548 -1.263 1.107 -0.951 RESID 10 (E): -2.240 ----- 0.218 -3.656 -0.124 -0.474 RESID 11 (L): -0.390 ----- -0.789 -0.515 -1.346 0.302 RESID 12 (V): -2.025 ----- -2.027 0.052 -0.181 -0.336 RESID 13 (V): 0.790 ----- 1.290 0.204 -2.137 0.387 RESID 14 (D): -1.983 ----- -0.754 0.145 1.135 0.158 RESID 15 (F): -0.468 ----- 0.665 1.426 -0.485 0.121 RESID 16 (L): -3.709 ----- -2.775 -0.622 -1.413 0.812 RESID 17 (S): -1.400 ----- 0.572 -0.001 -2.023 0.206 RESID 18 (Y): 1.818 ----- 1.130 -1.479 -2.096 0.297 RESID 19 (K): 1.615 ----- 1.375 -1.286 -3.726 0.911 RESID 20 (L): -1.624 ----- 2.218 1.073 -2.465 0.525 RESID 21 (S): 5.525 ----- 4.049 1.963 -0.495 0.827 RESID 22 (Q): 1.609 ----- 1.778 0.238 -2.533 0.084 RESID 23 (K): 0.123 ----- 0.671 -3.219 -2.889 -1.076 RESID 24 (G): -3.629 ----- 1.027 -0.822 ----- -0.597 RESID 25 (Y): 2.366 ----- 0.264 1.720 1.232 0.611 RESID 26 (S): -6.082 ----- -1.713 -1.589 -0.447 0.502 RESID 27 (W): 5.793 ----- -3.201 0.469 -0.093 1.069 RESID 28 (S): -0.774 ----- -2.451 5.882 -0.313 0.233 RESID 29 (Q): 0.165 ----- 0.407 -2.606 -0.780 -0.103 RESID 30 (F): -4.831 ----- 0.094 -3.273 -1.758 -0.797 RESID 87 (A): 0.000 ----- -1.125 -2.341 -1.778 -0.675 RESID 88 (A): 1.373 ----- -0.497 3.733 0.154 0.382 RESID 89 (V): 0.611 ----- 0.240 -4.174 -0.274 -0.214 RESID 90 (K): 2.365 ----- -2.954 -3.617 -3.033 0.362 RESID 91 (Q): -2.463 ----- -0.995 -0.294 -0.906 0.388 RESID 92 (A): -3.962 ----- -0.193 -1.047 -1.475 -0.792 RESID 93 (L): 2.949 ----- -0.135 1.156 0.143 0.466 RESID 94 (R): -2.689 ----- 0.006 0.154 -1.645 0.449 RESID 95 (E): -3.614 ----- 0.713 -1.602 -1.245 -0.543 RESID 96 (A): 1.956 ----- 1.221 -0.893 -0.700 1.000 RESID 97 (G): 0.674 ----- 1.775 -1.544 ----- 0.991 RESID 98 (D): -0.040 ----- 0.105 -0.378 -2.507 -0.329 RESID 99 (E): -1.201 ----- 0.452 -5.520 -1.056 -0.144 RESID 100 (F): 2.016 ----- 0.485 -4.345 1.027 -0.011 RESID 101 (E): -3.357 ----- -1.742 -2.461 -1.169 -0.357 RESID 102 (L): 0.204 ----- ----- -1.396 -0.813 -0.452 RESID 103 (R): -2.835 ----- -0.703 0.569 -0.165 -0.312 RESID 104 (Y): -0.746 ----- -2.772 -0.609 -1.956 -0.175 RESID 105 (R): 1.159 ----- 1.247 0.997 -1.469 -1.381 RESID 106 (R): -0.717 ----- 1.307 1.487 -2.768 0.527 RESID 107 (A): -0.514 ----- -2.037 0.434 0.300 0.110 RESID 108 (F): 0.280 ----- 0.318 -0.875 2.651 0.390 RESID 109 (S): -2.538 ----- 0.867 -2.021 -2.225 -0.059 RESID 110 (D): -3.009 ----- 0.027 -1.417 -2.659 -0.241 RESID 111 (L): 1.130 ----- 0.295 -0.923 -1.053 -0.469 RESID 112 (T): -3.512 ----- 0.135 -0.959 -1.031 0.388 RESID 113 (S): -1.255 ----- -0.668 -1.016 -0.878 -0.264 RESID 114 (Q): -3.350 ----- -1.733 -1.548 -0.603 -0.539 RESID 115 (L): -0.136 ----- -1.253 -1.446 -0.046 -0.706 RESID 116 (H): 2.875 ----- -0.056 -0.343 -0.756 0.459 RESID 117 (I): 6.870 ----- 0.852 -0.964 1.026 0.573 RESID 118 (T): -3.930 ----- ----- -2.367 -5.374 0.045 RESID 120 (G): 1.667 ----- 7.003 -1.186 ----- 0.349 RESID 121 (T): -2.673 ----- 4.411 0.100 -2.683 -0.276 RESID 122 (A): -3.577 ----- 0.546 -1.066 -2.394 -0.345 RESID 123 (Y): 5.153 ----- -1.254 1.210 -2.005 1.246 RESID 124 (Q): -6.156 ----- -0.318 -0.311 -1.995 1.102 RESID 125 (S): -1.325 ----- 3.493 -0.042 -1.423 -0.316 RESID 126 (F): -10.287 ----- -1.923 0.271 -1.371 -1.383 RESID 127 (E): 0.879 ----- -2.242 -1.484 0.000 0.661 RESID 128 (Q): -4.703 ----- -0.349 -0.500 -1.395 -0.297 RESID 129 (V): -1.347 ----- -0.376 -1.103 -1.054 -0.556 RESID 130 (V): -0.107 ----- -0.045 -1.046 -1.017 -0.336 RESID 131 (N): -0.315 ----- 1.438 -2.049 -2.398 -0.110 RESID 132 (E): -0.833 ----- -0.121 -0.937 -1.801 -0.287 RESID 133 (L): -0.343 ----- 0.205 -0.633 -1.749 0.044 RESID 134 (F): -4.100 ----- -0.668 -2.873 -0.336 -0.583 RESID 135 (R): 5.504 ----- 0.371 1.004 -2.615 -0.420 RESID 136 (D): 0.293 ----- -1.465 -0.940 -5.049 1.067 RESID 137 (G): -0.502 ----- -1.928 -1.824 ----- -0.868 RESID 138 (V): -2.594 ----- -0.819 0.440 1.391 -0.232 RESID 139 (N): -5.991 ----- -0.725 -0.112 -1.044 -1.639 RESID 140 (W): -8.367 ----- 0.632 1.331 0.028 -0.201 RESID 141 (G): 0.482 ----- 2.101 0.855 ----- -0.479 RESID 142 (R): -0.926 ----- -0.421 -0.093 -0.539 0.631 RESID 143 (I): 0.948 ----- 0.783 1.889 -2.123 -0.194 RESID 144 (V): 2.082 ----- -0.041 0.696 -0.003 0.454 RESID 145 (A): -1.385 ----- -0.932 -0.818 -1.195 0.047 RESID 146 (F): -0.758 ----- 2.308 -0.818 -1.131 -0.133 RESID 147 (F): 2.676 ----- -0.444 -1.899 1.383 -0.412 RESID 148 (S): -2.131 ----- 1.073 0.913 -0.280 0.462 RESID 149 (F): 3.125 ----- -1.838 -2.117 -1.167 0.658 RESID 150 (G): -0.209 ----- 0.158 0.217 ----- 0.021 RESID 151 (G): -2.735 ----- -1.585 0.268 ----- 0.307 RESID 152 (A): -0.608 ----- -1.706 -0.579 -1.361 0.074 RESID 153 (L): -1.246 ----- 1.246 -1.119 -1.092 0.147 RESID 154 (C): -0.280 ----- 0.398 -2.480 -0.822 -0.484 RESID 155 (V): -3.576 ----- -2.694 -0.888 -0.103 0.545 RESID 156 (E): 0.735 ----- -1.019 3.177 -1.463 0.097 RESID 157 (S): -2.946 ----- -0.733 0.187 -2.494 -0.239 RESID 158 (V): -0.917 ----- -3.382 1.390 -1.362 -0.132 RESID 159 (D): 1.447 ----- 0.285 0.047 -1.045 -0.143 RESID 160 (K): -2.465 ----- -0.562 -0.317 -2.425 0.117 RESID 161 (E): -5.186 ----- -0.503 -1.308 -3.114 -0.074 RESID 162 (M): 1.070 ----- -0.734 -4.166 -3.376 -0.236 RESID 163 (Q): 1.425 ----- 0.583 0.614 -1.125 0.507 RESID 164 (V): -3.555 ----- -2.213 -2.856 -1.274 -0.119 RESID 165 (L): -2.184 ----- -0.517 -2.413 -2.277 0.018 RESID 166 (V): 1.170 ----- -1.056 1.486 -1.771 -0.504 RESID 167 (S): -5.150 ----- -0.031 -1.720 -1.053 -0.474 RESID 168 (R): 2.179 ----- -2.523 3.215 -1.884 -0.987 RESID 169 (I): -2.403 ----- 0.081 -1.315 -0.752 0.273 RESID 170 (A): -1.670 ----- 0.048 -1.495 -0.993 -0.653 RESID 171 (A): -1.243 ----- 1.368 -0.423 -1.255 0.029 RESID 172 (W): 2.753 ----- 0.785 -2.053 -1.261 1.265 RESID 173 (M): -2.354 ----- -2.137 0.899 -4.107 0.189 RESID 174 (A): 0.208 ----- -0.682 -0.757 -1.378 -0.261 RESID 175 (T): -0.030 ----- -2.078 -0.482 -0.626 0.623 RESID 176 (Y): 0.529 ----- 2.312 1.847 -1.070 0.567 RESID 177 (L): -2.233 ----- -0.181 0.192 -0.755 0.078 RESID 178 (N): 1.041 ----- -0.365 0.064 -0.335 0.251 RESID 179 (D): -4.160 ----- 0.666 -0.806 -2.048 0.643 RESID 180 (H): -3.574 ----- -1.391 -1.010 -2.883 0.551 RESID 181 (L): -5.339 ----- -2.271 -3.948 -0.097 -0.338 RESID 182 (E): 2.607 ----- ----- -0.788 -1.635 -0.048 RESID 184 (W): -0.883 ----- 1.267 5.938 -0.818 -0.796 RESID 185 (I): 2.161 ----- -0.050 0.063 -1.991 -0.110 RESID 186 (Q): 0.098 ----- 2.534 0.076 -1.334 0.301 RESID 187 (E): -0.028 ----- -0.915 0.444 -2.667 0.020 RESID 188 (N): -0.499 ----- -1.044 -0.730 -2.776 -0.889 RESID 189 (G): 0.049 ----- 2.510 0.376 ----- -0.024 RESID 190 (G): -1.613 ----- -1.463 -2.173 ----- -0.983 RESID 191 (W): -3.387 ----- 1.005 -0.493 -0.476 0.300 RESID 192 (D): -1.907 ----- 1.377 0.545 0.034 0.875 RESID 193 (T): 0.747 ----- -1.118 0.837 -0.535 0.226 RESID 194 (F): -0.248 ----- -1.046 0.150 -2.255 -1.332 RESID 195 (V): -2.384 ----- 0.376 -0.294 -0.164 -0.287 RESID 196 (E): 1.823 ----- 0.024 -0.728 -0.421 -0.231 RESID 197 (L): 4.152 ----- 1.870 0.935 0.452 0.316 RESID 198 (Y): -5.405 ----- -0.400 -1.370 -2.868 0.264 RESID 199 (G): 1.988 ----- -1.122 -0.752 ----- -0.012 RESID 200 (N): 0.036 ----- 1.403 -0.224 -2.295 0.299 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 138 Average Difference: 0.785 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.550 ppm Count: 135 Average Difference: 0.098 +/- 1.552 ppm DATA CS_STAT_INFO CA RMS: 1.819 ppm Count: 138 Average Difference: 0.569 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 128 Average Difference: 1.219 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 138 Average Difference: 0.014 +/- 0.560 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 119.495 -3.324 RESID 5 (S): C 174.320 174.320 174.583 -0.263 RESID 5 (S): CA 57.898 57.898 58.801 -0.903 RESID 5 (S): CB 62.533 62.533 63.522 -0.988 RESID 5 (S): H 8.224 8.224 8.672 -0.448 RESID 6 (Q): N 122.369 122.369 119.217 3.152 RESID 6 (Q): C 176.418 176.418 176.274 0.144 RESID 6 (Q): CA 55.900 55.900 56.207 -0.307 RESID 6 (Q): CB 28.810 28.810 27.723 1.087 RESID 6 (Q): H 8.337 8.337 8.680 -0.343 RESID 7 (S): N 116.584 116.584 115.352 1.232 RESID 7 (S): C 175.859 175.859 175.982 -0.123 RESID 7 (S): CA 56.260 56.260 61.181 -4.920 RESID 7 (S): CB 61.916 61.916 62.747 -0.831 RESID 7 (S): H 8.221 8.221 8.836 -0.615 RESID 8 (N): N 119.373 119.373 120.481 -1.108 RESID 8 (N): C 177.259 177.259 177.281 -0.022 RESID 8 (N): CA 53.207 53.207 56.045 -2.838 RESID 8 (N): CB 36.664 36.664 38.231 -1.567 RESID 8 (N): H 8.375 8.375 7.931 0.444 RESID 9 (R): N 119.039 119.039 121.427 -2.388 RESID 9 (R): C 176.977 176.977 178.507 -1.530 RESID 9 (R): CA 58.006 58.006 59.144 -1.138 RESID 9 (R): CB 31.310 31.310 30.219 1.091 RESID 9 (R): H 7.815 7.815 8.606 -0.791 RESID 10 (E): N 117.158 117.158 119.912 -2.754 RESID 10 (E): C 179.475 179.475 179.342 0.133 RESID 10 (E): CA 55.497 55.497 59.342 -3.845 RESID 10 (E): CB 28.993 28.993 29.124 -0.131 RESID 10 (E): H 7.949 7.949 8.451 -0.502 RESID 11 (L): N 119.880 119.880 120.340 -0.460 RESID 11 (L): C 178.096 178.096 178.901 -0.805 RESID 11 (L): CA 57.201 57.201 57.884 -0.683 RESID 11 (L): CB 39.918 39.918 41.477 -1.559 RESID 11 (L): H 7.807 7.807 7.630 0.177 RESID 12 (V): N 117.702 117.702 119.856 -2.154 RESID 12 (V): C 176.377 176.377 178.573 -2.196 RESID 12 (V): CA 67.088 67.088 67.230 -0.142 RESID 12 (V): CB 30.968 30.968 31.239 -0.271 RESID 12 (V): H 7.690 7.690 8.050 -0.360 RESID 13 (V): N 116.258 116.258 115.490 0.768 RESID 13 (V): C 178.416 178.416 177.249 1.167 RESID 13 (V): CA 65.912 65.912 65.885 0.027 RESID 13 (V): CB 28.593 28.593 30.741 -2.148 RESID 13 (V): H 8.225 8.225 8.136 0.089 RESID 14 (D): N 120.362 120.362 122.424 -2.062 RESID 14 (D): C 177.040 177.040 177.830 -0.790 RESID 14 (D): CA 57.978 57.978 57.803 0.175 RESID 14 (D): CB 42.258 42.258 41.101 1.157 RESID 14 (D): H 7.967 7.967 7.817 0.150 RESID 15 (F): N 119.747 119.747 120.299 -0.552 RESID 15 (F): C 177.876 177.876 177.359 0.517 RESID 15 (F): CA 62.475 62.475 61.293 1.182 RESID 15 (F): CB 38.582 38.582 39.233 -0.652 RESID 15 (F): H 8.308 8.308 8.238 0.070 RESID 16 (L): N 116.203 116.203 120.154 -3.951 RESID 16 (L): C 175.618 175.618 178.432 -2.814 RESID 16 (L): CA 57.578 57.578 58.385 -0.807 RESID 16 (L): CB 40.340 40.340 41.813 -1.473 RESID 16 (L): H 8.718 8.718 8.019 0.699 RESID 17 (S): N 113.607 113.607 115.332 -1.725 RESID 17 (S): C 176.980 176.980 176.423 0.557 RESID 17 (S): CA 62.150 62.150 62.339 -0.189 RESID 17 (S): CB 60.854 60.854 62.899 -2.045 RESID 17 (S): H 8.338 8.338 8.328 0.010 RESID 18 (Y): N 124.591 124.591 122.554 2.037 RESID 18 (Y): C 177.996 177.996 176.855 1.141 RESID 18 (Y): CA 59.279 59.279 61.052 -1.773 RESID 18 (Y): CB 36.345 36.345 38.462 -2.117 RESID 18 (Y): H 8.228 8.228 8.207 0.021 RESID 19 (K): N 119.761 119.761 118.128 1.633 RESID 19 (K): C 179.841 179.841 178.330 1.511 RESID 19 (K): CA 56.083 56.083 57.534 -1.451 RESID 19 (K): CB 28.650 28.650 32.454 -3.804 RESID 19 (K): H 8.230 8.230 7.434 0.796 RESID 20 (L): N 118.077 118.077 119.639 -1.562 RESID 20 (L): C 179.654 179.654 177.172 2.482 RESID 20 (L): CA 57.978 57.978 56.847 1.131 RESID 20 (L): CB 39.438 39.438 41.854 -2.416 RESID 20 (L): H 8.534 8.534 8.128 0.406 RESID 21 (S): N 117.073 117.073 111.104 5.969 RESID 21 (S): C 178.204 178.204 173.933 4.271 RESID 21 (S): CA 60.375 60.375 57.774 2.601 RESID 21 (S): CB 61.836 61.836 62.045 -0.209 RESID 21 (S): H 8.239 8.239 7.346 0.893 RESID 22 (Q): N 122.767 122.767 121.368 1.399 RESID 22 (Q): C 176.997 176.997 176.480 0.517 RESID 22 (Q): CA 57.578 57.578 57.465 0.112 RESID 22 (Q): CB 27.132 27.132 29.386 -2.254 RESID 22 (Q): H 7.632 7.632 7.516 0.116 RESID 23 (K): N 116.016 116.016 117.768 -1.752 RESID 23 (K): C 175.419 175.419 174.832 0.587 RESID 23 (K): CA 52.943 52.943 56.282 -3.339 RESID 23 (K): CB 31.048 31.048 34.262 -3.214 RESID 23 (K): H 7.167 7.167 8.228 -1.061 RESID 24 (G): N 105.329 105.329 111.924 -6.595 RESID 24 (G): C 173.680 173.680 172.734 0.946 RESID 24 (G): CA 44.313 44.313 44.970 -0.657 RESID 24 (G): H 7.504 7.504 8.371 -0.867 RESID 25 (Y): N 119.528 119.528 114.434 5.094 RESID 25 (Y): C 174.779 174.779 174.142 0.637 RESID 25 (Y): CA 57.761 57.761 54.285 3.476 RESID 25 (Y): CB 39.301 39.301 38.268 1.033 RESID 25 (Y): H 7.817 7.817 7.061 0.756 RESID 26 (S): N 115.815 115.815 121.877 -6.062 RESID 26 (S): C 173.860 173.860 175.806 -1.946 RESID 26 (S): CA 56.083 56.083 57.192 -1.109 RESID 26 (S): CB 63.275 63.275 63.517 -0.242 RESID 26 (S): H 8.475 8.475 8.153 0.322 RESID 27 (W): N 126.476 126.476 121.714 4.762 RESID 27 (W): C 174.141 174.141 177.270 -3.129 RESID 27 (W): CA 58.400 58.400 58.626 -0.226 RESID 27 (W): CB 29.210 29.210 29.065 0.145 RESID 27 (W): H 8.720 8.720 7.716 1.004 RESID 28 (S): N 114.011 114.011 114.514 -0.503 RESID 28 (S): C 172.859 172.859 175.605 -2.746 RESID 28 (S): CA 66.186 66.186 60.482 5.704 RESID 28 (S): CB 61.996 61.996 62.438 -0.442 RESID 28 (S): H 8.034 8.034 7.747 0.287 RESID 29 (Q): N 120.138 120.138 120.160 -0.022 RESID 29 (Q): C 177.250 177.250 177.028 0.222 RESID 29 (Q): CA 55.170 55.170 57.996 -2.826 RESID 29 (Q): CB 28.339 28.339 29.063 -0.724 RESID 29 (Q): H 7.323 7.323 7.396 -0.073 RESID 30 (F): N 113.775 113.775 119.005 -5.230 RESID 30 (F): C 176.814 176.814 176.985 -0.171 RESID 30 (F): CA 56.163 56.163 59.753 -3.590 RESID 30 (F): CB 37.840 37.840 39.443 -1.603 RESID 30 (F): H 6.778 6.778 7.438 -0.660 RESID 87 (A): N 124.732 124.732 124.554 0.178 RESID 87 (A): C 175.941 175.941 176.692 -0.751 RESID 87 (A): CA 49.850 49.850 52.065 -2.215 RESID 87 (A): CB 17.566 17.566 19.508 -1.942 RESID 87 (A): H 8.079 8.079 8.903 -0.824 RESID 88 (A): N 121.664 121.664 120.867 0.797 RESID 88 (A): C 177.523 177.523 177.616 -0.093 RESID 88 (A): CA 56.151 56.151 52.312 3.840 RESID 88 (A): CB 17.463 17.463 17.095 0.368 RESID 88 (A): H 7.951 7.951 7.693 0.258 RESID 89 (V): N 119.415 119.415 118.738 0.677 RESID 89 (V): C 176.857 176.857 176.602 0.255 RESID 89 (V): CA 61.836 61.836 65.992 -4.156 RESID 89 (V): CB 31.071 31.071 31.531 -0.460 RESID 89 (V): H 8.161 8.161 8.189 -0.028 RESID 90 (K): N 121.221 121.221 119.573 1.648 RESID 90 (K): C 175.559 175.559 178.201 -2.642 RESID 90 (K): CA 56.083 56.083 59.623 -3.540 RESID 90 (K): CB 28.913 28.913 31.724 -2.811 RESID 90 (K): H 8.529 8.529 8.342 0.187 RESID 91 (Q): N 115.879 115.879 119.051 -3.172 RESID 91 (Q): C 176.950 176.950 178.060 -1.110 RESID 91 (Q): CA 57.921 57.921 58.537 -0.616 RESID 91 (Q): CB 27.235 27.235 27.887 -0.651 RESID 91 (Q): H 7.973 7.973 7.884 0.089 RESID 92 (A): N 119.538 119.538 123.079 -3.541 RESID 92 (A): C 179.537 179.537 179.757 -0.220 RESID 92 (A): CA 54.245 54.245 55.196 -0.951 RESID 92 (A): CB 16.767 16.767 18.103 -1.336 RESID 92 (A): H 7.661 7.661 8.072 -0.411 RESID 93 (L): N 120.236 120.236 118.944 1.292 RESID 93 (L): C 179.075 179.075 179.258 -0.183 RESID 93 (L): CA 57.787 57.787 57.419 0.368 RESID 93 (L): CB 40.557 40.557 40.472 0.085 RESID 93 (L): H 8.544 8.544 8.339 0.205 RESID 94 (R): N 118.361 118.361 120.132 -1.771 RESID 94 (R): C 178.396 178.396 178.475 -0.079 RESID 94 (R): CA 59.736 59.736 59.518 0.218 RESID 94 (R): CB 28.091 28.091 29.662 -1.571 RESID 94 (R): H 8.057 8.057 7.983 0.074 RESID 95 (E): N 115.851 115.851 119.276 -3.425 RESID 95 (E): C 179.794 179.794 179.183 0.611 RESID 95 (E): CA 58.217 58.217 59.671 -1.454 RESID 95 (E): CB 28.091 28.091 29.339 -1.248 RESID 95 (E): H 7.737 7.737 8.162 -0.425 RESID 96 (A): N 122.958 122.958 120.903 2.055 RESID 96 (A): C 181.313 181.313 180.081 1.232 RESID 96 (A): CA 54.302 54.302 54.980 -0.678 RESID 96 (A): CB 17.703 17.703 18.456 -0.753 RESID 96 (A): H 8.824 8.824 8.056 0.768 RESID 97 (G): N 108.363 108.363 107.210 1.153 RESID 97 (G): C 178.177 178.177 176.259 1.918 RESID 97 (G): CA 45.991 45.991 47.277 -1.286 RESID 97 (G): H 9.088 9.088 8.210 0.878 RESID 98 (D): N 122.197 122.197 122.074 0.123 RESID 98 (D): C 178.715 178.715 178.642 0.073 RESID 98 (D): CA 57.019 57.019 57.625 -0.606 RESID 98 (D): CB 38.479 38.479 41.129 -2.650 RESID 98 (D): H 8.102 8.102 8.459 -0.357 RESID 99 (E): N 120.103 120.103 118.998 1.105 RESID 99 (E): C 179.513 179.513 178.850 0.663 RESID 99 (E): CA 53.752 53.752 59.207 -5.455 RESID 99 (E): CB 28.491 28.491 29.749 -1.258 RESID 99 (E): H 8.115 8.115 7.843 0.272 RESID 100 (F): N 120.218 120.218 118.485 1.733 RESID 100 (F): C 178.618 178.618 178.395 0.223 RESID 100 (F): CA 57.460 57.460 61.099 -3.639 RESID 100 (F): CB 40.336 40.336 39.916 0.420 RESID 100 (F): H 8.535 8.535 7.996 0.539 RESID 101 (E): N 117.531 117.531 121.894 -4.363 RESID 101 (E): C 177.339 177.339 178.907 -1.568 RESID 101 (E): CA 57.601 57.601 60.182 -2.581 RESID 101 (E): CB 28.593 28.593 29.898 -1.305 RESID 101 (E): H 8.032 8.032 8.732 -0.700 RESID 102 (L): N 116.641 116.641 115.886 0.755 RESID 102 (L): CA 56.588 56.588 57.808 -1.220 RESID 102 (L): CB 40.773 40.773 41.558 -0.785 RESID 102 (L): H 7.369 7.369 7.831 -0.462 RESID 103 (R): N 115.854 115.854 118.319 -2.465 RESID 103 (R): C 177.605 177.605 177.580 0.025 RESID 103 (R): CA 58.987 58.987 58.199 0.788 RESID 103 (R): CB 31.150 31.150 31.178 -0.028 RESID 103 (R): H 7.472 7.472 7.771 -0.299 RESID 104 (Y): N 119.078 119.078 119.507 -0.429 RESID 104 (Y): C 174.962 174.962 176.983 -2.021 RESID 104 (Y): CA 60.841 60.841 60.703 0.138 RESID 104 (Y): CB 36.628 36.628 39.276 -2.648 RESID 104 (Y): H 7.904 7.904 8.053 -0.149 RESID 105 (R): N 119.378 119.378 119.177 0.201 RESID 105 (R): C 178.395 178.395 177.015 1.380 RESID 105 (R): CA 57.921 57.921 57.006 0.915 RESID 105 (R): CB 27.794 27.794 29.095 -1.301 RESID 105 (R): H 7.195 7.195 8.585 -1.390 RESID 106 (R): N 118.875 118.875 119.854 -0.979 RESID 106 (R): C 177.257 177.257 176.135 1.122 RESID 106 (R): CA 56.915 56.915 55.484 1.431 RESID 106 (R): CB 27.554 27.554 30.359 -2.805 RESID 106 (R): H 8.452 8.452 7.803 0.649 RESID 107 (A): N 121.864 121.864 121.253 0.611 RESID 107 (A): C 175.701 175.701 176.401 -0.700 RESID 107 (A): CA 54.644 54.644 53.666 0.978 RESID 107 (A): CB 17.063 17.063 17.246 -0.183 RESID 107 (A): H 7.839 7.839 7.828 0.011 RESID 108 (F): N 121.984 121.984 116.769 5.215 RESID 108 (F): C 174.982 174.982 174.579 0.403 RESID 108 (F): CA 57.042 57.042 57.164 -0.122 RESID 108 (F): CB 39.838 39.838 39.209 0.629 RESID 108 (F): H 8.392 8.392 8.018 0.374 RESID 109 (S): N 114.585 114.585 116.698 -2.113 RESID 109 (S): C 175.421 175.421 175.206 0.215 RESID 109 (S): CA 55.044 55.044 56.530 -1.486 RESID 109 (S): CB 63.241 63.241 65.529 -2.288 RESID 109 (S): H 7.810 7.810 7.940 -0.130 RESID 110 (D): N 119.725 119.725 122.759 -3.034 RESID 110 (D): C 178.196 178.196 178.837 -0.641 RESID 110 (D): CA 55.980 55.980 57.938 -1.958 RESID 110 (D): CB 37.840 37.840 40.885 -3.045 RESID 110 (D): H 8.380 8.380 8.764 -0.384 RESID 111 (L): N 120.827 120.827 120.505 0.322 RESID 111 (L): C 178.804 178.804 178.619 0.185 RESID 111 (L): CA 57.099 57.099 58.511 -1.412 RESID 111 (L): CB 40.797 40.797 41.516 -0.719 RESID 111 (L): H 7.783 7.783 8.780 -0.997 RESID 112 (T): N 109.101 109.101 112.815 -3.714 RESID 112 (T): C 177.157 177.157 177.423 -0.266 RESID 112 (T): CA 64.690 64.690 66.199 -1.509 RESID 112 (T): CB 67.407 67.407 68.305 -0.898 RESID 112 (T): H 8.331 8.331 7.946 0.385 RESID 113 (S): N 115.811 115.811 117.922 -2.111 RESID 113 (S): C 175.319 175.319 176.228 -0.909 RESID 113 (S): CA 59.736 59.736 60.935 -1.199 RESID 113 (S): CB 62.213 62.213 62.992 -0.779 RESID 113 (S): H 7.645 7.645 7.825 -0.180 RESID 114 (Q): N 118.421 118.421 122.394 -3.973 RESID 114 (Q): C 175.978 175.978 177.468 -1.490 RESID 114 (Q): CA 56.459 56.459 58.231 -1.772 RESID 114 (Q): CB 28.011 28.011 28.502 -0.491 RESID 114 (Q): H 7.614 7.614 8.097 -0.483 RESID 115 (L): N 118.236 118.236 118.025 0.211 RESID 115 (L): C 176.198 176.198 177.231 -1.033 RESID 115 (L): CA 54.804 54.804 55.881 -1.077 RESID 115 (L): CB 42.555 42.555 42.732 -0.177 RESID 115 (L): H 7.383 7.383 8.058 -0.675 RESID 116 (H): N 119.694 119.694 117.576 2.118 RESID 116 (H): C 174.122 174.122 174.374 -0.252 RESID 116 (H): CA 56.379 56.379 57.081 -0.702 RESID 116 (H): CB 28.251 28.251 29.241 -0.991 RESID 116 (H): H 8.158 8.158 8.152 0.006 RESID 117 (I): N 122.347 122.347 114.540 7.807 RESID 117 (I): C 176.377 176.377 175.427 0.950 RESID 117 (I): CA 60.717 60.717 61.941 -1.224 RESID 117 (I): CB 37.224 37.224 35.424 1.800 RESID 117 (I): H 8.658 8.658 8.144 0.514 RESID 118 (T): N 115.798 115.798 118.303 -2.505 RESID 118 (T): CA 57.921 57.921 59.731 -1.810 RESID 118 (T): CB 63.434 63.434 68.621 -5.187 RESID 118 (T): H 8.227 8.227 8.120 0.107 RESID 120 (G): N 109.574 109.574 108.077 1.497 RESID 120 (G): C 180.495 180.495 173.421 7.074 RESID 120 (G): CA 44.393 44.393 45.821 -1.427 RESID 120 (G): H 8.429 8.429 8.023 0.406 RESID 121 (T): N 113.419 113.419 115.037 -1.618 RESID 121 (T): C 178.096 178.096 174.691 3.405 RESID 121 (T): CA 62.041 62.041 62.246 -0.205 RESID 121 (T): CB 63.994 63.994 66.919 -2.925 RESID 121 (T): H 7.774 7.774 8.420 -0.646 RESID 122 (A): N 121.876 121.876 123.537 -1.661 RESID 122 (A): C 177.397 177.397 176.657 0.740 RESID 122 (A): CA 52.624 52.624 53.318 -0.694 RESID 122 (A): CB 18.525 18.525 20.735 -2.210 RESID 122 (A): H 7.944 7.944 7.960 -0.016 RESID 123 (Y): N 120.931 120.931 113.255 7.676 RESID 123 (Y): C 176.060 176.060 176.762 -0.702 RESID 123 (Y): CA 60.055 60.055 58.822 1.233 RESID 123 (Y): CB 36.482 36.482 38.076 -1.594 RESID 123 (Y): H 8.748 8.748 7.821 0.927 RESID 124 (Q): N 115.002 115.002 121.646 -6.644 RESID 124 (Q): C 178.098 178.098 178.314 -0.216 RESID 124 (Q): CA 58.640 58.640 59.262 -0.622 RESID 124 (Q): CB 26.516 26.516 28.404 -1.888 RESID 124 (Q): H 8.454 8.454 7.462 0.992 RESID 125 (S): N 114.135 114.135 115.365 -1.230 RESID 125 (S): C 179.557 179.557 176.087 3.470 RESID 125 (S): CA 61.357 61.357 61.365 -0.008 RESID 125 (S): CB 61.357 61.357 62.726 -1.369 RESID 125 (S): H 7.283 7.283 7.603 -0.320 RESID 126 (F): N 113.327 113.327 123.856 -10.529 RESID 126 (F): C 174.879 174.879 176.827 -1.948 RESID 126 (F): CA 61.117 61.117 60.652 0.465 RESID 126 (F): CB 37.703 37.703 38.989 -1.286 RESID 126 (F): H 6.606 6.606 7.926 -1.320 RESID 127 (E): N 119.398 119.398 118.920 0.478 RESID 127 (E): C 176.857 176.857 178.785 -1.928 RESID 127 (E): CA 58.058 58.058 59.838 -1.780 RESID 127 (E): CB 28.890 28.890 29.294 -0.404 RESID 127 (E): H 8.546 8.546 8.166 0.380 RESID 128 (Q): N 114.754 114.754 119.470 -4.716 RESID 128 (Q): C 178.356 178.356 178.585 -0.229 RESID 128 (Q): CA 58.080 58.080 58.551 -0.471 RESID 128 (Q): CB 26.995 26.995 28.443 -1.448 RESID 128 (Q): H 7.525 7.525 7.852 -0.327 RESID 129 (V): N 118.194 118.194 119.530 -1.336 RESID 129 (V): C 177.756 177.756 178.737 -0.981 RESID 129 (V): CA 65.090 65.090 66.326 -1.236 RESID 129 (V): CB 30.249 30.249 31.265 -1.016 RESID 129 (V): H 7.036 7.036 7.877 -0.841 RESID 130 (V): N 119.459 119.459 119.653 -0.194 RESID 130 (V): C 177.714 177.714 177.513 0.201 RESID 130 (V): CA 65.409 65.409 66.019 -0.610 RESID 130 (V): CB 29.472 29.472 30.181 -0.709 RESID 130 (V): H 7.831 7.831 8.215 -0.384 RESID 131 (N): N 117.212 117.212 117.313 -0.101 RESID 131 (N): C 178.775 178.775 177.314 1.461 RESID 131 (N): CA 54.644 54.644 56.571 -1.927 RESID 131 (N): CB 36.265 36.265 38.504 -2.239 RESID 131 (N): H 8.374 8.374 8.371 0.003 RESID 132 (E): N 118.393 118.393 119.448 -1.055 RESID 132 (E): C 179.097 179.097 178.106 0.991 RESID 132 (E): CA 57.978 57.978 58.640 -0.662 RESID 132 (E): CB 27.372 27.372 29.403 -2.031 RESID 132 (E): H 7.226 7.226 7.569 -0.343 RESID 133 (L): N 120.835 120.835 118.960 1.875 RESID 133 (L): C 178.016 178.016 177.864 0.152 RESID 133 (L): CA 56.802 56.802 57.202 -0.400 RESID 133 (L): CB 39.781 39.781 41.782 -2.001 RESID 133 (L): H 7.467 7.467 7.394 0.073 RESID 134 (F): N 112.847 112.847 117.767 -4.920 RESID 134 (F): C 176.258 176.258 177.475 -1.217 RESID 134 (F): CA 56.539 56.539 59.654 -3.115 RESID 134 (F): CB 37.863 37.863 38.070 -0.207 RESID 134 (F): H 6.926 6.926 7.218 -0.292 RESID 135 (R): N 123.664 123.664 117.409 6.255 RESID 135 (R): C 176.957 176.957 176.089 0.868 RESID 135 (R): CA 58.937 58.937 57.795 1.141 RESID 135 (R): CB 28.011 28.011 30.302 -2.291 RESID 135 (R): H 7.144 7.144 7.819 -0.675 RESID 136 (D): N 116.448 116.448 116.033 0.415 RESID 136 (D): C 175.339 175.339 176.841 -1.502 RESID 136 (D): CA 53.343 53.343 54.284 -0.941 RESID 136 (D): CB 39.598 39.598 44.452 -4.854 RESID 136 (D): H 8.607 8.607 7.547 1.060 RESID 137 (G): N 108.506 108.506 109.502 -0.996 RESID 137 (G): C 172.324 172.324 173.890 -1.566 RESID 137 (G): CA 42.795 42.795 44.865 -2.070 RESID 137 (G): H 7.468 7.468 8.427 -0.959 RESID 138 (V): N 120.519 120.519 124.785 -4.266 RESID 138 (V): C 174.160 174.160 174.871 -0.711 RESID 138 (V): CA 61.893 61.893 62.269 -0.376 RESID 138 (V): CB 30.808 30.808 29.750 1.058 RESID 138 (V): H 8.181 8.181 8.433 -0.252 RESID 139 (N): N 115.573 115.573 123.888 -8.315 RESID 139 (N): C 174.959 174.959 175.450 -0.491 RESID 139 (N): CA 51.025 51.025 52.496 -1.471 RESID 139 (N): CB 38.639 38.639 40.743 -2.104 RESID 139 (N): H 6.261 6.261 7.601 -1.340 RESID 140 (W): N 118.231 118.231 126.208 -7.977 RESID 140 (W): C 177.976 177.976 177.720 0.256 RESID 140 (W): CA 60.135 60.135 59.336 0.799 RESID 140 (W): CB 29.609 29.609 30.128 -0.519 RESID 140 (W): H 8.413 8.413 8.842 -0.429 RESID 141 (G): N 106.238 106.238 106.514 -0.276 RESID 141 (G): C 177.297 177.297 175.919 1.378 RESID 141 (G): CA 46.471 46.471 46.880 -0.409 RESID 141 (G): H 8.494 8.494 8.795 -0.301 RESID 142 (R): N 121.156 121.156 121.744 -0.588 RESID 142 (R): C 177.457 177.457 178.139 -0.682 RESID 142 (R): CA 57.498 57.498 57.586 -0.088 RESID 142 (R): CB 29.609 29.609 29.998 -0.389 RESID 142 (R): H 8.104 8.104 7.320 0.784 RESID 143 (I): N 120.888 120.888 120.548 0.340 RESID 143 (I): C 177.756 177.756 177.427 0.329 RESID 143 (I): CA 65.889 65.889 64.350 1.539 RESID 143 (I): CB 35.603 35.603 37.871 -2.268 RESID 143 (I): H 7.696 7.696 7.669 0.027 RESID 144 (V): N 120.958 120.958 119.270 1.688 RESID 144 (V): C 177.557 177.557 177.637 -0.080 RESID 144 (V): CA 67.088 67.088 66.831 0.257 RESID 144 (V): CB 30.089 30.089 30.086 0.003 RESID 144 (V): H 8.229 8.229 7.556 0.673 RESID 145 (A): N 121.229 121.229 122.652 -1.423 RESID 145 (A): C 177.999 177.999 178.890 -0.891 RESID 145 (A): CA 54.062 54.062 54.908 -0.847 RESID 145 (A): CB 16.983 16.983 18.125 -1.142 RESID 145 (A): H 7.579 7.579 7.477 0.102 RESID 146 (F): N 119.338 119.338 120.001 -0.663 RESID 146 (F): C 179.432 179.432 177.098 2.334 RESID 146 (F): CA 61.169 61.169 61.917 -0.748 RESID 146 (F): CB 37.863 37.863 39.069 -1.206 RESID 146 (F): H 7.985 7.985 8.233 -0.248 RESID 147 (F): N 119.900 119.900 117.651 2.249 RESID 147 (F): C 177.399 177.399 177.687 -0.288 RESID 147 (F): CA 59.119 59.119 62.340 -3.220 RESID 147 (F): CB 39.438 39.438 38.353 1.085 RESID 147 (F): H 7.824 7.824 8.469 -0.645 RESID 148 (S): N 114.725 114.725 116.441 -1.716 RESID 148 (S): C 177.357 177.357 176.311 1.046 RESID 148 (S): CA 63.115 63.115 62.242 0.873 RESID 148 (S): CB 61.893 61.893 62.435 -0.542 RESID 148 (S): H 8.423 8.423 7.946 0.477 RESID 149 (F): N 124.361 124.361 121.307 3.054 RESID 149 (F): C 176.338 176.338 178.142 -1.804 RESID 149 (F): CA 59.336 59.336 60.710 -1.374 RESID 149 (F): CB 37.281 37.281 38.226 -0.945 RESID 149 (F): H 9.097 9.097 8.123 0.974 RESID 150 (G): N 105.935 105.935 106.117 -0.182 RESID 150 (G): C 176.398 176.398 176.198 0.200 RESID 150 (G): CA 47.030 47.030 46.701 0.329 RESID 150 (G): H 7.937 7.937 7.958 -0.021 RESID 151 (G): N 107.449 107.449 109.915 -2.466 RESID 151 (G): C 174.300 174.300 175.527 -1.227 RESID 151 (G): CA 46.950 46.950 46.711 0.239 RESID 151 (G): H 8.803 8.803 8.468 0.335 RESID 152 (A): N 124.384 124.384 123.989 0.395 RESID 152 (A): C 177.636 177.636 179.446 -1.810 RESID 152 (A): CA 54.142 54.142 54.539 -0.397 RESID 152 (A): CB 17.063 17.063 18.471 -1.408 RESID 152 (A): H 8.232 8.232 8.016 0.216 RESID 153 (L): N 118.871 118.871 119.937 -1.066 RESID 153 (L): C 179.937 179.937 178.590 1.347 RESID 153 (L): CA 56.588 56.588 57.373 -0.785 RESID 153 (L): CB 40.660 40.660 41.700 -1.040 RESID 153 (L): H 8.159 8.159 7.662 0.497 RESID 154 (C): N 118.554 118.554 118.005 0.549 RESID 154 (C): C 177.332 177.332 176.662 0.670 RESID 154 (C): CA 60.296 60.296 63.082 -2.786 RESID 154 (C): CB 25.237 25.237 27.345 -2.108 RESID 154 (C): H 8.049 8.049 8.452 -0.403 RESID 155 (V): N 118.474 118.474 121.595 -3.121 RESID 155 (V): C 175.723 175.723 178.510 -2.787 RESID 155 (V): CA 66.129 66.129 66.746 -0.617 RESID 155 (V): CB 30.728 30.728 30.894 -0.166 RESID 155 (V): H 8.016 8.016 7.545 0.471 RESID 156 (E): N 119.114 119.114 118.486 0.628 RESID 156 (E): C 178.036 178.036 179.078 -1.042 RESID 156 (E): CA 61.278 61.278 58.313 2.965 RESID 156 (E): CB 27.452 27.452 28.906 -1.454 RESID 156 (E): H 8.025 8.025 7.905 0.120 RESID 157 (S): N 113.391 113.391 116.552 -3.161 RESID 157 (S): C 175.299 175.299 176.247 -0.948 RESID 157 (S): CA 62.373 62.373 62.385 -0.012 RESID 157 (S): CB 60.854 60.854 63.242 -2.388 RESID 157 (S): H 7.629 7.629 7.977 -0.348 RESID 158 (V): N 120.493 120.493 121.328 -0.835 RESID 158 (V): C 173.977 173.977 177.587 -3.610 RESID 158 (V): CA 65.729 65.729 64.605 1.124 RESID 158 (V): CB 29.609 29.609 30.987 -1.378 RESID 158 (V): H 7.374 7.374 7.624 -0.250 RESID 159 (D): N 123.215 123.215 121.825 1.390 RESID 159 (D): C 177.696 177.696 177.653 0.043 RESID 159 (D): CA 56.619 56.619 56.702 -0.083 RESID 159 (D): CB 39.918 39.918 40.972 -1.054 RESID 159 (D): H 8.309 8.309 8.423 -0.114 RESID 160 (K): N 115.648 115.648 117.931 -2.283 RESID 160 (K): C 174.839 174.839 175.504 -0.665 RESID 160 (K): CA 55.101 55.101 55.703 -0.602 RESID 160 (K): CB 30.488 30.488 33.036 -2.548 RESID 160 (K): H 7.541 7.541 7.486 0.055 RESID 161 (E): N 113.911 113.911 118.709 -4.798 RESID 161 (E): C 175.781 175.781 176.566 -0.785 RESID 161 (E): CA 56.779 56.779 58.109 -1.330 RESID 161 (E): CB 25.054 25.054 28.145 -3.091 RESID 161 (E): H 7.842 7.842 7.961 -0.119 RESID 162 (M): N 118.882 118.882 116.652 2.230 RESID 162 (M): C 176.597 176.597 177.072 -0.475 RESID 162 (M): CA 52.646 52.646 56.672 -4.026 RESID 162 (M): CB 30.488 30.488 33.666 -3.178 RESID 162 (M): H 8.420 8.420 8.823 -0.403 RESID 163 (Q): N 119.366 119.366 117.303 2.063 RESID 163 (Q): C 177.397 177.397 177.050 0.347 RESID 163 (Q): CA 59.176 59.176 58.466 0.710 RESID 163 (Q): CB 26.093 26.093 26.918 -0.825 RESID 163 (Q): H 8.615 8.615 8.164 0.451 RESID 164 (V): N 116.957 116.957 120.433 -3.476 RESID 164 (V): C 175.459 175.459 177.550 -2.091 RESID 164 (V): CA 62.852 62.852 65.570 -2.718 RESID 164 (V): CB 30.089 30.089 31.504 -1.415 RESID 164 (V): H 7.938 7.938 7.942 -0.004 RESID 165 (L): N 117.124 117.124 119.370 -2.246 RESID 165 (L): C 177.714 177.714 178.456 -0.742 RESID 165 (L): CA 55.683 55.683 58.214 -2.531 RESID 165 (L): CB 39.678 39.678 41.896 -2.218 RESID 165 (L): H 7.741 7.741 7.500 0.241 RESID 166 (V): N 119.434 119.434 117.934 1.500 RESID 166 (V): C 176.817 176.817 177.936 -1.119 RESID 166 (V): CA 66.848 66.848 65.237 1.611 RESID 166 (V): CB 29.370 29.370 31.126 -1.756 RESID 166 (V): H 7.342 7.342 7.809 -0.467 RESID 167 (S): N 110.775 110.775 116.134 -5.359 RESID 167 (S): C 176.737 176.737 176.439 0.298 RESID 167 (S): CA 60.215 60.215 61.799 -1.584 RESID 167 (S): CB 61.654 61.654 62.734 -1.080 RESID 167 (S): H 8.099 8.099 8.279 -0.180 RESID 168 (R): N 122.916 122.916 119.951 2.965 RESID 168 (R): C 175.439 175.439 177.744 -2.305 RESID 168 (R): CA 60.615 60.615 56.799 3.816 RESID 168 (R): CB 28.011 28.011 30.249 -2.238 RESID 168 (R): H 6.596 6.596 7.618 -1.022 RESID 169 (I): N 118.335 118.335 121.146 -2.811 RESID 169 (I): C 177.779 177.779 177.650 0.129 RESID 169 (I): CA 64.131 64.131 65.663 -1.532 RESID 169 (I): CB 36.961 36.961 37.729 -0.768 RESID 169 (I): H 7.928 7.928 7.794 0.134 RESID 170 (A): N 119.271 119.271 121.043 -1.772 RESID 170 (A): C 179.195 179.195 179.124 0.071 RESID 170 (A): CA 53.902 53.902 55.479 -1.577 RESID 170 (A): CB 16.824 16.824 17.842 -1.018 RESID 170 (A): H 7.672 7.672 8.138 -0.466 RESID 171 (A): N 120.393 120.393 121.934 -1.541 RESID 171 (A): C 180.833 180.833 179.570 1.263 RESID 171 (A): CA 54.142 54.142 54.601 -0.459 RESID 171 (A): CB 16.504 16.504 17.755 -1.251 RESID 171 (A): H 7.258 7.258 7.501 -0.243 RESID 172 (W): N 121.501 121.501 118.682 2.819 RESID 172 (W): C 179.350 179.350 178.518 0.832 RESID 172 (W): CA 57.019 57.019 59.154 -2.135 RESID 172 (W): CB 27.292 27.292 28.703 -1.411 RESID 172 (W): H 8.936 8.936 7.924 1.012 RESID 173 (M): N 117.211 117.211 119.557 -2.346 RESID 173 (M): C 176.158 176.158 178.246 -2.088 RESID 173 (M): CA 60.238 60.238 59.354 0.884 RESID 173 (M): CB 28.833 28.833 32.898 -4.065 RESID 173 (M): H 8.885 8.885 8.593 0.292 RESID 174 (A): N 120.901 120.901 120.882 0.019 RESID 174 (A): C 178.875 178.875 179.547 -0.672 RESID 174 (A): CA 54.861 54.861 55.601 -0.740 RESID 174 (A): CB 16.687 16.687 18.035 -1.348 RESID 174 (A): H 8.206 8.206 8.401 -0.195 RESID 175 (T): N 116.591 116.591 117.235 -0.644 RESID 175 (T): C 174.782 174.782 176.737 -1.955 RESID 175 (T): CA 66.209 66.209 66.907 -0.698 RESID 175 (T): CB 68.046 68.046 68.654 -0.608 RESID 175 (T): H 8.530 8.530 7.916 0.614 RESID 176 (Y): N 123.375 123.375 123.102 0.273 RESID 176 (Y): C 179.255 179.255 177.157 2.098 RESID 176 (Y): CA 62.373 62.373 60.161 2.212 RESID 176 (Y): CB 37.863 37.863 38.588 -0.725 RESID 176 (Y): H 8.822 8.822 8.515 0.307 RESID 177 (L): N 119.511 119.511 121.268 -1.757 RESID 177 (L): C 177.979 177.979 178.363 -0.384 RESID 177 (L): CA 58.457 58.457 58.490 -0.033 RESID 177 (L): CB 41.276 41.276 41.901 -0.625 RESID 177 (L): H 8.759 8.759 8.697 0.062 RESID 178 (N): N 117.233 117.233 116.405 0.828 RESID 178 (N): C 176.021 176.021 176.721 -0.700 RESID 178 (N): CA 55.843 55.843 55.990 -0.147 RESID 178 (N): CB 38.103 38.103 38.463 -0.360 RESID 178 (N): H 8.333 8.333 7.964 0.369 RESID 179 (D): N 115.264 115.264 119.276 -4.012 RESID 179 (D): C 177.557 177.557 176.945 0.612 RESID 179 (D): CA 55.900 55.900 56.655 -0.755 RESID 179 (D): CB 39.279 39.279 41.423 -2.144 RESID 179 (D): H 8.451 8.451 7.881 0.570 RESID 180 (H): N 111.728 111.728 114.608 -2.880 RESID 180 (H): C 175.479 175.479 176.873 -1.394 RESID 180 (H): CA 55.421 55.421 56.182 -0.761 RESID 180 (H): CB 29.609 29.609 32.274 -2.665 RESID 180 (H): H 8.073 8.073 7.779 0.294 RESID 181 (L): N 116.833 116.833 122.269 -5.436 RESID 181 (L): C 176.160 176.160 178.393 -2.233 RESID 181 (L): CA 55.021 55.021 58.596 -3.575 RESID 181 (L): CB 41.756 41.756 41.809 -0.053 RESID 181 (L): H 7.183 7.183 7.667 -0.484 RESID 182 (E): N 121.364 121.364 118.827 2.537 RESID 182 (E): CA 61.014 61.014 61.760 -0.746 RESID 182 (E): CB 25.956 25.956 27.606 -1.650 RESID 182 (E): H 8.596 8.596 8.667 -0.071 RESID 184 (W): N 117.804 117.804 118.554 -0.750 RESID 184 (W): C 179.217 179.217 177.825 1.392 RESID 184 (W): CA 65.672 65.672 59.343 6.329 RESID 184 (W): CB 29.073 29.073 29.972 -0.899 RESID 184 (W): H 7.070 7.070 7.583 -0.513 RESID 185 (I): N 121.825 121.825 119.157 2.668 RESID 185 (I): C 178.655 178.655 177.129 1.526 RESID 185 (I): CA 65.272 65.272 64.735 0.537 RESID 185 (I): CB 35.945 35.945 37.710 -1.765 RESID 185 (I): H 8.396 8.396 7.949 0.447 RESID 186 (Q): N 116.489 116.489 115.076 1.413 RESID 186 (Q): C 179.035 179.035 176.335 2.700 RESID 186 (Q): CA 57.818 57.818 56.613 1.205 RESID 186 (Q): CB 26.813 26.813 28.944 -2.131 RESID 186 (Q): H 8.374 8.374 7.624 0.750 RESID 187 (E): N 118.764 118.764 119.732 -0.968 RESID 187 (E): C 176.458 176.458 177.361 -0.903 RESID 187 (E): CA 57.019 57.019 57.278 -0.259 RESID 187 (E): CB 28.411 28.411 30.267 -1.856 RESID 187 (E): H 7.515 7.515 7.545 -0.030 RESID 188 (N): N 116.561 116.561 115.981 0.580 RESID 188 (N): C 173.620 173.620 174.877 -1.257 RESID 188 (N): CA 52.863 52.863 52.907 -0.044 RESID 188 (N): CB 36.721 36.721 40.391 -3.670 RESID 188 (N): H 7.092 7.092 7.741 -0.649 RESID 189 (G): N 104.897 104.897 104.584 0.313 RESID 189 (G): C 175.658 175.658 172.113 3.545 RESID 189 (G): CA 44.792 44.792 44.895 -0.103 RESID 189 (G): H 7.339 7.339 7.112 0.227 RESID 190 (G): N 108.292 108.292 106.698 1.594 RESID 190 (G): C 173.021 173.021 174.534 -1.513 RESID 190 (G): CA 43.354 43.354 45.798 -2.444 RESID 190 (G): H 8.462 8.462 9.319 -0.857 RESID 191 (W): N 118.031 118.031 121.680 -3.649 RESID 191 (W): C 178.136 178.136 177.059 1.077 RESID 191 (W): CA 59.416 59.416 59.593 -0.177 RESID 191 (W): CB 28.650 28.650 29.213 -0.563 RESID 191 (W): H 8.673 8.673 8.400 0.273 RESID 192 (D): N 117.298 117.298 119.653 -2.355 RESID 192 (D): C 179.058 179.058 177.635 1.423 RESID 192 (D): CA 56.859 56.859 56.411 0.448 RESID 192 (D): CB 39.279 39.279 39.553 -0.274 RESID 192 (D): H 8.846 8.846 8.156 0.690 RESID 193 (T): N 116.061 116.061 111.597 4.464 RESID 193 (T): C 174.979 174.979 176.066 -1.087 RESID 193 (T): CA 65.649 65.649 63.879 1.770 RESID 193 (T): CB 67.327 67.327 68.584 -1.257 RESID 193 (T): H 7.431 7.431 7.381 0.050 RESID 194 (F): N 121.789 121.789 123.244 -1.455 RESID 194 (F): C 176.418 176.418 176.687 -0.269 RESID 194 (F): CA 61.014 61.014 61.149 -0.135 RESID 194 (F): CB 36.881 36.881 39.114 -2.233 RESID 194 (F): H 6.527 6.527 7.925 -1.398 RESID 195 (V): N 116.988 116.988 117.025 -0.037 RESID 195 (V): C 178.078 178.078 177.965 0.113 RESID 195 (V): CA 65.752 65.752 65.405 0.347 RESID 195 (V): CB 30.488 30.488 31.053 -0.565 RESID 195 (V): H 7.747 7.747 7.967 -0.220 RESID 196 (E): N 120.171 120.171 119.873 0.298 RESID 196 (E): C 177.976 177.976 178.492 -0.516 RESID 196 (E): CA 58.320 58.320 59.397 -1.077 RESID 196 (E): CB 28.673 28.673 29.335 -0.662 RESID 196 (E): H 7.497 7.497 7.679 -0.182 RESID 197 (L): N 117.210 117.210 113.316 3.894 RESID 197 (L): C 178.376 178.376 176.649 1.727 RESID 197 (L): CA 55.900 55.900 55.519 0.381 RESID 197 (L): CB 42.395 42.395 40.553 1.842 RESID 197 (L): H 7.626 7.626 7.417 0.209 RESID 198 (Y): N 115.681 115.681 119.995 -4.314 RESID 198 (Y): C 176.577 176.577 176.179 0.398 RESID 198 (Y): CA 58.377 58.377 58.669 -0.292 RESID 198 (Y): CB 37.521 37.521 40.563 -3.042 RESID 198 (Y): H 8.081 8.081 7.666 0.415 RESID 199 (G): N 108.201 108.201 105.130 3.071 RESID 199 (G): C 173.640 173.640 174.842 -1.202 RESID 199 (G): CA 44.553 44.553 45.258 -0.705 RESID 199 (G): H 8.032 8.032 8.430 -0.398 RESID 200 (N): N 118.385 118.385 119.162 -0.777 RESID 200 (N): C 175.081 175.081 174.755 0.326 RESID 200 (N): CA 52.784 52.784 53.188 -0.404 RESID 200 (N): CB 37.441 37.441 39.986 -2.545 RESID 200 (N): H 8.300 8.300 8.075 0.225 N HA C CA CB H RESID 6 (Q): 3.152 ----- 0.144 -0.307 1.087 -0.343 RESID 7 (S): 1.232 ----- -0.123 -4.920 -0.831 -0.615 RESID 8 (N): -1.108 ----- -0.022 -2.838 -1.567 0.444 RESID 9 (R): -2.388 ----- -1.530 -1.138 1.091 -0.791 RESID 10 (E): -2.754 ----- 0.133 -3.845 -0.131 -0.502 RESID 11 (L): -0.460 ----- -0.805 -0.683 -1.559 0.177 RESID 12 (V): -2.154 ----- -2.196 -0.142 -0.271 -0.360 RESID 13 (V): 0.768 ----- 1.167 0.027 -2.148 0.089 RESID 14 (D): -2.062 ----- -0.790 0.175 1.157 0.150 RESID 15 (F): -0.552 ----- 0.517 1.182 -0.652 0.070 RESID 16 (L): -3.951 ----- -2.814 -0.807 -1.473 0.699 RESID 17 (S): -1.725 ----- 0.557 -0.189 -2.045 0.010 RESID 18 (Y): 2.037 ----- 1.141 -1.773 -2.117 0.021 RESID 19 (K): 1.633 ----- 1.511 -1.451 -3.804 0.796 RESID 20 (L): -1.562 ----- 2.482 1.131 -2.416 0.406 RESID 21 (S): 5.969 ----- 4.271 2.601 -0.209 0.893 RESID 22 (Q): 1.399 ----- 0.517 0.112 -2.254 0.116 RESID 23 (K): -1.752 ----- 0.587 -3.339 -3.214 -1.061 RESID 24 (G): -6.595 ----- 0.946 -0.657 ----- -0.867 RESID 25 (Y): 5.094 ----- 0.637 3.476 1.033 0.756 RESID 26 (S): -6.062 ----- -1.946 -1.109 -0.242 0.322 RESID 27 (W): 4.762 ----- -3.129 -0.226 0.145 1.004 RESID 28 (S): -0.503 ----- -2.746 5.704 -0.442 0.287 RESID 29 (Q): -0.022 ----- 0.222 -2.826 -0.724 -0.073 RESID 30 (F): -5.230 ----- -0.171 -3.590 -1.603 -0.660 RESID 87 (A): 0.178 ----- -0.751 -2.215 -1.942 -0.824 RESID 88 (A): 0.797 ----- -0.093 3.840 0.368 0.258 RESID 89 (V): 0.677 ----- 0.255 -4.156 -0.460 -0.028 RESID 90 (K): 1.648 ----- -2.642 -3.540 -2.811 0.187 RESID 91 (Q): -3.172 ----- -1.110 -0.616 -0.651 0.089 RESID 92 (A): -3.541 ----- -0.220 -0.951 -1.336 -0.411 RESID 93 (L): 1.292 ----- -0.183 0.368 0.085 0.205 RESID 94 (R): -1.771 ----- -0.079 0.218 -1.571 0.074 RESID 95 (E): -3.425 ----- 0.611 -1.454 -1.248 -0.425 RESID 96 (A): 2.055 ----- 1.232 -0.678 -0.753 0.768 RESID 97 (G): 1.153 ----- 1.918 -1.286 ----- 0.878 RESID 98 (D): 0.123 ----- 0.073 -0.606 -2.650 -0.357 RESID 99 (E): 1.105 ----- 0.663 -5.455 -1.258 0.272 RESID 100 (F): 1.733 ----- 0.223 -3.639 0.420 0.539 RESID 101 (E): -4.363 ----- -1.568 -2.581 -1.305 -0.700 RESID 102 (L): 0.755 ----- ----- -1.220 -0.785 -0.462 RESID 103 (R): -2.465 ----- 0.025 0.788 -0.028 -0.299 RESID 104 (Y): -0.429 ----- -2.021 0.138 -2.648 -0.149 RESID 105 (R): 0.201 ----- 1.380 0.915 -1.301 -1.390 RESID 106 (R): -0.979 ----- 1.122 1.431 -2.805 0.649 RESID 107 (A): 0.611 ----- -0.700 0.978 -0.183 0.011 RESID 108 (F): 5.215 ----- 0.403 -0.122 0.629 0.374 RESID 109 (S): -2.113 ----- 0.215 -1.486 -2.288 -0.130 RESID 110 (D): -3.034 ----- -0.641 -1.958 -3.045 -0.384 RESID 111 (L): 0.322 ----- 0.185 -1.412 -0.719 -0.997 RESID 112 (T): -3.714 ----- -0.266 -1.509 -0.898 0.385 RESID 113 (S): -2.111 ----- -0.909 -1.199 -0.779 -0.180 RESID 114 (Q): -3.973 ----- -1.490 -1.772 -0.491 -0.483 RESID 115 (L): 0.211 ----- -1.033 -1.077 -0.177 -0.675 RESID 116 (H): 2.118 ----- -0.252 -0.702 -0.991 0.006 RESID 117 (I): 7.807 ----- 0.950 -1.224 1.800 0.514 RESID 118 (T): -2.505 ----- ----- -1.810 -5.187 0.107 RESID 120 (G): 1.497 ----- 7.074 -1.427 ----- 0.406 RESID 121 (T): -1.618 ----- 3.405 -0.205 -2.925 -0.646 RESID 122 (A): -1.661 ----- 0.740 -0.694 -2.210 -0.016 RESID 123 (Y): 7.676 ----- -0.702 1.233 -1.594 0.927 RESID 124 (Q): -6.644 ----- -0.216 -0.622 -1.888 0.992 RESID 125 (S): -1.230 ----- 3.470 -0.008 -1.369 -0.320 RESID 126 (F): -10.529 ----- -1.948 0.465 -1.286 -1.320 RESID 127 (E): 0.478 ----- -1.928 -1.780 -0.404 0.380 RESID 128 (Q): -4.716 ----- -0.229 -0.471 -1.448 -0.327 RESID 129 (V): -1.336 ----- -0.981 -1.236 -1.016 -0.841 RESID 130 (V): -0.194 ----- 0.201 -0.610 -0.709 -0.384 RESID 131 (N): -0.101 ----- 1.461 -1.927 -2.239 0.003 RESID 132 (E): -1.055 ----- 0.991 -0.662 -2.031 -0.343 RESID 133 (L): 1.875 ----- 0.152 -0.400 -2.001 0.073 RESID 134 (F): -4.920 ----- -1.217 -3.115 -0.207 -0.292 RESID 135 (R): 6.255 ----- 0.868 1.141 -2.291 -0.675 RESID 136 (D): 0.415 ----- -1.502 -0.941 -4.854 1.060 RESID 137 (G): -0.996 ----- -1.566 -2.070 ----- -0.959 RESID 138 (V): -4.266 ----- -0.711 -0.376 1.058 -0.252 RESID 139 (N): -8.315 ----- -0.491 -1.471 -2.104 -1.340 RESID 140 (W): -7.977 ----- 0.256 0.799 -0.519 -0.429 RESID 141 (G): -0.276 ----- 1.378 -0.409 ----- -0.301 RESID 142 (R): -0.588 ----- -0.682 -0.088 -0.389 0.784 RESID 143 (I): 0.340 ----- 0.329 1.539 -2.268 0.027 RESID 144 (V): 1.688 ----- -0.080 0.257 0.003 0.673 RESID 145 (A): -1.423 ----- -0.891 -0.847 -1.142 0.102 RESID 146 (F): -0.663 ----- 2.334 -0.748 -1.206 -0.248 RESID 147 (F): 2.249 ----- -0.288 -3.220 1.085 -0.645 RESID 148 (S): -1.716 ----- 1.046 0.873 -0.542 0.477 RESID 149 (F): 3.054 ----- -1.804 -1.374 -0.945 0.974 RESID 150 (G): -0.182 ----- 0.200 0.329 ----- -0.021 RESID 151 (G): -2.466 ----- -1.227 0.239 ----- 0.335 RESID 152 (A): 0.395 ----- -1.810 -0.397 -1.408 0.216 RESID 153 (L): -1.066 ----- 1.347 -0.785 -1.040 0.497 RESID 154 (C): 0.549 ----- 0.670 -2.786 -2.108 -0.403 RESID 155 (V): -3.121 ----- -2.787 -0.617 -0.166 0.471 RESID 156 (E): 0.628 ----- -1.042 2.965 -1.454 0.120 RESID 157 (S): -3.161 ----- -0.948 -0.012 -2.388 -0.348 RESID 158 (V): -0.835 ----- -3.610 1.124 -1.378 -0.250 RESID 159 (D): 1.390 ----- 0.043 -0.083 -1.054 -0.114 RESID 160 (K): -2.283 ----- -0.665 -0.602 -2.548 0.055 RESID 161 (E): -4.798 ----- -0.785 -1.330 -3.091 -0.119 RESID 162 (M): 2.230 ----- -0.475 -4.026 -3.178 -0.403 RESID 163 (Q): 2.063 ----- 0.347 0.710 -0.825 0.451 RESID 164 (V): -3.476 ----- -2.091 -2.718 -1.415 -0.004 RESID 165 (L): -2.246 ----- -0.742 -2.531 -2.218 0.241 RESID 166 (V): 1.500 ----- -1.119 1.611 -1.756 -0.467 RESID 167 (S): -5.359 ----- 0.298 -1.584 -1.080 -0.180 RESID 168 (R): 2.965 ----- -2.305 3.816 -2.238 -1.022 RESID 169 (I): -2.811 ----- 0.129 -1.532 -0.768 0.134 RESID 170 (A): -1.772 ----- 0.071 -1.577 -1.018 -0.466 RESID 171 (A): -1.541 ----- 1.263 -0.459 -1.251 -0.243 RESID 172 (W): 2.819 ----- 0.832 -2.135 -1.411 1.012 RESID 173 (M): -2.346 ----- -2.088 0.884 -4.065 0.292 RESID 174 (A): 0.019 ----- -0.672 -0.740 -1.348 -0.195 RESID 175 (T): -0.644 ----- -1.955 -0.698 -0.608 0.614 RESID 176 (Y): 0.273 ----- 2.098 2.212 -0.725 0.307 RESID 177 (L): -1.757 ----- -0.384 -0.033 -0.625 0.062 RESID 178 (N): 0.828 ----- -0.700 -0.147 -0.360 0.369 RESID 179 (D): -4.012 ----- 0.612 -0.755 -2.144 0.570 RESID 180 (H): -2.880 ----- -1.394 -0.761 -2.665 0.294 RESID 181 (L): -5.436 ----- -2.233 -3.575 -0.053 -0.484 RESID 182 (E): 2.537 ----- ----- -0.746 -1.650 -0.071 RESID 184 (W): -0.750 ----- 1.392 6.329 -0.899 -0.513 RESID 185 (I): 2.668 ----- 1.526 0.537 -1.765 0.447 RESID 186 (Q): 1.413 ----- 2.700 1.205 -2.131 0.750 RESID 187 (E): -0.968 ----- -0.903 -0.259 -1.856 -0.030 RESID 188 (N): 0.580 ----- -1.257 -0.044 -3.670 -0.649 RESID 189 (G): 0.313 ----- 3.545 -0.103 ----- 0.227 RESID 190 (G): 1.594 ----- -1.513 -2.444 ----- -0.857 RESID 191 (W): -3.649 ----- 1.077 -0.177 -0.563 0.273 RESID 192 (D): -2.355 ----- 1.423 0.448 -0.274 0.690 RESID 193 (T): 4.464 ----- -1.087 1.770 -1.257 0.050 RESID 194 (F): -1.455 ----- -0.269 -0.135 -2.233 -1.398 RESID 195 (V): -0.037 ----- 0.113 0.347 -0.565 -0.220 RESID 196 (E): 0.298 ----- -0.516 -1.077 -0.662 -0.182 RESID 197 (L): 3.894 ----- 1.727 0.381 1.842 0.209 RESID 198 (Y): -4.314 ----- 0.398 -0.292 -3.042 0.415 RESID 199 (G): 3.071 ----- -1.202 -0.705 ----- -0.398 RESID 200 (N): -0.777 ----- 0.326 -0.404 -2.545 0.225 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 138 Average Difference: 0.655 +/- 3.014 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: 1.521 ppm Count: 135 Average Difference: 0.086 +/- 1.524 ppm DATA CS_STAT_INFO CA RMS: 1.869 ppm Count: 138 Average Difference: 0.580 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 1.766 ppm Count: 128 Average Difference: 1.268 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 138 Average Difference: 0.031 +/- 0.542 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.121 -3.950 RESID 5 (S): C 174.320 174.320 174.492 -0.172 RESID 5 (S): CA 57.898 57.898 59.080 -1.182 RESID 5 (S): CB 62.533 62.533 63.593 -1.060 RESID 5 (S): H 8.224 8.224 8.603 -0.379 RESID 6 (Q): N 122.369 122.369 118.604 3.765 RESID 6 (Q): C 176.418 176.418 176.177 0.241 RESID 6 (Q): CA 55.900 55.900 56.079 -0.179 RESID 6 (Q): CB 28.810 28.810 27.815 0.995 RESID 6 (Q): H 8.337 8.337 8.476 -0.139 RESID 7 (S): N 116.584 116.584 115.210 1.374 RESID 7 (S): C 175.859 175.859 176.238 -0.379 RESID 7 (S): CA 56.260 56.260 60.891 -4.631 RESID 7 (S): CB 61.916 61.916 62.771 -0.855 RESID 7 (S): H 8.221 8.221 8.862 -0.641 RESID 8 (N): N 119.373 119.373 120.609 -1.236 RESID 8 (N): C 177.259 177.259 177.180 0.079 RESID 8 (N): CA 53.207 53.207 56.002 -2.795 RESID 8 (N): CB 36.664 36.664 38.254 -1.590 RESID 8 (N): H 8.375 8.375 7.938 0.437 RESID 9 (R): N 119.039 119.039 121.448 -2.409 RESID 9 (R): C 176.977 176.977 178.545 -1.568 RESID 9 (R): CA 58.006 58.006 59.317 -1.311 RESID 9 (R): CB 31.310 31.310 30.202 1.108 RESID 9 (R): H 7.815 7.815 8.659 -0.844 RESID 10 (E): N 117.158 117.158 119.667 -2.509 RESID 10 (E): C 179.475 179.475 179.284 0.191 RESID 10 (E): CA 55.497 55.497 59.209 -3.712 RESID 10 (E): CB 28.993 28.993 29.127 -0.134 RESID 10 (E): H 7.949 7.949 8.386 -0.437 RESID 11 (L): N 119.880 119.880 120.431 -0.551 RESID 11 (L): C 178.096 178.096 178.872 -0.776 RESID 11 (L): CA 57.201 57.201 57.798 -0.597 RESID 11 (L): CB 39.918 39.918 41.380 -1.462 RESID 11 (L): H 7.807 7.807 7.677 0.130 RESID 12 (V): N 117.702 117.702 119.790 -2.088 RESID 12 (V): C 176.377 176.377 178.432 -2.055 RESID 12 (V): CA 67.088 67.088 67.138 -0.050 RESID 12 (V): CB 30.968 30.968 31.178 -0.210 RESID 12 (V): H 7.690 7.690 8.154 -0.464 RESID 13 (V): N 116.258 116.258 115.375 0.883 RESID 13 (V): C 178.416 178.416 177.252 1.164 RESID 13 (V): CA 65.912 65.912 65.868 0.044 RESID 13 (V): CB 28.593 28.593 30.708 -2.115 RESID 13 (V): H 8.225 8.225 7.939 0.286 RESID 14 (D): N 120.362 120.362 122.340 -1.978 RESID 14 (D): C 177.040 177.040 177.768 -0.728 RESID 14 (D): CA 57.978 57.978 57.429 0.549 RESID 14 (D): CB 42.258 42.258 41.083 1.175 RESID 14 (D): H 7.967 7.967 7.852 0.115 RESID 15 (F): N 119.747 119.747 120.512 -0.765 RESID 15 (F): C 177.876 177.876 177.406 0.470 RESID 15 (F): CA 62.475 62.475 61.386 1.089 RESID 15 (F): CB 38.582 38.582 39.056 -0.474 RESID 15 (F): H 8.308 8.308 8.400 -0.092 RESID 16 (L): N 116.203 116.203 119.475 -3.272 RESID 16 (L): C 175.618 175.618 178.734 -3.116 RESID 16 (L): CA 57.578 57.578 58.406 -0.828 RESID 16 (L): CB 40.340 40.340 41.597 -1.257 RESID 16 (L): H 8.718 8.718 7.962 0.756 RESID 17 (S): N 113.607 113.607 115.578 -1.971 RESID 17 (S): C 176.980 176.980 176.474 0.506 RESID 17 (S): CA 62.150 62.150 62.121 0.029 RESID 17 (S): CB 60.854 60.854 62.898 -2.044 RESID 17 (S): H 8.338 8.338 8.192 0.146 RESID 18 (Y): N 124.591 124.591 122.605 1.986 RESID 18 (Y): C 177.996 177.996 176.781 1.215 RESID 18 (Y): CA 59.279 59.279 60.639 -1.361 RESID 18 (Y): CB 36.345 36.345 38.473 -2.128 RESID 18 (Y): H 8.228 8.228 8.214 0.014 RESID 19 (K): N 119.761 119.761 118.205 1.556 RESID 19 (K): C 179.841 179.841 178.367 1.474 RESID 19 (K): CA 56.083 56.083 57.267 -1.184 RESID 19 (K): CB 28.650 28.650 32.392 -3.742 RESID 19 (K): H 8.230 8.230 7.369 0.861 RESID 20 (L): N 118.077 118.077 119.425 -1.348 RESID 20 (L): C 179.654 179.654 177.313 2.341 RESID 20 (L): CA 57.978 57.978 56.976 1.002 RESID 20 (L): CB 39.438 39.438 42.052 -2.614 RESID 20 (L): H 8.534 8.534 7.931 0.603 RESID 21 (S): N 117.073 117.073 111.607 5.466 RESID 21 (S): C 178.204 178.204 173.835 4.369 RESID 21 (S): CA 60.375 60.375 58.372 2.003 RESID 21 (S): CB 61.836 61.836 62.283 -0.447 RESID 21 (S): H 8.239 8.239 7.428 0.811 RESID 22 (Q): N 122.767 122.767 120.991 1.776 RESID 22 (Q): C 176.997 176.997 175.073 1.924 RESID 22 (Q): CA 57.578 57.578 56.470 1.108 RESID 22 (Q): CB 27.132 27.132 29.908 -2.776 RESID 22 (Q): H 7.632 7.632 7.505 0.127 RESID 23 (K): N 116.016 116.016 117.794 -1.778 RESID 23 (K): C 175.419 175.419 174.742 0.677 RESID 23 (K): CA 52.943 52.943 56.207 -3.264 RESID 23 (K): CB 31.048 31.048 33.648 -2.600 RESID 23 (K): H 7.167 7.167 8.359 -1.192 RESID 24 (G): N 105.329 105.329 112.585 -7.256 RESID 24 (G): C 173.680 173.680 172.643 1.037 RESID 24 (G): CA 44.313 44.313 44.630 -0.317 RESID 24 (G): H 7.504 7.504 8.093 -0.589 RESID 25 (Y): N 119.528 119.528 114.556 4.972 RESID 25 (Y): C 174.779 174.779 174.342 0.437 RESID 25 (Y): CA 57.761 57.761 54.668 3.093 RESID 25 (Y): CB 39.301 39.301 38.264 1.037 RESID 25 (Y): H 7.817 7.817 6.764 1.053 RESID 26 (S): N 115.815 115.815 122.101 -6.286 RESID 26 (S): C 173.860 173.860 175.942 -2.082 RESID 26 (S): CA 56.083 56.083 57.676 -1.593 RESID 26 (S): CB 63.275 63.275 63.478 -0.203 RESID 26 (S): H 8.475 8.475 8.204 0.271 RESID 27 (W): N 126.476 126.476 121.282 5.194 RESID 27 (W): C 174.141 174.141 177.072 -2.931 RESID 27 (W): CA 58.400 58.400 58.011 0.389 RESID 27 (W): CB 29.210 29.210 29.207 0.003 RESID 27 (W): H 8.720 8.720 7.755 0.965 RESID 28 (S): N 114.011 114.011 115.227 -1.216 RESID 28 (S): C 172.859 172.859 175.400 -2.541 RESID 28 (S): CA 66.186 66.186 60.368 5.818 RESID 28 (S): CB 61.996 61.996 62.165 -0.169 RESID 28 (S): H 8.034 8.034 7.776 0.258 RESID 29 (Q): N 120.138 120.138 118.882 1.256 RESID 29 (Q): C 177.250 177.250 175.975 1.275 RESID 29 (Q): CA 55.170 55.170 57.107 -1.937 RESID 29 (Q): CB 28.339 28.339 29.066 -0.727 RESID 29 (Q): H 7.323 7.323 7.465 -0.142 RESID 30 (F): N 113.775 113.775 118.643 -4.868 RESID 30 (F): C 176.814 176.814 176.722 0.092 RESID 30 (F): CA 56.163 56.163 58.792 -2.629 RESID 30 (F): CB 37.840 37.840 40.041 -2.201 RESID 30 (F): H 6.778 6.778 7.706 -0.928 RESID 87 (A): N 124.732 124.732 125.114 -0.382 RESID 87 (A): C 175.941 175.941 177.035 -1.094 RESID 87 (A): CA 49.850 49.850 52.555 -2.705 RESID 87 (A): CB 17.566 17.566 19.401 -1.835 RESID 87 (A): H 8.079 8.079 8.948 -0.869 RESID 88 (A): N 121.664 121.664 119.618 2.046 RESID 88 (A): C 177.523 177.523 177.760 -0.237 RESID 88 (A): CA 56.151 56.151 52.229 3.922 RESID 88 (A): CB 17.463 17.463 17.016 0.447 RESID 88 (A): H 7.951 7.951 7.623 0.328 RESID 89 (V): N 119.415 119.415 118.899 0.516 RESID 89 (V): C 176.857 176.857 176.653 0.204 RESID 89 (V): CA 61.836 61.836 65.989 -4.153 RESID 89 (V): CB 31.071 31.071 31.435 -0.364 RESID 89 (V): H 8.161 8.161 8.296 -0.135 RESID 90 (K): N 121.221 121.221 119.143 2.078 RESID 90 (K): C 175.559 175.559 178.330 -2.771 RESID 90 (K): CA 56.083 56.083 59.911 -3.828 RESID 90 (K): CB 28.913 28.913 31.891 -2.978 RESID 90 (K): H 8.529 8.529 8.231 0.298 RESID 91 (Q): N 115.879 115.879 118.577 -2.698 RESID 91 (Q): C 176.950 176.950 178.053 -1.103 RESID 91 (Q): CA 57.921 57.921 58.474 -0.553 RESID 91 (Q): CB 27.235 27.235 28.081 -0.845 RESID 91 (Q): H 7.973 7.973 7.552 0.421 RESID 92 (A): N 119.538 119.538 123.300 -3.762 RESID 92 (A): C 179.537 179.537 179.939 -0.402 RESID 92 (A): CA 54.245 54.245 55.387 -1.142 RESID 92 (A): CB 16.767 16.767 18.368 -1.601 RESID 92 (A): H 7.661 7.661 8.107 -0.446 RESID 93 (L): N 120.236 120.236 118.688 1.548 RESID 93 (L): C 179.075 179.075 179.383 -0.308 RESID 93 (L): CA 57.787 57.787 57.400 0.387 RESID 93 (L): CB 40.557 40.557 40.614 -0.057 RESID 93 (L): H 8.544 8.544 8.365 0.179 RESID 94 (R): N 118.361 118.361 120.422 -2.061 RESID 94 (R): C 178.396 178.396 178.605 -0.209 RESID 94 (R): CA 59.736 59.736 59.567 0.169 RESID 94 (R): CB 28.091 28.091 29.718 -1.627 RESID 94 (R): H 8.057 8.057 8.088 -0.031 RESID 95 (E): N 115.851 115.851 119.486 -3.635 RESID 95 (E): C 179.794 179.794 179.086 0.708 RESID 95 (E): CA 58.217 58.217 59.681 -1.464 RESID 95 (E): CB 28.091 28.091 29.370 -1.279 RESID 95 (E): H 7.737 7.737 8.470 -0.733 RESID 96 (A): N 122.958 122.958 120.946 2.012 RESID 96 (A): C 181.313 181.313 180.165 1.148 RESID 96 (A): CA 54.302 54.302 55.161 -0.859 RESID 96 (A): CB 17.703 17.703 18.426 -0.723 RESID 96 (A): H 8.824 8.824 8.036 0.788 RESID 97 (G): N 108.363 108.363 107.222 1.141 RESID 97 (G): C 178.177 178.177 176.266 1.911 RESID 97 (G): CA 45.991 45.991 47.398 -1.407 RESID 97 (G): H 9.088 9.088 8.338 0.750 RESID 98 (D): N 122.197 122.197 122.027 0.170 RESID 98 (D): C 178.715 178.715 178.773 -0.058 RESID 98 (D): CA 57.019 57.019 57.778 -0.759 RESID 98 (D): CB 38.479 38.479 41.225 -2.746 RESID 98 (D): H 8.102 8.102 8.375 -0.273 RESID 99 (E): N 120.103 120.103 119.377 0.726 RESID 99 (E): C 179.513 179.513 178.910 0.603 RESID 99 (E): CA 53.752 53.752 59.390 -5.638 RESID 99 (E): CB 28.491 28.491 29.786 -1.295 RESID 99 (E): H 8.115 8.115 8.088 0.027 RESID 100 (F): N 120.218 120.218 118.446 1.772 RESID 100 (F): C 178.618 178.618 177.696 0.922 RESID 100 (F): CA 57.460 57.460 61.261 -3.801 RESID 100 (F): CB 40.336 40.336 39.850 0.486 RESID 100 (F): H 8.535 8.535 8.220 0.315 RESID 101 (E): N 117.531 117.531 121.264 -3.733 RESID 101 (E): C 177.339 177.339 179.074 -1.735 RESID 101 (E): CA 57.601 57.601 60.124 -2.523 RESID 101 (E): CB 28.593 28.593 29.780 -1.187 RESID 101 (E): H 8.032 8.032 8.547 -0.515 RESID 102 (L): N 116.641 116.641 116.118 0.523 RESID 102 (L): CA 56.588 56.588 57.892 -1.304 RESID 102 (L): CB 40.773 40.773 41.599 -0.826 RESID 102 (L): H 7.369 7.369 7.779 -0.410 RESID 103 (R): N 115.854 115.854 118.714 -2.860 RESID 103 (R): C 177.605 177.605 178.205 -0.600 RESID 103 (R): CA 58.987 58.987 58.374 0.613 RESID 103 (R): CB 31.150 31.150 31.294 -0.144 RESID 103 (R): H 7.472 7.472 7.816 -0.344 RESID 104 (Y): N 119.078 119.078 119.608 -0.530 RESID 104 (Y): C 174.962 174.962 177.655 -2.693 RESID 104 (Y): CA 60.841 60.841 61.418 -0.577 RESID 104 (Y): CB 36.628 36.628 38.588 -1.960 RESID 104 (Y): H 7.904 7.904 8.101 -0.197 RESID 105 (R): N 119.378 119.378 118.670 0.708 RESID 105 (R): C 178.395 178.395 177.154 1.241 RESID 105 (R): CA 57.921 57.921 56.997 0.924 RESID 105 (R): CB 27.794 27.794 29.249 -1.455 RESID 105 (R): H 7.195 7.195 8.493 -1.298 RESID 106 (R): N 118.875 118.875 119.608 -0.733 RESID 106 (R): C 177.257 177.257 176.139 1.118 RESID 106 (R): CA 56.915 56.915 55.451 1.464 RESID 106 (R): CB 27.554 27.554 30.449 -2.895 RESID 106 (R): H 8.452 8.452 7.804 0.648 RESID 107 (A): N 121.864 121.864 122.198 -0.334 RESID 107 (A): C 175.701 175.701 178.324 -2.623 RESID 107 (A): CA 54.644 54.644 54.249 0.395 RESID 107 (A): CB 17.063 17.063 16.703 0.359 RESID 107 (A): H 7.839 7.839 7.749 0.090 RESID 108 (F): N 121.984 121.984 120.807 1.177 RESID 108 (F): C 174.982 174.982 175.093 -0.111 RESID 108 (F): CA 57.042 57.042 57.385 -0.343 RESID 108 (F): CB 39.838 39.838 37.420 2.418 RESID 108 (F): H 8.392 8.392 8.078 0.314 RESID 109 (S): N 114.585 114.585 117.246 -2.661 RESID 109 (S): C 175.421 175.421 174.735 0.686 RESID 109 (S): CA 55.044 55.044 57.545 -2.501 RESID 109 (S): CB 63.241 63.241 64.673 -1.432 RESID 109 (S): H 7.810 7.810 7.712 0.098 RESID 110 (D): N 119.725 119.725 121.766 -2.041 RESID 110 (D): C 178.196 178.196 178.182 0.014 RESID 110 (D): CA 55.980 55.980 57.081 -1.101 RESID 110 (D): CB 37.840 37.840 40.512 -2.672 RESID 110 (D): H 8.380 8.380 8.590 -0.210 RESID 111 (L): N 120.827 120.827 119.829 0.998 RESID 111 (L): C 178.804 178.804 178.506 0.298 RESID 111 (L): CA 57.099 57.099 58.179 -1.080 RESID 111 (L): CB 40.797 40.797 41.844 -1.047 RESID 111 (L): H 7.783 7.783 8.162 -0.379 RESID 112 (T): N 109.101 109.101 112.063 -2.962 RESID 112 (T): C 177.157 177.157 177.723 -0.566 RESID 112 (T): CA 64.690 64.690 65.946 -1.256 RESID 112 (T): CB 67.407 67.407 68.382 -0.975 RESID 112 (T): H 8.331 8.331 7.949 0.382 RESID 113 (S): N 115.811 115.811 117.311 -1.500 RESID 113 (S): C 175.319 175.319 175.839 -0.520 RESID 113 (S): CA 59.736 59.736 61.056 -1.321 RESID 113 (S): CB 62.213 62.213 62.931 -0.718 RESID 113 (S): H 7.645 7.645 7.923 -0.278 RESID 114 (Q): N 118.421 118.421 121.936 -3.515 RESID 114 (Q): C 175.978 175.978 177.550 -1.572 RESID 114 (Q): CA 56.459 56.459 57.798 -1.339 RESID 114 (Q): CB 28.011 28.011 28.788 -0.777 RESID 114 (Q): H 7.614 7.614 7.756 -0.142 RESID 115 (L): N 118.236 118.236 118.410 -0.174 RESID 115 (L): C 176.198 176.198 177.348 -1.150 RESID 115 (L): CA 54.804 54.804 55.997 -1.193 RESID 115 (L): CB 42.555 42.555 42.740 -0.185 RESID 115 (L): H 7.383 7.383 8.332 -0.949 RESID 116 (H): N 119.694 119.694 117.037 2.657 RESID 116 (H): C 174.122 174.122 174.293 -0.171 RESID 116 (H): CA 56.379 56.379 56.871 -0.492 RESID 116 (H): CB 28.251 28.251 29.073 -0.822 RESID 116 (H): H 8.158 8.158 7.752 0.406 RESID 117 (I): N 122.347 122.347 114.878 7.469 RESID 117 (I): C 176.377 176.377 175.489 0.888 RESID 117 (I): CA 60.717 60.717 61.976 -1.259 RESID 117 (I): CB 37.224 37.224 35.802 1.422 RESID 117 (I): H 8.658 8.658 8.229 0.429 RESID 118 (T): N 115.798 115.798 118.424 -2.626 RESID 118 (T): CA 57.921 57.921 59.926 -2.005 RESID 118 (T): CB 63.434 63.434 68.698 -5.264 RESID 118 (T): H 8.227 8.227 8.123 0.104 RESID 120 (G): N 109.574 109.574 107.953 1.621 RESID 120 (G): C 180.495 180.495 173.681 6.814 RESID 120 (G): CA 44.393 44.393 45.627 -1.234 RESID 120 (G): H 8.429 8.429 8.066 0.363 RESID 121 (T): N 113.419 113.419 116.469 -3.050 RESID 121 (T): C 178.096 178.096 173.754 4.342 RESID 121 (T): CA 62.041 62.041 62.043 -0.002 RESID 121 (T): CB 63.994 63.994 66.635 -2.641 RESID 121 (T): H 7.774 7.774 8.299 -0.525 RESID 122 (A): N 121.876 121.876 124.642 -2.766 RESID 122 (A): C 177.397 177.397 176.878 0.519 RESID 122 (A): CA 52.624 52.624 53.371 -0.747 RESID 122 (A): CB 18.525 18.525 20.925 -2.400 RESID 122 (A): H 7.944 7.944 8.201 -0.257 RESID 123 (Y): N 120.931 120.931 115.267 5.664 RESID 123 (Y): C 176.060 176.060 177.556 -1.496 RESID 123 (Y): CA 60.055 60.055 58.636 1.419 RESID 123 (Y): CB 36.482 36.482 38.596 -2.114 RESID 123 (Y): H 8.748 8.748 7.097 1.651 RESID 124 (Q): N 115.002 115.002 121.511 -6.509 RESID 124 (Q): C 178.098 178.098 178.461 -0.363 RESID 124 (Q): CA 58.640 58.640 59.314 -0.674 RESID 124 (Q): CB 26.516 26.516 28.524 -2.008 RESID 124 (Q): H 8.454 8.454 7.620 0.834 RESID 125 (S): N 114.135 114.135 115.617 -1.482 RESID 125 (S): C 179.557 179.557 176.172 3.385 RESID 125 (S): CA 61.357 61.357 61.615 -0.259 RESID 125 (S): CB 61.357 61.357 62.723 -1.366 RESID 125 (S): H 7.283 7.283 7.682 -0.399 RESID 126 (F): N 113.327 113.327 123.593 -10.266 RESID 126 (F): C 174.879 174.879 176.929 -2.050 RESID 126 (F): CA 61.117 61.117 60.812 0.305 RESID 126 (F): CB 37.703 37.703 39.081 -1.378 RESID 126 (F): H 6.606 6.606 7.975 -1.369 RESID 127 (E): N 119.398 119.398 118.976 0.422 RESID 127 (E): C 176.857 176.857 179.197 -2.340 RESID 127 (E): CA 58.058 58.058 59.653 -1.595 RESID 127 (E): CB 28.890 28.890 29.179 -0.289 RESID 127 (E): H 8.546 8.546 8.232 0.314 RESID 128 (Q): N 114.754 114.754 119.354 -4.600 RESID 128 (Q): C 178.356 178.356 178.676 -0.320 RESID 128 (Q): CA 58.080 58.080 58.498 -0.418 RESID 128 (Q): CB 26.995 26.995 28.576 -1.581 RESID 128 (Q): H 7.525 7.525 8.142 -0.617 RESID 129 (V): N 118.194 118.194 119.802 -1.608 RESID 129 (V): C 177.756 177.756 178.681 -0.925 RESID 129 (V): CA 65.090 65.090 66.456 -1.365 RESID 129 (V): CB 30.249 30.249 31.407 -1.158 RESID 129 (V): H 7.036 7.036 7.944 -0.908 RESID 130 (V): N 119.459 119.459 119.738 -0.279 RESID 130 (V): C 177.714 177.714 177.718 -0.004 RESID 130 (V): CA 65.409 65.409 66.264 -0.856 RESID 130 (V): CB 29.472 29.472 30.327 -0.855 RESID 130 (V): H 7.831 7.831 8.281 -0.450 RESID 131 (N): N 117.212 117.212 117.428 -0.216 RESID 131 (N): C 178.775 178.775 177.298 1.477 RESID 131 (N): CA 54.644 54.644 56.585 -1.941 RESID 131 (N): CB 36.265 36.265 38.547 -2.281 RESID 131 (N): H 8.374 8.374 8.170 0.204 RESID 132 (E): N 118.393 118.393 119.626 -1.233 RESID 132 (E): C 179.097 179.097 178.894 0.203 RESID 132 (E): CA 57.978 57.978 58.786 -0.808 RESID 132 (E): CB 27.372 27.372 29.335 -1.963 RESID 132 (E): H 7.226 7.226 7.613 -0.387 RESID 133 (L): N 120.835 120.835 120.060 0.775 RESID 133 (L): C 178.016 178.016 177.672 0.344 RESID 133 (L): CA 56.802 56.802 57.399 -0.597 RESID 133 (L): CB 39.781 39.781 41.696 -1.915 RESID 133 (L): H 7.467 7.467 7.422 0.045 RESID 134 (F): N 112.847 112.847 117.263 -4.416 RESID 134 (F): C 176.258 176.258 177.058 -0.800 RESID 134 (F): CA 56.539 56.539 60.178 -3.639 RESID 134 (F): CB 37.863 37.863 38.442 -0.579 RESID 134 (F): H 6.926 6.926 7.417 -0.491 RESID 135 (R): N 123.664 123.664 117.639 6.025 RESID 135 (R): C 176.957 176.957 176.405 0.552 RESID 135 (R): CA 58.937 58.937 57.688 1.249 RESID 135 (R): CB 28.011 28.011 30.363 -2.352 RESID 135 (R): H 7.144 7.144 7.507 -0.363 RESID 136 (D): N 116.448 116.448 116.079 0.369 RESID 136 (D): C 175.339 175.339 176.612 -1.273 RESID 136 (D): CA 53.343 53.343 54.190 -0.847 RESID 136 (D): CB 39.598 39.598 44.612 -5.014 RESID 136 (D): H 8.607 8.607 7.548 1.059 RESID 137 (G): N 108.506 108.506 108.630 -0.124 RESID 137 (G): C 172.324 172.324 173.926 -1.602 RESID 137 (G): CA 42.795 42.795 44.489 -1.694 RESID 137 (G): H 7.468 7.468 8.228 -0.760 RESID 138 (V): N 120.519 120.519 122.736 -2.217 RESID 138 (V): C 174.160 174.160 174.806 -0.646 RESID 138 (V): CA 61.893 61.893 61.661 0.232 RESID 138 (V): CB 30.808 30.808 29.301 1.507 RESID 138 (V): H 8.181 8.181 8.394 -0.213 RESID 139 (N): N 115.573 115.573 121.011 -5.438 RESID 139 (N): C 174.959 174.959 175.568 -0.609 RESID 139 (N): CA 51.025 51.025 51.003 0.022 RESID 139 (N): CB 38.639 38.639 40.040 -1.401 RESID 139 (N): H 6.261 6.261 7.880 -1.619 RESID 140 (W): N 118.231 118.231 126.722 -8.491 RESID 140 (W): C 177.976 177.976 177.716 0.260 RESID 140 (W): CA 60.135 60.135 59.158 0.977 RESID 140 (W): CB 29.609 29.609 29.724 -0.115 RESID 140 (W): H 8.413 8.413 8.660 -0.247 RESID 141 (G): N 106.238 106.238 105.827 0.411 RESID 141 (G): C 177.297 177.297 175.747 1.550 RESID 141 (G): CA 46.471 46.471 46.176 0.295 RESID 141 (G): H 8.494 8.494 8.928 -0.434 RESID 142 (R): N 121.156 121.156 121.835 -0.679 RESID 142 (R): C 177.457 177.457 177.858 -0.401 RESID 142 (R): CA 57.498 57.498 56.847 0.651 RESID 142 (R): CB 29.609 29.609 30.298 -0.689 RESID 142 (R): H 8.104 8.104 7.531 0.573 RESID 143 (I): N 120.888 120.888 120.709 0.179 RESID 143 (I): C 177.756 177.756 177.190 0.566 RESID 143 (I): CA 65.889 65.889 64.225 1.663 RESID 143 (I): CB 35.603 35.603 37.787 -2.184 RESID 143 (I): H 7.696 7.696 7.905 -0.209 RESID 144 (V): N 120.958 120.958 118.777 2.181 RESID 144 (V): C 177.557 177.557 177.574 -0.017 RESID 144 (V): CA 67.088 67.088 66.749 0.339 RESID 144 (V): CB 30.089 30.089 30.009 0.080 RESID 144 (V): H 8.229 8.229 7.412 0.817 RESID 145 (A): N 121.229 121.229 122.715 -1.486 RESID 145 (A): C 177.999 177.999 179.052 -1.053 RESID 145 (A): CA 54.062 54.062 54.928 -0.866 RESID 145 (A): CB 16.983 16.983 18.190 -1.207 RESID 145 (A): H 7.579 7.579 7.533 0.046 RESID 146 (F): N 119.338 119.338 120.046 -0.708 RESID 146 (F): C 179.432 179.432 177.152 2.280 RESID 146 (F): CA 61.169 61.169 61.763 -0.594 RESID 146 (F): CB 37.863 37.863 38.968 -1.105 RESID 146 (F): H 7.985 7.985 8.350 -0.365 RESID 147 (F): N 119.900 119.900 117.557 2.343 RESID 147 (F): C 177.399 177.399 177.853 -0.454 RESID 147 (F): CA 59.119 59.119 61.458 -2.339 RESID 147 (F): CB 39.438 39.438 38.037 1.401 RESID 147 (F): H 7.824 7.824 8.401 -0.577 RESID 148 (S): N 114.725 114.725 116.654 -1.929 RESID 148 (S): C 177.357 177.357 176.223 1.134 RESID 148 (S): CA 63.115 63.115 62.104 1.011 RESID 148 (S): CB 61.893 61.893 62.206 -0.313 RESID 148 (S): H 8.423 8.423 7.984 0.439 RESID 149 (F): N 124.361 124.361 121.551 2.810 RESID 149 (F): C 176.338 176.338 178.163 -1.825 RESID 149 (F): CA 59.336 59.336 61.578 -2.243 RESID 149 (F): CB 37.281 37.281 38.568 -1.287 RESID 149 (F): H 9.097 9.097 8.263 0.834 RESID 150 (G): N 105.935 105.935 105.930 0.005 RESID 150 (G): C 176.398 176.398 176.178 0.220 RESID 150 (G): CA 47.030 47.030 46.645 0.385 RESID 150 (G): H 7.937 7.937 8.035 -0.098 RESID 151 (G): N 107.449 107.449 109.955 -2.506 RESID 151 (G): C 174.300 174.300 175.529 -1.229 RESID 151 (G): CA 46.950 46.950 46.676 0.274 RESID 151 (G): H 8.803 8.803 8.424 0.379 RESID 152 (A): N 124.384 124.384 123.947 0.437 RESID 152 (A): C 177.636 177.636 179.385 -1.749 RESID 152 (A): CA 54.142 54.142 54.486 -0.344 RESID 152 (A): CB 17.063 17.063 18.475 -1.412 RESID 152 (A): H 8.232 8.232 8.017 0.215 RESID 153 (L): N 118.871 118.871 120.004 -1.133 RESID 153 (L): C 179.937 179.937 178.591 1.346 RESID 153 (L): CA 56.588 56.588 57.408 -0.820 RESID 153 (L): CB 40.660 40.660 41.706 -1.046 RESID 153 (L): H 8.159 8.159 7.681 0.478 RESID 154 (C): N 118.554 118.554 118.006 0.548 RESID 154 (C): C 177.332 177.332 176.606 0.726 RESID 154 (C): CA 60.296 60.296 63.018 -2.722 RESID 154 (C): CB 25.237 25.237 27.083 -1.846 RESID 154 (C): H 8.049 8.049 8.438 -0.389 RESID 155 (V): N 118.474 118.474 121.669 -3.195 RESID 155 (V): C 175.723 175.723 178.497 -2.774 RESID 155 (V): CA 66.129 66.129 66.715 -0.586 RESID 155 (V): CB 30.728 30.728 30.885 -0.157 RESID 155 (V): H 8.016 8.016 7.496 0.520 RESID 156 (E): N 119.114 119.114 118.560 0.554 RESID 156 (E): C 178.036 178.036 179.022 -0.986 RESID 156 (E): CA 61.278 61.278 58.303 2.974 RESID 156 (E): CB 27.452 27.452 28.914 -1.462 RESID 156 (E): H 8.025 8.025 7.918 0.107 RESID 157 (S): N 113.391 113.391 116.411 -3.020 RESID 157 (S): C 175.299 175.299 176.267 -0.968 RESID 157 (S): CA 62.373 62.373 62.339 0.034 RESID 157 (S): CB 60.854 60.854 63.181 -2.327 RESID 157 (S): H 7.629 7.629 7.956 -0.327 RESID 158 (V): N 120.493 120.493 120.931 -0.438 RESID 158 (V): C 173.977 173.977 177.513 -3.536 RESID 158 (V): CA 65.729 65.729 64.488 1.241 RESID 158 (V): CB 29.609 29.609 30.995 -1.386 RESID 158 (V): H 7.374 7.374 7.485 -0.111 RESID 159 (D): N 123.215 123.215 121.869 1.346 RESID 159 (D): C 177.696 177.696 177.654 0.042 RESID 159 (D): CA 56.619 56.619 56.672 -0.053 RESID 159 (D): CB 39.918 39.918 40.928 -1.010 RESID 159 (D): H 8.309 8.309 8.307 0.002 RESID 160 (K): N 115.648 115.648 117.963 -2.315 RESID 160 (K): C 174.839 174.839 175.622 -0.783 RESID 160 (K): CA 55.101 55.101 55.786 -0.685 RESID 160 (K): CB 30.488 30.488 32.992 -2.504 RESID 160 (K): H 7.541 7.541 7.484 0.057 RESID 161 (E): N 113.911 113.911 117.968 -4.057 RESID 161 (E): C 175.781 175.781 176.675 -0.894 RESID 161 (E): CA 56.779 56.779 58.148 -1.369 RESID 161 (E): CB 25.054 25.054 28.049 -2.995 RESID 161 (E): H 7.842 7.842 8.040 -0.198 RESID 162 (M): N 118.882 118.882 116.549 2.333 RESID 162 (M): C 176.597 176.597 177.494 -0.897 RESID 162 (M): CA 52.646 52.646 57.825 -5.179 RESID 162 (M): CB 30.488 30.488 33.660 -3.172 RESID 162 (M): H 8.420 8.420 8.361 0.059 RESID 163 (Q): N 119.366 119.366 117.420 1.946 RESID 163 (Q): C 177.397 177.397 176.902 0.495 RESID 163 (Q): CA 59.176 59.176 58.648 0.528 RESID 163 (Q): CB 26.093 26.093 27.349 -1.256 RESID 163 (Q): H 8.615 8.615 8.071 0.544 RESID 164 (V): N 116.957 116.957 120.584 -3.627 RESID 164 (V): C 175.459 175.459 177.561 -2.102 RESID 164 (V): CA 62.852 62.852 65.718 -2.866 RESID 164 (V): CB 30.089 30.089 31.390 -1.301 RESID 164 (V): H 7.938 7.938 8.116 -0.178 RESID 165 (L): N 117.124 117.124 119.565 -2.441 RESID 165 (L): C 177.714 177.714 178.353 -0.639 RESID 165 (L): CA 55.683 55.683 58.041 -2.358 RESID 165 (L): CB 39.678 39.678 41.881 -2.203 RESID 165 (L): H 7.741 7.741 7.677 0.064 RESID 166 (V): N 119.434 119.434 117.920 1.514 RESID 166 (V): C 176.817 176.817 178.204 -1.387 RESID 166 (V): CA 66.848 66.848 65.418 1.431 RESID 166 (V): CB 29.370 29.370 31.171 -1.801 RESID 166 (V): H 7.342 7.342 8.099 -0.757 RESID 167 (S): N 110.775 110.775 116.117 -5.342 RESID 167 (S): C 176.737 176.737 175.759 0.978 RESID 167 (S): CA 60.215 60.215 60.975 -0.760 RESID 167 (S): CB 61.654 61.654 62.484 -0.830 RESID 167 (S): H 8.099 8.099 8.498 -0.399 RESID 168 (R): N 122.916 122.916 120.211 2.705 RESID 168 (R): C 175.439 175.439 177.539 -2.100 RESID 168 (R): CA 60.615 60.615 56.555 4.060 RESID 168 (R): CB 28.011 28.011 30.541 -2.530 RESID 168 (R): H 6.596 6.596 7.471 -0.875 RESID 169 (I): N 118.335 118.335 121.222 -2.887 RESID 169 (I): C 177.779 177.779 177.568 0.211 RESID 169 (I): CA 64.131 64.131 65.823 -1.692 RESID 169 (I): CB 36.961 36.961 37.794 -0.833 RESID 169 (I): H 7.928 7.928 7.956 -0.028 RESID 170 (A): N 119.271 119.271 121.319 -2.048 RESID 170 (A): C 179.195 179.195 179.288 -0.093 RESID 170 (A): CA 53.902 53.902 55.291 -1.389 RESID 170 (A): CB 16.824 16.824 17.747 -0.923 RESID 170 (A): H 7.672 7.672 7.883 -0.211 RESID 171 (A): N 120.393 120.393 121.719 -1.326 RESID 171 (A): C 180.833 180.833 179.526 1.307 RESID 171 (A): CA 54.142 54.142 54.611 -0.469 RESID 171 (A): CB 16.504 16.504 17.667 -1.163 RESID 171 (A): H 7.258 7.258 7.802 -0.544 RESID 172 (W): N 121.501 121.501 118.730 2.771 RESID 172 (W): C 179.350 179.350 178.558 0.792 RESID 172 (W): CA 57.019 57.019 59.121 -2.102 RESID 172 (W): CB 27.292 27.292 28.725 -1.433 RESID 172 (W): H 8.936 8.936 7.570 1.366 RESID 173 (M): N 117.211 117.211 119.647 -2.436 RESID 173 (M): C 176.158 176.158 178.288 -2.130 RESID 173 (M): CA 60.238 60.238 59.374 0.864 RESID 173 (M): CB 28.833 28.833 32.999 -4.166 RESID 173 (M): H 8.885 8.885 8.673 0.212 RESID 174 (A): N 120.901 120.901 120.610 0.291 RESID 174 (A): C 178.875 178.875 179.596 -0.721 RESID 174 (A): CA 54.861 54.861 55.457 -0.596 RESID 174 (A): CB 16.687 16.687 18.093 -1.406 RESID 174 (A): H 8.206 8.206 8.320 -0.114 RESID 175 (T): N 116.591 116.591 117.072 -0.481 RESID 175 (T): C 174.782 174.782 176.800 -2.018 RESID 175 (T): CA 66.209 66.209 66.752 -0.543 RESID 175 (T): CB 68.046 68.046 68.733 -0.687 RESID 175 (T): H 8.530 8.530 7.798 0.732 RESID 176 (Y): N 123.375 123.375 123.063 0.312 RESID 176 (Y): C 179.255 179.255 177.133 2.122 RESID 176 (Y): CA 62.373 62.373 59.791 2.582 RESID 176 (Y): CB 37.863 37.863 38.651 -0.788 RESID 176 (Y): H 8.822 8.822 8.474 0.348 RESID 177 (L): N 119.511 119.511 121.840 -2.329 RESID 177 (L): C 177.979 177.979 178.186 -0.207 RESID 177 (L): CA 58.457 58.457 58.555 -0.098 RESID 177 (L): CB 41.276 41.276 41.898 -0.622 RESID 177 (L): H 8.759 8.759 8.601 0.158 RESID 178 (N): N 117.233 117.233 116.097 1.136 RESID 178 (N): C 176.021 176.021 176.723 -0.702 RESID 178 (N): CA 55.843 55.843 55.815 0.028 RESID 178 (N): CB 38.103 38.103 38.396 -0.293 RESID 178 (N): H 8.333 8.333 7.853 0.480 RESID 179 (D): N 115.264 115.264 119.010 -3.746 RESID 179 (D): C 177.557 177.557 176.919 0.638 RESID 179 (D): CA 55.900 55.900 56.704 -0.804 RESID 179 (D): CB 39.279 39.279 41.491 -2.212 RESID 179 (D): H 8.451 8.451 7.834 0.617 RESID 180 (H): N 111.728 111.728 114.281 -2.553 RESID 180 (H): C 175.479 175.479 176.533 -1.054 RESID 180 (H): CA 55.421 55.421 56.464 -1.043 RESID 180 (H): CB 29.609 29.609 32.171 -2.562 RESID 180 (H): H 8.073 8.073 7.667 0.406 RESID 181 (L): N 116.833 116.833 122.099 -5.266 RESID 181 (L): C 176.160 176.160 178.405 -2.245 RESID 181 (L): CA 55.021 55.021 59.125 -4.104 RESID 181 (L): CB 41.756 41.756 41.833 -0.077 RESID 181 (L): H 7.183 7.183 7.640 -0.457 RESID 182 (E): N 121.364 121.364 118.562 2.802 RESID 182 (E): CA 61.014 61.014 61.685 -0.671 RESID 182 (E): CB 25.956 25.956 27.633 -1.677 RESID 182 (E): H 8.596 8.596 8.772 -0.176 RESID 184 (W): N 117.804 117.804 120.748 -2.944 RESID 184 (W): C 179.217 179.217 178.119 1.098 RESID 184 (W): CA 65.672 65.672 60.008 5.664 RESID 184 (W): CB 29.073 29.073 29.557 -0.484 RESID 184 (W): H 7.070 7.070 8.137 -1.067 RESID 185 (I): N 121.825 121.825 119.704 2.121 RESID 185 (I): C 178.655 178.655 178.214 0.441 RESID 185 (I): CA 65.272 65.272 64.927 0.345 RESID 185 (I): CB 35.945 35.945 37.847 -1.902 RESID 185 (I): H 8.396 8.396 8.349 0.047 RESID 186 (Q): N 116.489 116.489 116.437 0.052 RESID 186 (Q): C 179.035 179.035 177.776 1.259 RESID 186 (Q): CA 57.818 57.818 57.882 -0.063 RESID 186 (Q): CB 26.813 26.813 28.498 -1.685 RESID 186 (Q): H 8.374 8.374 7.768 0.606 RESID 187 (E): N 118.764 118.764 119.374 -0.610 RESID 187 (E): C 176.458 176.458 177.697 -1.239 RESID 187 (E): CA 57.019 57.019 57.511 -0.492 RESID 187 (E): CB 28.411 28.411 30.235 -1.824 RESID 187 (E): H 7.515 7.515 7.962 -0.447 RESID 188 (N): N 116.561 116.561 116.629 -0.068 RESID 188 (N): C 173.620 173.620 174.376 -0.756 RESID 188 (N): CA 52.863 52.863 53.562 -0.699 RESID 188 (N): CB 36.721 36.721 39.288 -2.567 RESID 188 (N): H 7.092 7.092 7.813 -0.721 RESID 189 (G): N 104.897 104.897 104.627 0.270 RESID 189 (G): C 175.658 175.658 172.720 2.938 RESID 189 (G): CA 44.792 44.792 44.444 0.348 RESID 189 (G): H 7.339 7.339 7.102 0.237 RESID 190 (G): N 108.292 108.292 108.184 0.108 RESID 190 (G): C 173.021 173.021 174.852 -1.831 RESID 190 (G): CA 43.354 43.354 44.804 -1.450 RESID 190 (G): H 8.462 8.462 9.177 -0.715 RESID 191 (W): N 118.031 118.031 121.613 -3.582 RESID 191 (W): C 178.136 178.136 177.240 0.896 RESID 191 (W): CA 59.416 59.416 60.188 -0.772 RESID 191 (W): CB 28.650 28.650 29.017 -0.367 RESID 191 (W): H 8.673 8.673 8.479 0.194 RESID 192 (D): N 117.298 117.298 118.715 -1.417 RESID 192 (D): C 179.058 179.058 177.783 1.275 RESID 192 (D): CA 56.859 56.859 56.385 0.474 RESID 192 (D): CB 39.279 39.279 39.515 -0.236 RESID 192 (D): H 8.846 8.846 7.976 0.870 RESID 193 (T): N 116.061 116.061 115.650 0.411 RESID 193 (T): C 174.979 174.979 175.961 -0.982 RESID 193 (T): CA 65.649 65.649 64.822 0.827 RESID 193 (T): CB 67.327 67.327 68.362 -1.035 RESID 193 (T): H 7.431 7.431 7.335 0.096 RESID 194 (F): N 121.789 121.789 122.213 -0.424 RESID 194 (F): C 176.418 176.418 177.511 -1.093 RESID 194 (F): CA 61.014 61.014 60.994 0.020 RESID 194 (F): CB 36.881 36.881 39.128 -2.247 RESID 194 (F): H 6.527 6.527 8.136 -1.609 RESID 195 (V): N 116.988 116.988 118.896 -1.908 RESID 195 (V): C 178.078 178.078 177.814 0.264 RESID 195 (V): CA 65.752 65.752 66.257 -0.505 RESID 195 (V): CB 30.488 30.488 30.589 -0.101 RESID 195 (V): H 7.747 7.747 8.412 -0.665 RESID 196 (E): N 120.171 120.171 118.979 1.192 RESID 196 (E): C 177.976 177.976 177.631 0.345 RESID 196 (E): CA 58.320 58.320 59.214 -0.894 RESID 196 (E): CB 28.673 28.673 29.329 -0.656 RESID 196 (E): H 7.497 7.497 7.838 -0.341 RESID 197 (L): N 117.210 117.210 113.163 4.047 RESID 197 (L): C 178.376 178.376 176.338 2.038 RESID 197 (L): CA 55.900 55.900 54.940 0.960 RESID 197 (L): CB 42.395 42.395 41.955 0.440 RESID 197 (L): H 7.626 7.626 7.282 0.344 RESID 198 (Y): N 115.681 115.681 119.894 -4.213 RESID 198 (Y): C 176.577 176.577 176.297 0.280 RESID 198 (Y): CA 58.377 58.377 59.148 -0.771 RESID 198 (Y): CB 37.521 37.521 40.499 -2.978 RESID 198 (Y): H 8.081 8.081 7.646 0.435 RESID 199 (G): N 108.201 108.201 106.978 1.223 RESID 199 (G): C 173.640 173.640 175.044 -1.404 RESID 199 (G): CA 44.553 44.553 45.406 -0.853 RESID 199 (G): H 8.032 8.032 8.126 -0.094 RESID 200 (N): N 118.385 118.385 119.057 -0.672 RESID 200 (N): C 175.081 175.081 174.036 1.045 RESID 200 (N): CA 52.784 52.784 52.852 -0.068 RESID 200 (N): CB 37.441 37.441 39.090 -1.649 RESID 200 (N): H 8.300 8.300 8.186 0.114 N HA C CA CB H RESID 6 (Q): 3.765 ----- 0.241 -0.179 0.995 -0.139 RESID 7 (S): 1.374 ----- -0.379 -4.631 -0.855 -0.641 RESID 8 (N): -1.236 ----- 0.079 -2.795 -1.590 0.437 RESID 9 (R): -2.409 ----- -1.568 -1.311 1.108 -0.844 RESID 10 (E): -2.509 ----- 0.191 -3.712 -0.134 -0.437 RESID 11 (L): -0.551 ----- -0.776 -0.597 -1.462 0.130 RESID 12 (V): -2.088 ----- -2.055 -0.050 -0.210 -0.464 RESID 13 (V): 0.883 ----- 1.164 0.044 -2.115 0.286 RESID 14 (D): -1.978 ----- -0.728 0.549 1.175 0.115 RESID 15 (F): -0.765 ----- 0.470 1.089 -0.474 -0.092 RESID 16 (L): -3.272 ----- -3.116 -0.828 -1.257 0.756 RESID 17 (S): -1.971 ----- 0.506 0.029 -2.044 0.146 RESID 18 (Y): 1.986 ----- 1.215 -1.361 -2.128 0.014 RESID 19 (K): 1.556 ----- 1.474 -1.184 -3.742 0.861 RESID 20 (L): -1.348 ----- 2.341 1.002 -2.614 0.603 RESID 21 (S): 5.466 ----- 4.369 2.003 -0.447 0.811 RESID 22 (Q): 1.776 ----- 1.924 1.108 -2.776 0.127 RESID 23 (K): -1.778 ----- 0.677 -3.264 -2.600 -1.192 RESID 24 (G): -7.256 ----- 1.037 -0.317 ----- -0.589 RESID 25 (Y): 4.972 ----- 0.437 3.093 1.037 1.053 RESID 26 (S): -6.286 ----- -2.082 -1.593 -0.203 0.271 RESID 27 (W): 5.194 ----- -2.931 0.389 0.003 0.965 RESID 28 (S): -1.216 ----- -2.541 5.818 -0.169 0.258 RESID 29 (Q): 1.256 ----- 1.275 -1.937 -0.727 -0.142 RESID 30 (F): -4.868 ----- 0.092 -2.629 -2.201 -0.928 RESID 87 (A): -0.382 ----- -1.094 -2.705 -1.835 -0.869 RESID 88 (A): 2.046 ----- -0.237 3.922 0.447 0.328 RESID 89 (V): 0.516 ----- 0.204 -4.153 -0.364 -0.135 RESID 90 (K): 2.078 ----- -2.771 -3.828 -2.978 0.298 RESID 91 (Q): -2.698 ----- -1.103 -0.553 -0.845 0.421 RESID 92 (A): -3.762 ----- -0.402 -1.142 -1.601 -0.446 RESID 93 (L): 1.548 ----- -0.308 0.387 -0.057 0.179 RESID 94 (R): -2.061 ----- -0.209 0.169 -1.627 -0.031 RESID 95 (E): -3.635 ----- 0.708 -1.464 -1.279 -0.733 RESID 96 (A): 2.012 ----- 1.148 -0.859 -0.723 0.788 RESID 97 (G): 1.141 ----- 1.911 -1.407 ----- 0.750 RESID 98 (D): 0.170 ----- -0.058 -0.759 -2.746 -0.273 RESID 99 (E): 0.726 ----- 0.603 -5.638 -1.295 0.027 RESID 100 (F): 1.772 ----- 0.922 -3.801 0.486 0.315 RESID 101 (E): -3.733 ----- -1.735 -2.523 -1.187 -0.515 RESID 102 (L): 0.523 ----- ----- -1.304 -0.826 -0.410 RESID 103 (R): -2.860 ----- -0.600 0.613 -0.144 -0.344 RESID 104 (Y): -0.530 ----- -2.693 -0.577 -1.960 -0.197 RESID 105 (R): 0.708 ----- 1.241 0.924 -1.455 -1.298 RESID 106 (R): -0.733 ----- 1.118 1.464 -2.895 0.648 RESID 107 (A): -0.334 ----- -2.623 0.395 0.359 0.090 RESID 108 (F): 1.177 ----- -0.111 -0.343 2.418 0.314 RESID 109 (S): -2.661 ----- 0.686 -2.501 -1.432 0.098 RESID 110 (D): -2.041 ----- 0.014 -1.101 -2.672 -0.210 RESID 111 (L): 0.998 ----- 0.298 -1.080 -1.047 -0.379 RESID 112 (T): -2.962 ----- -0.566 -1.256 -0.975 0.382 RESID 113 (S): -1.500 ----- -0.520 -1.321 -0.718 -0.278 RESID 114 (Q): -3.515 ----- -1.572 -1.339 -0.777 -0.142 RESID 115 (L): -0.174 ----- -1.150 -1.193 -0.185 -0.949 RESID 116 (H): 2.657 ----- -0.171 -0.492 -0.822 0.406 RESID 117 (I): 7.469 ----- 0.888 -1.259 1.422 0.429 RESID 118 (T): -2.626 ----- ----- -2.005 -5.264 0.104 RESID 120 (G): 1.621 ----- 6.814 -1.234 ----- 0.363 RESID 121 (T): -3.050 ----- 4.342 -0.002 -2.641 -0.525 RESID 122 (A): -2.766 ----- 0.519 -0.747 -2.400 -0.257 RESID 123 (Y): 5.664 ----- -1.496 1.419 -2.114 1.651 RESID 124 (Q): -6.509 ----- -0.363 -0.674 -2.008 0.834 RESID 125 (S): -1.482 ----- 3.385 -0.259 -1.366 -0.399 RESID 126 (F): -10.266 ----- -2.050 0.305 -1.378 -1.369 RESID 127 (E): 0.422 ----- -2.340 -1.595 -0.289 0.314 RESID 128 (Q): -4.600 ----- -0.320 -0.418 -1.581 -0.617 RESID 129 (V): -1.608 ----- -0.925 -1.365 -1.158 -0.908 RESID 130 (V): -0.279 ----- -0.004 -0.856 -0.855 -0.450 RESID 131 (N): -0.216 ----- 1.477 -1.941 -2.281 0.204 RESID 132 (E): -1.233 ----- 0.203 -0.808 -1.963 -0.387 RESID 133 (L): 0.775 ----- 0.344 -0.597 -1.915 0.045 RESID 134 (F): -4.416 ----- -0.800 -3.639 -0.579 -0.491 RESID 135 (R): 6.025 ----- 0.552 1.249 -2.352 -0.363 RESID 136 (D): 0.369 ----- -1.273 -0.847 -5.014 1.059 RESID 137 (G): -0.124 ----- -1.602 -1.694 ----- -0.760 RESID 138 (V): -2.217 ----- -0.646 0.232 1.507 -0.213 RESID 139 (N): -5.438 ----- -0.609 0.022 -1.401 -1.619 RESID 140 (W): -8.491 ----- 0.260 0.977 -0.115 -0.247 RESID 141 (G): 0.411 ----- 1.550 0.295 ----- -0.434 RESID 142 (R): -0.679 ----- -0.401 0.651 -0.689 0.573 RESID 143 (I): 0.179 ----- 0.566 1.663 -2.184 -0.209 RESID 144 (V): 2.181 ----- -0.017 0.339 0.080 0.817 RESID 145 (A): -1.486 ----- -1.053 -0.866 -1.207 0.046 RESID 146 (F): -0.708 ----- 2.280 -0.594 -1.105 -0.365 RESID 147 (F): 2.343 ----- -0.454 -2.339 1.401 -0.577 RESID 148 (S): -1.929 ----- 1.134 1.011 -0.313 0.439 RESID 149 (F): 2.810 ----- -1.825 -2.243 -1.287 0.834 RESID 150 (G): 0.005 ----- 0.220 0.385 ----- -0.098 RESID 151 (G): -2.506 ----- -1.229 0.274 ----- 0.379 RESID 152 (A): 0.437 ----- -1.749 -0.344 -1.412 0.215 RESID 153 (L): -1.133 ----- 1.346 -0.820 -1.046 0.478 RESID 154 (C): 0.548 ----- 0.726 -2.722 -1.846 -0.389 RESID 155 (V): -3.195 ----- -2.774 -0.586 -0.157 0.520 RESID 156 (E): 0.554 ----- -0.986 2.974 -1.462 0.107 RESID 157 (S): -3.020 ----- -0.968 0.034 -2.327 -0.327 RESID 158 (V): -0.438 ----- -3.536 1.241 -1.386 -0.111 RESID 159 (D): 1.346 ----- 0.042 -0.053 -1.010 0.002 RESID 160 (K): -2.315 ----- -0.783 -0.685 -2.504 0.057 RESID 161 (E): -4.057 ----- -0.894 -1.369 -2.995 -0.198 RESID 162 (M): 2.333 ----- -0.897 -5.179 -3.172 0.059 RESID 163 (Q): 1.946 ----- 0.495 0.528 -1.256 0.544 RESID 164 (V): -3.627 ----- -2.102 -2.866 -1.301 -0.178 RESID 165 (L): -2.441 ----- -0.639 -2.358 -2.203 0.064 RESID 166 (V): 1.514 ----- -1.387 1.431 -1.801 -0.757 RESID 167 (S): -5.342 ----- 0.978 -0.760 -0.830 -0.399 RESID 168 (R): 2.705 ----- -2.100 4.060 -2.530 -0.875 RESID 169 (I): -2.887 ----- 0.211 -1.692 -0.833 -0.028 RESID 170 (A): -2.048 ----- -0.093 -1.389 -0.923 -0.211 RESID 171 (A): -1.326 ----- 1.307 -0.469 -1.163 -0.544 RESID 172 (W): 2.771 ----- 0.792 -2.102 -1.433 1.366 RESID 173 (M): -2.436 ----- -2.130 0.864 -4.166 0.212 RESID 174 (A): 0.291 ----- -0.721 -0.596 -1.406 -0.114 RESID 175 (T): -0.481 ----- -2.018 -0.543 -0.687 0.732 RESID 176 (Y): 0.312 ----- 2.122 2.582 -0.788 0.348 RESID 177 (L): -2.329 ----- -0.207 -0.098 -0.622 0.158 RESID 178 (N): 1.136 ----- -0.702 0.028 -0.293 0.480 RESID 179 (D): -3.746 ----- 0.638 -0.804 -2.212 0.617 RESID 180 (H): -2.553 ----- -1.054 -1.043 -2.562 0.406 RESID 181 (L): -5.266 ----- -2.245 -4.104 -0.077 -0.457 RESID 182 (E): 2.802 ----- ----- -0.671 -1.677 -0.176 RESID 184 (W): -2.944 ----- 1.098 5.664 -0.484 -1.067 RESID 185 (I): 2.121 ----- 0.441 0.345 -1.902 0.047 RESID 186 (Q): 0.052 ----- 1.259 -0.063 -1.685 0.606 RESID 187 (E): -0.610 ----- -1.239 -0.492 -1.824 -0.447 RESID 188 (N): -0.068 ----- -0.756 -0.699 -2.567 -0.721 RESID 189 (G): 0.270 ----- 2.938 0.348 ----- 0.237 RESID 190 (G): 0.108 ----- -1.831 -1.450 ----- -0.715 RESID 191 (W): -3.582 ----- 0.896 -0.772 -0.367 0.194 RESID 192 (D): -1.417 ----- 1.275 0.474 -0.236 0.870 RESID 193 (T): 0.411 ----- -0.982 0.827 -1.035 0.096 RESID 194 (F): -0.424 ----- -1.093 0.020 -2.247 -1.609 RESID 195 (V): -1.908 ----- 0.264 -0.505 -0.101 -0.665 RESID 196 (E): 1.192 ----- 0.345 -0.894 -0.656 -0.341 RESID 197 (L): 4.047 ----- 2.038 0.960 0.440 0.344 RESID 198 (Y): -4.213 ----- 0.280 -0.771 -2.978 0.435 RESID 199 (G): 1.223 ----- -1.404 -0.853 ----- -0.094 RESID 200 (N): -0.672 ----- 1.045 -0.068 -1.649 0.114 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 138 Average Difference: 0.721 +/- 2.831 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: 1.553 ppm Count: 135 Average Difference: 0.115 +/- 1.555 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 138 Average Difference: 0.569 +/- 1.772 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 128 Average Difference: 1.232 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 138 Average Difference: 0.033 +/- 0.578 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.858 -4.687 RESID 5 (S): C 174.320 174.320 174.481 -0.161 RESID 5 (S): CA 57.898 57.898 58.443 -0.545 RESID 5 (S): CB 62.533 62.533 63.885 -1.352 RESID 5 (S): H 8.224 8.224 8.814 -0.590 RESID 6 (Q): N 122.369 122.369 119.006 3.363 RESID 6 (Q): C 176.418 176.418 176.084 0.334 RESID 6 (Q): CA 55.900 55.900 55.979 -0.079 RESID 6 (Q): CB 28.810 28.810 27.616 1.194 RESID 6 (Q): H 8.337 8.337 8.531 -0.194 RESID 7 (S): N 116.584 116.584 115.294 1.290 RESID 7 (S): C 175.859 175.859 176.191 -0.332 RESID 7 (S): CA 56.260 56.260 60.868 -4.608 RESID 7 (S): CB 61.916 61.916 62.877 -0.961 RESID 7 (S): H 8.221 8.221 8.852 -0.631 RESID 8 (N): N 119.373 119.373 120.694 -1.321 RESID 8 (N): C 177.259 177.259 177.186 0.073 RESID 8 (N): CA 53.207 53.207 55.876 -2.669 RESID 8 (N): CB 36.664 36.664 38.299 -1.635 RESID 8 (N): H 8.375 8.375 7.892 0.483 RESID 9 (R): N 119.039 119.039 121.451 -2.412 RESID 9 (R): C 176.977 176.977 178.424 -1.447 RESID 9 (R): CA 58.006 58.006 59.310 -1.304 RESID 9 (R): CB 31.310 31.310 30.167 1.143 RESID 9 (R): H 7.815 7.815 8.729 -0.914 RESID 10 (E): N 117.158 117.158 119.647 -2.489 RESID 10 (E): C 179.475 179.475 179.207 0.268 RESID 10 (E): CA 55.497 55.497 59.255 -3.758 RESID 10 (E): CB 28.993 28.993 29.082 -0.090 RESID 10 (E): H 7.949 7.949 8.321 -0.372 RESID 11 (L): N 119.880 119.880 120.377 -0.497 RESID 11 (L): C 178.096 178.096 178.992 -0.896 RESID 11 (L): CA 57.201 57.201 57.869 -0.668 RESID 11 (L): CB 39.918 39.918 41.411 -1.493 RESID 11 (L): H 7.807 7.807 7.540 0.267 RESID 12 (V): N 117.702 117.702 119.895 -2.193 RESID 12 (V): C 176.377 176.377 178.465 -2.088 RESID 12 (V): CA 67.088 67.088 67.225 -0.137 RESID 12 (V): CB 30.968 30.968 31.180 -0.212 RESID 12 (V): H 7.690 7.690 8.079 -0.389 RESID 13 (V): N 116.258 116.258 115.347 0.911 RESID 13 (V): C 178.416 178.416 177.222 1.194 RESID 13 (V): CA 65.912 65.912 65.859 0.053 RESID 13 (V): CB 28.593 28.593 30.606 -2.013 RESID 13 (V): H 8.225 8.225 8.012 0.213 RESID 14 (D): N 120.362 120.362 122.611 -2.249 RESID 14 (D): C 177.040 177.040 177.915 -0.875 RESID 14 (D): CA 57.978 57.978 57.863 0.115 RESID 14 (D): CB 42.258 42.258 41.113 1.145 RESID 14 (D): H 7.967 7.967 7.965 0.002 RESID 15 (F): N 119.747 119.747 121.104 -1.357 RESID 15 (F): C 177.876 177.876 177.502 0.374 RESID 15 (F): CA 62.475 62.475 61.249 1.226 RESID 15 (F): CB 38.582 38.582 39.350 -0.768 RESID 15 (F): H 8.308 8.308 8.365 -0.057 RESID 16 (L): N 116.203 116.203 120.516 -4.313 RESID 16 (L): C 175.618 175.618 178.364 -2.746 RESID 16 (L): CA 57.578 57.578 58.541 -0.963 RESID 16 (L): CB 40.340 40.340 41.773 -1.433 RESID 16 (L): H 8.718 8.718 8.215 0.503 RESID 17 (S): N 113.607 113.607 114.920 -1.313 RESID 17 (S): C 176.980 176.980 176.419 0.561 RESID 17 (S): CA 62.150 62.150 62.281 -0.131 RESID 17 (S): CB 60.854 60.854 62.897 -2.043 RESID 17 (S): H 8.338 8.338 8.296 0.042 RESID 18 (Y): N 124.591 124.591 123.124 1.467 RESID 18 (Y): C 177.996 177.996 177.817 0.179 RESID 18 (Y): CA 59.279 59.279 61.018 -1.739 RESID 18 (Y): CB 36.345 36.345 38.319 -1.974 RESID 18 (Y): H 8.228 8.228 8.132 0.096 RESID 19 (K): N 119.761 119.761 119.560 0.201 RESID 19 (K): C 179.841 179.841 178.845 0.996 RESID 19 (K): CA 56.083 56.083 57.850 -1.767 RESID 19 (K): CB 28.650 28.650 31.775 -3.125 RESID 19 (K): H 8.230 8.230 7.835 0.395 RESID 20 (L): N 118.077 118.077 118.302 -0.225 RESID 20 (L): C 179.654 179.654 176.966 2.688 RESID 20 (L): CA 57.978 57.978 56.350 1.628 RESID 20 (L): CB 39.438 39.438 41.861 -2.423 RESID 20 (L): H 8.534 8.534 7.935 0.599 RESID 21 (S): N 117.073 117.073 112.269 4.804 RESID 21 (S): C 178.204 178.204 174.384 3.820 RESID 21 (S): CA 60.375 60.375 58.515 1.860 RESID 21 (S): CB 61.836 61.836 62.562 -0.726 RESID 21 (S): H 8.239 8.239 7.192 1.047 RESID 22 (Q): N 122.767 122.767 121.106 1.661 RESID 22 (Q): C 176.997 176.997 175.319 1.678 RESID 22 (Q): CA 57.578 57.578 57.366 0.212 RESID 22 (Q): CB 27.132 27.132 29.542 -2.410 RESID 22 (Q): H 7.632 7.632 7.508 0.124 RESID 23 (K): N 116.016 116.016 116.389 -0.373 RESID 23 (K): C 175.419 175.419 174.651 0.768 RESID 23 (K): CA 52.943 52.943 56.318 -3.375 RESID 23 (K): CB 31.048 31.048 33.838 -2.790 RESID 23 (K): H 7.167 7.167 8.248 -1.081 RESID 24 (G): N 105.329 105.329 109.806 -4.477 RESID 24 (G): C 173.680 173.680 172.498 1.182 RESID 24 (G): CA 44.313 44.313 44.822 -0.509 RESID 24 (G): H 7.504 7.504 8.028 -0.524 RESID 25 (Y): N 119.528 119.528 115.775 3.753 RESID 25 (Y): C 174.779 174.779 174.695 0.084 RESID 25 (Y): CA 57.761 57.761 55.106 2.655 RESID 25 (Y): CB 39.301 39.301 37.727 1.574 RESID 25 (Y): H 7.817 7.817 7.246 0.571 RESID 26 (S): N 115.815 115.815 122.410 -6.595 RESID 26 (S): C 173.860 173.860 175.969 -2.109 RESID 26 (S): CA 56.083 56.083 59.045 -2.962 RESID 26 (S): CB 63.275 63.275 63.370 -0.095 RESID 26 (S): H 8.475 8.475 8.119 0.356 RESID 27 (W): N 126.476 126.476 121.142 5.334 RESID 27 (W): C 174.141 174.141 177.380 -3.239 RESID 27 (W): CA 58.400 58.400 58.400 0.000 RESID 27 (W): CB 29.210 29.210 28.882 0.328 RESID 27 (W): H 8.720 8.720 7.558 1.162 RESID 28 (S): N 114.011 114.011 114.570 -0.559 RESID 28 (S): C 172.859 172.859 175.473 -2.614 RESID 28 (S): CA 66.186 66.186 60.319 5.867 RESID 28 (S): CB 61.996 61.996 62.190 -0.194 RESID 28 (S): H 8.034 8.034 8.009 0.025 RESID 29 (Q): N 120.138 120.138 120.271 -0.133 RESID 29 (Q): C 177.250 177.250 176.242 1.008 RESID 29 (Q): CA 55.170 55.170 58.026 -2.856 RESID 29 (Q): CB 28.339 28.339 28.957 -0.618 RESID 29 (Q): H 7.323 7.323 7.752 -0.429 RESID 30 (F): N 113.775 113.775 117.669 -3.894 RESID 30 (F): C 176.814 176.814 176.671 0.143 RESID 30 (F): CA 56.163 56.163 58.657 -2.494 RESID 30 (F): CB 37.840 37.840 40.583 -2.743 RESID 30 (F): H 6.778 6.778 7.944 -1.166 RESID 87 (A): N 124.732 124.732 124.958 -0.226 RESID 87 (A): C 175.941 175.941 177.200 -1.259 RESID 87 (A): CA 49.850 49.850 52.352 -2.502 RESID 87 (A): CB 17.566 17.566 19.393 -1.827 RESID 87 (A): H 8.079 8.079 8.743 -0.664 RESID 88 (A): N 121.664 121.664 120.005 1.659 RESID 88 (A): C 177.523 177.523 178.078 -0.555 RESID 88 (A): CA 56.151 56.151 52.610 3.541 RESID 88 (A): CB 17.463 17.463 17.426 0.037 RESID 88 (A): H 7.951 7.951 7.661 0.290 RESID 89 (V): N 119.415 119.415 118.925 0.490 RESID 89 (V): C 176.857 176.857 176.663 0.194 RESID 89 (V): CA 61.836 61.836 66.056 -4.220 RESID 89 (V): CB 31.071 31.071 31.452 -0.381 RESID 89 (V): H 8.161 8.161 8.668 -0.507 RESID 90 (K): N 121.221 121.221 118.970 2.251 RESID 90 (K): C 175.559 175.559 178.444 -2.885 RESID 90 (K): CA 56.083 56.083 59.858 -3.775 RESID 90 (K): CB 28.913 28.913 31.980 -3.067 RESID 90 (K): H 8.529 8.529 8.233 0.296 RESID 91 (Q): N 115.879 115.879 118.641 -2.762 RESID 91 (Q): C 176.950 176.950 178.030 -1.080 RESID 91 (Q): CA 57.921 57.921 58.351 -0.430 RESID 91 (Q): CB 27.235 27.235 28.139 -0.904 RESID 91 (Q): H 7.973 7.973 7.515 0.458 RESID 92 (A): N 119.538 119.538 123.578 -4.040 RESID 92 (A): C 179.537 179.537 179.781 -0.244 RESID 92 (A): CA 54.245 54.245 55.434 -1.189 RESID 92 (A): CB 16.767 16.767 18.352 -1.585 RESID 92 (A): H 7.661 7.661 8.583 -0.922 RESID 93 (L): N 120.236 120.236 118.131 2.105 RESID 93 (L): C 179.075 179.075 179.383 -0.308 RESID 93 (L): CA 57.787 57.787 57.239 0.548 RESID 93 (L): CB 40.557 40.557 40.522 0.035 RESID 93 (L): H 8.544 8.544 8.323 0.221 RESID 94 (R): N 118.361 118.361 120.577 -2.216 RESID 94 (R): C 178.396 178.396 178.580 -0.184 RESID 94 (R): CA 59.736 59.736 59.598 0.138 RESID 94 (R): CB 28.091 28.091 29.743 -1.652 RESID 94 (R): H 8.057 8.057 7.733 0.324 RESID 95 (E): N 115.851 115.851 119.551 -3.700 RESID 95 (E): C 179.794 179.794 179.067 0.727 RESID 95 (E): CA 58.217 58.217 59.703 -1.486 RESID 95 (E): CB 28.091 28.091 29.395 -1.304 RESID 95 (E): H 7.737 7.737 8.320 -0.583 RESID 96 (A): N 122.958 122.958 120.939 2.019 RESID 96 (A): C 181.313 181.313 180.101 1.212 RESID 96 (A): CA 54.302 54.302 55.116 -0.814 RESID 96 (A): CB 17.703 17.703 18.364 -0.661 RESID 96 (A): H 8.824 8.824 7.974 0.850 RESID 97 (G): N 108.363 108.363 107.114 1.249 RESID 97 (G): C 178.177 178.177 176.278 1.899 RESID 97 (G): CA 45.991 45.991 47.276 -1.285 RESID 97 (G): H 9.088 9.088 8.228 0.860 RESID 98 (D): N 122.197 122.197 122.009 0.188 RESID 98 (D): C 178.715 178.715 178.625 0.090 RESID 98 (D): CA 57.019 57.019 58.133 -1.114 RESID 98 (D): CB 38.479 38.479 41.295 -2.816 RESID 98 (D): H 8.102 8.102 8.408 -0.306 RESID 99 (E): N 120.103 120.103 119.420 0.683 RESID 99 (E): C 179.513 179.513 179.121 0.392 RESID 99 (E): CA 53.752 53.752 59.434 -5.681 RESID 99 (E): CB 28.491 28.491 29.614 -1.123 RESID 99 (E): H 8.115 8.115 8.096 0.019 RESID 100 (F): N 120.218 120.218 118.200 2.018 RESID 100 (F): C 178.618 178.618 177.796 0.822 RESID 100 (F): CA 57.460 57.460 61.102 -3.642 RESID 100 (F): CB 40.336 40.336 39.553 0.783 RESID 100 (F): H 8.535 8.535 8.071 0.464 RESID 101 (E): N 117.531 117.531 121.471 -3.940 RESID 101 (E): C 177.339 177.339 179.076 -1.737 RESID 101 (E): CA 57.601 57.601 60.200 -2.599 RESID 101 (E): CB 28.593 28.593 29.796 -1.203 RESID 101 (E): H 8.032 8.032 8.385 -0.353 RESID 102 (L): N 116.641 116.641 115.958 0.683 RESID 102 (L): CA 56.588 56.588 57.957 -1.369 RESID 102 (L): CB 40.773 40.773 41.585 -0.812 RESID 102 (L): H 7.369 7.369 7.862 -0.493 RESID 103 (R): N 115.854 115.854 118.705 -2.851 RESID 103 (R): C 177.605 177.605 178.118 -0.513 RESID 103 (R): CA 58.987 58.987 58.442 0.545 RESID 103 (R): CB 31.150 31.150 31.205 -0.055 RESID 103 (R): H 7.472 7.472 7.646 -0.174 RESID 104 (Y): N 119.078 119.078 119.558 -0.480 RESID 104 (Y): C 174.962 174.962 177.466 -2.504 RESID 104 (Y): CA 60.841 60.841 61.291 -0.450 RESID 104 (Y): CB 36.628 36.628 38.820 -2.192 RESID 104 (Y): H 7.904 7.904 8.092 -0.188 RESID 105 (R): N 119.378 119.378 118.502 0.876 RESID 105 (R): C 178.395 178.395 177.062 1.333 RESID 105 (R): CA 57.921 57.921 56.909 1.012 RESID 105 (R): CB 27.794 27.794 29.249 -1.455 RESID 105 (R): H 7.195 7.195 8.521 -1.326 RESID 106 (R): N 118.875 118.875 119.729 -0.854 RESID 106 (R): C 177.257 177.257 175.928 1.329 RESID 106 (R): CA 56.915 56.915 55.362 1.553 RESID 106 (R): CB 27.554 27.554 30.270 -2.716 RESID 106 (R): H 8.452 8.452 7.860 0.592 RESID 107 (A): N 121.864 121.864 122.320 -0.456 RESID 107 (A): C 175.701 175.701 177.973 -2.272 RESID 107 (A): CA 54.644 54.644 54.209 0.435 RESID 107 (A): CB 17.063 17.063 16.686 0.378 RESID 107 (A): H 7.839 7.839 7.738 0.101 RESID 108 (F): N 121.984 121.984 121.347 0.637 RESID 108 (F): C 174.982 174.982 174.790 0.192 RESID 108 (F): CA 57.042 57.042 56.720 0.322 RESID 108 (F): CB 39.838 39.838 36.831 3.007 RESID 108 (F): H 8.392 8.392 7.886 0.506 RESID 109 (S): N 114.585 114.585 116.027 -1.442 RESID 109 (S): C 175.421 175.421 175.192 0.229 RESID 109 (S): CA 55.044 55.044 56.736 -1.692 RESID 109 (S): CB 63.241 63.241 65.709 -2.468 RESID 109 (S): H 7.810 7.810 7.846 -0.036 RESID 110 (D): N 119.725 119.725 123.080 -3.355 RESID 110 (D): C 178.196 178.196 178.501 -0.305 RESID 110 (D): CA 55.980 55.980 57.598 -1.618 RESID 110 (D): CB 37.840 37.840 40.403 -2.563 RESID 110 (D): H 8.380 8.380 8.565 -0.185 RESID 111 (L): N 120.827 120.827 119.930 0.897 RESID 111 (L): C 178.804 178.804 178.517 0.287 RESID 111 (L): CA 57.099 57.099 58.285 -1.186 RESID 111 (L): CB 40.797 40.797 41.849 -1.052 RESID 111 (L): H 7.783 7.783 8.309 -0.526 RESID 112 (T): N 109.101 109.101 111.410 -2.309 RESID 112 (T): C 177.157 177.157 177.507 -0.350 RESID 112 (T): CA 64.690 64.690 66.114 -1.424 RESID 112 (T): CB 67.407 67.407 68.532 -1.125 RESID 112 (T): H 8.331 8.331 8.045 0.286 RESID 113 (S): N 115.811 115.811 117.597 -1.786 RESID 113 (S): C 175.319 175.319 176.203 -0.884 RESID 113 (S): CA 59.736 59.736 60.873 -1.137 RESID 113 (S): CB 62.213 62.213 63.040 -0.827 RESID 113 (S): H 7.645 7.645 7.898 -0.253 RESID 114 (Q): N 118.421 118.421 122.532 -4.111 RESID 114 (Q): C 175.978 175.978 177.471 -1.493 RESID 114 (Q): CA 56.459 56.459 58.315 -1.856 RESID 114 (Q): CB 28.011 28.011 28.698 -0.687 RESID 114 (Q): H 7.614 7.614 8.125 -0.511 RESID 115 (L): N 118.236 118.236 117.488 0.748 RESID 115 (L): C 176.198 176.198 177.241 -1.043 RESID 115 (L): CA 54.804 54.804 55.563 -0.759 RESID 115 (L): CB 42.555 42.555 42.992 -0.437 RESID 115 (L): H 7.383 7.383 8.167 -0.784 RESID 116 (H): N 119.694 119.694 117.628 2.066 RESID 116 (H): C 174.122 174.122 174.329 -0.207 RESID 116 (H): CA 56.379 56.379 57.120 -0.741 RESID 116 (H): CB 28.251 28.251 29.121 -0.870 RESID 116 (H): H 8.158 8.158 7.953 0.205 RESID 117 (I): N 122.347 122.347 114.979 7.368 RESID 117 (I): C 176.377 176.377 175.479 0.898 RESID 117 (I): CA 60.717 60.717 62.012 -1.295 RESID 117 (I): CB 37.224 37.224 35.821 1.403 RESID 117 (I): H 8.658 8.658 8.243 0.415 RESID 118 (T): N 115.798 115.798 118.436 -2.638 RESID 118 (T): CA 57.921 57.921 59.763 -1.842 RESID 118 (T): CB 63.434 63.434 68.713 -5.279 RESID 118 (T): H 8.227 8.227 8.146 0.081 RESID 120 (G): N 109.574 109.574 107.876 1.698 RESID 120 (G): C 180.495 180.495 173.603 6.892 RESID 120 (G): CA 44.393 44.393 45.599 -1.206 RESID 120 (G): H 8.429 8.429 7.866 0.563 RESID 121 (T): N 113.419 113.419 116.351 -2.932 RESID 121 (T): C 178.096 178.096 173.761 4.335 RESID 121 (T): CA 62.041 62.041 62.109 -0.068 RESID 121 (T): CB 63.994 63.994 66.598 -2.604 RESID 121 (T): H 7.774 7.774 8.121 -0.347 RESID 122 (A): N 121.876 121.876 125.048 -3.172 RESID 122 (A): C 177.397 177.397 176.941 0.456 RESID 122 (A): CA 52.624 52.624 53.737 -1.113 RESID 122 (A): CB 18.525 18.525 20.978 -2.453 RESID 122 (A): H 7.944 7.944 8.393 -0.449 RESID 123 (Y): N 120.931 120.931 115.904 5.027 RESID 123 (Y): C 176.060 176.060 177.242 -1.182 RESID 123 (Y): CA 60.055 60.055 58.674 1.381 RESID 123 (Y): CB 36.482 36.482 38.711 -2.229 RESID 123 (Y): H 8.748 8.748 7.707 1.041 RESID 124 (Q): N 115.002 115.002 121.125 -6.123 RESID 124 (Q): C 178.098 178.098 178.381 -0.283 RESID 124 (Q): CA 58.640 58.640 58.923 -0.283 RESID 124 (Q): CB 26.516 26.516 28.469 -1.953 RESID 124 (Q): H 8.454 8.454 7.605 0.849 RESID 125 (S): N 114.135 114.135 115.527 -1.392 RESID 125 (S): C 179.557 179.557 176.199 3.358 RESID 125 (S): CA 61.357 61.357 61.386 -0.029 RESID 125 (S): CB 61.357 61.357 62.712 -1.355 RESID 125 (S): H 7.283 7.283 7.649 -0.366 RESID 126 (F): N 113.327 113.327 123.564 -10.237 RESID 126 (F): C 174.879 174.879 176.847 -1.968 RESID 126 (F): CA 61.117 61.117 60.960 0.157 RESID 126 (F): CB 37.703 37.703 39.128 -1.425 RESID 126 (F): H 6.606 6.606 7.922 -1.316 RESID 127 (E): N 119.398 119.398 118.743 0.655 RESID 127 (E): C 176.857 176.857 179.256 -2.399 RESID 127 (E): CA 58.058 58.058 59.684 -1.626 RESID 127 (E): CB 28.890 28.890 29.084 -0.194 RESID 127 (E): H 8.546 8.546 7.928 0.618 RESID 128 (Q): N 114.754 114.754 119.458 -4.704 RESID 128 (Q): C 178.356 178.356 178.556 -0.200 RESID 128 (Q): CA 58.080 58.080 58.626 -0.546 RESID 128 (Q): CB 26.995 26.995 28.520 -1.525 RESID 128 (Q): H 7.525 7.525 8.073 -0.548 RESID 129 (V): N 118.194 118.194 119.044 -0.850 RESID 129 (V): C 177.756 177.756 178.176 -0.420 RESID 129 (V): CA 65.090 65.090 65.991 -0.901 RESID 129 (V): CB 30.249 30.249 31.483 -1.234 RESID 129 (V): H 7.036 7.036 7.591 -0.555 RESID 130 (V): N 119.459 119.459 119.613 -0.154 RESID 130 (V): C 177.714 177.714 177.713 0.001 RESID 130 (V): CA 65.409 65.409 66.336 -0.927 RESID 130 (V): CB 29.472 29.472 30.515 -1.043 RESID 130 (V): H 7.831 7.831 8.506 -0.675 RESID 131 (N): N 117.212 117.212 116.952 0.260 RESID 131 (N): C 178.775 178.775 177.218 1.557 RESID 131 (N): CA 54.644 54.644 56.401 -1.758 RESID 131 (N): CB 36.265 36.265 38.664 -2.400 RESID 131 (N): H 8.374 8.374 8.351 0.023 RESID 132 (E): N 118.393 118.393 119.785 -1.392 RESID 132 (E): C 179.097 179.097 179.285 -0.188 RESID 132 (E): CA 57.978 57.978 58.953 -0.975 RESID 132 (E): CB 27.372 27.372 29.297 -1.925 RESID 132 (E): H 7.226 7.226 7.627 -0.401 RESID 133 (L): N 120.835 120.835 120.947 -0.112 RESID 133 (L): C 178.016 178.016 177.809 0.207 RESID 133 (L): CA 56.802 56.802 57.459 -0.657 RESID 133 (L): CB 39.781 39.781 41.480 -1.698 RESID 133 (L): H 7.467 7.467 7.467 -0.000 RESID 134 (F): N 112.847 112.847 116.839 -3.992 RESID 134 (F): C 176.258 176.258 177.015 -0.757 RESID 134 (F): CA 56.539 56.539 59.688 -3.149 RESID 134 (F): CB 37.863 37.863 38.136 -0.273 RESID 134 (F): H 6.926 6.926 7.390 -0.464 RESID 135 (R): N 123.664 123.664 118.207 5.457 RESID 135 (R): C 176.957 176.957 176.926 0.031 RESID 135 (R): CA 58.937 58.937 58.200 0.737 RESID 135 (R): CB 28.011 28.011 30.699 -2.688 RESID 135 (R): H 7.144 7.144 7.587 -0.443 RESID 136 (D): N 116.448 116.448 115.954 0.494 RESID 136 (D): C 175.339 175.339 176.885 -1.546 RESID 136 (D): CA 53.343 53.343 54.469 -1.126 RESID 136 (D): CB 39.598 39.598 44.688 -5.090 RESID 136 (D): H 8.607 8.607 7.569 1.038 RESID 137 (G): N 108.506 108.506 109.327 -0.821 RESID 137 (G): C 172.324 172.324 174.117 -1.793 RESID 137 (G): CA 42.795 42.795 44.986 -2.192 RESID 137 (G): H 7.468 7.468 8.345 -0.877 RESID 138 (V): N 120.519 120.519 124.245 -3.726 RESID 138 (V): C 174.160 174.160 174.894 -0.734 RESID 138 (V): CA 61.893 61.893 61.797 0.096 RESID 138 (V): CB 30.808 30.808 29.562 1.246 RESID 138 (V): H 8.181 8.181 8.448 -0.267 RESID 139 (N): N 115.573 115.573 122.684 -7.111 RESID 139 (N): C 174.959 174.959 175.490 -0.531 RESID 139 (N): CA 51.025 51.025 51.844 -0.819 RESID 139 (N): CB 38.639 38.639 40.678 -2.039 RESID 139 (N): H 6.261 6.261 7.639 -1.378 RESID 140 (W): N 118.231 118.231 126.377 -8.146 RESID 140 (W): C 177.976 177.976 177.082 0.894 RESID 140 (W): CA 60.135 60.135 58.775 1.360 RESID 140 (W): CB 29.609 29.609 30.162 -0.553 RESID 140 (W): H 8.413 8.413 9.448 -1.035 RESID 141 (G): N 106.238 106.238 106.407 -0.169 RESID 141 (G): C 177.297 177.297 175.036 2.261 RESID 141 (G): CA 46.471 46.471 45.851 0.620 RESID 141 (G): H 8.494 8.494 9.275 -0.781 RESID 142 (R): N 121.156 121.156 122.739 -1.583 RESID 142 (R): C 177.457 177.457 178.148 -0.691 RESID 142 (R): CA 57.498 57.498 57.990 -0.492 RESID 142 (R): CB 29.609 29.609 30.162 -0.553 RESID 142 (R): H 8.104 8.104 7.929 0.175 RESID 143 (I): N 120.888 120.888 119.328 1.560 RESID 143 (I): C 177.756 177.756 177.095 0.661 RESID 143 (I): CA 65.889 65.889 64.176 1.713 RESID 143 (I): CB 35.603 35.603 37.915 -2.312 RESID 143 (I): H 7.696 7.696 7.780 -0.084 RESID 144 (V): N 120.958 120.958 119.435 1.523 RESID 144 (V): C 177.557 177.557 177.577 -0.020 RESID 144 (V): CA 67.088 67.088 66.274 0.814 RESID 144 (V): CB 30.089 30.089 30.238 -0.149 RESID 144 (V): H 8.229 8.229 7.307 0.922 RESID 145 (A): N 121.229 121.229 122.766 -1.537 RESID 145 (A): C 177.999 177.999 178.984 -0.985 RESID 145 (A): CA 54.062 54.062 55.001 -0.939 RESID 145 (A): CB 16.983 16.983 18.194 -1.211 RESID 145 (A): H 7.579 7.579 7.467 0.112 RESID 146 (F): N 119.338 119.338 120.062 -0.724 RESID 146 (F): C 179.432 179.432 177.204 2.228 RESID 146 (F): CA 61.169 61.169 62.065 -0.896 RESID 146 (F): CB 37.863 37.863 39.139 -1.276 RESID 146 (F): H 7.985 7.985 8.295 -0.310 RESID 147 (F): N 119.900 119.900 117.607 2.293 RESID 147 (F): C 177.399 177.399 177.611 -0.212 RESID 147 (F): CA 59.119 59.119 62.393 -3.274 RESID 147 (F): CB 39.438 39.438 38.504 0.934 RESID 147 (F): H 7.824 7.824 8.557 -0.733 RESID 148 (S): N 114.725 114.725 116.470 -1.745 RESID 148 (S): C 177.357 177.357 176.160 1.197 RESID 148 (S): CA 63.115 63.115 62.179 0.936 RESID 148 (S): CB 61.893 61.893 62.296 -0.403 RESID 148 (S): H 8.423 8.423 7.899 0.524 RESID 149 (F): N 124.361 124.361 121.392 2.969 RESID 149 (F): C 176.338 176.338 178.025 -1.687 RESID 149 (F): CA 59.336 59.336 61.663 -2.327 RESID 149 (F): CB 37.281 37.281 38.431 -1.151 RESID 149 (F): H 9.097 9.097 8.237 0.860 RESID 150 (G): N 105.935 105.935 105.968 -0.033 RESID 150 (G): C 176.398 176.398 176.152 0.246 RESID 150 (G): CA 47.030 47.030 46.699 0.331 RESID 150 (G): H 7.937 7.937 7.901 0.036 RESID 151 (G): N 107.449 107.449 110.160 -2.711 RESID 151 (G): C 174.300 174.300 176.004 -1.704 RESID 151 (G): CA 46.950 46.950 46.700 0.249 RESID 151 (G): H 8.803 8.803 8.378 0.425 RESID 152 (A): N 124.384 124.384 125.158 -0.774 RESID 152 (A): C 177.636 177.636 179.271 -1.635 RESID 152 (A): CA 54.142 54.142 54.723 -0.581 RESID 152 (A): CB 17.063 17.063 18.362 -1.299 RESID 152 (A): H 8.232 8.232 8.199 0.033 RESID 153 (L): N 118.871 118.871 120.028 -1.157 RESID 153 (L): C 179.937 179.937 178.675 1.262 RESID 153 (L): CA 56.588 56.588 57.709 -1.121 RESID 153 (L): CB 40.660 40.660 41.690 -1.030 RESID 153 (L): H 8.159 8.159 7.955 0.204 RESID 154 (C): N 118.554 118.554 118.689 -0.135 RESID 154 (C): C 177.332 177.332 176.952 0.380 RESID 154 (C): CA 60.296 60.296 62.654 -2.358 RESID 154 (C): CB 25.237 25.237 26.035 -0.798 RESID 154 (C): H 8.049 8.049 8.511 -0.462 RESID 155 (V): N 118.474 118.474 122.216 -3.742 RESID 155 (V): C 175.723 175.723 178.436 -2.713 RESID 155 (V): CA 66.129 66.129 67.113 -0.984 RESID 155 (V): CB 30.728 30.728 30.831 -0.103 RESID 155 (V): H 8.016 8.016 7.507 0.509 RESID 156 (E): N 119.114 119.114 118.393 0.721 RESID 156 (E): C 178.036 178.036 179.016 -0.980 RESID 156 (E): CA 61.278 61.278 58.163 3.115 RESID 156 (E): CB 27.452 27.452 28.948 -1.496 RESID 156 (E): H 8.025 8.025 7.936 0.089 RESID 157 (S): N 113.391 113.391 116.350 -2.959 RESID 157 (S): C 175.299 175.299 176.203 -0.904 RESID 157 (S): CA 62.373 62.373 62.236 0.137 RESID 157 (S): CB 60.854 60.854 63.294 -2.440 RESID 157 (S): H 7.629 7.629 7.838 -0.209 RESID 158 (V): N 120.493 120.493 121.290 -0.797 RESID 158 (V): C 173.977 173.977 177.347 -3.370 RESID 158 (V): CA 65.729 65.729 64.437 1.292 RESID 158 (V): CB 29.609 29.609 30.985 -1.375 RESID 158 (V): H 7.374 7.374 7.571 -0.197 RESID 159 (D): N 123.215 123.215 121.620 1.595 RESID 159 (D): C 177.696 177.696 177.530 0.166 RESID 159 (D): CA 56.619 56.619 56.579 0.040 RESID 159 (D): CB 39.918 39.918 40.945 -1.027 RESID 159 (D): H 8.309 8.309 8.301 0.008 RESID 160 (K): N 115.648 115.648 118.132 -2.484 RESID 160 (K): C 174.839 174.839 175.511 -0.672 RESID 160 (K): CA 55.101 55.101 55.759 -0.658 RESID 160 (K): CB 30.488 30.488 32.966 -2.478 RESID 160 (K): H 7.541 7.541 7.452 0.089 RESID 161 (E): N 113.911 113.911 117.351 -3.440 RESID 161 (E): C 175.781 175.781 176.753 -0.972 RESID 161 (E): CA 56.779 56.779 58.262 -1.483 RESID 161 (E): CB 25.054 25.054 27.872 -2.818 RESID 161 (E): H 7.842 7.842 8.068 -0.226 RESID 162 (M): N 118.882 118.882 116.370 2.512 RESID 162 (M): C 176.597 176.597 177.427 -0.830 RESID 162 (M): CA 52.646 52.646 57.799 -5.153 RESID 162 (M): CB 30.488 30.488 33.711 -3.223 RESID 162 (M): H 8.420 8.420 8.405 0.015 RESID 163 (Q): N 119.366 119.366 117.174 2.192 RESID 163 (Q): C 177.397 177.397 176.806 0.591 RESID 163 (Q): CA 59.176 59.176 58.334 0.842 RESID 163 (Q): CB 26.093 26.093 26.998 -0.905 RESID 163 (Q): H 8.615 8.615 8.091 0.523 RESID 164 (V): N 116.957 116.957 120.392 -3.435 RESID 164 (V): C 175.459 175.459 177.498 -2.039 RESID 164 (V): CA 62.852 62.852 65.827 -2.975 RESID 164 (V): CB 30.089 30.089 31.361 -1.272 RESID 164 (V): H 7.938 7.938 7.992 -0.054 RESID 165 (L): N 117.124 117.124 119.381 -2.257 RESID 165 (L): C 177.714 177.714 178.254 -0.540 RESID 165 (L): CA 55.683 55.683 58.073 -2.390 RESID 165 (L): CB 39.678 39.678 41.900 -2.222 RESID 165 (L): H 7.741 7.741 7.714 0.027 RESID 166 (V): N 119.434 119.434 118.189 1.245 RESID 166 (V): C 176.817 176.817 177.984 -1.167 RESID 166 (V): CA 66.848 66.848 65.511 1.337 RESID 166 (V): CB 29.370 29.370 31.087 -1.717 RESID 166 (V): H 7.342 7.342 7.838 -0.496 RESID 167 (S): N 110.775 110.775 115.862 -5.087 RESID 167 (S): C 176.737 176.737 176.859 -0.122 RESID 167 (S): CA 60.215 60.215 62.166 -1.951 RESID 167 (S): CB 61.654 61.654 62.472 -0.818 RESID 167 (S): H 8.099 8.099 8.653 -0.554 RESID 168 (R): N 122.916 122.916 120.799 2.117 RESID 168 (R): C 175.439 175.439 177.892 -2.453 RESID 168 (R): CA 60.615 60.615 57.329 3.286 RESID 168 (R): CB 28.011 28.011 29.758 -1.747 RESID 168 (R): H 6.596 6.596 7.556 -0.960 RESID 169 (I): N 118.335 118.335 120.533 -2.198 RESID 169 (I): C 177.779 177.779 177.701 0.078 RESID 169 (I): CA 64.131 64.131 65.391 -1.260 RESID 169 (I): CB 36.961 36.961 37.636 -0.675 RESID 169 (I): H 7.928 7.928 7.603 0.325 RESID 170 (A): N 119.271 119.271 120.765 -1.494 RESID 170 (A): C 179.195 179.195 179.129 0.066 RESID 170 (A): CA 53.902 53.902 55.316 -1.413 RESID 170 (A): CB 16.824 16.824 17.793 -0.969 RESID 170 (A): H 7.672 7.672 8.234 -0.562 RESID 171 (A): N 120.393 120.393 121.591 -1.198 RESID 171 (A): C 180.833 180.833 179.408 1.425 RESID 171 (A): CA 54.142 54.142 54.587 -0.445 RESID 171 (A): CB 16.504 16.504 17.680 -1.176 RESID 171 (A): H 7.258 7.258 7.133 0.125 RESID 172 (W): N 121.501 121.501 118.315 3.186 RESID 172 (W): C 179.350 179.350 178.551 0.799 RESID 172 (W): CA 57.019 57.019 58.856 -1.837 RESID 172 (W): CB 27.292 27.292 28.615 -1.323 RESID 172 (W): H 8.936 8.936 7.446 1.490 RESID 173 (M): N 117.211 117.211 119.885 -2.674 RESID 173 (M): C 176.158 176.158 178.276 -2.118 RESID 173 (M): CA 60.238 60.238 59.260 0.978 RESID 173 (M): CB 28.833 28.833 32.893 -4.060 RESID 173 (M): H 8.885 8.885 8.651 0.234 RESID 174 (A): N 120.901 120.901 120.308 0.593 RESID 174 (A): C 178.875 178.875 179.607 -0.732 RESID 174 (A): CA 54.861 54.861 55.411 -0.550 RESID 174 (A): CB 16.687 16.687 18.056 -1.369 RESID 174 (A): H 8.206 8.206 8.365 -0.159 RESID 175 (T): N 116.591 116.591 117.121 -0.530 RESID 175 (T): C 174.782 174.782 176.683 -1.901 RESID 175 (T): CA 66.209 66.209 66.633 -0.424 RESID 175 (T): CB 68.046 68.046 68.745 -0.699 RESID 175 (T): H 8.530 8.530 7.595 0.935 RESID 176 (Y): N 123.375 123.375 123.233 0.142 RESID 176 (Y): C 179.255 179.255 177.270 1.985 RESID 176 (Y): CA 62.373 62.373 59.866 2.507 RESID 176 (Y): CB 37.863 37.863 38.523 -0.660 RESID 176 (Y): H 8.822 8.822 8.515 0.307 RESID 177 (L): N 119.511 119.511 121.225 -1.714 RESID 177 (L): C 177.979 177.979 178.304 -0.325 RESID 177 (L): CA 58.457 58.457 58.564 -0.107 RESID 177 (L): CB 41.276 41.276 41.833 -0.557 RESID 177 (L): H 8.759 8.759 8.786 -0.027 RESID 178 (N): N 117.233 117.233 116.493 0.740 RESID 178 (N): C 176.021 176.021 176.699 -0.678 RESID 178 (N): CA 55.843 55.843 55.899 -0.056 RESID 178 (N): CB 38.103 38.103 38.451 -0.348 RESID 178 (N): H 8.333 8.333 7.739 0.594 RESID 179 (D): N 115.264 115.264 119.262 -3.998 RESID 179 (D): C 177.557 177.557 176.787 0.770 RESID 179 (D): CA 55.900 55.900 57.069 -1.169 RESID 179 (D): CB 39.279 39.279 41.459 -2.180 RESID 179 (D): H 8.451 8.451 7.880 0.571 RESID 180 (H): N 111.728 111.728 115.461 -3.733 RESID 180 (H): C 175.479 175.479 177.077 -1.598 RESID 180 (H): CA 55.421 55.421 56.323 -0.902 RESID 180 (H): CB 29.609 29.609 32.724 -3.115 RESID 180 (H): H 8.073 8.073 7.604 0.469 RESID 181 (L): N 116.833 116.833 122.077 -5.244 RESID 181 (L): C 176.160 176.160 178.329 -2.169 RESID 181 (L): CA 55.021 55.021 59.050 -4.029 RESID 181 (L): CB 41.756 41.756 41.890 -0.134 RESID 181 (L): H 7.183 7.183 7.640 -0.457 RESID 182 (E): N 121.364 121.364 118.661 2.703 RESID 182 (E): CA 61.014 61.014 61.780 -0.766 RESID 182 (E): CB 25.956 25.956 27.530 -1.574 RESID 182 (E): H 8.596 8.596 8.720 -0.124 RESID 184 (W): N 117.804 117.804 118.179 -0.375 RESID 184 (W): C 179.217 179.217 177.549 1.668 RESID 184 (W): CA 65.672 65.672 58.722 6.950 RESID 184 (W): CB 29.073 29.073 30.350 -1.277 RESID 184 (W): H 7.070 7.070 7.664 -0.594 RESID 185 (I): N 121.825 121.825 119.357 2.468 RESID 185 (I): C 178.655 178.655 178.521 0.134 RESID 185 (I): CA 65.272 65.272 64.973 0.299 RESID 185 (I): CB 35.945 35.945 37.849 -1.903 RESID 185 (I): H 8.396 8.396 8.551 -0.155 RESID 186 (Q): N 116.489 116.489 116.194 0.295 RESID 186 (Q): C 179.035 179.035 176.362 2.673 RESID 186 (Q): CA 57.818 57.818 57.018 0.800 RESID 186 (Q): CB 26.813 26.813 27.773 -0.960 RESID 186 (Q): H 8.374 8.374 8.033 0.341 RESID 187 (E): N 118.764 118.764 119.311 -0.547 RESID 187 (E): C 176.458 176.458 177.451 -0.993 RESID 187 (E): CA 57.019 57.019 56.767 0.252 RESID 187 (E): CB 28.411 28.411 31.053 -2.642 RESID 187 (E): H 7.515 7.515 7.690 -0.175 RESID 188 (N): N 116.561 116.561 116.563 -0.002 RESID 188 (N): C 173.620 173.620 174.683 -1.063 RESID 188 (N): CA 52.863 52.863 53.264 -0.401 RESID 188 (N): CB 36.721 36.721 39.473 -2.752 RESID 188 (N): H 7.092 7.092 7.725 -0.633 RESID 189 (G): N 104.897 104.897 103.703 1.194 RESID 189 (G): C 175.658 175.658 172.867 2.791 RESID 189 (G): CA 44.792 44.792 44.398 0.394 RESID 189 (G): H 7.339 7.339 7.279 0.060 RESID 190 (G): N 108.292 108.292 109.354 -1.062 RESID 190 (G): C 173.021 173.021 174.652 -1.631 RESID 190 (G): CA 43.354 43.354 45.322 -1.968 RESID 190 (G): H 8.462 8.462 9.327 -0.865 RESID 191 (W): N 118.031 118.031 121.499 -3.468 RESID 191 (W): C 178.136 178.136 177.179 0.957 RESID 191 (W): CA 59.416 59.416 60.062 -0.646 RESID 191 (W): CB 28.650 28.650 29.014 -0.364 RESID 191 (W): H 8.673 8.673 8.331 0.342 RESID 192 (D): N 117.298 117.298 118.836 -1.538 RESID 192 (D): C 179.058 179.058 177.758 1.300 RESID 192 (D): CA 56.859 56.859 56.218 0.641 RESID 192 (D): CB 39.279 39.279 39.280 -0.001 RESID 192 (D): H 8.846 8.846 7.952 0.894 RESID 193 (T): N 116.061 116.061 113.845 2.216 RESID 193 (T): C 174.979 174.979 176.282 -1.303 RESID 193 (T): CA 65.649 65.649 64.363 1.286 RESID 193 (T): CB 67.327 67.327 68.372 -1.045 RESID 193 (T): H 7.431 7.431 7.225 0.206 RESID 194 (F): N 121.789 121.789 123.017 -1.228 RESID 194 (F): C 176.418 176.418 177.467 -1.049 RESID 194 (F): CA 61.014 61.014 61.166 -0.152 RESID 194 (F): CB 36.881 36.881 39.247 -2.366 RESID 194 (F): H 6.527 6.527 8.216 -1.689 RESID 195 (V): N 116.988 116.988 118.615 -1.627 RESID 195 (V): C 178.078 178.078 177.907 0.171 RESID 195 (V): CA 65.752 65.752 66.056 -0.304 RESID 195 (V): CB 30.488 30.488 30.563 -0.075 RESID 195 (V): H 7.747 7.747 7.922 -0.175 RESID 196 (E): N 120.171 120.171 119.270 0.901 RESID 196 (E): C 177.976 177.976 177.827 0.149 RESID 196 (E): CA 58.320 58.320 59.263 -0.943 RESID 196 (E): CB 28.673 28.673 29.292 -0.619 RESID 196 (E): H 7.497 7.497 7.991 -0.494 RESID 197 (L): N 117.210 117.210 114.056 3.154 RESID 197 (L): C 178.376 178.376 176.199 2.177 RESID 197 (L): CA 55.900 55.900 54.859 1.041 RESID 197 (L): CB 42.395 42.395 41.578 0.817 RESID 197 (L): H 7.626 7.626 7.326 0.300 RESID 198 (Y): N 115.681 115.681 120.252 -4.571 RESID 198 (Y): C 176.577 176.577 176.157 0.420 RESID 198 (Y): CA 58.377 58.377 58.928 -0.551 RESID 198 (Y): CB 37.521 37.521 39.970 -2.449 RESID 198 (Y): H 8.081 8.081 7.733 0.348 RESID 199 (G): N 108.201 108.201 107.156 1.045 RESID 199 (G): C 173.640 173.640 175.226 -1.586 RESID 199 (G): CA 44.553 44.553 45.356 -0.803 RESID 199 (G): H 8.032 8.032 8.004 0.028 RESID 200 (N): N 118.385 118.385 118.746 -0.361 RESID 200 (N): C 175.081 175.081 174.405 0.676 RESID 200 (N): CA 52.784 52.784 52.771 0.013 RESID 200 (N): CB 37.441 37.441 38.867 -1.426 RESID 200 (N): H 8.300 8.300 8.193 0.107 N HA C CA CB H RESID 6 (Q): 3.363 ----- 0.334 -0.079 1.194 -0.194 RESID 7 (S): 1.290 ----- -0.332 -4.608 -0.961 -0.631 RESID 8 (N): -1.321 ----- 0.073 -2.669 -1.635 0.483 RESID 9 (R): -2.412 ----- -1.447 -1.304 1.143 -0.914 RESID 10 (E): -2.489 ----- 0.268 -3.758 -0.090 -0.372 RESID 11 (L): -0.497 ----- -0.896 -0.668 -1.493 0.267 RESID 12 (V): -2.193 ----- -2.088 -0.137 -0.212 -0.389 RESID 13 (V): 0.911 ----- 1.194 0.053 -2.013 0.213 RESID 14 (D): -2.249 ----- -0.875 0.115 1.145 0.002 RESID 15 (F): -1.357 ----- 0.374 1.226 -0.768 -0.057 RESID 16 (L): -4.313 ----- -2.746 -0.963 -1.433 0.503 RESID 17 (S): -1.313 ----- 0.561 -0.131 -2.043 0.042 RESID 18 (Y): 1.467 ----- 0.179 -1.739 -1.974 0.096 RESID 19 (K): 0.201 ----- 0.996 -1.767 -3.125 0.395 RESID 20 (L): -0.225 ----- 2.688 1.628 -2.423 0.599 RESID 21 (S): 4.804 ----- 3.820 1.860 -0.726 1.047 RESID 22 (Q): 1.661 ----- 1.678 0.212 -2.410 0.124 RESID 23 (K): -0.373 ----- 0.768 -3.375 -2.790 -1.081 RESID 24 (G): -4.477 ----- 1.182 -0.509 ----- -0.524 RESID 25 (Y): 3.753 ----- 0.084 2.655 1.574 0.571 RESID 26 (S): -6.595 ----- -2.109 -2.962 -0.095 0.356 RESID 27 (W): 5.334 ----- -3.239 0.000 0.328 1.162 RESID 28 (S): -0.559 ----- -2.614 5.867 -0.194 0.025 RESID 29 (Q): -0.133 ----- 1.008 -2.856 -0.618 -0.429 RESID 30 (F): -3.894 ----- 0.143 -2.494 -2.743 -1.166 RESID 87 (A): -0.226 ----- -1.259 -2.502 -1.827 -0.664 RESID 88 (A): 1.659 ----- -0.555 3.541 0.037 0.290 RESID 89 (V): 0.490 ----- 0.194 -4.220 -0.381 -0.507 RESID 90 (K): 2.251 ----- -2.885 -3.775 -3.067 0.296 RESID 91 (Q): -2.762 ----- -1.080 -0.430 -0.904 0.458 RESID 92 (A): -4.040 ----- -0.244 -1.189 -1.585 -0.922 RESID 93 (L): 2.105 ----- -0.308 0.548 0.035 0.221 RESID 94 (R): -2.216 ----- -0.184 0.138 -1.652 0.324 RESID 95 (E): -3.700 ----- 0.727 -1.486 -1.304 -0.583 RESID 96 (A): 2.019 ----- 1.212 -0.814 -0.661 0.850 RESID 97 (G): 1.249 ----- 1.899 -1.285 ----- 0.860 RESID 98 (D): 0.188 ----- 0.090 -1.114 -2.816 -0.306 RESID 99 (E): 0.683 ----- 0.392 -5.681 -1.123 0.019 RESID 100 (F): 2.018 ----- 0.822 -3.642 0.783 0.464 RESID 101 (E): -3.940 ----- -1.737 -2.599 -1.203 -0.353 RESID 102 (L): 0.683 ----- ----- -1.369 -0.812 -0.493 RESID 103 (R): -2.851 ----- -0.513 0.545 -0.055 -0.174 RESID 104 (Y): -0.480 ----- -2.504 -0.450 -2.192 -0.188 RESID 105 (R): 0.876 ----- 1.333 1.012 -1.455 -1.326 RESID 106 (R): -0.854 ----- 1.329 1.553 -2.716 0.592 RESID 107 (A): -0.456 ----- -2.272 0.435 0.378 0.101 RESID 108 (F): 0.637 ----- 0.192 0.322 3.007 0.506 RESID 109 (S): -1.442 ----- 0.229 -1.692 -2.468 -0.036 RESID 110 (D): -3.355 ----- -0.305 -1.618 -2.563 -0.185 RESID 111 (L): 0.897 ----- 0.287 -1.186 -1.052 -0.526 RESID 112 (T): -2.309 ----- -0.350 -1.424 -1.125 0.286 RESID 113 (S): -1.786 ----- -0.884 -1.137 -0.827 -0.253 RESID 114 (Q): -4.111 ----- -1.493 -1.856 -0.687 -0.511 RESID 115 (L): 0.748 ----- -1.043 -0.759 -0.437 -0.784 RESID 116 (H): 2.066 ----- -0.207 -0.741 -0.870 0.205 RESID 117 (I): 7.368 ----- 0.898 -1.295 1.403 0.415 RESID 118 (T): -2.638 ----- ----- -1.842 -5.279 0.081 RESID 120 (G): 1.698 ----- 6.892 -1.206 ----- 0.563 RESID 121 (T): -2.932 ----- 4.335 -0.068 -2.604 -0.347 RESID 122 (A): -3.172 ----- 0.456 -1.113 -2.453 -0.449 RESID 123 (Y): 5.027 ----- -1.182 1.381 -2.229 1.041 RESID 124 (Q): -6.123 ----- -0.283 -0.283 -1.953 0.849 RESID 125 (S): -1.392 ----- 3.358 -0.029 -1.355 -0.366 RESID 126 (F): -10.237 ----- -1.968 0.157 -1.425 -1.316 RESID 127 (E): 0.655 ----- -2.399 -1.626 -0.194 0.618 RESID 128 (Q): -4.704 ----- -0.200 -0.546 -1.525 -0.548 RESID 129 (V): -0.850 ----- -0.420 -0.901 -1.234 -0.555 RESID 130 (V): -0.154 ----- 0.001 -0.927 -1.043 -0.675 RESID 131 (N): 0.260 ----- 1.557 -1.758 -2.400 0.023 RESID 132 (E): -1.392 ----- -0.188 -0.975 -1.925 -0.401 RESID 133 (L): -0.112 ----- 0.207 -0.657 -1.698 -0.000 RESID 134 (F): -3.992 ----- -0.757 -3.149 -0.273 -0.464 RESID 135 (R): 5.457 ----- 0.031 0.737 -2.688 -0.443 RESID 136 (D): 0.494 ----- -1.546 -1.126 -5.090 1.038 RESID 137 (G): -0.821 ----- -1.793 -2.192 ----- -0.877 RESID 138 (V): -3.726 ----- -0.734 0.096 1.246 -0.267 RESID 139 (N): -7.111 ----- -0.531 -0.819 -2.039 -1.378 RESID 140 (W): -8.146 ----- 0.894 1.360 -0.553 -1.035 RESID 141 (G): -0.169 ----- 2.261 0.620 ----- -0.781 RESID 142 (R): -1.583 ----- -0.691 -0.492 -0.553 0.175 RESID 143 (I): 1.560 ----- 0.661 1.713 -2.312 -0.084 RESID 144 (V): 1.523 ----- -0.020 0.814 -0.149 0.922 RESID 145 (A): -1.537 ----- -0.985 -0.939 -1.211 0.112 RESID 146 (F): -0.724 ----- 2.228 -0.896 -1.276 -0.310 RESID 147 (F): 2.293 ----- -0.212 -3.274 0.934 -0.733 RESID 148 (S): -1.745 ----- 1.197 0.936 -0.403 0.524 RESID 149 (F): 2.969 ----- -1.687 -2.327 -1.151 0.860 RESID 150 (G): -0.033 ----- 0.246 0.331 ----- 0.036 RESID 151 (G): -2.711 ----- -1.704 0.249 ----- 0.425 RESID 152 (A): -0.774 ----- -1.635 -0.581 -1.299 0.033 RESID 153 (L): -1.157 ----- 1.262 -1.121 -1.030 0.204 RESID 154 (C): -0.135 ----- 0.380 -2.358 -0.798 -0.462 RESID 155 (V): -3.742 ----- -2.713 -0.984 -0.103 0.509 RESID 156 (E): 0.721 ----- -0.980 3.115 -1.496 0.089 RESID 157 (S): -2.959 ----- -0.904 0.137 -2.440 -0.209 RESID 158 (V): -0.797 ----- -3.370 1.292 -1.375 -0.197 RESID 159 (D): 1.595 ----- 0.166 0.040 -1.027 0.008 RESID 160 (K): -2.484 ----- -0.672 -0.658 -2.478 0.089 RESID 161 (E): -3.440 ----- -0.972 -1.483 -2.818 -0.226 RESID 162 (M): 2.512 ----- -0.830 -5.153 -3.223 0.015 RESID 163 (Q): 2.192 ----- 0.591 0.842 -0.905 0.523 RESID 164 (V): -3.435 ----- -2.039 -2.975 -1.272 -0.054 RESID 165 (L): -2.257 ----- -0.540 -2.390 -2.222 0.027 RESID 166 (V): 1.245 ----- -1.167 1.337 -1.717 -0.496 RESID 167 (S): -5.087 ----- -0.122 -1.951 -0.818 -0.554 RESID 168 (R): 2.117 ----- -2.453 3.286 -1.747 -0.960 RESID 169 (I): -2.198 ----- 0.078 -1.260 -0.675 0.325 RESID 170 (A): -1.494 ----- 0.066 -1.413 -0.969 -0.562 RESID 171 (A): -1.198 ----- 1.425 -0.445 -1.176 0.125 RESID 172 (W): 3.186 ----- 0.799 -1.837 -1.323 1.490 RESID 173 (M): -2.674 ----- -2.118 0.978 -4.060 0.234 RESID 174 (A): 0.593 ----- -0.732 -0.550 -1.369 -0.159 RESID 175 (T): -0.530 ----- -1.901 -0.424 -0.699 0.935 RESID 176 (Y): 0.142 ----- 1.985 2.507 -0.660 0.307 RESID 177 (L): -1.714 ----- -0.325 -0.107 -0.557 -0.027 RESID 178 (N): 0.740 ----- -0.678 -0.056 -0.348 0.594 RESID 179 (D): -3.998 ----- 0.770 -1.169 -2.180 0.571 RESID 180 (H): -3.733 ----- -1.598 -0.902 -3.115 0.469 RESID 181 (L): -5.244 ----- -2.169 -4.029 -0.134 -0.457 RESID 182 (E): 2.703 ----- ----- -0.766 -1.574 -0.124 RESID 184 (W): -0.375 ----- 1.668 6.950 -1.277 -0.594 RESID 185 (I): 2.468 ----- 0.134 0.299 -1.903 -0.155 RESID 186 (Q): 0.295 ----- 2.673 0.800 -0.960 0.341 RESID 187 (E): -0.547 ----- -0.993 0.252 -2.642 -0.175 RESID 188 (N): -0.002 ----- -1.063 -0.401 -2.752 -0.633 RESID 189 (G): 1.194 ----- 2.791 0.394 ----- 0.060 RESID 190 (G): -1.062 ----- -1.631 -1.968 ----- -0.865 RESID 191 (W): -3.468 ----- 0.957 -0.646 -0.364 0.342 RESID 192 (D): -1.538 ----- 1.300 0.641 -0.001 0.894 RESID 193 (T): 2.216 ----- -1.303 1.286 -1.045 0.206 RESID 194 (F): -1.228 ----- -1.049 -0.152 -2.366 -1.689 RESID 195 (V): -1.627 ----- 0.171 -0.304 -0.075 -0.175 RESID 196 (E): 0.901 ----- 0.149 -0.943 -0.619 -0.494 RESID 197 (L): 3.154 ----- 2.177 1.041 0.817 0.300 RESID 198 (Y): -4.571 ----- 0.420 -0.551 -2.449 0.348 RESID 199 (G): 1.045 ----- -1.586 -0.803 ----- 0.028 RESID 200 (N): -0.361 ----- 0.676 0.013 -1.426 0.107 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 138 Average Difference: 0.752 +/- 2.763 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: 1.557 ppm Count: 135 Average Difference: 0.128 +/- 1.557 ppm DATA CS_STAT_INFO CA RMS: 1.907 ppm Count: 138 Average Difference: 0.602 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 128 Average Difference: 1.229 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 138 Average Difference: 0.045 +/- 0.573 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.762 -4.591 RESID 5 (S): C 174.320 174.320 174.430 -0.110 RESID 5 (S): CA 57.898 57.898 58.527 -0.629 RESID 5 (S): CB 62.533 62.533 63.748 -1.214 RESID 5 (S): H 8.224 8.224 8.775 -0.551 RESID 6 (Q): N 122.369 122.369 118.313 4.056 RESID 6 (Q): C 176.418 176.418 175.932 0.486 RESID 6 (Q): CA 55.900 55.900 56.036 -0.136 RESID 6 (Q): CB 28.810 28.810 27.613 1.197 RESID 6 (Q): H 8.337 8.337 8.441 -0.104 RESID 7 (S): N 116.584 116.584 114.984 1.600 RESID 7 (S): C 175.859 175.859 176.121 -0.262 RESID 7 (S): CA 56.260 56.260 60.772 -4.512 RESID 7 (S): CB 61.916 61.916 62.858 -0.942 RESID 7 (S): H 8.221 8.221 8.838 -0.617 RESID 8 (N): N 119.373 119.373 120.917 -1.544 RESID 8 (N): C 177.259 177.259 177.099 0.160 RESID 8 (N): CA 53.207 53.207 55.800 -2.593 RESID 8 (N): CB 36.664 36.664 38.367 -1.702 RESID 8 (N): H 8.375 8.375 7.847 0.528 RESID 9 (R): N 119.039 119.039 121.617 -2.578 RESID 9 (R): C 176.977 176.977 178.447 -1.470 RESID 9 (R): CA 58.006 58.006 59.351 -1.345 RESID 9 (R): CB 31.310 31.310 30.222 1.088 RESID 9 (R): H 7.815 7.815 8.649 -0.835 RESID 10 (E): N 117.158 117.158 119.447 -2.289 RESID 10 (E): C 179.475 179.475 179.127 0.348 RESID 10 (E): CA 55.497 55.497 59.453 -3.956 RESID 10 (E): CB 28.993 28.993 29.131 -0.138 RESID 10 (E): H 7.949 7.949 8.346 -0.397 RESID 11 (L): N 119.880 119.880 120.371 -0.491 RESID 11 (L): C 178.096 178.096 178.872 -0.776 RESID 11 (L): CA 57.201 57.201 57.839 -0.638 RESID 11 (L): CB 39.918 39.918 41.334 -1.416 RESID 11 (L): H 7.807 7.807 7.477 0.330 RESID 12 (V): N 117.702 117.702 119.576 -1.874 RESID 12 (V): C 176.377 176.377 178.523 -2.146 RESID 12 (V): CA 67.088 67.088 67.088 -0.000 RESID 12 (V): CB 30.968 30.968 31.180 -0.212 RESID 12 (V): H 7.690 7.690 8.046 -0.356 RESID 13 (V): N 116.258 116.258 115.689 0.569 RESID 13 (V): C 178.416 178.416 177.344 1.072 RESID 13 (V): CA 65.912 65.912 65.940 -0.028 RESID 13 (V): CB 28.593 28.593 30.727 -2.134 RESID 13 (V): H 8.225 8.225 7.950 0.275 RESID 14 (D): N 120.362 120.362 122.265 -1.903 RESID 14 (D): C 177.040 177.040 177.861 -0.821 RESID 14 (D): CA 57.978 57.978 57.422 0.556 RESID 14 (D): CB 42.258 42.258 41.109 1.149 RESID 14 (D): H 7.967 7.967 8.007 -0.040 RESID 15 (F): N 119.747 119.747 120.298 -0.551 RESID 15 (F): C 177.876 177.876 177.265 0.611 RESID 15 (F): CA 62.475 62.475 61.069 1.406 RESID 15 (F): CB 38.582 38.582 39.117 -0.535 RESID 15 (F): H 8.308 8.308 8.395 -0.087 RESID 16 (L): N 116.203 116.203 119.875 -3.672 RESID 16 (L): C 175.618 175.618 178.404 -2.786 RESID 16 (L): CA 57.578 57.578 58.096 -0.518 RESID 16 (L): CB 40.340 40.340 41.756 -1.416 RESID 16 (L): H 8.718 8.718 7.955 0.763 RESID 17 (S): N 113.607 113.607 115.288 -1.681 RESID 17 (S): C 176.980 176.980 176.417 0.563 RESID 17 (S): CA 62.150 62.150 62.157 -0.007 RESID 17 (S): CB 60.854 60.854 62.734 -1.880 RESID 17 (S): H 8.338 8.338 8.191 0.147 RESID 18 (Y): N 124.591 124.591 122.079 2.512 RESID 18 (Y): C 177.996 177.996 176.662 1.334 RESID 18 (Y): CA 59.279 59.279 60.833 -1.554 RESID 18 (Y): CB 36.345 36.345 38.475 -2.130 RESID 18 (Y): H 8.228 8.228 7.897 0.331 RESID 19 (K): N 119.761 119.761 118.261 1.500 RESID 19 (K): C 179.841 179.841 178.437 1.404 RESID 19 (K): CA 56.083 56.083 57.035 -0.952 RESID 19 (K): CB 28.650 28.650 32.571 -3.921 RESID 19 (K): H 8.230 8.230 7.305 0.925 RESID 20 (L): N 118.077 118.077 120.132 -2.055 RESID 20 (L): C 179.654 179.654 177.280 2.374 RESID 20 (L): CA 57.978 57.978 56.965 1.013 RESID 20 (L): CB 39.438 39.438 41.814 -2.376 RESID 20 (L): H 8.534 8.534 8.190 0.344 RESID 21 (S): N 117.073 117.073 111.936 5.137 RESID 21 (S): C 178.204 178.204 174.585 3.619 RESID 21 (S): CA 60.375 60.375 58.675 1.700 RESID 21 (S): CB 61.836 61.836 62.575 -0.739 RESID 21 (S): H 8.239 8.239 7.539 0.700 RESID 22 (Q): N 122.767 122.767 121.436 1.331 RESID 22 (Q): C 176.997 176.997 175.610 1.387 RESID 22 (Q): CA 57.578 57.578 57.801 -0.223 RESID 22 (Q): CB 27.132 27.132 29.491 -2.359 RESID 22 (Q): H 7.632 7.632 7.604 0.028 RESID 23 (K): N 116.016 116.016 115.983 0.033 RESID 23 (K): C 175.419 175.419 174.529 0.890 RESID 23 (K): CA 52.943 52.943 56.335 -3.392 RESID 23 (K): CB 31.048 31.048 34.013 -2.965 RESID 23 (K): H 7.167 7.167 8.151 -0.984 RESID 24 (G): N 105.329 105.329 109.186 -3.857 RESID 24 (G): C 173.680 173.680 172.854 0.826 RESID 24 (G): CA 44.313 44.313 45.041 -0.728 RESID 24 (G): H 7.504 7.504 7.999 -0.495 RESID 25 (Y): N 119.528 119.528 117.008 2.520 RESID 25 (Y): C 174.779 174.779 174.750 0.029 RESID 25 (Y): CA 57.761 57.761 55.618 2.143 RESID 25 (Y): CB 39.301 39.301 37.058 2.243 RESID 25 (Y): H 7.817 7.817 7.317 0.500 RESID 26 (S): N 115.815 115.815 122.426 -6.611 RESID 26 (S): C 173.860 173.860 175.823 -1.963 RESID 26 (S): CA 56.083 56.083 58.007 -1.924 RESID 26 (S): CB 63.275 63.275 63.528 -0.252 RESID 26 (S): H 8.475 8.475 7.827 0.648 RESID 27 (W): N 126.476 126.476 121.103 5.373 RESID 27 (W): C 174.141 174.141 176.986 -2.845 RESID 27 (W): CA 58.400 58.400 57.861 0.539 RESID 27 (W): CB 29.210 29.210 29.098 0.112 RESID 27 (W): H 8.720 8.720 7.803 0.917 RESID 28 (S): N 114.011 114.011 114.257 -0.246 RESID 28 (S): C 172.859 172.859 175.405 -2.546 RESID 28 (S): CA 66.186 66.186 60.226 5.960 RESID 28 (S): CB 61.996 61.996 62.346 -0.350 RESID 28 (S): H 8.034 8.034 7.672 0.362 RESID 29 (Q): N 120.138 120.138 119.646 0.492 RESID 29 (Q): C 177.250 177.250 176.698 0.552 RESID 29 (Q): CA 55.170 55.170 57.696 -2.526 RESID 29 (Q): CB 28.339 28.339 29.143 -0.804 RESID 29 (Q): H 7.323 7.323 7.294 0.029 RESID 30 (F): N 113.775 113.775 119.346 -5.571 RESID 30 (F): C 176.814 176.814 176.834 -0.020 RESID 30 (F): CA 56.163 56.163 59.427 -3.264 RESID 30 (F): CB 37.840 37.840 39.486 -1.646 RESID 30 (F): H 6.778 6.778 7.646 -0.868 RESID 87 (A): N 124.732 124.732 125.528 -0.796 RESID 87 (A): C 175.941 175.941 177.098 -1.157 RESID 87 (A): CA 49.850 49.850 52.341 -2.491 RESID 87 (A): CB 17.566 17.566 19.419 -1.853 RESID 87 (A): H 8.079 8.079 8.959 -0.880 RESID 88 (A): N 121.664 121.664 120.213 1.451 RESID 88 (A): C 177.523 177.523 177.745 -0.222 RESID 88 (A): CA 56.151 56.151 52.310 3.841 RESID 88 (A): CB 17.463 17.463 16.980 0.483 RESID 88 (A): H 7.951 7.951 7.676 0.275 RESID 89 (V): N 119.415 119.415 119.335 0.080 RESID 89 (V): C 176.857 176.857 176.637 0.220 RESID 89 (V): CA 61.836 61.836 66.086 -4.250 RESID 89 (V): CB 31.071 31.071 31.415 -0.344 RESID 89 (V): H 8.161 8.161 8.484 -0.323 RESID 90 (K): N 121.221 121.221 119.070 2.151 RESID 90 (K): C 175.559 175.559 178.421 -2.862 RESID 90 (K): CA 56.083 56.083 59.923 -3.840 RESID 90 (K): CB 28.913 28.913 31.905 -2.992 RESID 90 (K): H 8.529 8.529 8.291 0.238 RESID 91 (Q): N 115.879 115.879 118.388 -2.509 RESID 91 (Q): C 176.950 176.950 178.087 -1.137 RESID 91 (Q): CA 57.921 57.921 58.267 -0.345 RESID 91 (Q): CB 27.235 27.235 28.094 -0.859 RESID 91 (Q): H 7.973 7.973 7.662 0.311 RESID 92 (A): N 119.538 119.538 123.590 -4.052 RESID 92 (A): C 179.537 179.537 179.818 -0.281 RESID 92 (A): CA 54.245 54.245 55.465 -1.220 RESID 92 (A): CB 16.767 16.767 18.403 -1.636 RESID 92 (A): H 7.661 7.661 8.437 -0.776 RESID 93 (L): N 120.236 120.236 118.203 2.033 RESID 93 (L): C 179.075 179.075 179.168 -0.093 RESID 93 (L): CA 57.787 57.787 57.001 0.786 RESID 93 (L): CB 40.557 40.557 40.370 0.187 RESID 93 (L): H 8.544 8.544 8.206 0.338 RESID 94 (R): N 118.361 118.361 120.719 -2.358 RESID 94 (R): C 178.396 178.396 178.525 -0.129 RESID 94 (R): CA 59.736 59.736 59.702 0.034 RESID 94 (R): CB 28.091 28.091 29.669 -1.578 RESID 94 (R): H 8.057 8.057 7.865 0.192 RESID 95 (E): N 115.851 115.851 119.277 -3.426 RESID 95 (E): C 179.794 179.794 178.988 0.806 RESID 95 (E): CA 58.217 58.217 59.822 -1.605 RESID 95 (E): CB 28.091 28.091 29.401 -1.310 RESID 95 (E): H 7.737 7.737 8.280 -0.543 RESID 96 (A): N 122.958 122.958 121.272 1.686 RESID 96 (A): C 181.313 181.313 180.060 1.253 RESID 96 (A): CA 54.302 54.302 55.178 -0.876 RESID 96 (A): CB 17.703 17.703 18.206 -0.503 RESID 96 (A): H 8.824 8.824 7.826 0.998 RESID 97 (G): N 108.363 108.363 106.688 1.675 RESID 97 (G): C 178.177 178.177 176.355 1.822 RESID 97 (G): CA 45.991 45.991 47.355 -1.363 RESID 97 (G): H 9.088 9.088 8.390 0.698 RESID 98 (D): N 122.197 122.197 122.393 -0.196 RESID 98 (D): C 178.715 178.715 178.842 -0.127 RESID 98 (D): CA 57.019 57.019 57.370 -0.351 RESID 98 (D): CB 38.479 38.479 40.950 -2.471 RESID 98 (D): H 8.102 8.102 8.287 -0.185 RESID 99 (E): N 120.103 120.103 119.826 0.277 RESID 99 (E): C 179.513 179.513 179.315 0.198 RESID 99 (E): CA 53.752 53.752 59.408 -5.656 RESID 99 (E): CB 28.491 28.491 29.780 -1.290 RESID 99 (E): H 8.115 8.115 8.409 -0.294 RESID 100 (F): N 120.218 120.218 118.325 1.893 RESID 100 (F): C 178.618 178.618 177.909 0.709 RESID 100 (F): CA 57.460 57.460 60.995 -3.535 RESID 100 (F): CB 40.336 40.336 39.481 0.855 RESID 100 (F): H 8.535 8.535 8.450 0.085 RESID 101 (E): N 117.531 117.531 121.236 -3.705 RESID 101 (E): C 177.339 177.339 179.055 -1.716 RESID 101 (E): CA 57.601 57.601 60.125 -2.524 RESID 101 (E): CB 28.593 28.593 29.801 -1.208 RESID 101 (E): H 8.032 8.032 8.450 -0.418 RESID 102 (L): N 116.641 116.641 116.206 0.435 RESID 102 (L): CA 56.588 56.588 57.926 -1.339 RESID 102 (L): CB 40.773 40.773 41.620 -0.847 RESID 102 (L): H 7.369 7.369 7.829 -0.460 RESID 103 (R): N 115.854 115.854 118.580 -2.726 RESID 103 (R): C 177.605 177.605 177.842 -0.237 RESID 103 (R): CA 58.987 58.987 58.292 0.695 RESID 103 (R): CB 31.150 31.150 31.046 0.104 RESID 103 (R): H 7.472 7.472 7.733 -0.261 RESID 104 (Y): N 119.078 119.078 119.245 -0.167 RESID 104 (Y): C 174.962 174.962 177.534 -2.572 RESID 104 (Y): CA 60.841 60.841 61.335 -0.494 RESID 104 (Y): CB 36.628 36.628 38.634 -2.006 RESID 104 (Y): H 7.904 7.904 7.562 0.342 RESID 105 (R): N 119.378 119.378 118.489 0.889 RESID 105 (R): C 178.395 178.395 177.106 1.289 RESID 105 (R): CA 57.921 57.921 57.000 0.921 RESID 105 (R): CB 27.794 27.794 29.318 -1.524 RESID 105 (R): H 7.195 7.195 8.690 -1.495 RESID 106 (R): N 118.875 118.875 119.583 -0.708 RESID 106 (R): C 177.257 177.257 175.943 1.314 RESID 106 (R): CA 56.915 56.915 55.437 1.478 RESID 106 (R): CB 27.554 27.554 30.240 -2.686 RESID 106 (R): H 8.452 8.452 7.922 0.530 RESID 107 (A): N 121.864 121.864 122.189 -0.325 RESID 107 (A): C 175.701 175.701 177.691 -1.990 RESID 107 (A): CA 54.644 54.644 54.148 0.497 RESID 107 (A): CB 17.063 17.063 16.752 0.311 RESID 107 (A): H 7.839 7.839 7.679 0.160 RESID 108 (F): N 121.984 121.984 121.577 0.407 RESID 108 (F): C 174.982 174.982 174.634 0.348 RESID 108 (F): CA 57.042 57.042 57.040 0.002 RESID 108 (F): CB 39.838 39.838 37.036 2.802 RESID 108 (F): H 8.392 8.392 7.842 0.550 RESID 109 (S): N 114.585 114.585 117.080 -2.495 RESID 109 (S): C 175.421 175.421 174.356 1.065 RESID 109 (S): CA 55.044 55.044 56.980 -1.936 RESID 109 (S): CB 63.241 63.241 65.496 -2.255 RESID 109 (S): H 7.810 7.810 7.715 0.095 RESID 110 (D): N 119.725 119.725 122.085 -2.360 RESID 110 (D): C 178.196 178.196 178.078 0.118 RESID 110 (D): CA 55.980 55.980 57.112 -1.132 RESID 110 (D): CB 37.840 37.840 40.587 -2.747 RESID 110 (D): H 8.380 8.380 8.567 -0.187 RESID 111 (L): N 120.827 120.827 119.845 0.982 RESID 111 (L): C 178.804 178.804 178.459 0.345 RESID 111 (L): CA 57.099 57.099 58.164 -1.065 RESID 111 (L): CB 40.797 40.797 41.880 -1.083 RESID 111 (L): H 7.783 7.783 8.236 -0.453 RESID 112 (T): N 109.101 109.101 110.841 -1.740 RESID 112 (T): C 177.157 177.157 176.437 0.720 RESID 112 (T): CA 64.690 64.690 65.393 -0.703 RESID 112 (T): CB 67.407 67.407 68.442 -1.035 RESID 112 (T): H 8.331 8.331 7.990 0.341 RESID 113 (S): N 115.811 115.811 116.510 -0.699 RESID 113 (S): C 175.319 175.319 176.221 -0.902 RESID 113 (S): CA 59.736 59.736 60.623 -0.887 RESID 113 (S): CB 62.213 62.213 63.451 -1.238 RESID 113 (S): H 7.645 7.645 7.798 -0.153 RESID 114 (Q): N 118.421 118.421 122.755 -4.334 RESID 114 (Q): C 175.978 175.978 177.827 -1.849 RESID 114 (Q): CA 56.459 56.459 58.223 -1.764 RESID 114 (Q): CB 28.011 28.011 28.697 -0.686 RESID 114 (Q): H 7.614 7.614 8.001 -0.387 RESID 115 (L): N 118.236 118.236 118.369 -0.133 RESID 115 (L): C 176.198 176.198 177.406 -1.208 RESID 115 (L): CA 54.804 54.804 55.951 -1.147 RESID 115 (L): CB 42.555 42.555 42.658 -0.103 RESID 115 (L): H 7.383 7.383 8.163 -0.780 RESID 116 (H): N 119.694 119.694 116.541 3.153 RESID 116 (H): C 174.122 174.122 174.200 -0.078 RESID 116 (H): CA 56.379 56.379 56.627 -0.248 RESID 116 (H): CB 28.251 28.251 29.121 -0.870 RESID 116 (H): H 8.158 8.158 7.765 0.393 RESID 117 (I): N 122.347 122.347 115.070 7.277 RESID 117 (I): C 176.377 176.377 175.636 0.741 RESID 117 (I): CA 60.717 60.717 61.828 -1.111 RESID 117 (I): CB 37.224 37.224 36.424 0.800 RESID 117 (I): H 8.658 8.658 8.131 0.527 RESID 118 (T): N 115.798 115.798 119.021 -3.223 RESID 118 (T): CA 57.921 57.921 59.878 -1.957 RESID 118 (T): CB 63.434 63.434 68.930 -5.496 RESID 118 (T): H 8.227 8.227 8.185 0.042 RESID 120 (G): N 109.574 109.574 108.463 1.111 RESID 120 (G): C 180.495 180.495 173.928 6.567 RESID 120 (G): CA 44.393 44.393 45.889 -1.496 RESID 120 (G): H 8.429 8.429 8.181 0.248 RESID 121 (T): N 113.419 113.419 113.421 -0.002 RESID 121 (T): C 178.096 178.096 175.282 2.814 RESID 121 (T): CA 62.041 62.041 63.616 -1.575 RESID 121 (T): CB 63.994 63.994 67.956 -3.962 RESID 121 (T): H 7.774 7.774 8.468 -0.694 RESID 122 (A): N 121.876 121.876 123.573 -1.697 RESID 122 (A): C 177.397 177.397 177.201 0.196 RESID 122 (A): CA 52.624 52.624 52.696 -0.072 RESID 122 (A): CB 18.525 18.525 19.695 -1.170 RESID 122 (A): H 7.944 7.944 7.992 -0.048 RESID 123 (Y): N 120.931 120.931 113.555 7.376 RESID 123 (Y): C 176.060 176.060 176.728 -0.668 RESID 123 (Y): CA 60.055 60.055 58.943 1.112 RESID 123 (Y): CB 36.482 36.482 38.312 -1.830 RESID 123 (Y): H 8.748 8.748 8.058 0.690 RESID 124 (Q): N 115.002 115.002 121.565 -6.563 RESID 124 (Q): C 178.098 178.098 178.231 -0.133 RESID 124 (Q): CA 58.640 58.640 59.123 -0.483 RESID 124 (Q): CB 26.516 26.516 28.410 -1.894 RESID 124 (Q): H 8.454 8.454 7.925 0.529 RESID 125 (S): N 114.135 114.135 115.639 -1.504 RESID 125 (S): C 179.557 179.557 176.169 3.388 RESID 125 (S): CA 61.357 61.357 61.336 0.021 RESID 125 (S): CB 61.357 61.357 62.702 -1.345 RESID 125 (S): H 7.283 7.283 7.621 -0.338 RESID 126 (F): N 113.327 113.327 123.720 -10.393 RESID 126 (F): C 174.879 174.879 176.818 -1.939 RESID 126 (F): CA 61.117 61.117 60.950 0.167 RESID 126 (F): CB 37.703 37.703 39.050 -1.347 RESID 126 (F): H 6.606 6.606 8.096 -1.490 RESID 127 (E): N 119.398 119.398 118.777 0.621 RESID 127 (E): C 176.857 176.857 179.038 -2.181 RESID 127 (E): CA 58.058 58.058 59.671 -1.613 RESID 127 (E): CB 28.890 28.890 28.913 -0.024 RESID 127 (E): H 8.546 8.546 8.058 0.488 RESID 128 (Q): N 114.754 114.754 119.455 -4.701 RESID 128 (Q): C 178.356 178.356 178.513 -0.157 RESID 128 (Q): CA 58.080 58.080 58.615 -0.535 RESID 128 (Q): CB 26.995 26.995 28.413 -1.418 RESID 128 (Q): H 7.525 7.525 8.224 -0.699 RESID 129 (V): N 118.194 118.194 119.389 -1.195 RESID 129 (V): C 177.756 177.756 178.152 -0.396 RESID 129 (V): CA 65.090 65.090 66.463 -1.373 RESID 129 (V): CB 30.249 30.249 31.262 -1.013 RESID 129 (V): H 7.036 7.036 7.805 -0.769 RESID 130 (V): N 119.459 119.459 119.239 0.220 RESID 130 (V): C 177.714 177.714 177.670 0.044 RESID 130 (V): CA 65.409 65.409 66.253 -0.844 RESID 130 (V): CB 29.472 29.472 30.415 -0.943 RESID 130 (V): H 7.831 7.831 8.241 -0.410 RESID 131 (N): N 117.212 117.212 117.286 -0.074 RESID 131 (N): C 178.775 178.775 177.253 1.522 RESID 131 (N): CA 54.644 54.644 56.602 -1.958 RESID 131 (N): CB 36.265 36.265 38.620 -2.356 RESID 131 (N): H 8.374 8.374 8.446 -0.072 RESID 132 (E): N 118.393 118.393 119.548 -1.155 RESID 132 (E): C 179.097 179.097 178.630 0.467 RESID 132 (E): CA 57.978 57.978 58.946 -0.968 RESID 132 (E): CB 27.372 27.372 29.104 -1.732 RESID 132 (E): H 7.226 7.226 7.412 -0.186 RESID 133 (L): N 120.835 120.835 119.717 1.118 RESID 133 (L): C 178.016 178.016 178.192 -0.176 RESID 133 (L): CA 56.802 56.802 57.480 -0.678 RESID 133 (L): CB 39.781 39.781 41.322 -1.541 RESID 133 (L): H 7.467 7.467 7.369 0.098 RESID 134 (F): N 112.847 112.847 117.438 -4.591 RESID 134 (F): C 176.258 176.258 177.726 -1.468 RESID 134 (F): CA 56.539 56.539 59.836 -3.296 RESID 134 (F): CB 37.863 37.863 38.101 -0.238 RESID 134 (F): H 6.926 6.926 7.290 -0.364 RESID 135 (R): N 123.664 123.664 117.964 5.700 RESID 135 (R): C 176.957 176.957 177.111 -0.154 RESID 135 (R): CA 58.937 58.937 58.513 0.424 RESID 135 (R): CB 28.011 28.011 30.438 -2.426 RESID 135 (R): H 7.144 7.144 7.885 -0.741 RESID 136 (D): N 116.448 116.448 116.303 0.145 RESID 136 (D): C 175.339 175.339 177.054 -1.715 RESID 136 (D): CA 53.343 53.343 54.290 -0.947 RESID 136 (D): CB 39.598 39.598 44.412 -4.814 RESID 136 (D): H 8.607 8.607 7.609 0.998 RESID 137 (G): N 108.506 108.506 108.418 0.088 RESID 137 (G): C 172.324 172.324 174.005 -1.681 RESID 137 (G): CA 42.795 42.795 44.565 -1.770 RESID 137 (G): H 7.468 7.468 8.247 -0.779 RESID 138 (V): N 120.519 120.519 122.396 -1.877 RESID 138 (V): C 174.160 174.160 174.869 -0.709 RESID 138 (V): CA 61.893 61.893 61.372 0.521 RESID 138 (V): CB 30.808 30.808 29.274 1.534 RESID 138 (V): H 8.181 8.181 8.448 -0.267 RESID 139 (N): N 115.573 115.573 120.495 -4.922 RESID 139 (N): C 174.959 174.959 175.749 -0.790 RESID 139 (N): CA 51.025 51.025 51.091 -0.066 RESID 139 (N): CB 38.639 38.639 40.050 -1.411 RESID 139 (N): H 6.261 6.261 7.856 -1.595 RESID 140 (W): N 118.231 118.231 127.058 -8.827 RESID 140 (W): C 177.976 177.976 177.849 0.127 RESID 140 (W): CA 60.135 60.135 59.727 0.408 RESID 140 (W): CB 29.609 29.609 29.790 -0.181 RESID 140 (W): H 8.413 8.413 8.978 -0.565 RESID 141 (G): N 106.238 106.238 105.868 0.370 RESID 141 (G): C 177.297 177.297 175.858 1.439 RESID 141 (G): CA 46.471 46.471 46.525 -0.054 RESID 141 (G): H 8.494 8.494 8.872 -0.378 RESID 142 (R): N 121.156 121.156 121.968 -0.812 RESID 142 (R): C 177.457 177.457 178.073 -0.616 RESID 142 (R): CA 57.498 57.498 57.263 0.235 RESID 142 (R): CB 29.609 29.609 30.269 -0.660 RESID 142 (R): H 8.104 8.104 7.553 0.551 RESID 143 (I): N 120.888 120.888 120.636 0.252 RESID 143 (I): C 177.756 177.756 177.276 0.480 RESID 143 (I): CA 65.889 65.889 64.302 1.587 RESID 143 (I): CB 35.603 35.603 37.853 -2.250 RESID 143 (I): H 7.696 7.696 7.994 -0.298 RESID 144 (V): N 120.958 120.958 118.804 2.154 RESID 144 (V): C 177.557 177.557 177.683 -0.126 RESID 144 (V): CA 67.088 67.088 66.650 0.438 RESID 144 (V): CB 30.089 30.089 29.972 0.117 RESID 144 (V): H 8.229 8.229 7.451 0.778 RESID 145 (A): N 121.229 121.229 122.926 -1.697 RESID 145 (A): C 177.999 177.999 179.086 -1.087 RESID 145 (A): CA 54.062 54.062 55.089 -1.027 RESID 145 (A): CB 16.983 16.983 18.300 -1.317 RESID 145 (A): H 7.579 7.579 7.522 0.057 RESID 146 (F): N 119.338 119.338 120.068 -0.730 RESID 146 (F): C 179.432 179.432 177.150 2.282 RESID 146 (F): CA 61.169 61.169 61.936 -0.767 RESID 146 (F): CB 37.863 37.863 38.964 -1.101 RESID 146 (F): H 7.985 7.985 8.267 -0.282 RESID 147 (F): N 119.900 119.900 117.239 2.661 RESID 147 (F): C 177.399 177.399 177.789 -0.390 RESID 147 (F): CA 59.119 59.119 61.862 -2.743 RESID 147 (F): CB 39.438 39.438 38.317 1.121 RESID 147 (F): H 7.824 7.824 8.073 -0.249 RESID 148 (S): N 114.725 114.725 116.847 -2.122 RESID 148 (S): C 177.357 177.357 176.170 1.187 RESID 148 (S): CA 63.115 63.115 62.262 0.853 RESID 148 (S): CB 61.893 61.893 62.441 -0.548 RESID 148 (S): H 8.423 8.423 8.016 0.407 RESID 149 (F): N 124.361 124.361 121.200 3.161 RESID 149 (F): C 176.338 176.338 178.046 -1.708 RESID 149 (F): CA 59.336 59.336 61.733 -2.397 RESID 149 (F): CB 37.281 37.281 38.556 -1.275 RESID 149 (F): H 9.097 9.097 8.481 0.616 RESID 150 (G): N 105.935 105.935 105.857 0.078 RESID 150 (G): C 176.398 176.398 176.138 0.260 RESID 150 (G): CA 47.030 47.030 46.630 0.400 RESID 150 (G): H 7.937 7.937 7.841 0.096 RESID 151 (G): N 107.449 107.449 110.227 -2.778 RESID 151 (G): C 174.300 174.300 175.841 -1.541 RESID 151 (G): CA 46.950 46.950 46.702 0.248 RESID 151 (G): H 8.803 8.803 8.292 0.511 RESID 152 (A): N 124.384 124.384 124.939 -0.555 RESID 152 (A): C 177.636 177.636 179.263 -1.627 RESID 152 (A): CA 54.142 54.142 54.686 -0.544 RESID 152 (A): CB 17.063 17.063 18.351 -1.288 RESID 152 (A): H 8.232 8.232 7.977 0.255 RESID 153 (L): N 118.871 118.871 120.118 -1.247 RESID 153 (L): C 179.937 179.937 178.698 1.239 RESID 153 (L): CA 56.588 56.588 57.722 -1.134 RESID 153 (L): CB 40.660 40.660 41.691 -1.031 RESID 153 (L): H 8.159 8.159 7.865 0.294 RESID 154 (C): N 118.554 118.554 118.750 -0.196 RESID 154 (C): C 177.332 177.332 176.903 0.429 RESID 154 (C): CA 60.296 60.296 62.765 -2.469 RESID 154 (C): CB 25.237 25.237 26.023 -0.786 RESID 154 (C): H 8.049 8.049 8.533 -0.484 RESID 155 (V): N 118.474 118.474 122.156 -3.682 RESID 155 (V): C 175.723 175.723 178.417 -2.694 RESID 155 (V): CA 66.129 66.129 67.034 -0.905 RESID 155 (V): CB 30.728 30.728 30.802 -0.073 RESID 155 (V): H 8.016 8.016 7.464 0.552 RESID 156 (E): N 119.114 119.114 118.281 0.833 RESID 156 (E): C 178.036 178.036 179.082 -1.046 RESID 156 (E): CA 61.278 61.278 58.074 3.204 RESID 156 (E): CB 27.452 27.452 28.897 -1.445 RESID 156 (E): H 8.025 8.025 7.951 0.074 RESID 157 (S): N 113.391 113.391 116.481 -3.090 RESID 157 (S): C 175.299 175.299 176.080 -0.781 RESID 157 (S): CA 62.373 62.373 62.185 0.188 RESID 157 (S): CB 60.854 60.854 63.348 -2.494 RESID 157 (S): H 7.629 7.629 7.847 -0.218 RESID 158 (V): N 120.493 120.493 121.323 -0.830 RESID 158 (V): C 173.977 173.977 177.471 -3.494 RESID 158 (V): CA 65.729 65.729 64.447 1.282 RESID 158 (V): CB 29.609 29.609 30.966 -1.357 RESID 158 (V): H 7.374 7.374 7.559 -0.185 RESID 159 (D): N 123.215 123.215 121.535 1.680 RESID 159 (D): C 177.696 177.696 177.471 0.225 RESID 159 (D): CA 56.619 56.619 56.546 0.073 RESID 159 (D): CB 39.918 39.918 40.944 -1.026 RESID 159 (D): H 8.309 8.309 8.443 -0.134 RESID 160 (K): N 115.648 115.648 118.183 -2.535 RESID 160 (K): C 174.839 174.839 175.446 -0.607 RESID 160 (K): CA 55.101 55.101 55.593 -0.492 RESID 160 (K): CB 30.488 30.488 32.961 -2.473 RESID 160 (K): H 7.541 7.541 7.428 0.113 RESID 161 (E): N 113.911 113.911 118.697 -4.786 RESID 161 (E): C 175.781 175.781 176.515 -0.734 RESID 161 (E): CA 56.779 56.779 58.148 -1.369 RESID 161 (E): CB 25.054 25.054 28.062 -3.008 RESID 161 (E): H 7.842 7.842 7.907 -0.065 RESID 162 (M): N 118.882 118.882 116.587 2.295 RESID 162 (M): C 176.597 176.597 177.112 -0.515 RESID 162 (M): CA 52.646 52.646 57.055 -4.409 RESID 162 (M): CB 30.488 30.488 33.871 -3.383 RESID 162 (M): H 8.420 8.420 8.602 -0.182 RESID 163 (Q): N 119.366 119.366 116.823 2.543 RESID 163 (Q): C 177.397 177.397 177.695 -0.298 RESID 163 (Q): CA 59.176 59.176 58.396 0.780 RESID 163 (Q): CB 26.093 26.093 26.595 -0.502 RESID 163 (Q): H 8.615 8.615 8.181 0.434 RESID 164 (V): N 116.957 116.957 121.134 -4.177 RESID 164 (V): C 175.459 175.459 177.245 -1.786 RESID 164 (V): CA 62.852 62.852 65.359 -2.507 RESID 164 (V): CB 30.089 30.089 31.409 -1.320 RESID 164 (V): H 7.938 7.938 8.028 -0.090 RESID 165 (L): N 117.124 117.124 119.832 -2.708 RESID 165 (L): C 177.714 177.714 178.310 -0.596 RESID 165 (L): CA 55.683 55.683 58.131 -2.448 RESID 165 (L): CB 39.678 39.678 41.872 -2.194 RESID 165 (L): H 7.741 7.741 7.648 0.093 RESID 166 (V): N 119.434 119.434 117.634 1.800 RESID 166 (V): C 176.817 176.817 178.072 -1.255 RESID 166 (V): CA 66.848 66.848 65.288 1.560 RESID 166 (V): CB 29.370 29.370 31.168 -1.798 RESID 166 (V): H 7.342 7.342 8.340 -0.998 RESID 167 (S): N 110.775 110.775 116.370 -5.595 RESID 167 (S): C 176.737 176.737 175.838 0.899 RESID 167 (S): CA 60.215 60.215 61.550 -1.335 RESID 167 (S): CB 61.654 61.654 62.798 -1.144 RESID 167 (S): H 8.099 8.099 8.338 -0.239 RESID 168 (R): N 122.916 122.916 119.524 3.392 RESID 168 (R): C 175.439 175.439 177.242 -1.803 RESID 168 (R): CA 60.615 60.615 56.772 3.843 RESID 168 (R): CB 28.011 28.011 30.514 -2.503 RESID 168 (R): H 6.596 6.596 7.364 -0.768 RESID 169 (I): N 118.335 118.335 121.073 -2.738 RESID 169 (I): C 177.779 177.779 177.654 0.125 RESID 169 (I): CA 64.131 64.131 65.785 -1.654 RESID 169 (I): CB 36.961 36.961 37.681 -0.720 RESID 169 (I): H 7.928 7.928 7.971 -0.043 RESID 170 (A): N 119.271 119.271 121.133 -1.862 RESID 170 (A): C 179.195 179.195 179.112 0.083 RESID 170 (A): CA 53.902 53.902 55.474 -1.572 RESID 170 (A): CB 16.824 16.824 17.884 -1.060 RESID 170 (A): H 7.672 7.672 7.990 -0.318 RESID 171 (A): N 120.393 120.393 122.072 -1.679 RESID 171 (A): C 180.833 180.833 179.627 1.206 RESID 171 (A): CA 54.142 54.142 54.471 -0.329 RESID 171 (A): CB 16.504 16.504 17.806 -1.302 RESID 171 (A): H 7.258 7.258 7.516 -0.258 RESID 172 (W): N 121.501 121.501 118.328 3.173 RESID 172 (W): C 179.350 179.350 178.545 0.805 RESID 172 (W): CA 57.019 57.019 58.907 -1.888 RESID 172 (W): CB 27.292 27.292 28.696 -1.404 RESID 172 (W): H 8.936 8.936 7.764 1.172 RESID 173 (M): N 117.211 117.211 119.459 -2.248 RESID 173 (M): C 176.158 176.158 178.207 -2.049 RESID 173 (M): CA 60.238 60.238 59.243 0.995 RESID 173 (M): CB 28.833 28.833 32.908 -4.075 RESID 173 (M): H 8.885 8.885 8.639 0.246 RESID 174 (A): N 120.901 120.901 120.903 -0.002 RESID 174 (A): C 178.875 178.875 179.512 -0.637 RESID 174 (A): CA 54.861 54.861 55.634 -0.773 RESID 174 (A): CB 16.687 16.687 18.031 -1.344 RESID 174 (A): H 8.206 8.206 8.285 -0.079 RESID 175 (T): N 116.591 116.591 116.685 -0.094 RESID 175 (T): C 174.782 174.782 176.793 -2.011 RESID 175 (T): CA 66.209 66.209 66.733 -0.524 RESID 175 (T): CB 68.046 68.046 68.636 -0.591 RESID 175 (T): H 8.530 8.530 7.695 0.835 RESID 176 (Y): N 123.375 123.375 123.230 0.145 RESID 176 (Y): C 179.255 179.255 177.322 1.933 RESID 176 (Y): CA 62.373 62.373 61.656 0.717 RESID 176 (Y): CB 37.863 37.863 38.792 -0.929 RESID 176 (Y): H 8.822 8.822 8.316 0.506 RESID 177 (L): N 119.511 119.511 121.181 -1.670 RESID 177 (L): C 177.979 177.979 178.327 -0.348 RESID 177 (L): CA 58.457 58.457 58.465 -0.008 RESID 177 (L): CB 41.276 41.276 41.947 -0.671 RESID 177 (L): H 8.759 8.759 8.761 -0.002 RESID 178 (N): N 117.233 117.233 116.543 0.690 RESID 178 (N): C 176.021 176.021 176.699 -0.678 RESID 178 (N): CA 55.843 55.843 55.937 -0.094 RESID 178 (N): CB 38.103 38.103 38.550 -0.447 RESID 178 (N): H 8.333 8.333 7.923 0.410 RESID 179 (D): N 115.264 115.264 119.168 -3.904 RESID 179 (D): C 177.557 177.557 176.786 0.771 RESID 179 (D): CA 55.900 55.900 56.896 -0.996 RESID 179 (D): CB 39.279 39.279 41.356 -2.077 RESID 179 (D): H 8.451 8.451 7.897 0.554 RESID 180 (H): N 111.728 111.728 116.811 -5.083 RESID 180 (H): C 175.479 175.479 177.195 -1.716 RESID 180 (H): CA 55.421 55.421 56.854 -1.433 RESID 180 (H): CB 29.609 29.609 32.624 -3.015 RESID 180 (H): H 8.073 8.073 7.719 0.354 RESID 181 (L): N 116.833 116.833 121.801 -4.968 RESID 181 (L): C 176.160 176.160 178.673 -2.513 RESID 181 (L): CA 55.021 55.021 58.926 -3.905 RESID 181 (L): CB 41.756 41.756 41.952 -0.196 RESID 181 (L): H 7.183 7.183 7.823 -0.640 RESID 182 (E): N 121.364 121.364 118.476 2.888 RESID 182 (E): CA 61.014 61.014 61.716 -0.702 RESID 182 (E): CB 25.956 25.956 27.647 -1.691 RESID 182 (E): H 8.596 8.596 8.836 -0.240 RESID 184 (W): N 117.804 117.804 120.770 -2.966 RESID 184 (W): C 179.217 179.217 178.127 1.090 RESID 184 (W): CA 65.672 65.672 59.872 5.800 RESID 184 (W): CB 29.073 29.073 29.650 -0.577 RESID 184 (W): H 7.070 7.070 7.914 -0.844 RESID 185 (I): N 121.825 121.825 119.547 2.278 RESID 185 (I): C 178.655 178.655 178.562 0.093 RESID 185 (I): CA 65.272 65.272 65.278 -0.006 RESID 185 (I): CB 35.945 35.945 37.822 -1.877 RESID 185 (I): H 8.396 8.396 8.522 -0.126 RESID 186 (Q): N 116.489 116.489 117.729 -1.240 RESID 186 (Q): C 179.035 179.035 177.680 1.355 RESID 186 (Q): CA 57.818 57.818 58.434 -0.616 RESID 186 (Q): CB 26.813 26.813 28.334 -1.521 RESID 186 (Q): H 8.374 8.374 8.030 0.344 RESID 187 (E): N 118.764 118.764 118.887 -0.123 RESID 187 (E): C 176.458 176.458 177.813 -1.355 RESID 187 (E): CA 57.019 57.019 57.035 -0.016 RESID 187 (E): CB 28.411 28.411 30.350 -1.939 RESID 187 (E): H 7.515 7.515 7.801 -0.286 RESID 188 (N): N 116.561 116.561 116.401 0.160 RESID 188 (N): C 173.620 173.620 174.536 -0.916 RESID 188 (N): CA 52.863 52.863 52.958 -0.095 RESID 188 (N): CB 36.721 36.721 39.021 -2.300 RESID 188 (N): H 7.092 7.092 7.819 -0.727 RESID 189 (G): N 104.897 104.897 104.572 0.325 RESID 189 (G): C 175.658 175.658 173.046 2.612 RESID 189 (G): CA 44.792 44.792 44.585 0.207 RESID 189 (G): H 7.339 7.339 7.404 -0.065 RESID 190 (G): N 108.292 108.292 109.712 -1.420 RESID 190 (G): C 173.021 173.021 174.821 -1.800 RESID 190 (G): CA 43.354 43.354 45.184 -1.830 RESID 190 (G): H 8.462 8.462 9.371 -0.909 RESID 191 (W): N 118.031 118.031 121.502 -3.471 RESID 191 (W): C 178.136 178.136 177.190 0.946 RESID 191 (W): CA 59.416 59.416 60.160 -0.744 RESID 191 (W): CB 28.650 28.650 29.061 -0.411 RESID 191 (W): H 8.673 8.673 8.437 0.236 RESID 192 (D): N 117.298 117.298 119.036 -1.738 RESID 192 (D): C 179.058 179.058 177.768 1.290 RESID 192 (D): CA 56.859 56.859 56.375 0.484 RESID 192 (D): CB 39.279 39.279 39.447 -0.168 RESID 192 (D): H 8.846 8.846 8.014 0.832 RESID 193 (T): N 116.061 116.061 114.801 1.260 RESID 193 (T): C 174.979 174.979 176.184 -1.205 RESID 193 (T): CA 65.649 65.649 64.749 0.900 RESID 193 (T): CB 67.327 67.327 68.347 -1.020 RESID 193 (T): H 7.431 7.431 7.276 0.155 RESID 194 (F): N 121.789 121.789 122.825 -1.036 RESID 194 (F): C 176.418 176.418 176.877 -0.459 RESID 194 (F): CA 61.014 61.014 60.881 0.133 RESID 194 (F): CB 36.881 36.881 39.309 -2.428 RESID 194 (F): H 6.527 6.527 8.205 -1.678 RESID 195 (V): N 116.988 116.988 118.065 -1.077 RESID 195 (V): C 178.078 178.078 178.143 -0.065 RESID 195 (V): CA 65.752 65.752 66.492 -0.740 RESID 195 (V): CB 30.488 30.488 30.680 -0.192 RESID 195 (V): H 7.747 7.747 8.291 -0.544 RESID 196 (E): N 120.171 120.171 119.643 0.528 RESID 196 (E): C 177.976 177.976 178.593 -0.617 RESID 196 (E): CA 58.320 58.320 59.141 -0.821 RESID 196 (E): CB 28.673 28.673 29.208 -0.535 RESID 196 (E): H 7.497 7.497 7.623 -0.126 RESID 197 (L): N 117.210 117.210 114.318 2.892 RESID 197 (L): C 178.376 178.376 176.932 1.444 RESID 197 (L): CA 55.900 55.900 55.796 0.104 RESID 197 (L): CB 42.395 42.395 41.484 0.911 RESID 197 (L): H 7.626 7.626 7.490 0.136 RESID 198 (Y): N 115.681 115.681 120.380 -4.699 RESID 198 (Y): C 176.577 176.577 176.850 -0.273 RESID 198 (Y): CA 58.377 58.377 59.395 -1.018 RESID 198 (Y): CB 37.521 37.521 39.788 -2.267 RESID 198 (Y): H 8.081 8.081 7.324 0.757 RESID 199 (G): N 108.201 108.201 107.403 0.798 RESID 199 (G): C 173.640 173.640 175.254 -1.614 RESID 199 (G): CA 44.553 44.553 45.674 -1.121 RESID 199 (G): H 8.032 8.032 8.183 -0.151 RESID 200 (N): N 118.385 118.385 118.219 0.166 RESID 200 (N): C 175.081 175.081 173.788 1.293 RESID 200 (N): CA 52.784 52.784 52.696 0.088 RESID 200 (N): CB 37.441 37.441 38.893 -1.452 RESID 200 (N): H 8.300 8.300 8.051 0.249 N HA C CA CB H RESID 6 (Q): 4.056 ----- 0.486 -0.136 1.197 -0.104 RESID 7 (S): 1.600 ----- -0.262 -4.512 -0.942 -0.617 RESID 8 (N): -1.544 ----- 0.160 -2.593 -1.702 0.528 RESID 9 (R): -2.578 ----- -1.470 -1.345 1.088 -0.835 RESID 10 (E): -2.289 ----- 0.348 -3.956 -0.138 -0.397 RESID 11 (L): -0.491 ----- -0.776 -0.638 -1.416 0.330 RESID 12 (V): -1.874 ----- -2.146 -0.000 -0.212 -0.356 RESID 13 (V): 0.569 ----- 1.072 -0.028 -2.134 0.275 RESID 14 (D): -1.903 ----- -0.821 0.556 1.149 -0.040 RESID 15 (F): -0.551 ----- 0.611 1.406 -0.535 -0.087 RESID 16 (L): -3.672 ----- -2.786 -0.518 -1.416 0.763 RESID 17 (S): -1.681 ----- 0.563 -0.007 -1.880 0.147 RESID 18 (Y): 2.512 ----- 1.334 -1.554 -2.130 0.331 RESID 19 (K): 1.500 ----- 1.404 -0.952 -3.921 0.925 RESID 20 (L): -2.055 ----- 2.374 1.013 -2.376 0.344 RESID 21 (S): 5.137 ----- 3.619 1.700 -0.739 0.700 RESID 22 (Q): 1.331 ----- 1.387 -0.223 -2.359 0.028 RESID 23 (K): 0.033 ----- 0.890 -3.392 -2.965 -0.984 RESID 24 (G): -3.857 ----- 0.826 -0.728 ----- -0.495 RESID 25 (Y): 2.520 ----- 0.029 2.143 2.243 0.500 RESID 26 (S): -6.611 ----- -1.963 -1.924 -0.252 0.648 RESID 27 (W): 5.373 ----- -2.845 0.539 0.112 0.917 RESID 28 (S): -0.246 ----- -2.546 5.960 -0.350 0.362 RESID 29 (Q): 0.492 ----- 0.552 -2.526 -0.804 0.029 RESID 30 (F): -5.571 ----- -0.020 -3.264 -1.646 -0.868 RESID 87 (A): -0.796 ----- -1.157 -2.491 -1.853 -0.880 RESID 88 (A): 1.451 ----- -0.222 3.841 0.483 0.275 RESID 89 (V): 0.080 ----- 0.220 -4.250 -0.344 -0.323 RESID 90 (K): 2.151 ----- -2.862 -3.840 -2.992 0.238 RESID 91 (Q): -2.509 ----- -1.137 -0.345 -0.859 0.311 RESID 92 (A): -4.052 ----- -0.281 -1.220 -1.636 -0.776 RESID 93 (L): 2.033 ----- -0.093 0.786 0.187 0.338 RESID 94 (R): -2.358 ----- -0.129 0.034 -1.578 0.192 RESID 95 (E): -3.426 ----- 0.806 -1.605 -1.310 -0.543 RESID 96 (A): 1.686 ----- 1.253 -0.876 -0.503 0.998 RESID 97 (G): 1.675 ----- 1.822 -1.363 ----- 0.698 RESID 98 (D): -0.196 ----- -0.127 -0.351 -2.471 -0.185 RESID 99 (E): 0.277 ----- 0.198 -5.656 -1.290 -0.294 RESID 100 (F): 1.893 ----- 0.709 -3.535 0.855 0.085 RESID 101 (E): -3.705 ----- -1.716 -2.524 -1.208 -0.418 RESID 102 (L): 0.435 ----- ----- -1.339 -0.847 -0.460 RESID 103 (R): -2.726 ----- -0.237 0.695 0.104 -0.261 RESID 104 (Y): -0.167 ----- -2.572 -0.494 -2.006 0.342 RESID 105 (R): 0.889 ----- 1.289 0.921 -1.524 -1.495 RESID 106 (R): -0.708 ----- 1.314 1.478 -2.686 0.530 RESID 107 (A): -0.325 ----- -1.990 0.497 0.311 0.160 RESID 108 (F): 0.407 ----- 0.348 0.002 2.802 0.550 RESID 109 (S): -2.495 ----- 1.065 -1.936 -2.255 0.095 RESID 110 (D): -2.360 ----- 0.118 -1.132 -2.747 -0.187 RESID 111 (L): 0.982 ----- 0.345 -1.065 -1.083 -0.453 RESID 112 (T): -1.740 ----- 0.720 -0.703 -1.035 0.341 RESID 113 (S): -0.699 ----- -0.902 -0.887 -1.238 -0.153 RESID 114 (Q): -4.334 ----- -1.849 -1.764 -0.686 -0.387 RESID 115 (L): -0.133 ----- -1.208 -1.147 -0.103 -0.780 RESID 116 (H): 3.153 ----- -0.078 -0.248 -0.870 0.393 RESID 117 (I): 7.277 ----- 0.741 -1.111 0.800 0.527 RESID 118 (T): -3.223 ----- ----- -1.957 -5.496 0.042 RESID 120 (G): 1.111 ----- 6.567 -1.496 ----- 0.248 RESID 121 (T): -0.002 ----- 2.814 -1.575 -3.962 -0.694 RESID 122 (A): -1.697 ----- 0.196 -0.072 -1.170 -0.048 RESID 123 (Y): 7.376 ----- -0.668 1.112 -1.830 0.690 RESID 124 (Q): -6.563 ----- -0.133 -0.483 -1.894 0.529 RESID 125 (S): -1.504 ----- 3.388 0.021 -1.345 -0.338 RESID 126 (F): -10.393 ----- -1.939 0.167 -1.347 -1.490 RESID 127 (E): 0.621 ----- -2.181 -1.613 -0.024 0.488 RESID 128 (Q): -4.701 ----- -0.157 -0.535 -1.418 -0.699 RESID 129 (V): -1.195 ----- -0.396 -1.373 -1.013 -0.769 RESID 130 (V): 0.220 ----- 0.044 -0.844 -0.943 -0.410 RESID 131 (N): -0.074 ----- 1.522 -1.958 -2.356 -0.072 RESID 132 (E): -1.155 ----- 0.467 -0.968 -1.732 -0.186 RESID 133 (L): 1.118 ----- -0.176 -0.678 -1.541 0.098 RESID 134 (F): -4.591 ----- -1.468 -3.296 -0.238 -0.364 RESID 135 (R): 5.700 ----- -0.154 0.424 -2.426 -0.741 RESID 136 (D): 0.145 ----- -1.715 -0.947 -4.814 0.998 RESID 137 (G): 0.088 ----- -1.681 -1.770 ----- -0.779 RESID 138 (V): -1.877 ----- -0.709 0.521 1.534 -0.267 RESID 139 (N): -4.922 ----- -0.790 -0.066 -1.411 -1.595 RESID 140 (W): -8.827 ----- 0.127 0.408 -0.181 -0.565 RESID 141 (G): 0.370 ----- 1.439 -0.054 ----- -0.378 RESID 142 (R): -0.812 ----- -0.616 0.235 -0.660 0.551 RESID 143 (I): 0.252 ----- 0.480 1.587 -2.250 -0.298 RESID 144 (V): 2.154 ----- -0.126 0.438 0.117 0.778 RESID 145 (A): -1.697 ----- -1.087 -1.027 -1.317 0.057 RESID 146 (F): -0.730 ----- 2.282 -0.767 -1.101 -0.282 RESID 147 (F): 2.661 ----- -0.390 -2.743 1.121 -0.249 RESID 148 (S): -2.122 ----- 1.187 0.853 -0.548 0.407 RESID 149 (F): 3.161 ----- -1.708 -2.397 -1.275 0.616 RESID 150 (G): 0.078 ----- 0.260 0.400 ----- 0.096 RESID 151 (G): -2.778 ----- -1.541 0.248 ----- 0.511 RESID 152 (A): -0.555 ----- -1.627 -0.544 -1.288 0.255 RESID 153 (L): -1.247 ----- 1.239 -1.134 -1.031 0.294 RESID 154 (C): -0.196 ----- 0.429 -2.469 -0.786 -0.484 RESID 155 (V): -3.682 ----- -2.694 -0.905 -0.073 0.552 RESID 156 (E): 0.833 ----- -1.046 3.204 -1.445 0.074 RESID 157 (S): -3.090 ----- -0.781 0.188 -2.494 -0.218 RESID 158 (V): -0.830 ----- -3.494 1.282 -1.357 -0.185 RESID 159 (D): 1.680 ----- 0.225 0.073 -1.026 -0.134 RESID 160 (K): -2.535 ----- -0.607 -0.492 -2.473 0.113 RESID 161 (E): -4.786 ----- -0.734 -1.369 -3.008 -0.065 RESID 162 (M): 2.295 ----- -0.515 -4.409 -3.383 -0.182 RESID 163 (Q): 2.543 ----- -0.298 0.780 -0.502 0.434 RESID 164 (V): -4.177 ----- -1.786 -2.507 -1.320 -0.090 RESID 165 (L): -2.708 ----- -0.596 -2.448 -2.194 0.093 RESID 166 (V): 1.800 ----- -1.255 1.560 -1.798 -0.998 RESID 167 (S): -5.595 ----- 0.899 -1.335 -1.144 -0.239 RESID 168 (R): 3.392 ----- -1.803 3.843 -2.503 -0.768 RESID 169 (I): -2.738 ----- 0.125 -1.654 -0.720 -0.043 RESID 170 (A): -1.862 ----- 0.083 -1.572 -1.060 -0.318 RESID 171 (A): -1.679 ----- 1.206 -0.329 -1.302 -0.258 RESID 172 (W): 3.173 ----- 0.805 -1.888 -1.404 1.172 RESID 173 (M): -2.248 ----- -2.049 0.995 -4.075 0.246 RESID 174 (A): -0.002 ----- -0.637 -0.773 -1.344 -0.079 RESID 175 (T): -0.094 ----- -2.011 -0.524 -0.591 0.835 RESID 176 (Y): 0.145 ----- 1.933 0.717 -0.929 0.506 RESID 177 (L): -1.670 ----- -0.348 -0.008 -0.671 -0.002 RESID 178 (N): 0.690 ----- -0.678 -0.094 -0.447 0.410 RESID 179 (D): -3.904 ----- 0.771 -0.996 -2.077 0.554 RESID 180 (H): -5.083 ----- -1.716 -1.433 -3.015 0.354 RESID 181 (L): -4.968 ----- -2.513 -3.905 -0.196 -0.640 RESID 182 (E): 2.888 ----- ----- -0.702 -1.691 -0.240 RESID 184 (W): -2.966 ----- 1.090 5.800 -0.577 -0.844 RESID 185 (I): 2.278 ----- 0.093 -0.006 -1.877 -0.126 RESID 186 (Q): -1.240 ----- 1.355 -0.616 -1.521 0.344 RESID 187 (E): -0.123 ----- -1.355 -0.016 -1.939 -0.286 RESID 188 (N): 0.160 ----- -0.916 -0.095 -2.300 -0.727 RESID 189 (G): 0.325 ----- 2.612 0.207 ----- -0.065 RESID 190 (G): -1.420 ----- -1.800 -1.830 ----- -0.909 RESID 191 (W): -3.471 ----- 0.946 -0.744 -0.411 0.236 RESID 192 (D): -1.738 ----- 1.290 0.484 -0.168 0.832 RESID 193 (T): 1.260 ----- -1.205 0.900 -1.020 0.155 RESID 194 (F): -1.036 ----- -0.459 0.133 -2.428 -1.678 RESID 195 (V): -1.077 ----- -0.065 -0.740 -0.192 -0.544 RESID 196 (E): 0.528 ----- -0.617 -0.821 -0.535 -0.126 RESID 197 (L): 2.892 ----- 1.444 0.104 0.911 0.136 RESID 198 (Y): -4.699 ----- -0.273 -1.018 -2.267 0.757 RESID 199 (G): 0.798 ----- -1.614 -1.121 ----- -0.151 RESID 200 (N): 0.166 ----- 1.293 0.088 -1.452 0.249 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 138 Average Difference: 0.725 +/- 2.854 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: 1.471 ppm Count: 135 Average Difference: 0.150 +/- 1.469 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 138 Average Difference: 0.620 +/- 1.725 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 128 Average Difference: 1.200 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 138 Average Difference: 0.043 +/- 0.555 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.430 -4.259 RESID 5 (S): C 174.320 174.320 174.760 -0.440 RESID 5 (S): CA 57.898 57.898 58.857 -0.959 RESID 5 (S): CB 62.533 62.533 63.602 -1.069 RESID 5 (S): H 8.224 8.224 8.688 -0.464 RESID 6 (Q): N 122.369 122.369 118.042 4.327 RESID 6 (Q): C 176.418 176.418 176.162 0.256 RESID 6 (Q): CA 55.900 55.900 56.079 -0.179 RESID 6 (Q): CB 28.810 28.810 27.385 1.425 RESID 6 (Q): H 8.337 8.337 8.717 -0.380 RESID 7 (S): N 116.584 116.584 114.803 1.781 RESID 7 (S): C 175.859 175.859 176.259 -0.400 RESID 7 (S): CA 56.260 56.260 60.772 -4.512 RESID 7 (S): CB 61.916 61.916 62.839 -0.923 RESID 7 (S): H 8.221 8.221 8.864 -0.643 RESID 8 (N): N 119.373 119.373 121.225 -1.852 RESID 8 (N): C 177.259 177.259 177.073 0.186 RESID 8 (N): CA 53.207 53.207 56.172 -2.965 RESID 8 (N): CB 36.664 36.664 38.225 -1.561 RESID 8 (N): H 8.375 8.375 7.960 0.415 RESID 9 (R): N 119.039 119.039 121.520 -2.481 RESID 9 (R): C 176.977 176.977 178.379 -1.402 RESID 9 (R): CA 58.006 58.006 59.737 -1.731 RESID 9 (R): CB 31.310 31.310 30.320 0.990 RESID 9 (R): H 7.815 7.815 8.330 -0.515 RESID 10 (E): N 117.158 117.158 119.744 -2.586 RESID 10 (E): C 179.475 179.475 179.332 0.143 RESID 10 (E): CA 55.497 55.497 59.410 -3.913 RESID 10 (E): CB 28.993 28.993 29.108 -0.115 RESID 10 (E): H 7.949 7.949 8.220 -0.271 RESID 11 (L): N 119.880 119.880 120.286 -0.406 RESID 11 (L): C 178.096 178.096 178.964 -0.868 RESID 11 (L): CA 57.201 57.201 57.842 -0.641 RESID 11 (L): CB 39.918 39.918 41.392 -1.474 RESID 11 (L): H 7.807 7.807 7.686 0.121 RESID 12 (V): N 117.702 117.702 120.144 -2.442 RESID 12 (V): C 176.377 176.377 178.491 -2.114 RESID 12 (V): CA 67.088 67.088 67.281 -0.193 RESID 12 (V): CB 30.968 30.968 31.204 -0.236 RESID 12 (V): H 7.690 7.690 8.241 -0.551 RESID 13 (V): N 116.258 116.258 115.535 0.723 RESID 13 (V): C 178.416 178.416 177.188 1.228 RESID 13 (V): CA 65.912 65.912 66.094 -0.182 RESID 13 (V): CB 28.593 28.593 30.632 -2.039 RESID 13 (V): H 8.225 8.225 8.385 -0.160 RESID 14 (D): N 120.362 120.362 122.546 -2.184 RESID 14 (D): C 177.040 177.040 177.834 -0.794 RESID 14 (D): CA 57.978 57.978 57.932 0.046 RESID 14 (D): CB 42.258 42.258 41.136 1.122 RESID 14 (D): H 7.967 7.967 7.838 0.129 RESID 15 (F): N 119.747 119.747 121.170 -1.423 RESID 15 (F): C 177.876 177.876 177.570 0.306 RESID 15 (F): CA 62.475 62.475 61.322 1.153 RESID 15 (F): CB 38.582 38.582 39.219 -0.637 RESID 15 (F): H 8.308 8.308 8.466 -0.158 RESID 16 (L): N 116.203 116.203 119.937 -3.734 RESID 16 (L): C 175.618 175.618 178.412 -2.794 RESID 16 (L): CA 57.578 57.578 58.387 -0.809 RESID 16 (L): CB 40.340 40.340 41.800 -1.460 RESID 16 (L): H 8.718 8.718 8.278 0.440 RESID 17 (S): N 113.607 113.607 115.407 -1.800 RESID 17 (S): C 176.980 176.980 176.472 0.508 RESID 17 (S): CA 62.150 62.150 62.322 -0.172 RESID 17 (S): CB 60.854 60.854 62.792 -1.938 RESID 17 (S): H 8.338 8.338 8.279 0.059 RESID 18 (Y): N 124.591 124.591 122.723 1.868 RESID 18 (Y): C 177.996 177.996 176.936 1.060 RESID 18 (Y): CA 59.279 59.279 60.835 -1.556 RESID 18 (Y): CB 36.345 36.345 38.402 -2.057 RESID 18 (Y): H 8.228 8.228 8.205 0.023 RESID 19 (K): N 119.761 119.761 118.384 1.377 RESID 19 (K): C 179.841 179.841 178.547 1.294 RESID 19 (K): CA 56.083 56.083 57.755 -1.672 RESID 19 (K): CB 28.650 28.650 32.431 -3.781 RESID 19 (K): H 8.230 8.230 7.380 0.850 RESID 20 (L): N 118.077 118.077 119.747 -1.670 RESID 20 (L): C 179.654 179.654 177.460 2.194 RESID 20 (L): CA 57.978 57.978 56.902 1.076 RESID 20 (L): CB 39.438 39.438 41.751 -2.313 RESID 20 (L): H 8.534 8.534 8.184 0.350 RESID 21 (S): N 117.073 117.073 112.106 4.967 RESID 21 (S): C 178.204 178.204 174.396 3.808 RESID 21 (S): CA 60.375 60.375 58.501 1.874 RESID 21 (S): CB 61.836 61.836 62.328 -0.492 RESID 21 (S): H 8.239 8.239 7.484 0.755 RESID 22 (Q): N 122.767 122.767 121.231 1.536 RESID 22 (Q): C 176.997 176.997 175.749 1.248 RESID 22 (Q): CA 57.578 57.578 57.311 0.267 RESID 22 (Q): CB 27.132 27.132 29.372 -2.240 RESID 22 (Q): H 7.632 7.632 7.496 0.136 RESID 23 (K): N 116.016 116.016 116.733 -0.717 RESID 23 (K): C 175.419 175.419 175.059 0.360 RESID 23 (K): CA 52.943 52.943 56.080 -3.136 RESID 23 (K): CB 31.048 31.048 34.208 -3.160 RESID 23 (K): H 7.167 7.167 8.126 -0.959 RESID 24 (G): N 105.329 105.329 109.312 -3.983 RESID 24 (G): C 173.680 173.680 172.849 0.831 RESID 24 (G): CA 44.313 44.313 45.154 -0.841 RESID 24 (G): H 7.504 7.504 8.191 -0.687 RESID 25 (Y): N 119.528 119.528 116.836 2.692 RESID 25 (Y): C 174.779 174.779 174.791 -0.012 RESID 25 (Y): CA 57.761 57.761 55.461 2.300 RESID 25 (Y): CB 39.301 39.301 37.383 1.918 RESID 25 (Y): H 7.817 7.817 7.492 0.325 RESID 26 (S): N 115.815 115.815 122.740 -6.925 RESID 26 (S): C 173.860 173.860 176.096 -2.236 RESID 26 (S): CA 56.083 56.083 58.454 -2.371 RESID 26 (S): CB 63.275 63.275 63.891 -0.616 RESID 26 (S): H 8.475 8.475 8.268 0.207 RESID 27 (W): N 126.476 126.476 121.805 4.671 RESID 27 (W): C 174.141 174.141 176.973 -2.832 RESID 27 (W): CA 58.400 58.400 58.493 -0.093 RESID 27 (W): CB 29.210 29.210 28.987 0.223 RESID 27 (W): H 8.720 8.720 8.527 0.193 RESID 28 (S): N 114.011 114.011 114.748 -0.737 RESID 28 (S): C 172.859 172.859 175.555 -2.696 RESID 28 (S): CA 66.186 66.186 60.193 5.993 RESID 28 (S): CB 61.996 61.996 61.971 0.025 RESID 28 (S): H 8.034 8.034 7.494 0.540 RESID 29 (Q): N 120.138 120.138 119.829 0.309 RESID 29 (Q): C 177.250 177.250 176.192 1.058 RESID 29 (Q): CA 55.170 55.170 57.746 -2.576 RESID 29 (Q): CB 28.339 28.339 28.865 -0.526 RESID 29 (Q): H 7.323 7.323 7.531 -0.208 RESID 30 (F): N 113.775 113.775 117.940 -4.165 RESID 30 (F): C 176.814 176.814 176.700 0.114 RESID 30 (F): CA 56.163 56.163 58.643 -2.480 RESID 30 (F): CB 37.840 37.840 40.133 -2.293 RESID 30 (F): H 6.778 6.778 7.757 -0.979 RESID 87 (A): N 124.732 124.732 123.844 0.888 RESID 87 (A): C 175.941 175.941 177.139 -1.198 RESID 87 (A): CA 49.850 49.850 51.990 -2.140 RESID 87 (A): CB 17.566 17.566 19.411 -1.845 RESID 87 (A): H 8.079 8.079 8.652 -0.573 RESID 88 (A): N 121.664 121.664 120.966 0.698 RESID 88 (A): C 177.523 177.523 178.069 -0.546 RESID 88 (A): CA 56.151 56.151 52.412 3.739 RESID 88 (A): CB 17.463 17.463 17.237 0.226 RESID 88 (A): H 7.951 7.951 7.755 0.196 RESID 89 (V): N 119.415 119.415 118.906 0.509 RESID 89 (V): C 176.857 176.857 176.649 0.208 RESID 89 (V): CA 61.836 61.836 66.099 -4.263 RESID 89 (V): CB 31.071 31.071 31.409 -0.338 RESID 89 (V): H 8.161 8.161 8.456 -0.295 RESID 90 (K): N 121.221 121.221 118.444 2.777 RESID 90 (K): C 175.559 175.559 178.483 -2.924 RESID 90 (K): CA 56.083 56.083 59.758 -3.675 RESID 90 (K): CB 28.913 28.913 31.787 -2.874 RESID 90 (K): H 8.529 8.529 8.124 0.405 RESID 91 (Q): N 115.879 115.879 118.546 -2.667 RESID 91 (Q): C 176.950 176.950 178.017 -1.067 RESID 91 (Q): CA 57.921 57.921 58.232 -0.311 RESID 91 (Q): CB 27.235 27.235 28.130 -0.895 RESID 91 (Q): H 7.973 7.973 7.455 0.518 RESID 92 (A): N 119.538 119.538 123.534 -3.996 RESID 92 (A): C 179.537 179.537 179.753 -0.216 RESID 92 (A): CA 54.245 54.245 55.314 -1.069 RESID 92 (A): CB 16.767 16.767 18.222 -1.455 RESID 92 (A): H 7.661 7.661 8.300 -0.639 RESID 93 (L): N 120.236 120.236 118.092 2.144 RESID 93 (L): C 179.075 179.075 179.138 -0.063 RESID 93 (L): CA 57.787 57.787 57.061 0.726 RESID 93 (L): CB 40.557 40.557 40.417 0.140 RESID 93 (L): H 8.544 8.544 8.204 0.340 RESID 94 (R): N 118.361 118.361 120.595 -2.234 RESID 94 (R): C 178.396 178.396 178.514 -0.118 RESID 94 (R): CA 59.736 59.736 59.655 0.081 RESID 94 (R): CB 28.091 28.091 29.651 -1.560 RESID 94 (R): H 8.057 8.057 7.807 0.250 RESID 95 (E): N 115.851 115.851 119.335 -3.484 RESID 95 (E): C 179.794 179.794 178.987 0.807 RESID 95 (E): CA 58.217 58.217 59.651 -1.434 RESID 95 (E): CB 28.091 28.091 29.268 -1.177 RESID 95 (E): H 7.737 7.737 8.380 -0.643 RESID 96 (A): N 122.958 122.958 121.037 1.921 RESID 96 (A): C 181.313 181.313 180.152 1.161 RESID 96 (A): CA 54.302 54.302 55.199 -0.897 RESID 96 (A): CB 17.703 17.703 18.365 -0.662 RESID 96 (A): H 8.824 8.824 7.700 1.124 RESID 97 (G): N 108.363 108.363 107.332 1.031 RESID 97 (G): C 178.177 178.177 176.375 1.802 RESID 97 (G): CA 45.991 45.991 47.461 -1.470 RESID 97 (G): H 9.088 9.088 8.413 0.675 RESID 98 (D): N 122.197 122.197 122.461 -0.264 RESID 98 (D): C 178.715 178.715 178.956 -0.241 RESID 98 (D): CA 57.019 57.019 57.680 -0.661 RESID 98 (D): CB 38.479 38.479 40.811 -2.332 RESID 98 (D): H 8.102 8.102 8.563 -0.461 RESID 99 (E): N 120.103 120.103 119.593 0.510 RESID 99 (E): C 179.513 179.513 179.270 0.243 RESID 99 (E): CA 53.752 53.752 59.391 -5.639 RESID 99 (E): CB 28.491 28.491 29.829 -1.338 RESID 99 (E): H 8.115 8.115 8.084 0.031 RESID 100 (F): N 120.218 120.218 118.906 1.312 RESID 100 (F): C 178.618 178.618 177.698 0.920 RESID 100 (F): CA 57.460 57.460 61.276 -3.816 RESID 100 (F): CB 40.336 40.336 39.561 0.775 RESID 100 (F): H 8.535 8.535 8.571 -0.036 RESID 101 (E): N 117.531 117.531 121.312 -3.781 RESID 101 (E): C 177.339 177.339 179.010 -1.671 RESID 101 (E): CA 57.601 57.601 60.172 -2.571 RESID 101 (E): CB 28.593 28.593 29.797 -1.204 RESID 101 (E): H 8.032 8.032 8.461 -0.429 RESID 102 (L): N 116.641 116.641 115.853 0.788 RESID 102 (L): CA 56.588 56.588 57.878 -1.290 RESID 102 (L): CB 40.773 40.773 41.627 -0.854 RESID 102 (L): H 7.369 7.369 7.763 -0.394 RESID 103 (R): N 115.854 115.854 119.107 -3.253 RESID 103 (R): C 177.605 177.605 178.172 -0.567 RESID 103 (R): CA 58.987 58.987 58.515 0.472 RESID 103 (R): CB 31.150 31.150 31.168 -0.017 RESID 103 (R): H 7.472 7.472 7.571 -0.099 RESID 104 (Y): N 119.078 119.078 119.705 -0.627 RESID 104 (Y): C 174.962 174.962 177.523 -2.561 RESID 104 (Y): CA 60.841 60.841 61.425 -0.584 RESID 104 (Y): CB 36.628 36.628 38.733 -2.105 RESID 104 (Y): H 7.904 7.904 8.053 -0.149 RESID 105 (R): N 119.378 119.378 118.566 0.812 RESID 105 (R): C 178.395 178.395 177.145 1.250 RESID 105 (R): CA 57.921 57.921 56.743 1.178 RESID 105 (R): CB 27.794 27.794 29.089 -1.295 RESID 105 (R): H 7.195 7.195 8.616 -1.421 RESID 106 (R): N 118.875 118.875 119.846 -0.971 RESID 106 (R): C 177.257 177.257 176.239 1.018 RESID 106 (R): CA 56.915 56.915 55.792 1.123 RESID 106 (R): CB 27.554 27.554 30.145 -2.591 RESID 106 (R): H 8.452 8.452 7.780 0.672 RESID 107 (A): N 121.864 121.864 120.759 1.105 RESID 107 (A): C 175.701 175.701 176.437 -0.736 RESID 107 (A): CA 54.644 54.644 53.725 0.919 RESID 107 (A): CB 17.063 17.063 17.155 -0.092 RESID 107 (A): H 7.839 7.839 7.800 0.039 RESID 108 (F): N 121.984 121.984 117.219 4.765 RESID 108 (F): C 174.982 174.982 174.549 0.433 RESID 108 (F): CA 57.042 57.042 56.839 0.203 RESID 108 (F): CB 39.838 39.838 38.995 0.843 RESID 108 (F): H 8.392 8.392 8.023 0.369 RESID 109 (S): N 114.585 114.585 117.514 -2.929 RESID 109 (S): C 175.421 175.421 174.522 0.899 RESID 109 (S): CA 55.044 55.044 56.971 -1.927 RESID 109 (S): CB 63.241 63.241 65.032 -1.791 RESID 109 (S): H 7.810 7.810 7.711 0.099 RESID 110 (D): N 119.725 119.725 122.250 -2.525 RESID 110 (D): C 178.196 178.196 178.382 -0.186 RESID 110 (D): CA 55.980 55.980 56.676 -0.696 RESID 110 (D): CB 37.840 37.840 40.390 -2.550 RESID 110 (D): H 8.380 8.380 8.507 -0.127 RESID 111 (L): N 120.827 120.827 119.912 0.915 RESID 111 (L): C 178.804 178.804 178.330 0.474 RESID 111 (L): CA 57.099 57.099 58.547 -1.448 RESID 111 (L): CB 40.797 40.797 41.525 -0.728 RESID 111 (L): H 7.783 7.783 8.173 -0.390 RESID 112 (T): N 109.101 109.101 112.771 -3.670 RESID 112 (T): C 177.157 177.157 177.404 -0.247 RESID 112 (T): CA 64.690 64.690 66.056 -1.366 RESID 112 (T): CB 67.407 67.407 68.180 -0.773 RESID 112 (T): H 8.331 8.331 7.883 0.448 RESID 113 (S): N 115.811 115.811 118.485 -2.674 RESID 113 (S): C 175.319 175.319 176.718 -1.399 RESID 113 (S): CA 59.736 59.736 61.636 -1.900 RESID 113 (S): CB 62.213 62.213 62.847 -0.634 RESID 113 (S): H 7.645 7.645 7.666 -0.021 RESID 114 (Q): N 118.421 118.421 123.024 -4.603 RESID 114 (Q): C 175.978 175.978 178.052 -2.074 RESID 114 (Q): CA 56.459 56.459 58.533 -2.074 RESID 114 (Q): CB 28.011 28.011 28.504 -0.493 RESID 114 (Q): H 7.614 7.614 8.204 -0.590 RESID 115 (L): N 118.236 118.236 118.197 0.039 RESID 115 (L): C 176.198 176.198 177.468 -1.270 RESID 115 (L): CA 54.804 54.804 56.141 -1.337 RESID 115 (L): CB 42.555 42.555 42.705 -0.149 RESID 115 (L): H 7.383 7.383 8.225 -0.842 RESID 116 (H): N 119.694 119.694 116.022 3.672 RESID 116 (H): C 174.122 174.122 174.331 -0.209 RESID 116 (H): CA 56.379 56.379 57.559 -1.180 RESID 116 (H): CB 28.251 28.251 28.949 -0.698 RESID 116 (H): H 8.158 8.158 8.011 0.147 RESID 117 (I): N 122.347 122.347 113.666 8.681 RESID 117 (I): C 176.377 176.377 175.402 0.975 RESID 117 (I): CA 60.717 60.717 61.971 -1.254 RESID 117 (I): CB 37.224 37.224 35.682 1.542 RESID 117 (I): H 8.658 8.658 8.112 0.546 RESID 118 (T): N 115.798 115.798 119.603 -3.805 RESID 118 (T): CA 57.921 57.921 59.984 -2.063 RESID 118 (T): CB 63.434 63.434 68.733 -5.299 RESID 118 (T): H 8.227 8.227 8.141 0.086 RESID 120 (G): N 109.574 109.574 108.438 1.136 RESID 120 (G): C 180.495 180.495 173.781 6.714 RESID 120 (G): CA 44.393 44.393 45.832 -1.439 RESID 120 (G): H 8.429 8.429 8.214 0.215 RESID 121 (T): N 113.419 113.419 112.992 0.427 RESID 121 (T): C 178.096 178.096 175.221 2.875 RESID 121 (T): CA 62.041 62.041 63.085 -1.044 RESID 121 (T): CB 63.994 63.994 67.843 -3.849 RESID 121 (T): H 7.774 7.774 8.323 -0.549 RESID 122 (A): N 121.876 121.876 123.610 -1.734 RESID 122 (A): C 177.397 177.397 177.144 0.253 RESID 122 (A): CA 52.624 52.624 52.762 -0.138 RESID 122 (A): CB 18.525 18.525 19.837 -1.312 RESID 122 (A): H 7.944 7.944 7.995 -0.051 RESID 123 (Y): N 120.931 120.931 113.326 7.605 RESID 123 (Y): C 176.060 176.060 176.794 -0.734 RESID 123 (Y): CA 60.055 60.055 58.803 1.252 RESID 123 (Y): CB 36.482 36.482 38.181 -1.699 RESID 123 (Y): H 8.748 8.748 7.906 0.842 RESID 124 (Q): N 115.002 115.002 121.438 -6.436 RESID 124 (Q): C 178.098 178.098 178.206 -0.108 RESID 124 (Q): CA 58.640 58.640 58.979 -0.339 RESID 124 (Q): CB 26.516 26.516 28.364 -1.848 RESID 124 (Q): H 8.454 8.454 7.618 0.836 RESID 125 (S): N 114.135 114.135 116.102 -1.967 RESID 125 (S): C 179.557 179.557 176.186 3.371 RESID 125 (S): CA 61.357 61.357 61.261 0.096 RESID 125 (S): CB 61.357 61.357 62.895 -1.538 RESID 125 (S): H 7.283 7.283 7.834 -0.551 RESID 126 (F): N 113.327 113.327 123.872 -10.545 RESID 126 (F): C 174.879 174.879 176.884 -2.005 RESID 126 (F): CA 61.117 61.117 60.412 0.705 RESID 126 (F): CB 37.703 37.703 39.347 -1.644 RESID 126 (F): H 6.606 6.606 7.497 -0.891 RESID 127 (E): N 119.398 119.398 119.355 0.043 RESID 127 (E): C 176.857 176.857 178.438 -1.581 RESID 127 (E): CA 58.058 58.058 59.774 -1.716 RESID 127 (E): CB 28.890 28.890 29.390 -0.500 RESID 127 (E): H 8.546 8.546 7.867 0.679 RESID 128 (Q): N 114.754 114.754 118.794 -4.040 RESID 128 (Q): C 178.356 178.356 178.565 -0.209 RESID 128 (Q): CA 58.080 58.080 58.595 -0.515 RESID 128 (Q): CB 26.995 26.995 28.444 -1.449 RESID 128 (Q): H 7.525 7.525 7.867 -0.342 RESID 129 (V): N 118.194 118.194 119.340 -1.146 RESID 129 (V): C 177.756 177.756 178.635 -0.879 RESID 129 (V): CA 65.090 65.090 66.187 -1.097 RESID 129 (V): CB 30.249 30.249 31.289 -1.040 RESID 129 (V): H 7.036 7.036 7.726 -0.690 RESID 130 (V): N 119.459 119.459 119.525 -0.066 RESID 130 (V): C 177.714 177.714 178.120 -0.406 RESID 130 (V): CA 65.409 65.409 65.965 -0.556 RESID 130 (V): CB 29.472 29.472 30.305 -0.833 RESID 130 (V): H 7.831 7.831 8.156 -0.325 RESID 131 (N): N 117.212 117.212 117.689 -0.477 RESID 131 (N): C 178.775 178.775 177.129 1.646 RESID 131 (N): CA 54.644 54.644 56.581 -1.937 RESID 131 (N): CB 36.265 36.265 38.509 -2.244 RESID 131 (N): H 8.374 8.374 8.588 -0.214 RESID 132 (E): N 118.393 118.393 119.701 -1.308 RESID 132 (E): C 179.097 179.097 178.127 0.970 RESID 132 (E): CA 57.978 57.978 58.707 -0.729 RESID 132 (E): CB 27.372 27.372 29.316 -1.944 RESID 132 (E): H 7.226 7.226 7.505 -0.279 RESID 133 (L): N 120.835 120.835 119.029 1.806 RESID 133 (L): C 178.016 178.016 177.876 0.140 RESID 133 (L): CA 56.802 56.802 57.397 -0.595 RESID 133 (L): CB 39.781 39.781 41.739 -1.958 RESID 133 (L): H 7.467 7.467 7.454 0.013 RESID 134 (F): N 112.847 112.847 117.234 -4.387 RESID 134 (F): C 176.258 176.258 177.050 -0.792 RESID 134 (F): CA 56.539 56.539 60.084 -3.545 RESID 134 (F): CB 37.863 37.863 38.405 -0.542 RESID 134 (F): H 6.926 6.926 7.038 -0.112 RESID 135 (R): N 123.664 123.664 117.409 6.255 RESID 135 (R): C 176.957 176.957 176.005 0.952 RESID 135 (R): CA 58.937 58.937 57.623 1.314 RESID 135 (R): CB 28.011 28.011 30.193 -2.182 RESID 135 (R): H 7.144 7.144 7.827 -0.683 RESID 136 (D): N 116.448 116.448 116.420 0.028 RESID 136 (D): C 175.339 175.339 176.617 -1.278 RESID 136 (D): CA 53.343 53.343 54.353 -1.010 RESID 136 (D): CB 39.598 39.598 44.536 -4.938 RESID 136 (D): H 8.607 8.607 7.595 1.012 RESID 137 (G): N 108.506 108.506 109.070 -0.564 RESID 137 (G): C 172.324 172.324 173.656 -1.332 RESID 137 (G): CA 42.795 42.795 44.568 -1.773 RESID 137 (G): H 7.468 7.468 8.283 -0.815 RESID 138 (V): N 120.519 120.519 122.862 -2.343 RESID 138 (V): C 174.160 174.160 174.987 -0.827 RESID 138 (V): CA 61.893 61.893 61.541 0.352 RESID 138 (V): CB 30.808 30.808 29.499 1.309 RESID 138 (V): H 8.181 8.181 8.420 -0.239 RESID 139 (N): N 115.573 115.573 121.559 -5.986 RESID 139 (N): C 174.959 174.959 175.729 -0.770 RESID 139 (N): CA 51.025 51.025 51.434 -0.409 RESID 139 (N): CB 38.639 38.639 40.417 -1.778 RESID 139 (N): H 6.261 6.261 7.804 -1.543 RESID 140 (W): N 118.231 118.231 126.716 -8.485 RESID 140 (W): C 177.976 177.976 177.574 0.402 RESID 140 (W): CA 60.135 60.135 59.222 0.913 RESID 140 (W): CB 29.609 29.609 30.231 -0.622 RESID 140 (W): H 8.413 8.413 9.443 -1.030 RESID 141 (G): N 106.238 106.238 105.648 0.590 RESID 141 (G): C 177.297 177.297 175.465 1.832 RESID 141 (G): CA 46.471 46.471 45.880 0.591 RESID 141 (G): H 8.494 8.494 9.068 -0.574 RESID 142 (R): N 121.156 121.156 122.035 -0.879 RESID 142 (R): C 177.457 177.457 177.935 -0.478 RESID 142 (R): CA 57.498 57.498 57.429 0.069 RESID 142 (R): CB 29.609 29.609 30.122 -0.513 RESID 142 (R): H 8.104 8.104 7.452 0.652 RESID 143 (I): N 120.888 120.888 120.047 0.841 RESID 143 (I): C 177.756 177.756 177.057 0.699 RESID 143 (I): CA 65.889 65.889 64.107 1.782 RESID 143 (I): CB 35.603 35.603 37.813 -2.210 RESID 143 (I): H 7.696 7.696 7.821 -0.125 RESID 144 (V): N 120.958 120.958 118.939 2.019 RESID 144 (V): C 177.557 177.557 177.595 -0.038 RESID 144 (V): CA 67.088 67.088 66.501 0.587 RESID 144 (V): CB 30.089 30.089 30.004 0.085 RESID 144 (V): H 8.229 8.229 7.708 0.521 RESID 145 (A): N 121.229 121.229 122.607 -1.378 RESID 145 (A): C 177.999 177.999 179.104 -1.105 RESID 145 (A): CA 54.062 54.062 55.030 -0.968 RESID 145 (A): CB 16.983 16.983 18.284 -1.301 RESID 145 (A): H 7.579 7.579 7.599 -0.020 RESID 146 (F): N 119.338 119.338 120.049 -0.711 RESID 146 (F): C 179.432 179.432 177.112 2.320 RESID 146 (F): CA 61.169 61.169 62.100 -0.931 RESID 146 (F): CB 37.863 37.863 39.071 -1.208 RESID 146 (F): H 7.985 7.985 8.074 -0.089 RESID 147 (F): N 119.900 119.900 117.333 2.567 RESID 147 (F): C 177.399 177.399 177.753 -0.354 RESID 147 (F): CA 59.119 59.119 62.222 -3.103 RESID 147 (F): CB 39.438 39.438 38.378 1.060 RESID 147 (F): H 7.824 7.824 8.416 -0.592 RESID 148 (S): N 114.725 114.725 116.566 -1.841 RESID 148 (S): C 177.357 177.357 176.099 1.258 RESID 148 (S): CA 63.115 63.115 62.046 1.069 RESID 148 (S): CB 61.893 61.893 62.175 -0.282 RESID 148 (S): H 8.423 8.423 7.871 0.552 RESID 149 (F): N 124.361 124.361 121.351 3.010 RESID 149 (F): C 176.338 176.338 178.045 -1.707 RESID 149 (F): CA 59.336 59.336 61.736 -2.400 RESID 149 (F): CB 37.281 37.281 38.537 -1.256 RESID 149 (F): H 9.097 9.097 8.344 0.753 RESID 150 (G): N 105.935 105.935 105.867 0.068 RESID 150 (G): C 176.398 176.398 176.149 0.249 RESID 150 (G): CA 47.030 47.030 46.738 0.292 RESID 150 (G): H 7.937 7.937 7.966 -0.029 RESID 151 (G): N 107.449 107.449 110.224 -2.775 RESID 151 (G): C 174.300 174.300 175.919 -1.619 RESID 151 (G): CA 46.950 46.950 46.764 0.186 RESID 151 (G): H 8.803 8.803 8.265 0.538 RESID 152 (A): N 124.384 124.384 124.974 -0.590 RESID 152 (A): C 177.636 177.636 179.326 -1.690 RESID 152 (A): CA 54.142 54.142 54.726 -0.584 RESID 152 (A): CB 17.063 17.063 18.380 -1.317 RESID 152 (A): H 8.232 8.232 7.885 0.347 RESID 153 (L): N 118.871 118.871 120.008 -1.137 RESID 153 (L): C 179.937 179.937 178.699 1.238 RESID 153 (L): CA 56.588 56.588 57.748 -1.160 RESID 153 (L): CB 40.660 40.660 41.700 -1.040 RESID 153 (L): H 8.159 8.159 7.868 0.291 RESID 154 (C): N 118.554 118.554 118.789 -0.235 RESID 154 (C): C 177.332 177.332 176.942 0.390 RESID 154 (C): CA 60.296 60.296 62.699 -2.403 RESID 154 (C): CB 25.237 25.237 26.015 -0.778 RESID 154 (C): H 8.049 8.049 8.427 -0.378 RESID 155 (V): N 118.474 118.474 122.024 -3.550 RESID 155 (V): C 175.723 175.723 178.454 -2.731 RESID 155 (V): CA 66.129 66.129 66.996 -0.867 RESID 155 (V): CB 30.728 30.728 30.731 -0.003 RESID 155 (V): H 8.016 8.016 7.461 0.555 RESID 156 (E): N 119.114 119.114 118.429 0.685 RESID 156 (E): C 178.036 178.036 179.048 -1.012 RESID 156 (E): CA 61.278 61.278 58.078 3.200 RESID 156 (E): CB 27.452 27.452 28.931 -1.479 RESID 156 (E): H 8.025 8.025 7.925 0.100 RESID 157 (S): N 113.391 113.391 116.371 -2.980 RESID 157 (S): C 175.299 175.299 176.351 -1.052 RESID 157 (S): CA 62.373 62.373 62.126 0.247 RESID 157 (S): CB 60.854 60.854 63.280 -2.426 RESID 157 (S): H 7.629 7.629 7.857 -0.228 RESID 158 (V): N 120.493 120.493 121.597 -1.104 RESID 158 (V): C 173.977 173.977 177.390 -3.413 RESID 158 (V): CA 65.729 65.729 64.588 1.141 RESID 158 (V): CB 29.609 29.609 31.290 -1.681 RESID 158 (V): H 7.374 7.374 7.564 -0.190 RESID 159 (D): N 123.215 123.215 121.643 1.572 RESID 159 (D): C 177.696 177.696 177.643 0.053 RESID 159 (D): CA 56.619 56.619 56.703 -0.084 RESID 159 (D): CB 39.918 39.918 40.965 -1.047 RESID 159 (D): H 8.309 8.309 8.344 -0.035 RESID 160 (K): N 115.648 115.648 118.175 -2.527 RESID 160 (K): C 174.839 174.839 175.627 -0.788 RESID 160 (K): CA 55.101 55.101 56.031 -0.929 RESID 160 (K): CB 30.488 30.488 32.996 -2.508 RESID 160 (K): H 7.541 7.541 7.471 0.070 RESID 161 (E): N 113.911 113.911 116.881 -2.970 RESID 161 (E): C 175.781 175.781 176.630 -0.849 RESID 161 (E): CA 56.779 56.779 58.210 -1.431 RESID 161 (E): CB 25.054 25.054 27.776 -2.722 RESID 161 (E): H 7.842 7.842 8.092 -0.250 RESID 162 (M): N 118.882 118.882 116.485 2.397 RESID 162 (M): C 176.597 176.597 177.543 -0.946 RESID 162 (M): CA 52.646 52.646 57.803 -5.157 RESID 162 (M): CB 30.488 30.488 33.738 -3.250 RESID 162 (M): H 8.420 8.420 8.078 0.342 RESID 163 (Q): N 119.366 119.366 117.341 2.025 RESID 163 (Q): C 177.397 177.397 176.949 0.448 RESID 163 (Q): CA 59.176 59.176 58.718 0.458 RESID 163 (Q): CB 26.093 26.093 27.389 -1.296 RESID 163 (Q): H 8.615 8.615 8.440 0.175 RESID 164 (V): N 116.957 116.957 120.391 -3.434 RESID 164 (V): C 175.459 175.459 177.466 -2.007 RESID 164 (V): CA 62.852 62.852 65.924 -3.072 RESID 164 (V): CB 30.089 30.089 31.362 -1.273 RESID 164 (V): H 7.938 7.938 8.149 -0.211 RESID 165 (L): N 117.124 117.124 119.516 -2.392 RESID 165 (L): C 177.714 177.714 178.383 -0.669 RESID 165 (L): CA 55.683 55.683 58.135 -2.452 RESID 165 (L): CB 39.678 39.678 41.842 -2.164 RESID 165 (L): H 7.741 7.741 7.781 -0.040 RESID 166 (V): N 119.434 119.434 118.197 1.237 RESID 166 (V): C 176.817 176.817 178.076 -1.259 RESID 166 (V): CA 66.848 66.848 65.531 1.317 RESID 166 (V): CB 29.370 29.370 31.074 -1.704 RESID 166 (V): H 7.342 7.342 7.905 -0.563 RESID 167 (S): N 110.775 110.775 116.134 -5.359 RESID 167 (S): C 176.737 176.737 176.862 -0.125 RESID 167 (S): CA 60.215 60.215 62.233 -2.018 RESID 167 (S): CB 61.654 61.654 62.701 -1.047 RESID 167 (S): H 8.099 8.099 8.679 -0.580 RESID 168 (R): N 122.916 122.916 120.621 2.295 RESID 168 (R): C 175.439 175.439 178.059 -2.620 RESID 168 (R): CA 60.615 60.615 57.328 3.287 RESID 168 (R): CB 28.011 28.011 29.894 -1.883 RESID 168 (R): H 6.596 6.596 7.830 -1.234 RESID 169 (I): N 118.335 118.335 120.814 -2.479 RESID 169 (I): C 177.779 177.779 177.720 0.059 RESID 169 (I): CA 64.131 64.131 65.492 -1.361 RESID 169 (I): CB 36.961 36.961 37.678 -0.717 RESID 169 (I): H 7.928 7.928 7.912 0.016 RESID 170 (A): N 119.271 119.271 121.034 -1.763 RESID 170 (A): C 179.195 179.195 179.179 0.016 RESID 170 (A): CA 53.902 53.902 55.413 -1.511 RESID 170 (A): CB 16.824 16.824 17.858 -1.034 RESID 170 (A): H 7.672 7.672 8.386 -0.714 RESID 171 (A): N 120.393 120.393 121.656 -1.263 RESID 171 (A): C 180.833 180.833 179.541 1.292 RESID 171 (A): CA 54.142 54.142 54.627 -0.485 RESID 171 (A): CB 16.504 16.504 17.786 -1.282 RESID 171 (A): H 7.258 7.258 7.334 -0.076 RESID 172 (W): N 121.501 121.501 118.614 2.887 RESID 172 (W): C 179.350 179.350 178.547 0.803 RESID 172 (W): CA 57.019 57.019 58.888 -1.869 RESID 172 (W): CB 27.292 27.292 28.700 -1.407 RESID 172 (W): H 8.936 8.936 7.880 1.056 RESID 173 (M): N 117.211 117.211 119.718 -2.507 RESID 173 (M): C 176.158 176.158 178.242 -2.084 RESID 173 (M): CA 60.238 60.238 59.321 0.917 RESID 173 (M): CB 28.833 28.833 32.891 -4.058 RESID 173 (M): H 8.885 8.885 8.691 0.194 RESID 174 (A): N 120.901 120.901 120.750 0.151 RESID 174 (A): C 178.875 178.875 179.578 -0.703 RESID 174 (A): CA 54.861 54.861 55.528 -0.667 RESID 174 (A): CB 16.687 16.687 18.042 -1.355 RESID 174 (A): H 8.206 8.206 8.450 -0.244 RESID 175 (T): N 116.591 116.591 117.371 -0.780 RESID 175 (T): C 174.782 174.782 176.702 -1.920 RESID 175 (T): CA 66.209 66.209 67.018 -0.809 RESID 175 (T): CB 68.046 68.046 68.665 -0.619 RESID 175 (T): H 8.530 8.530 7.746 0.784 RESID 176 (Y): N 123.375 123.375 122.865 0.510 RESID 176 (Y): C 179.255 179.255 177.452 1.803 RESID 176 (Y): CA 62.373 62.373 61.974 0.400 RESID 176 (Y): CB 37.863 37.863 38.706 -0.843 RESID 176 (Y): H 8.822 8.822 8.617 0.205 RESID 177 (L): N 119.511 119.511 120.676 -1.165 RESID 177 (L): C 177.979 177.979 178.422 -0.443 RESID 177 (L): CA 58.457 58.457 58.525 -0.068 RESID 177 (L): CB 41.276 41.276 41.924 -0.648 RESID 177 (L): H 8.759 8.759 8.748 0.011 RESID 178 (N): N 117.233 117.233 116.663 0.570 RESID 178 (N): C 176.021 176.021 176.946 -0.925 RESID 178 (N): CA 55.843 55.843 56.112 -0.269 RESID 178 (N): CB 38.103 38.103 38.468 -0.365 RESID 178 (N): H 8.333 8.333 7.876 0.457 RESID 179 (D): N 115.264 115.264 119.122 -3.858 RESID 179 (D): C 177.557 177.557 177.095 0.462 RESID 179 (D): CA 55.900 55.900 56.756 -0.856 RESID 179 (D): CB 39.279 39.279 41.307 -2.028 RESID 179 (D): H 8.451 8.451 8.086 0.365 RESID 180 (H): N 111.728 111.728 114.150 -2.422 RESID 180 (H): C 175.479 175.479 176.795 -1.316 RESID 180 (H): CA 55.421 55.421 56.351 -0.930 RESID 180 (H): CB 29.609 29.609 32.463 -2.854 RESID 180 (H): H 8.073 8.073 7.782 0.291 RESID 181 (L): N 116.833 116.833 122.170 -5.337 RESID 181 (L): C 176.160 176.160 178.358 -2.198 RESID 181 (L): CA 55.021 55.021 59.064 -4.043 RESID 181 (L): CB 41.756 41.756 42.026 -0.270 RESID 181 (L): H 7.183 7.183 7.953 -0.770 RESID 182 (E): N 121.364 121.364 119.030 2.334 RESID 182 (E): CA 61.014 61.014 61.796 -0.782 RESID 182 (E): CB 25.956 25.956 27.610 -1.654 RESID 182 (E): H 8.596 8.596 8.763 -0.167 RESID 184 (W): N 117.804 117.804 118.258 -0.454 RESID 184 (W): C 179.217 179.217 177.633 1.584 RESID 184 (W): CA 65.672 65.672 59.608 6.064 RESID 184 (W): CB 29.073 29.073 30.120 -1.047 RESID 184 (W): H 7.070 7.070 7.701 -0.631 RESID 185 (I): N 121.825 121.825 119.056 2.769 RESID 185 (I): C 178.655 178.655 178.174 0.481 RESID 185 (I): CA 65.272 65.272 65.024 0.248 RESID 185 (I): CB 35.945 35.945 38.007 -2.062 RESID 185 (I): H 8.396 8.396 8.129 0.267 RESID 186 (Q): N 116.489 116.489 116.821 -0.332 RESID 186 (Q): C 179.035 179.035 175.673 3.362 RESID 186 (Q): CA 57.818 57.818 56.443 1.375 RESID 186 (Q): CB 26.813 26.813 26.979 -0.166 RESID 186 (Q): H 8.374 8.374 7.935 0.439 RESID 187 (E): N 118.764 118.764 118.781 -0.017 RESID 187 (E): C 176.458 176.458 176.881 -0.423 RESID 187 (E): CA 57.019 57.019 56.627 0.392 RESID 187 (E): CB 28.411 28.411 30.860 -2.449 RESID 187 (E): H 7.515 7.515 7.489 0.026 RESID 188 (N): N 116.561 116.561 117.608 -1.047 RESID 188 (N): C 173.620 173.620 174.884 -1.264 RESID 188 (N): CA 52.863 52.863 53.394 -0.531 RESID 188 (N): CB 36.721 36.721 40.084 -3.363 RESID 188 (N): H 7.092 7.092 8.026 -0.934 RESID 189 (G): N 104.897 104.897 105.481 -0.584 RESID 189 (G): C 175.658 175.658 172.831 2.827 RESID 189 (G): CA 44.792 44.792 44.645 0.147 RESID 189 (G): H 7.339 7.339 7.473 -0.134 RESID 190 (G): N 108.292 108.292 107.812 0.480 RESID 190 (G): C 173.021 173.021 174.729 -1.708 RESID 190 (G): CA 43.354 43.354 44.732 -1.378 RESID 190 (G): H 8.462 8.462 9.118 -0.656 RESID 191 (W): N 118.031 118.031 121.164 -3.133 RESID 191 (W): C 178.136 178.136 177.224 0.912 RESID 191 (W): CA 59.416 59.416 60.122 -0.706 RESID 191 (W): CB 28.650 28.650 29.004 -0.354 RESID 191 (W): H 8.673 8.673 8.383 0.290 RESID 192 (D): N 117.298 117.298 118.727 -1.429 RESID 192 (D): C 179.058 179.058 177.651 1.407 RESID 192 (D): CA 56.859 56.859 56.374 0.485 RESID 192 (D): CB 39.279 39.279 39.877 -0.598 RESID 192 (D): H 8.846 8.846 8.054 0.792 RESID 193 (T): N 116.061 116.061 114.017 2.044 RESID 193 (T): C 174.979 174.979 176.144 -1.165 RESID 193 (T): CA 65.649 65.649 64.311 1.338 RESID 193 (T): CB 67.327 67.327 68.640 -1.313 RESID 193 (T): H 7.431 7.431 7.548 -0.117 RESID 194 (F): N 121.789 121.789 123.421 -1.632 RESID 194 (F): C 176.418 176.418 176.542 -0.124 RESID 194 (F): CA 61.014 61.014 61.159 -0.145 RESID 194 (F): CB 36.881 36.881 39.399 -2.518 RESID 194 (F): H 6.527 6.527 8.191 -1.664 RESID 195 (V): N 116.988 116.988 116.591 0.397 RESID 195 (V): C 178.078 178.078 178.262 -0.184 RESID 195 (V): CA 65.752 65.752 66.006 -0.254 RESID 195 (V): CB 30.488 30.488 30.813 -0.325 RESID 195 (V): H 7.747 7.747 8.075 -0.328 RESID 196 (E): N 120.171 120.171 119.528 0.643 RESID 196 (E): C 177.976 177.976 178.954 -0.978 RESID 196 (E): CA 58.320 58.320 59.363 -1.043 RESID 196 (E): CB 28.673 28.673 29.191 -0.518 RESID 196 (E): H 7.497 7.497 7.976 -0.479 RESID 197 (L): N 117.210 117.210 113.870 3.340 RESID 197 (L): C 178.376 178.376 176.882 1.494 RESID 197 (L): CA 55.900 55.900 56.146 -0.246 RESID 197 (L): CB 42.395 42.395 40.813 1.582 RESID 197 (L): H 7.626 7.626 7.501 0.125 RESID 198 (Y): N 115.681 115.681 120.537 -4.856 RESID 198 (Y): C 176.577 176.577 176.460 0.117 RESID 198 (Y): CA 58.377 58.377 58.783 -0.406 RESID 198 (Y): CB 37.521 37.521 40.351 -2.830 RESID 198 (Y): H 8.081 8.081 7.586 0.495 RESID 199 (G): N 108.201 108.201 104.304 3.897 RESID 199 (G): C 173.640 173.640 173.784 -0.144 RESID 199 (G): CA 44.553 44.553 45.374 -0.821 RESID 199 (G): H 8.032 8.032 8.328 -0.296 RESID 200 (N): N 118.385 118.385 117.758 0.627 RESID 200 (N): C 175.081 175.081 173.735 1.346 RESID 200 (N): CA 52.784 52.784 53.094 -0.310 RESID 200 (N): CB 37.441 37.441 39.746 -2.305 RESID 200 (N): H 8.300 8.300 7.801 0.499 N HA C CA CB H RESID 6 (Q): 4.327 ----- 0.256 -0.179 1.425 -0.380 RESID 7 (S): 1.781 ----- -0.400 -4.512 -0.923 -0.643 RESID 8 (N): -1.852 ----- 0.186 -2.965 -1.561 0.415 RESID 9 (R): -2.481 ----- -1.402 -1.731 0.990 -0.515 RESID 10 (E): -2.586 ----- 0.143 -3.913 -0.115 -0.271 RESID 11 (L): -0.406 ----- -0.868 -0.641 -1.474 0.121 RESID 12 (V): -2.442 ----- -2.114 -0.193 -0.236 -0.551 RESID 13 (V): 0.723 ----- 1.228 -0.182 -2.039 -0.160 RESID 14 (D): -2.184 ----- -0.794 0.046 1.122 0.129 RESID 15 (F): -1.423 ----- 0.306 1.153 -0.637 -0.158 RESID 16 (L): -3.734 ----- -2.794 -0.809 -1.460 0.440 RESID 17 (S): -1.800 ----- 0.508 -0.172 -1.938 0.059 RESID 18 (Y): 1.868 ----- 1.060 -1.556 -2.057 0.023 RESID 19 (K): 1.377 ----- 1.294 -1.672 -3.781 0.850 RESID 20 (L): -1.670 ----- 2.194 1.076 -2.313 0.350 RESID 21 (S): 4.967 ----- 3.808 1.874 -0.492 0.755 RESID 22 (Q): 1.536 ----- 1.248 0.267 -2.240 0.136 RESID 23 (K): -0.717 ----- 0.360 -3.136 -3.160 -0.959 RESID 24 (G): -3.983 ----- 0.831 -0.841 ----- -0.687 RESID 25 (Y): 2.692 ----- -0.012 2.300 1.918 0.325 RESID 26 (S): -6.925 ----- -2.236 -2.371 -0.616 0.207 RESID 27 (W): 4.671 ----- -2.832 -0.093 0.223 0.193 RESID 28 (S): -0.737 ----- -2.696 5.993 0.025 0.540 RESID 29 (Q): 0.309 ----- 1.058 -2.576 -0.526 -0.208 RESID 30 (F): -4.165 ----- 0.114 -2.480 -2.293 -0.979 RESID 87 (A): 0.888 ----- -1.198 -2.140 -1.845 -0.573 RESID 88 (A): 0.698 ----- -0.546 3.739 0.226 0.196 RESID 89 (V): 0.509 ----- 0.208 -4.263 -0.338 -0.295 RESID 90 (K): 2.777 ----- -2.924 -3.675 -2.874 0.405 RESID 91 (Q): -2.667 ----- -1.067 -0.311 -0.895 0.518 RESID 92 (A): -3.996 ----- -0.216 -1.069 -1.455 -0.639 RESID 93 (L): 2.144 ----- -0.063 0.726 0.140 0.340 RESID 94 (R): -2.234 ----- -0.118 0.081 -1.560 0.250 RESID 95 (E): -3.484 ----- 0.807 -1.434 -1.177 -0.643 RESID 96 (A): 1.921 ----- 1.161 -0.897 -0.662 1.124 RESID 97 (G): 1.031 ----- 1.802 -1.470 ----- 0.675 RESID 98 (D): -0.264 ----- -0.241 -0.661 -2.332 -0.461 RESID 99 (E): 0.510 ----- 0.243 -5.639 -1.338 0.031 RESID 100 (F): 1.312 ----- 0.920 -3.816 0.775 -0.036 RESID 101 (E): -3.781 ----- -1.671 -2.571 -1.204 -0.429 RESID 102 (L): 0.788 ----- ----- -1.290 -0.854 -0.394 RESID 103 (R): -3.253 ----- -0.567 0.472 -0.017 -0.099 RESID 104 (Y): -0.627 ----- -2.561 -0.584 -2.105 -0.149 RESID 105 (R): 0.812 ----- 1.250 1.178 -1.295 -1.421 RESID 106 (R): -0.971 ----- 1.018 1.123 -2.591 0.672 RESID 107 (A): 1.105 ----- -0.736 0.919 -0.092 0.039 RESID 108 (F): 4.765 ----- 0.433 0.203 0.843 0.369 RESID 109 (S): -2.929 ----- 0.899 -1.927 -1.791 0.099 RESID 110 (D): -2.525 ----- -0.186 -0.696 -2.550 -0.127 RESID 111 (L): 0.915 ----- 0.474 -1.448 -0.728 -0.390 RESID 112 (T): -3.670 ----- -0.247 -1.366 -0.773 0.448 RESID 113 (S): -2.674 ----- -1.399 -1.900 -0.634 -0.021 RESID 114 (Q): -4.603 ----- -2.074 -2.074 -0.493 -0.590 RESID 115 (L): 0.039 ----- -1.270 -1.337 -0.149 -0.842 RESID 116 (H): 3.672 ----- -0.209 -1.180 -0.698 0.147 RESID 117 (I): 8.681 ----- 0.975 -1.254 1.542 0.546 RESID 118 (T): -3.805 ----- ----- -2.063 -5.299 0.086 RESID 120 (G): 1.136 ----- 6.714 -1.439 ----- 0.215 RESID 121 (T): 0.427 ----- 2.875 -1.044 -3.849 -0.549 RESID 122 (A): -1.734 ----- 0.253 -0.138 -1.312 -0.051 RESID 123 (Y): 7.605 ----- -0.734 1.252 -1.699 0.842 RESID 124 (Q): -6.436 ----- -0.108 -0.339 -1.848 0.836 RESID 125 (S): -1.967 ----- 3.371 0.096 -1.538 -0.551 RESID 126 (F): -10.545 ----- -2.005 0.705 -1.644 -0.891 RESID 127 (E): 0.043 ----- -1.581 -1.716 -0.500 0.679 RESID 128 (Q): -4.040 ----- -0.209 -0.515 -1.449 -0.342 RESID 129 (V): -1.146 ----- -0.879 -1.097 -1.040 -0.690 RESID 130 (V): -0.066 ----- -0.406 -0.556 -0.833 -0.325 RESID 131 (N): -0.477 ----- 1.646 -1.937 -2.244 -0.214 RESID 132 (E): -1.308 ----- 0.970 -0.729 -1.944 -0.279 RESID 133 (L): 1.806 ----- 0.140 -0.595 -1.958 0.013 RESID 134 (F): -4.387 ----- -0.792 -3.545 -0.542 -0.112 RESID 135 (R): 6.255 ----- 0.952 1.314 -2.182 -0.683 RESID 136 (D): 0.028 ----- -1.278 -1.010 -4.938 1.012 RESID 137 (G): -0.564 ----- -1.332 -1.773 ----- -0.815 RESID 138 (V): -2.343 ----- -0.827 0.352 1.309 -0.239 RESID 139 (N): -5.986 ----- -0.770 -0.409 -1.778 -1.543 RESID 140 (W): -8.485 ----- 0.402 0.913 -0.622 -1.030 RESID 141 (G): 0.590 ----- 1.832 0.591 ----- -0.574 RESID 142 (R): -0.879 ----- -0.478 0.069 -0.513 0.652 RESID 143 (I): 0.841 ----- 0.699 1.782 -2.210 -0.125 RESID 144 (V): 2.019 ----- -0.038 0.587 0.085 0.521 RESID 145 (A): -1.378 ----- -1.105 -0.968 -1.301 -0.020 RESID 146 (F): -0.711 ----- 2.320 -0.931 -1.208 -0.089 RESID 147 (F): 2.567 ----- -0.354 -3.103 1.060 -0.592 RESID 148 (S): -1.841 ----- 1.258 1.069 -0.282 0.552 RESID 149 (F): 3.010 ----- -1.707 -2.400 -1.256 0.753 RESID 150 (G): 0.068 ----- 0.249 0.292 ----- -0.029 RESID 151 (G): -2.775 ----- -1.619 0.186 ----- 0.538 RESID 152 (A): -0.590 ----- -1.690 -0.584 -1.317 0.347 RESID 153 (L): -1.137 ----- 1.238 -1.160 -1.040 0.291 RESID 154 (C): -0.235 ----- 0.390 -2.403 -0.778 -0.378 RESID 155 (V): -3.550 ----- -2.731 -0.867 -0.003 0.555 RESID 156 (E): 0.685 ----- -1.012 3.200 -1.479 0.100 RESID 157 (S): -2.980 ----- -1.052 0.247 -2.426 -0.228 RESID 158 (V): -1.104 ----- -3.413 1.141 -1.681 -0.190 RESID 159 (D): 1.572 ----- 0.053 -0.084 -1.047 -0.035 RESID 160 (K): -2.527 ----- -0.788 -0.929 -2.508 0.070 RESID 161 (E): -2.970 ----- -0.849 -1.431 -2.722 -0.250 RESID 162 (M): 2.397 ----- -0.946 -5.157 -3.250 0.342 RESID 163 (Q): 2.025 ----- 0.448 0.458 -1.296 0.175 RESID 164 (V): -3.434 ----- -2.007 -3.072 -1.273 -0.211 RESID 165 (L): -2.392 ----- -0.669 -2.452 -2.164 -0.040 RESID 166 (V): 1.237 ----- -1.259 1.317 -1.704 -0.563 RESID 167 (S): -5.359 ----- -0.125 -2.018 -1.047 -0.580 RESID 168 (R): 2.295 ----- -2.620 3.287 -1.883 -1.234 RESID 169 (I): -2.479 ----- 0.059 -1.361 -0.717 0.016 RESID 170 (A): -1.763 ----- 0.016 -1.511 -1.034 -0.714 RESID 171 (A): -1.263 ----- 1.292 -0.485 -1.282 -0.076 RESID 172 (W): 2.887 ----- 0.803 -1.869 -1.407 1.056 RESID 173 (M): -2.507 ----- -2.084 0.917 -4.058 0.194 RESID 174 (A): 0.151 ----- -0.703 -0.667 -1.355 -0.244 RESID 175 (T): -0.780 ----- -1.920 -0.809 -0.619 0.784 RESID 176 (Y): 0.510 ----- 1.803 0.400 -0.843 0.205 RESID 177 (L): -1.165 ----- -0.443 -0.068 -0.648 0.011 RESID 178 (N): 0.570 ----- -0.925 -0.269 -0.365 0.457 RESID 179 (D): -3.858 ----- 0.462 -0.856 -2.028 0.365 RESID 180 (H): -2.422 ----- -1.316 -0.930 -2.854 0.291 RESID 181 (L): -5.337 ----- -2.198 -4.043 -0.270 -0.770 RESID 182 (E): 2.334 ----- ----- -0.782 -1.654 -0.167 RESID 184 (W): -0.454 ----- 1.584 6.064 -1.047 -0.631 RESID 185 (I): 2.769 ----- 0.481 0.248 -2.062 0.267 RESID 186 (Q): -0.332 ----- 3.362 1.375 -0.166 0.439 RESID 187 (E): -0.017 ----- -0.423 0.392 -2.449 0.026 RESID 188 (N): -1.047 ----- -1.264 -0.531 -3.363 -0.934 RESID 189 (G): -0.584 ----- 2.827 0.147 ----- -0.134 RESID 190 (G): 0.480 ----- -1.708 -1.378 ----- -0.656 RESID 191 (W): -3.133 ----- 0.912 -0.706 -0.354 0.290 RESID 192 (D): -1.429 ----- 1.407 0.485 -0.598 0.792 RESID 193 (T): 2.044 ----- -1.165 1.338 -1.313 -0.117 RESID 194 (F): -1.632 ----- -0.124 -0.145 -2.518 -1.664 RESID 195 (V): 0.397 ----- -0.184 -0.254 -0.325 -0.328 RESID 196 (E): 0.643 ----- -0.978 -1.043 -0.518 -0.479 RESID 197 (L): 3.340 ----- 1.494 -0.246 1.582 0.125 RESID 198 (Y): -4.856 ----- 0.117 -0.406 -2.830 0.495 RESID 199 (G): 3.897 ----- -0.144 -0.821 ----- -0.296 RESID 200 (N): 0.627 ----- 1.346 -0.310 -2.305 0.499 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 138 Average Difference: 0.632 +/- 2.920 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: 1.502 ppm Count: 135 Average Difference: 0.121 +/- 1.503 ppm DATA CS_STAT_INFO CA RMS: 1.875 ppm Count: 138 Average Difference: 0.642 +/- 1.768 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 128 Average Difference: 1.224 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 138 Average Difference: 0.061 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.798 -4.627 RESID 5 (S): C 174.320 174.320 175.059 -0.739 RESID 5 (S): CA 57.898 57.898 58.332 -0.434 RESID 5 (S): CB 62.533 62.533 63.584 -1.051 RESID 5 (S): H 8.224 8.224 8.697 -0.473 RESID 6 (Q): N 122.369 122.369 120.280 2.089 RESID 6 (Q): C 176.418 176.418 176.402 0.016 RESID 6 (Q): CA 55.900 55.900 56.372 -0.472 RESID 6 (Q): CB 28.810 28.810 27.919 0.891 RESID 6 (Q): H 8.337 8.337 8.269 0.068 RESID 7 (S): N 116.584 116.584 115.523 1.061 RESID 7 (S): C 175.859 175.859 175.879 -0.020 RESID 7 (S): CA 56.260 56.260 61.434 -5.174 RESID 7 (S): CB 61.916 61.916 62.911 -0.995 RESID 7 (S): H 8.221 8.221 8.707 -0.486 RESID 8 (N): N 119.373 119.373 121.064 -1.691 RESID 8 (N): C 177.259 177.259 177.411 -0.152 RESID 8 (N): CA 53.207 53.207 56.123 -2.916 RESID 8 (N): CB 36.664 36.664 38.215 -1.551 RESID 8 (N): H 8.375 8.375 7.977 0.398 RESID 9 (R): N 119.039 119.039 121.250 -2.211 RESID 9 (R): C 176.977 176.977 178.486 -1.509 RESID 9 (R): CA 58.006 58.006 59.166 -1.160 RESID 9 (R): CB 31.310 31.310 30.153 1.157 RESID 9 (R): H 7.815 7.815 8.753 -0.938 RESID 10 (E): N 117.158 117.158 120.266 -3.108 RESID 10 (E): C 179.475 179.475 179.264 0.211 RESID 10 (E): CA 55.497 55.497 59.276 -3.779 RESID 10 (E): CB 28.993 28.993 29.050 -0.057 RESID 10 (E): H 7.949 7.949 8.234 -0.285 RESID 11 (L): N 119.880 119.880 120.291 -0.411 RESID 11 (L): C 178.096 178.096 179.149 -1.053 RESID 11 (L): CA 57.201 57.201 58.029 -0.828 RESID 11 (L): CB 39.918 39.918 41.358 -1.440 RESID 11 (L): H 7.807 7.807 7.884 -0.077 RESID 12 (V): N 117.702 117.702 119.714 -2.012 RESID 12 (V): C 176.377 176.377 178.505 -2.128 RESID 12 (V): CA 67.088 67.088 67.123 -0.035 RESID 12 (V): CB 30.968 30.968 31.131 -0.163 RESID 12 (V): H 7.690 7.690 8.021 -0.331 RESID 13 (V): N 116.258 116.258 115.949 0.309 RESID 13 (V): C 178.416 178.416 177.288 1.128 RESID 13 (V): CA 65.912 65.912 65.960 -0.049 RESID 13 (V): CB 28.593 28.593 30.764 -2.171 RESID 13 (V): H 8.225 8.225 8.197 0.028 RESID 14 (D): N 120.362 120.362 122.290 -1.928 RESID 14 (D): C 177.040 177.040 177.854 -0.814 RESID 14 (D): CA 57.978 57.978 57.563 0.415 RESID 14 (D): CB 42.258 42.258 41.172 1.086 RESID 14 (D): H 7.967 7.967 8.026 -0.059 RESID 15 (F): N 119.747 119.747 120.448 -0.701 RESID 15 (F): C 177.876 177.876 177.445 0.431 RESID 15 (F): CA 62.475 62.475 61.479 0.996 RESID 15 (F): CB 38.582 38.582 39.428 -0.846 RESID 15 (F): H 8.308 8.308 8.315 -0.007 RESID 16 (L): N 116.203 116.203 119.957 -3.754 RESID 16 (L): C 175.618 175.618 178.456 -2.838 RESID 16 (L): CA 57.578 57.578 58.329 -0.751 RESID 16 (L): CB 40.340 40.340 41.845 -1.505 RESID 16 (L): H 8.718 8.718 8.090 0.628 RESID 17 (S): N 113.607 113.607 115.311 -1.704 RESID 17 (S): C 176.980 176.980 176.449 0.531 RESID 17 (S): CA 62.150 62.150 62.343 -0.193 RESID 17 (S): CB 60.854 60.854 62.897 -2.043 RESID 17 (S): H 8.338 8.338 8.356 -0.018 RESID 18 (Y): N 124.591 124.591 122.072 2.519 RESID 18 (Y): C 177.996 177.996 176.584 1.412 RESID 18 (Y): CA 59.279 59.279 60.806 -1.527 RESID 18 (Y): CB 36.345 36.345 38.539 -2.195 RESID 18 (Y): H 8.228 8.228 8.306 -0.078 RESID 19 (K): N 119.761 119.761 118.420 1.341 RESID 19 (K): C 179.841 179.841 178.362 1.479 RESID 19 (K): CA 56.083 56.083 57.102 -1.019 RESID 19 (K): CB 28.650 28.650 32.570 -3.920 RESID 19 (K): H 8.230 8.230 7.327 0.903 RESID 20 (L): N 118.077 118.077 119.799 -1.722 RESID 20 (L): C 179.654 179.654 177.299 2.355 RESID 20 (L): CA 57.978 57.978 56.780 1.198 RESID 20 (L): CB 39.438 39.438 41.826 -2.388 RESID 20 (L): H 8.534 8.534 8.218 0.316 RESID 21 (S): N 117.073 117.073 111.764 5.309 RESID 21 (S): C 178.204 178.204 174.319 3.885 RESID 21 (S): CA 60.375 60.375 58.362 2.013 RESID 21 (S): CB 61.836 61.836 62.403 -0.567 RESID 21 (S): H 8.239 8.239 7.480 0.759 RESID 22 (Q): N 122.767 122.767 121.524 1.243 RESID 22 (Q): C 176.997 176.997 175.549 1.448 RESID 22 (Q): CA 57.578 57.578 57.385 0.193 RESID 22 (Q): CB 27.132 27.132 29.586 -2.454 RESID 22 (Q): H 7.632 7.632 7.475 0.157 RESID 23 (K): N 116.016 116.016 116.981 -0.965 RESID 23 (K): C 175.419 175.419 174.784 0.635 RESID 23 (K): CA 52.943 52.943 56.166 -3.223 RESID 23 (K): CB 31.048 31.048 34.127 -3.079 RESID 23 (K): H 7.167 7.167 8.260 -1.093 RESID 24 (G): N 105.329 105.329 109.721 -4.392 RESID 24 (G): C 173.680 173.680 172.418 1.262 RESID 24 (G): CA 44.313 44.313 44.965 -0.652 RESID 24 (G): H 7.504 7.504 8.009 -0.505 RESID 25 (Y): N 119.528 119.528 115.703 3.825 RESID 25 (Y): C 174.779 174.779 174.437 0.342 RESID 25 (Y): CA 57.761 57.761 55.744 2.017 RESID 25 (Y): CB 39.301 39.301 39.074 0.227 RESID 25 (Y): H 7.817 7.817 6.926 0.891 RESID 26 (S): N 115.815 115.815 120.536 -4.721 RESID 26 (S): C 173.860 173.860 175.926 -2.066 RESID 26 (S): CA 56.083 56.083 57.509 -1.426 RESID 26 (S): CB 63.275 63.275 63.711 -0.436 RESID 26 (S): H 8.475 8.475 8.009 0.466 RESID 27 (W): N 126.476 126.476 121.875 4.601 RESID 27 (W): C 174.141 174.141 176.972 -2.831 RESID 27 (W): CA 58.400 58.400 58.279 0.122 RESID 27 (W): CB 29.210 29.210 29.256 -0.046 RESID 27 (W): H 8.720 8.720 7.690 1.030 RESID 28 (S): N 114.011 114.011 114.226 -0.215 RESID 28 (S): C 172.859 172.859 175.532 -2.673 RESID 28 (S): CA 66.186 66.186 60.062 6.124 RESID 28 (S): CB 61.996 61.996 62.191 -0.195 RESID 28 (S): H 8.034 8.034 7.816 0.218 RESID 29 (Q): N 120.138 120.138 118.982 1.156 RESID 29 (Q): C 177.250 177.250 176.595 0.655 RESID 29 (Q): CA 55.170 55.170 57.803 -2.633 RESID 29 (Q): CB 28.339 28.339 29.054 -0.715 RESID 29 (Q): H 7.323 7.323 7.421 -0.098 RESID 30 (F): N 113.775 113.775 118.571 -4.796 RESID 30 (F): C 176.814 176.814 176.792 0.022 RESID 30 (F): CA 56.163 56.163 59.596 -3.433 RESID 30 (F): CB 37.840 37.840 39.732 -1.892 RESID 30 (F): H 6.778 6.778 7.281 -0.503 RESID 87 (A): N 124.732 124.732 125.593 -0.861 RESID 87 (A): C 175.941 175.941 177.092 -1.151 RESID 87 (A): CA 49.850 49.850 52.499 -2.649 RESID 87 (A): CB 17.566 17.566 19.339 -1.773 RESID 87 (A): H 8.079 8.079 8.923 -0.844 RESID 88 (A): N 121.664 121.664 119.569 2.095 RESID 88 (A): C 177.523 177.523 177.786 -0.263 RESID 88 (A): CA 56.151 56.151 52.372 3.779 RESID 88 (A): CB 17.463 17.463 17.074 0.389 RESID 88 (A): H 7.951 7.951 7.677 0.274 RESID 89 (V): N 119.415 119.415 118.927 0.488 RESID 89 (V): C 176.857 176.857 176.638 0.219 RESID 89 (V): CA 61.836 61.836 66.182 -4.346 RESID 89 (V): CB 31.071 31.071 31.487 -0.416 RESID 89 (V): H 8.161 8.161 8.469 -0.308 RESID 90 (K): N 121.221 121.221 118.364 2.857 RESID 90 (K): C 175.559 175.559 178.500 -2.941 RESID 90 (K): CA 56.083 56.083 59.523 -3.440 RESID 90 (K): CB 28.913 28.913 31.990 -3.077 RESID 90 (K): H 8.529 8.529 8.283 0.246 RESID 91 (Q): N 115.879 115.879 118.896 -3.017 RESID 91 (Q): C 176.950 176.950 177.963 -1.013 RESID 91 (Q): CA 57.921 57.921 58.038 -0.117 RESID 91 (Q): CB 27.235 27.235 28.291 -1.056 RESID 91 (Q): H 7.973 7.973 7.362 0.611 RESID 92 (A): N 119.538 119.538 123.793 -4.255 RESID 92 (A): C 179.537 179.537 179.729 -0.192 RESID 92 (A): CA 54.245 54.245 55.407 -1.162 RESID 92 (A): CB 16.767 16.767 18.300 -1.533 RESID 92 (A): H 7.661 7.661 8.529 -0.868 RESID 93 (L): N 120.236 120.236 118.491 1.745 RESID 93 (L): C 179.075 179.075 179.102 -0.027 RESID 93 (L): CA 57.787 57.787 57.407 0.380 RESID 93 (L): CB 40.557 40.557 40.557 0.000 RESID 93 (L): H 8.544 8.544 8.308 0.236 RESID 94 (R): N 118.361 118.361 120.204 -1.843 RESID 94 (R): C 178.396 178.396 178.538 -0.142 RESID 94 (R): CA 59.736 59.736 59.613 0.123 RESID 94 (R): CB 28.091 28.091 29.600 -1.509 RESID 94 (R): H 8.057 8.057 7.495 0.562 RESID 95 (E): N 115.851 115.851 119.437 -3.586 RESID 95 (E): C 179.794 179.794 179.089 0.705 RESID 95 (E): CA 58.217 58.217 59.745 -1.528 RESID 95 (E): CB 28.091 28.091 29.343 -1.252 RESID 95 (E): H 7.737 7.737 8.088 -0.351 RESID 96 (A): N 122.958 122.958 121.336 1.622 RESID 96 (A): C 181.313 181.313 180.167 1.146 RESID 96 (A): CA 54.302 54.302 55.186 -0.884 RESID 96 (A): CB 17.703 17.703 18.378 -0.675 RESID 96 (A): H 8.824 8.824 7.985 0.839 RESID 97 (G): N 108.363 108.363 106.961 1.402 RESID 97 (G): C 178.177 178.177 176.339 1.838 RESID 97 (G): CA 45.991 45.991 47.422 -1.431 RESID 97 (G): H 9.088 9.088 8.435 0.653 RESID 98 (D): N 122.197 122.197 122.503 -0.306 RESID 98 (D): C 178.715 178.715 178.937 -0.222 RESID 98 (D): CA 57.019 57.019 57.616 -0.597 RESID 98 (D): CB 38.479 38.479 40.856 -2.377 RESID 98 (D): H 8.102 8.102 8.431 -0.329 RESID 99 (E): N 120.103 120.103 118.954 1.149 RESID 99 (E): C 179.513 179.513 178.708 0.805 RESID 99 (E): CA 53.752 53.752 59.123 -5.370 RESID 99 (E): CB 28.491 28.491 29.653 -1.162 RESID 99 (E): H 8.115 8.115 8.193 -0.078 RESID 100 (F): N 120.218 120.218 117.664 2.554 RESID 100 (F): C 178.618 178.618 177.497 1.121 RESID 100 (F): CA 57.460 57.460 60.650 -3.190 RESID 100 (F): CB 40.336 40.336 40.276 0.060 RESID 100 (F): H 8.535 8.535 7.807 0.728 RESID 101 (E): N 117.531 117.531 121.635 -4.104 RESID 101 (E): C 177.339 177.339 179.104 -1.765 RESID 101 (E): CA 57.601 57.601 60.304 -2.703 RESID 101 (E): CB 28.593 28.593 29.920 -1.327 RESID 101 (E): H 8.032 8.032 8.650 -0.618 RESID 102 (L): N 116.641 116.641 115.747 0.894 RESID 102 (L): CA 56.588 56.588 57.818 -1.230 RESID 102 (L): CB 40.773 40.773 41.549 -0.776 RESID 102 (L): H 7.369 7.369 7.796 -0.427 RESID 103 (R): N 115.854 115.854 118.196 -2.342 RESID 103 (R): C 177.605 177.605 177.642 -0.037 RESID 103 (R): CA 58.987 58.987 58.101 0.886 RESID 103 (R): CB 31.150 31.150 31.218 -0.068 RESID 103 (R): H 7.472 7.472 7.848 -0.376 RESID 104 (Y): N 119.078 119.078 119.252 -0.174 RESID 104 (Y): C 174.962 174.962 177.094 -2.132 RESID 104 (Y): CA 60.841 60.841 60.971 -0.130 RESID 104 (Y): CB 36.628 36.628 39.001 -2.373 RESID 104 (Y): H 7.904 7.904 7.886 0.018 RESID 105 (R): N 119.378 119.378 118.187 1.191 RESID 105 (R): C 178.395 178.395 176.873 1.522 RESID 105 (R): CA 57.921 57.921 56.536 1.385 RESID 105 (R): CB 27.794 27.794 28.877 -1.083 RESID 105 (R): H 7.195 7.195 8.366 -1.171 RESID 106 (R): N 118.875 118.875 118.962 -0.087 RESID 106 (R): C 177.257 177.257 176.238 1.019 RESID 106 (R): CA 56.915 56.915 55.635 1.280 RESID 106 (R): CB 27.554 27.554 30.003 -2.450 RESID 106 (R): H 8.452 8.452 7.868 0.584 RESID 107 (A): N 121.864 121.864 122.539 -0.675 RESID 107 (A): C 175.701 175.701 176.604 -0.903 RESID 107 (A): CA 54.644 54.644 54.149 0.495 RESID 107 (A): CB 17.063 17.063 17.420 -0.357 RESID 107 (A): H 7.839 7.839 8.114 -0.275 RESID 108 (F): N 121.984 121.984 120.134 1.850 RESID 108 (F): C 174.982 174.982 175.411 -0.429 RESID 108 (F): CA 57.042 57.042 57.144 -0.102 RESID 108 (F): CB 39.838 39.838 38.759 1.079 RESID 108 (F): H 8.392 8.392 8.064 0.328 RESID 109 (S): N 114.585 114.585 118.234 -3.649 RESID 109 (S): C 175.421 175.421 174.505 0.916 RESID 109 (S): CA 55.044 55.044 56.915 -1.871 RESID 109 (S): CB 63.241 63.241 65.920 -2.679 RESID 109 (S): H 7.810 7.810 8.677 -0.867 RESID 110 (D): N 119.725 119.725 122.369 -2.644 RESID 110 (D): C 178.196 178.196 178.820 -0.624 RESID 110 (D): CA 55.980 55.980 57.311 -1.331 RESID 110 (D): CB 37.840 37.840 41.068 -3.228 RESID 110 (D): H 8.380 8.380 8.723 -0.343 RESID 111 (L): N 120.827 120.827 120.176 0.651 RESID 111 (L): C 178.804 178.804 178.667 0.137 RESID 111 (L): CA 57.099 57.099 58.354 -1.255 RESID 111 (L): CB 40.797 40.797 41.576 -0.779 RESID 111 (L): H 7.783 7.783 8.844 -1.061 RESID 112 (T): N 109.101 109.101 114.902 -5.801 RESID 112 (T): C 177.157 177.157 177.080 0.077 RESID 112 (T): CA 64.690 64.690 66.867 -2.177 RESID 112 (T): CB 67.407 67.407 68.443 -1.036 RESID 112 (T): H 8.331 8.331 7.942 0.389 RESID 113 (S): N 115.811 115.811 117.585 -1.774 RESID 113 (S): C 175.319 175.319 176.198 -0.879 RESID 113 (S): CA 59.736 59.736 61.212 -1.476 RESID 113 (S): CB 62.213 62.213 63.010 -0.797 RESID 113 (S): H 7.645 7.645 7.808 -0.163 RESID 114 (Q): N 118.421 118.421 121.951 -3.530 RESID 114 (Q): C 175.978 175.978 177.593 -1.615 RESID 114 (Q): CA 56.459 56.459 58.273 -1.814 RESID 114 (Q): CB 28.011 28.011 28.650 -0.639 RESID 114 (Q): H 7.614 7.614 8.107 -0.493 RESID 115 (L): N 118.236 118.236 117.996 0.240 RESID 115 (L): C 176.198 176.198 177.289 -1.091 RESID 115 (L): CA 54.804 54.804 55.707 -0.903 RESID 115 (L): CB 42.555 42.555 42.879 -0.324 RESID 115 (L): H 7.383 7.383 8.103 -0.720 RESID 116 (H): N 119.694 119.694 117.915 1.779 RESID 116 (H): C 174.122 174.122 174.315 -0.193 RESID 116 (H): CA 56.379 56.379 57.120 -0.741 RESID 116 (H): CB 28.251 28.251 29.092 -0.841 RESID 116 (H): H 8.158 8.158 8.047 0.111 RESID 117 (I): N 122.347 122.347 114.257 8.090 RESID 117 (I): C 176.377 176.377 175.350 1.027 RESID 117 (I): CA 60.717 60.717 61.946 -1.229 RESID 117 (I): CB 37.224 37.224 35.556 1.667 RESID 117 (I): H 8.658 8.658 8.149 0.509 RESID 118 (T): N 115.798 115.798 118.494 -2.696 RESID 118 (T): CA 57.921 57.921 59.946 -2.025 RESID 118 (T): CB 63.434 63.434 68.653 -5.219 RESID 118 (T): H 8.227 8.227 8.078 0.149 RESID 120 (G): N 109.574 109.574 107.759 1.815 RESID 120 (G): C 180.495 180.495 173.444 7.051 RESID 120 (G): CA 44.393 44.393 45.588 -1.195 RESID 120 (G): H 8.429 8.429 8.021 0.408 RESID 121 (T): N 113.419 113.419 116.118 -2.699 RESID 121 (T): C 178.096 178.096 173.714 4.382 RESID 121 (T): CA 62.041 62.041 62.169 -0.128 RESID 121 (T): CB 63.994 63.994 66.696 -2.702 RESID 121 (T): H 7.774 7.774 7.979 -0.205 RESID 122 (A): N 121.876 121.876 125.961 -4.085 RESID 122 (A): C 177.397 177.397 176.955 0.442 RESID 122 (A): CA 52.624 52.624 53.713 -1.089 RESID 122 (A): CB 18.525 18.525 20.774 -2.249 RESID 122 (A): H 7.944 7.944 8.363 -0.419 RESID 123 (Y): N 120.931 120.931 115.968 4.963 RESID 123 (Y): C 176.060 176.060 177.328 -1.268 RESID 123 (Y): CA 60.055 60.055 58.711 1.344 RESID 123 (Y): CB 36.482 36.482 38.699 -2.217 RESID 123 (Y): H 8.748 8.748 7.561 1.187 RESID 124 (Q): N 115.002 115.002 121.287 -6.285 RESID 124 (Q): C 178.098 178.098 178.292 -0.194 RESID 124 (Q): CA 58.640 58.640 59.047 -0.407 RESID 124 (Q): CB 26.516 26.516 28.644 -2.128 RESID 124 (Q): H 8.454 8.454 7.521 0.933 RESID 125 (S): N 114.135 114.135 115.607 -1.472 RESID 125 (S): C 179.557 179.557 176.221 3.336 RESID 125 (S): CA 61.357 61.357 61.446 -0.089 RESID 125 (S): CB 61.357 61.357 62.700 -1.343 RESID 125 (S): H 7.283 7.283 7.617 -0.334 RESID 126 (F): N 113.327 113.327 123.493 -10.166 RESID 126 (F): C 174.879 174.879 176.855 -1.976 RESID 126 (F): CA 61.117 61.117 60.940 0.177 RESID 126 (F): CB 37.703 37.703 39.075 -1.372 RESID 126 (F): H 6.606 6.606 8.093 -1.487 RESID 127 (E): N 119.398 119.398 119.105 0.293 RESID 127 (E): C 176.857 176.857 178.865 -2.008 RESID 127 (E): CA 58.058 58.058 59.739 -1.681 RESID 127 (E): CB 28.890 28.890 29.194 -0.304 RESID 127 (E): H 8.546 8.546 7.795 0.751 RESID 128 (Q): N 114.754 114.754 119.345 -4.591 RESID 128 (Q): C 178.356 178.356 178.764 -0.408 RESID 128 (Q): CA 58.080 58.080 58.561 -0.481 RESID 128 (Q): CB 26.995 26.995 28.508 -1.513 RESID 128 (Q): H 7.525 7.525 8.119 -0.594 RESID 129 (V): N 118.194 118.194 119.511 -1.317 RESID 129 (V): C 177.756 177.756 178.863 -1.107 RESID 129 (V): CA 65.090 65.090 66.308 -1.218 RESID 129 (V): CB 30.249 30.249 31.467 -1.218 RESID 129 (V): H 7.036 7.036 7.928 -0.892 RESID 130 (V): N 119.459 119.459 120.163 -0.704 RESID 130 (V): C 177.714 177.714 178.262 -0.548 RESID 130 (V): CA 65.409 65.409 66.397 -0.988 RESID 130 (V): CB 29.472 29.472 30.566 -1.094 RESID 130 (V): H 7.831 7.831 8.455 -0.624 RESID 131 (N): N 117.212 117.212 117.444 -0.232 RESID 131 (N): C 178.775 178.775 177.244 1.531 RESID 131 (N): CA 54.644 54.644 56.496 -1.852 RESID 131 (N): CB 36.265 36.265 38.456 -2.191 RESID 131 (N): H 8.374 8.374 8.505 -0.131 RESID 132 (E): N 118.393 118.393 119.934 -1.541 RESID 132 (E): C 179.097 179.097 178.152 0.945 RESID 132 (E): CA 57.978 57.978 58.841 -0.863 RESID 132 (E): CB 27.372 27.372 29.475 -2.103 RESID 132 (E): H 7.226 7.226 7.664 -0.438 RESID 133 (L): N 120.835 120.835 118.722 2.113 RESID 133 (L): C 178.016 178.016 177.763 0.253 RESID 133 (L): CA 56.802 56.802 57.259 -0.457 RESID 133 (L): CB 39.781 39.781 42.065 -2.284 RESID 133 (L): H 7.467 7.467 7.626 -0.159 RESID 134 (F): N 112.847 112.847 118.119 -5.272 RESID 134 (F): C 176.258 176.258 177.304 -1.046 RESID 134 (F): CA 56.539 56.539 60.748 -4.208 RESID 134 (F): CB 37.863 37.863 38.685 -0.822 RESID 134 (F): H 6.926 6.926 7.509 -0.583 RESID 135 (R): N 123.664 123.664 117.290 6.374 RESID 135 (R): C 176.957 176.957 176.266 0.691 RESID 135 (R): CA 58.937 58.937 57.866 1.071 RESID 135 (R): CB 28.011 28.011 30.137 -2.127 RESID 135 (R): H 7.144 7.144 7.896 -0.752 RESID 136 (D): N 116.448 116.448 116.356 0.092 RESID 136 (D): C 175.339 175.339 176.937 -1.598 RESID 136 (D): CA 53.343 53.343 54.398 -1.055 RESID 136 (D): CB 39.598 39.598 44.464 -4.866 RESID 136 (D): H 8.607 8.607 7.528 1.079 RESID 137 (G): N 108.506 108.506 109.714 -1.208 RESID 137 (G): C 172.324 172.324 173.703 -1.379 RESID 137 (G): CA 42.795 42.795 44.976 -2.181 RESID 137 (G): H 7.468 7.468 8.413 -0.945 RESID 138 (V): N 120.519 120.519 125.101 -4.582 RESID 138 (V): C 174.160 174.160 174.689 -0.529 RESID 138 (V): CA 61.893 61.893 61.852 0.041 RESID 138 (V): CB 30.808 30.808 30.115 0.693 RESID 138 (V): H 8.181 8.181 8.331 -0.150 RESID 139 (N): N 115.573 115.573 124.281 -8.708 RESID 139 (N): C 174.959 174.959 175.444 -0.485 RESID 139 (N): CA 51.025 51.025 52.403 -1.378 RESID 139 (N): CB 38.639 38.639 40.448 -1.809 RESID 139 (N): H 6.261 6.261 7.782 -1.521 RESID 140 (W): N 118.231 118.231 126.387 -8.156 RESID 140 (W): C 177.976 177.976 177.596 0.380 RESID 140 (W): CA 60.135 60.135 59.347 0.788 RESID 140 (W): CB 29.609 29.609 30.280 -0.671 RESID 140 (W): H 8.413 8.413 8.956 -0.543 RESID 141 (G): N 106.238 106.238 105.897 0.341 RESID 141 (G): C 177.297 177.297 175.649 1.648 RESID 141 (G): CA 46.471 46.471 46.246 0.225 RESID 141 (G): H 8.494 8.494 9.027 -0.533 RESID 142 (R): N 121.156 121.156 122.170 -1.014 RESID 142 (R): C 177.457 177.457 177.998 -0.541 RESID 142 (R): CA 57.498 57.498 57.542 -0.044 RESID 142 (R): CB 29.609 29.609 30.130 -0.521 RESID 142 (R): H 8.104 8.104 7.483 0.621 RESID 143 (I): N 120.888 120.888 120.291 0.597 RESID 143 (I): C 177.756 177.756 177.261 0.495 RESID 143 (I): CA 65.889 65.889 64.318 1.571 RESID 143 (I): CB 35.603 35.603 37.894 -2.291 RESID 143 (I): H 7.696 7.696 7.916 -0.220 RESID 144 (V): N 120.958 120.958 119.053 1.905 RESID 144 (V): C 177.557 177.557 177.626 -0.069 RESID 144 (V): CA 67.088 67.088 66.607 0.481 RESID 144 (V): CB 30.089 30.089 30.025 0.064 RESID 144 (V): H 8.229 8.229 7.435 0.794 RESID 145 (A): N 121.229 121.229 122.825 -1.596 RESID 145 (A): C 177.999 177.999 178.822 -0.823 RESID 145 (A): CA 54.062 54.062 54.887 -0.825 RESID 145 (A): CB 16.983 16.983 18.053 -1.070 RESID 145 (A): H 7.579 7.579 7.444 0.135 RESID 146 (F): N 119.338 119.338 119.874 -0.536 RESID 146 (F): C 179.432 179.432 177.114 2.318 RESID 146 (F): CA 61.169 61.169 61.688 -0.520 RESID 146 (F): CB 37.863 37.863 39.117 -1.254 RESID 146 (F): H 7.985 7.985 8.182 -0.197 RESID 147 (F): N 119.900 119.900 117.790 2.110 RESID 147 (F): C 177.399 177.399 177.585 -0.186 RESID 147 (F): CA 59.119 59.119 62.335 -3.216 RESID 147 (F): CB 39.438 39.438 38.382 1.056 RESID 147 (F): H 7.824 7.824 8.560 -0.736 RESID 148 (S): N 114.725 114.725 116.308 -1.583 RESID 148 (S): C 177.357 177.357 176.288 1.069 RESID 148 (S): CA 63.115 63.115 62.216 0.899 RESID 148 (S): CB 61.893 61.893 62.386 -0.493 RESID 148 (S): H 8.423 8.423 8.046 0.377 RESID 149 (F): N 124.361 124.361 121.233 3.128 RESID 149 (F): C 176.338 176.338 178.093 -1.755 RESID 149 (F): CA 59.336 59.336 60.554 -1.218 RESID 149 (F): CB 37.281 37.281 38.134 -0.853 RESID 149 (F): H 9.097 9.097 8.053 1.044 RESID 150 (G): N 105.935 105.935 106.099 -0.164 RESID 150 (G): C 176.398 176.398 176.216 0.182 RESID 150 (G): CA 47.030 47.030 46.749 0.281 RESID 150 (G): H 7.937 7.937 7.909 0.028 RESID 151 (G): N 107.449 107.449 110.154 -2.705 RESID 151 (G): C 174.300 174.300 175.936 -1.636 RESID 151 (G): CA 46.950 46.950 46.834 0.116 RESID 151 (G): H 8.803 8.803 8.449 0.354 RESID 152 (A): N 124.384 124.384 124.995 -0.611 RESID 152 (A): C 177.636 177.636 179.306 -1.670 RESID 152 (A): CA 54.142 54.142 54.715 -0.573 RESID 152 (A): CB 17.063 17.063 18.417 -1.354 RESID 152 (A): H 8.232 8.232 8.031 0.201 RESID 153 (L): N 118.871 118.871 120.143 -1.272 RESID 153 (L): C 179.937 179.937 178.648 1.289 RESID 153 (L): CA 56.588 56.588 57.703 -1.115 RESID 153 (L): CB 40.660 40.660 41.674 -1.014 RESID 153 (L): H 8.159 8.159 7.975 0.184 RESID 154 (C): N 118.554 118.554 118.652 -0.098 RESID 154 (C): C 177.332 177.332 176.949 0.383 RESID 154 (C): CA 60.296 60.296 62.730 -2.434 RESID 154 (C): CB 25.237 25.237 26.071 -0.834 RESID 154 (C): H 8.049 8.049 8.488 -0.439 RESID 155 (V): N 118.474 118.474 122.129 -3.655 RESID 155 (V): C 175.723 175.723 178.460 -2.737 RESID 155 (V): CA 66.129 66.129 67.050 -0.921 RESID 155 (V): CB 30.728 30.728 30.846 -0.118 RESID 155 (V): H 8.016 8.016 7.478 0.538 RESID 156 (E): N 119.114 119.114 118.380 0.734 RESID 156 (E): C 178.036 178.036 179.068 -1.032 RESID 156 (E): CA 61.278 61.278 58.120 3.158 RESID 156 (E): CB 27.452 27.452 28.918 -1.466 RESID 156 (E): H 8.025 8.025 7.967 0.058 RESID 157 (S): N 113.391 113.391 116.401 -3.010 RESID 157 (S): C 175.299 175.299 176.103 -0.804 RESID 157 (S): CA 62.373 62.373 62.266 0.107 RESID 157 (S): CB 60.854 60.854 63.320 -2.466 RESID 157 (S): H 7.629 7.629 7.837 -0.208 RESID 158 (V): N 120.493 120.493 121.240 -0.747 RESID 158 (V): C 173.977 173.977 177.476 -3.499 RESID 158 (V): CA 65.729 65.729 64.391 1.338 RESID 158 (V): CB 29.609 29.609 31.034 -1.425 RESID 158 (V): H 7.374 7.374 7.530 -0.156 RESID 159 (D): N 123.215 123.215 121.892 1.323 RESID 159 (D): C 177.696 177.696 177.615 0.081 RESID 159 (D): CA 56.619 56.619 56.655 -0.036 RESID 159 (D): CB 39.918 39.918 40.992 -1.074 RESID 159 (D): H 8.309 8.309 8.341 -0.032 RESID 160 (K): N 115.648 115.648 118.114 -2.466 RESID 160 (K): C 174.839 174.839 175.526 -0.687 RESID 160 (K): CA 55.101 55.101 55.789 -0.688 RESID 160 (K): CB 30.488 30.488 32.964 -2.476 RESID 160 (K): H 7.541 7.541 7.472 0.069 RESID 161 (E): N 113.911 113.911 118.116 -4.205 RESID 161 (E): C 175.781 175.781 176.547 -0.766 RESID 161 (E): CA 56.779 56.779 58.183 -1.404 RESID 161 (E): CB 25.054 25.054 28.083 -3.029 RESID 161 (E): H 7.842 7.842 7.912 -0.070 RESID 162 (M): N 118.882 118.882 116.651 2.231 RESID 162 (M): C 176.597 176.597 177.325 -0.728 RESID 162 (M): CA 52.646 52.646 57.375 -4.729 RESID 162 (M): CB 30.488 30.488 33.951 -3.463 RESID 162 (M): H 8.420 8.420 8.587 -0.167 RESID 163 (Q): N 119.366 119.366 117.720 1.646 RESID 163 (Q): C 177.397 177.397 177.537 -0.140 RESID 163 (Q): CA 59.176 59.176 58.562 0.614 RESID 163 (Q): CB 26.093 26.093 27.156 -1.063 RESID 163 (Q): H 8.615 8.615 8.219 0.396 RESID 164 (V): N 116.957 116.957 121.037 -4.080 RESID 164 (V): C 175.459 175.459 177.226 -1.767 RESID 164 (V): CA 62.852 62.852 65.574 -2.722 RESID 164 (V): CB 30.089 30.089 31.375 -1.286 RESID 164 (V): H 7.938 7.938 8.137 -0.199 RESID 165 (L): N 117.124 117.124 119.956 -2.832 RESID 165 (L): C 177.714 177.714 178.425 -0.711 RESID 165 (L): CA 55.683 55.683 58.063 -2.380 RESID 165 (L): CB 39.678 39.678 41.774 -2.096 RESID 165 (L): H 7.741 7.741 7.719 0.022 RESID 166 (V): N 119.434 119.434 117.745 1.689 RESID 166 (V): C 176.817 176.817 178.033 -1.216 RESID 166 (V): CA 66.848 66.848 65.567 1.281 RESID 166 (V): CB 29.370 29.370 31.243 -1.873 RESID 166 (V): H 7.342 7.342 8.202 -0.860 RESID 167 (S): N 110.775 110.775 116.213 -5.438 RESID 167 (S): C 176.737 176.737 176.320 0.417 RESID 167 (S): CA 60.215 60.215 61.892 -1.677 RESID 167 (S): CB 61.654 61.654 62.732 -1.078 RESID 167 (S): H 8.099 8.099 8.526 -0.427 RESID 168 (R): N 122.916 122.916 120.027 2.889 RESID 168 (R): C 175.439 175.439 177.388 -1.949 RESID 168 (R): CA 60.615 60.615 56.794 3.821 RESID 168 (R): CB 28.011 28.011 30.159 -2.148 RESID 168 (R): H 6.596 6.596 7.588 -0.992 RESID 169 (I): N 118.335 118.335 121.026 -2.691 RESID 169 (I): C 177.779 177.779 177.596 0.183 RESID 169 (I): CA 64.131 64.131 65.636 -1.505 RESID 169 (I): CB 36.961 36.961 37.700 -0.739 RESID 169 (I): H 7.928 7.928 8.031 -0.103 RESID 170 (A): N 119.271 119.271 121.014 -1.743 RESID 170 (A): C 179.195 179.195 179.058 0.137 RESID 170 (A): CA 53.902 53.902 55.419 -1.517 RESID 170 (A): CB 16.824 16.824 17.811 -0.987 RESID 170 (A): H 7.672 7.672 8.114 -0.443 RESID 171 (A): N 120.393 120.393 121.889 -1.496 RESID 171 (A): C 180.833 180.833 179.627 1.206 RESID 171 (A): CA 54.142 54.142 54.497 -0.355 RESID 171 (A): CB 16.504 16.504 17.714 -1.210 RESID 171 (A): H 7.258 7.258 7.449 -0.191 RESID 172 (W): N 121.501 121.501 118.536 2.965 RESID 172 (W): C 179.350 179.350 178.453 0.897 RESID 172 (W): CA 57.019 57.019 58.906 -1.887 RESID 172 (W): CB 27.292 27.292 28.534 -1.242 RESID 172 (W): H 8.936 8.936 7.519 1.417 RESID 173 (M): N 117.211 117.211 119.716 -2.505 RESID 173 (M): C 176.158 176.158 178.279 -2.121 RESID 173 (M): CA 60.238 60.238 59.212 1.026 RESID 173 (M): CB 28.833 28.833 32.926 -4.093 RESID 173 (M): H 8.885 8.885 8.571 0.314 RESID 174 (A): N 120.901 120.901 120.539 0.362 RESID 174 (A): C 178.875 178.875 179.517 -0.642 RESID 174 (A): CA 54.861 54.861 55.461 -0.600 RESID 174 (A): CB 16.687 16.687 18.011 -1.323 RESID 174 (A): H 8.206 8.206 8.337 -0.131 RESID 175 (T): N 116.591 116.591 117.182 -0.591 RESID 175 (T): C 174.782 174.782 176.689 -1.907 RESID 175 (T): CA 66.209 66.209 66.893 -0.684 RESID 175 (T): CB 68.046 68.046 68.674 -0.628 RESID 175 (T): H 8.530 8.530 7.677 0.853 RESID 176 (Y): N 123.375 123.375 122.942 0.433 RESID 176 (Y): C 179.255 179.255 177.280 1.975 RESID 176 (Y): CA 62.373 62.373 60.891 1.482 RESID 176 (Y): CB 37.863 37.863 38.792 -0.929 RESID 176 (Y): H 8.822 8.822 8.175 0.647 RESID 177 (L): N 119.511 119.511 121.965 -2.454 RESID 177 (L): C 177.979 177.979 178.327 -0.348 RESID 177 (L): CA 58.457 58.457 58.543 -0.086 RESID 177 (L): CB 41.276 41.276 41.759 -0.483 RESID 177 (L): H 8.759 8.759 8.604 0.155 RESID 178 (N): N 117.233 117.233 116.339 0.894 RESID 178 (N): C 176.021 176.021 176.741 -0.720 RESID 178 (N): CA 55.843 55.843 55.964 -0.121 RESID 178 (N): CB 38.103 38.103 38.408 -0.305 RESID 178 (N): H 8.333 8.333 7.838 0.495 RESID 179 (D): N 115.264 115.264 118.653 -3.389 RESID 179 (D): C 177.557 177.557 176.700 0.857 RESID 179 (D): CA 55.900 55.900 56.279 -0.378 RESID 179 (D): CB 39.279 39.279 41.444 -2.165 RESID 179 (D): H 8.451 8.451 7.807 0.644 RESID 180 (H): N 111.728 111.728 115.621 -3.893 RESID 180 (H): C 175.479 175.479 176.451 -0.972 RESID 180 (H): CA 55.421 55.421 56.884 -1.463 RESID 180 (H): CB 29.609 29.609 31.715 -2.106 RESID 180 (H): H 8.073 8.073 7.837 0.236 RESID 181 (L): N 116.833 116.833 121.647 -4.814 RESID 181 (L): C 176.160 176.160 178.573 -2.413 RESID 181 (L): CA 55.021 55.021 58.953 -3.932 RESID 181 (L): CB 41.756 41.756 41.937 -0.181 RESID 181 (L): H 7.183 7.183 7.725 -0.542 RESID 182 (E): N 121.364 121.364 118.283 3.081 RESID 182 (E): CA 61.014 61.014 61.642 -0.628 RESID 182 (E): CB 25.956 25.956 27.628 -1.672 RESID 182 (E): H 8.596 8.596 8.778 -0.182 RESID 184 (W): N 117.804 117.804 119.395 -1.591 RESID 184 (W): C 179.217 179.217 177.580 1.637 RESID 184 (W): CA 65.672 65.672 59.003 6.669 RESID 184 (W): CB 29.073 29.073 30.371 -1.298 RESID 184 (W): H 7.070 7.070 7.762 -0.692 RESID 185 (I): N 121.825 121.825 119.609 2.216 RESID 185 (I): C 178.655 178.655 178.462 0.193 RESID 185 (I): CA 65.272 65.272 65.062 0.210 RESID 185 (I): CB 35.945 35.945 37.846 -1.901 RESID 185 (I): H 8.396 8.396 8.567 -0.171 RESID 186 (Q): N 116.489 116.489 116.157 0.332 RESID 186 (Q): C 179.035 179.035 176.348 2.687 RESID 186 (Q): CA 57.818 57.818 57.267 0.550 RESID 186 (Q): CB 26.813 26.813 27.807 -0.994 RESID 186 (Q): H 8.374 8.374 7.762 0.612 RESID 187 (E): N 118.764 118.764 119.109 -0.345 RESID 187 (E): C 176.458 176.458 177.271 -0.813 RESID 187 (E): CA 57.019 57.019 56.605 0.414 RESID 187 (E): CB 28.411 28.411 30.987 -2.576 RESID 187 (E): H 7.515 7.515 7.662 -0.147 RESID 188 (N): N 116.561 116.561 116.932 -0.371 RESID 188 (N): C 173.620 173.620 174.561 -0.941 RESID 188 (N): CA 52.863 52.863 53.197 -0.334 RESID 188 (N): CB 36.721 36.721 39.930 -3.209 RESID 188 (N): H 7.092 7.092 7.904 -0.812 RESID 189 (G): N 104.897 104.897 105.219 -0.322 RESID 189 (G): C 175.658 175.658 172.718 2.940 RESID 189 (G): CA 44.792 44.792 44.507 0.285 RESID 189 (G): H 7.339 7.339 7.239 0.100 RESID 190 (G): N 108.292 108.292 107.621 0.671 RESID 190 (G): C 173.021 173.021 174.780 -1.759 RESID 190 (G): CA 43.354 43.354 45.200 -1.846 RESID 190 (G): H 8.462 8.462 9.143 -0.681 RESID 191 (W): N 118.031 118.031 121.494 -3.463 RESID 191 (W): C 178.136 178.136 177.143 0.993 RESID 191 (W): CA 59.416 59.416 60.040 -0.624 RESID 191 (W): CB 28.650 28.650 29.042 -0.392 RESID 191 (W): H 8.673 8.673 8.293 0.380 RESID 192 (D): N 117.298 117.298 119.139 -1.841 RESID 192 (D): C 179.058 179.058 177.760 1.298 RESID 192 (D): CA 56.859 56.859 56.454 0.405 RESID 192 (D): CB 39.279 39.279 39.570 -0.291 RESID 192 (D): H 8.846 8.846 8.039 0.807 RESID 193 (T): N 116.061 116.061 114.097 1.964 RESID 193 (T): C 174.979 174.979 176.130 -1.151 RESID 193 (T): CA 65.649 65.649 64.464 1.185 RESID 193 (T): CB 67.327 67.327 68.378 -1.051 RESID 193 (T): H 7.431 7.431 7.348 0.083 RESID 194 (F): N 121.789 121.789 123.087 -1.298 RESID 194 (F): C 176.418 176.418 176.810 -0.392 RESID 194 (F): CA 61.014 61.014 61.030 -0.016 RESID 194 (F): CB 36.881 36.881 39.286 -2.405 RESID 194 (F): H 6.527 6.527 8.075 -1.548 RESID 195 (V): N 116.988 116.988 117.604 -0.616 RESID 195 (V): C 178.078 178.078 178.107 -0.029 RESID 195 (V): CA 65.752 65.752 66.396 -0.644 RESID 195 (V): CB 30.488 30.488 30.546 -0.058 RESID 195 (V): H 7.747 7.747 8.136 -0.389 RESID 196 (E): N 120.171 120.171 119.607 0.564 RESID 196 (E): C 177.976 177.976 178.526 -0.550 RESID 196 (E): CA 58.320 58.320 59.152 -0.832 RESID 196 (E): CB 28.673 28.673 29.096 -0.423 RESID 196 (E): H 7.497 7.497 7.747 -0.250 RESID 197 (L): N 117.210 117.210 113.914 3.296 RESID 197 (L): C 178.376 178.376 177.583 0.793 RESID 197 (L): CA 55.900 55.900 55.872 0.028 RESID 197 (L): CB 42.395 42.395 41.731 0.664 RESID 197 (L): H 7.626 7.626 7.400 0.226 RESID 198 (Y): N 115.681 115.681 120.761 -5.080 RESID 198 (Y): C 176.577 176.577 176.793 -0.216 RESID 198 (Y): CA 58.377 58.377 59.686 -1.309 RESID 198 (Y): CB 37.521 37.521 39.418 -1.897 RESID 198 (Y): H 8.081 8.081 7.512 0.569 RESID 199 (G): N 108.201 108.201 105.623 2.578 RESID 199 (G): C 173.640 173.640 175.260 -1.620 RESID 199 (G): CA 44.553 44.553 45.003 -0.450 RESID 199 (G): H 8.032 8.032 8.014 0.018 RESID 200 (N): N 118.385 118.385 119.887 -1.502 RESID 200 (N): C 175.081 175.081 173.804 1.277 RESID 200 (N): CA 52.784 52.784 52.771 0.013 RESID 200 (N): CB 37.441 37.441 38.243 -0.802 RESID 200 (N): H 8.300 8.300 8.190 0.110 N HA C CA CB H RESID 6 (Q): 2.089 ----- 0.016 -0.472 0.891 0.068 RESID 7 (S): 1.061 ----- -0.020 -5.174 -0.995 -0.486 RESID 8 (N): -1.691 ----- -0.152 -2.916 -1.551 0.398 RESID 9 (R): -2.211 ----- -1.509 -1.160 1.157 -0.938 RESID 10 (E): -3.108 ----- 0.211 -3.779 -0.057 -0.285 RESID 11 (L): -0.411 ----- -1.053 -0.828 -1.440 -0.077 RESID 12 (V): -2.012 ----- -2.128 -0.035 -0.163 -0.331 RESID 13 (V): 0.309 ----- 1.128 -0.049 -2.171 0.028 RESID 14 (D): -1.928 ----- -0.814 0.415 1.086 -0.059 RESID 15 (F): -0.701 ----- 0.431 0.996 -0.846 -0.007 RESID 16 (L): -3.754 ----- -2.838 -0.751 -1.505 0.628 RESID 17 (S): -1.704 ----- 0.531 -0.193 -2.043 -0.018 RESID 18 (Y): 2.519 ----- 1.412 -1.527 -2.195 -0.078 RESID 19 (K): 1.341 ----- 1.479 -1.019 -3.920 0.903 RESID 20 (L): -1.722 ----- 2.355 1.198 -2.388 0.316 RESID 21 (S): 5.309 ----- 3.885 2.013 -0.567 0.759 RESID 22 (Q): 1.243 ----- 1.448 0.193 -2.454 0.157 RESID 23 (K): -0.965 ----- 0.635 -3.223 -3.079 -1.093 RESID 24 (G): -4.392 ----- 1.262 -0.652 ----- -0.505 RESID 25 (Y): 3.825 ----- 0.342 2.017 0.227 0.891 RESID 26 (S): -4.721 ----- -2.066 -1.426 -0.436 0.466 RESID 27 (W): 4.601 ----- -2.831 0.122 -0.046 1.030 RESID 28 (S): -0.215 ----- -2.673 6.124 -0.195 0.218 RESID 29 (Q): 1.156 ----- 0.655 -2.633 -0.715 -0.098 RESID 30 (F): -4.796 ----- 0.022 -3.433 -1.892 -0.503 RESID 87 (A): -0.861 ----- -1.151 -2.649 -1.773 -0.844 RESID 88 (A): 2.095 ----- -0.263 3.779 0.389 0.274 RESID 89 (V): 0.488 ----- 0.219 -4.346 -0.416 -0.308 RESID 90 (K): 2.857 ----- -2.941 -3.440 -3.077 0.246 RESID 91 (Q): -3.017 ----- -1.013 -0.117 -1.056 0.611 RESID 92 (A): -4.255 ----- -0.192 -1.162 -1.533 -0.868 RESID 93 (L): 1.745 ----- -0.027 0.380 0.000 0.236 RESID 94 (R): -1.843 ----- -0.142 0.123 -1.509 0.562 RESID 95 (E): -3.586 ----- 0.705 -1.528 -1.252 -0.351 RESID 96 (A): 1.622 ----- 1.146 -0.884 -0.675 0.839 RESID 97 (G): 1.402 ----- 1.838 -1.431 ----- 0.653 RESID 98 (D): -0.306 ----- -0.222 -0.597 -2.377 -0.329 RESID 99 (E): 1.149 ----- 0.805 -5.370 -1.162 -0.078 RESID 100 (F): 2.554 ----- 1.121 -3.190 0.060 0.728 RESID 101 (E): -4.104 ----- -1.765 -2.703 -1.327 -0.618 RESID 102 (L): 0.894 ----- ----- -1.230 -0.776 -0.427 RESID 103 (R): -2.342 ----- -0.037 0.886 -0.068 -0.376 RESID 104 (Y): -0.174 ----- -2.132 -0.130 -2.373 0.018 RESID 105 (R): 1.191 ----- 1.522 1.385 -1.083 -1.171 RESID 106 (R): -0.087 ----- 1.019 1.280 -2.450 0.584 RESID 107 (A): -0.675 ----- -0.903 0.495 -0.357 -0.275 RESID 108 (F): 1.850 ----- -0.429 -0.102 1.079 0.328 RESID 109 (S): -3.649 ----- 0.916 -1.871 -2.679 -0.867 RESID 110 (D): -2.644 ----- -0.624 -1.331 -3.228 -0.343 RESID 111 (L): 0.651 ----- 0.137 -1.255 -0.779 -1.061 RESID 112 (T): -5.801 ----- 0.077 -2.177 -1.036 0.389 RESID 113 (S): -1.774 ----- -0.879 -1.476 -0.797 -0.163 RESID 114 (Q): -3.530 ----- -1.615 -1.814 -0.639 -0.493 RESID 115 (L): 0.240 ----- -1.091 -0.903 -0.324 -0.720 RESID 116 (H): 1.779 ----- -0.193 -0.741 -0.841 0.111 RESID 117 (I): 8.090 ----- 1.027 -1.229 1.667 0.509 RESID 118 (T): -2.696 ----- ----- -2.025 -5.219 0.149 RESID 120 (G): 1.815 ----- 7.051 -1.195 ----- 0.408 RESID 121 (T): -2.699 ----- 4.382 -0.128 -2.702 -0.205 RESID 122 (A): -4.085 ----- 0.442 -1.089 -2.249 -0.419 RESID 123 (Y): 4.963 ----- -1.268 1.344 -2.217 1.187 RESID 124 (Q): -6.285 ----- -0.194 -0.407 -2.128 0.933 RESID 125 (S): -1.472 ----- 3.336 -0.089 -1.343 -0.334 RESID 126 (F): -10.166 ----- -1.976 0.177 -1.372 -1.487 RESID 127 (E): 0.293 ----- -2.008 -1.681 -0.304 0.751 RESID 128 (Q): -4.591 ----- -0.408 -0.481 -1.513 -0.594 RESID 129 (V): -1.317 ----- -1.107 -1.218 -1.218 -0.892 RESID 130 (V): -0.704 ----- -0.548 -0.988 -1.094 -0.624 RESID 131 (N): -0.232 ----- 1.531 -1.852 -2.191 -0.131 RESID 132 (E): -1.541 ----- 0.945 -0.863 -2.103 -0.438 RESID 133 (L): 2.113 ----- 0.253 -0.457 -2.284 -0.159 RESID 134 (F): -5.272 ----- -1.046 -4.208 -0.822 -0.583 RESID 135 (R): 6.374 ----- 0.691 1.071 -2.127 -0.752 RESID 136 (D): 0.092 ----- -1.598 -1.055 -4.866 1.079 RESID 137 (G): -1.208 ----- -1.379 -2.181 ----- -0.945 RESID 138 (V): -4.582 ----- -0.529 0.041 0.693 -0.150 RESID 139 (N): -8.708 ----- -0.485 -1.378 -1.809 -1.521 RESID 140 (W): -8.156 ----- 0.380 0.788 -0.671 -0.543 RESID 141 (G): 0.341 ----- 1.648 0.225 ----- -0.533 RESID 142 (R): -1.014 ----- -0.541 -0.044 -0.521 0.621 RESID 143 (I): 0.597 ----- 0.495 1.571 -2.291 -0.220 RESID 144 (V): 1.905 ----- -0.069 0.481 0.064 0.794 RESID 145 (A): -1.596 ----- -0.823 -0.825 -1.070 0.135 RESID 146 (F): -0.536 ----- 2.318 -0.520 -1.254 -0.197 RESID 147 (F): 2.110 ----- -0.186 -3.216 1.056 -0.736 RESID 148 (S): -1.583 ----- 1.069 0.899 -0.493 0.377 RESID 149 (F): 3.128 ----- -1.755 -1.218 -0.853 1.044 RESID 150 (G): -0.164 ----- 0.182 0.281 ----- 0.028 RESID 151 (G): -2.705 ----- -1.636 0.116 ----- 0.354 RESID 152 (A): -0.611 ----- -1.670 -0.573 -1.354 0.201 RESID 153 (L): -1.272 ----- 1.289 -1.115 -1.014 0.184 RESID 154 (C): -0.098 ----- 0.383 -2.434 -0.834 -0.439 RESID 155 (V): -3.655 ----- -2.737 -0.921 -0.118 0.538 RESID 156 (E): 0.734 ----- -1.032 3.158 -1.466 0.058 RESID 157 (S): -3.010 ----- -0.804 0.107 -2.466 -0.208 RESID 158 (V): -0.747 ----- -3.499 1.338 -1.425 -0.156 RESID 159 (D): 1.323 ----- 0.081 -0.036 -1.074 -0.032 RESID 160 (K): -2.466 ----- -0.687 -0.688 -2.476 0.069 RESID 161 (E): -4.205 ----- -0.766 -1.404 -3.029 -0.070 RESID 162 (M): 2.231 ----- -0.728 -4.729 -3.463 -0.167 RESID 163 (Q): 1.646 ----- -0.140 0.614 -1.063 0.396 RESID 164 (V): -4.080 ----- -1.767 -2.722 -1.286 -0.199 RESID 165 (L): -2.832 ----- -0.711 -2.380 -2.096 0.022 RESID 166 (V): 1.689 ----- -1.216 1.281 -1.873 -0.860 RESID 167 (S): -5.438 ----- 0.417 -1.677 -1.078 -0.427 RESID 168 (R): 2.889 ----- -1.949 3.821 -2.148 -0.992 RESID 169 (I): -2.691 ----- 0.183 -1.505 -0.739 -0.103 RESID 170 (A): -1.743 ----- 0.137 -1.517 -0.987 -0.443 RESID 171 (A): -1.496 ----- 1.206 -0.355 -1.210 -0.191 RESID 172 (W): 2.965 ----- 0.897 -1.887 -1.242 1.417 RESID 173 (M): -2.505 ----- -2.121 1.026 -4.093 0.314 RESID 174 (A): 0.362 ----- -0.642 -0.600 -1.323 -0.131 RESID 175 (T): -0.591 ----- -1.907 -0.684 -0.628 0.853 RESID 176 (Y): 0.433 ----- 1.975 1.482 -0.929 0.647 RESID 177 (L): -2.454 ----- -0.348 -0.086 -0.483 0.155 RESID 178 (N): 0.894 ----- -0.720 -0.121 -0.305 0.495 RESID 179 (D): -3.389 ----- 0.857 -0.378 -2.165 0.644 RESID 180 (H): -3.893 ----- -0.972 -1.463 -2.106 0.236 RESID 181 (L): -4.814 ----- -2.413 -3.932 -0.181 -0.542 RESID 182 (E): 3.081 ----- ----- -0.628 -1.672 -0.182 RESID 184 (W): -1.591 ----- 1.637 6.669 -1.298 -0.692 RESID 185 (I): 2.216 ----- 0.193 0.210 -1.901 -0.171 RESID 186 (Q): 0.332 ----- 2.687 0.550 -0.994 0.612 RESID 187 (E): -0.345 ----- -0.813 0.414 -2.576 -0.147 RESID 188 (N): -0.371 ----- -0.941 -0.334 -3.209 -0.812 RESID 189 (G): -0.322 ----- 2.940 0.285 ----- 0.100 RESID 190 (G): 0.671 ----- -1.759 -1.846 ----- -0.681 RESID 191 (W): -3.463 ----- 0.993 -0.624 -0.392 0.380 RESID 192 (D): -1.841 ----- 1.298 0.405 -0.291 0.807 RESID 193 (T): 1.964 ----- -1.151 1.185 -1.051 0.083 RESID 194 (F): -1.298 ----- -0.392 -0.016 -2.405 -1.548 RESID 195 (V): -0.616 ----- -0.029 -0.644 -0.058 -0.389 RESID 196 (E): 0.564 ----- -0.550 -0.832 -0.423 -0.250 RESID 197 (L): 3.296 ----- 0.793 0.028 0.664 0.226 RESID 198 (Y): -5.080 ----- -0.216 -1.309 -1.897 0.569 RESID 199 (G): 2.578 ----- -1.620 -0.450 ----- 0.018 RESID 200 (N): -1.502 ----- 1.277 0.013 -0.802 0.110 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 138 Average Difference: 0.809 +/- 2.905 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: 1.528 ppm Count: 135 Average Difference: 0.104 +/- 1.530 ppm DATA CS_STAT_INFO CA RMS: 1.886 ppm Count: 138 Average Difference: 0.619 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 128 Average Difference: 1.270 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 138 Average Difference: 0.048 +/- 0.584 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.484 -4.313 RESID 5 (S): C 174.320 174.320 174.618 -0.298 RESID 5 (S): CA 57.898 57.898 58.331 -0.433 RESID 5 (S): CB 62.533 62.533 63.552 -1.019 RESID 5 (S): H 8.224 8.224 8.975 -0.751 RESID 6 (Q): N 122.369 122.369 118.790 3.579 RESID 6 (Q): C 176.418 176.418 176.095 0.323 RESID 6 (Q): CA 55.900 55.900 56.137 -0.237 RESID 6 (Q): CB 28.810 28.810 27.800 1.010 RESID 6 (Q): H 8.337 8.337 8.620 -0.283 RESID 7 (S): N 116.584 116.584 115.354 1.230 RESID 7 (S): C 175.859 175.859 176.001 -0.142 RESID 7 (S): CA 56.260 56.260 60.976 -4.716 RESID 7 (S): CB 61.916 61.916 62.833 -0.917 RESID 7 (S): H 8.221 8.221 9.012 -0.791 RESID 8 (N): N 119.373 119.373 120.602 -1.229 RESID 8 (N): C 177.259 177.259 177.204 0.055 RESID 8 (N): CA 53.207 53.207 55.948 -2.741 RESID 8 (N): CB 36.664 36.664 38.296 -1.632 RESID 8 (N): H 8.375 8.375 7.918 0.457 RESID 9 (R): N 119.039 119.039 121.311 -2.272 RESID 9 (R): C 176.977 176.977 178.545 -1.568 RESID 9 (R): CA 58.006 58.006 59.164 -1.158 RESID 9 (R): CB 31.310 31.310 30.193 1.117 RESID 9 (R): H 7.815 7.815 8.679 -0.864 RESID 10 (E): N 117.158 117.158 119.928 -2.770 RESID 10 (E): C 179.475 179.475 179.130 0.345 RESID 10 (E): CA 55.497 55.497 59.311 -3.814 RESID 10 (E): CB 28.993 28.993 29.155 -0.162 RESID 10 (E): H 7.949 7.949 8.321 -0.372 RESID 11 (L): N 119.880 119.880 120.406 -0.526 RESID 11 (L): C 178.096 178.096 178.917 -0.821 RESID 11 (L): CA 57.201 57.201 57.807 -0.606 RESID 11 (L): CB 39.918 39.918 41.344 -1.426 RESID 11 (L): H 7.807 7.807 7.587 0.220 RESID 12 (V): N 117.702 117.702 119.560 -1.858 RESID 12 (V): C 176.377 176.377 178.432 -2.055 RESID 12 (V): CA 67.088 67.088 67.049 0.039 RESID 12 (V): CB 30.968 30.968 31.151 -0.183 RESID 12 (V): H 7.690 7.690 8.032 -0.342 RESID 13 (V): N 116.258 116.258 115.605 0.653 RESID 13 (V): C 178.416 178.416 177.140 1.276 RESID 13 (V): CA 65.912 65.912 65.714 0.198 RESID 13 (V): CB 28.593 28.593 30.734 -2.141 RESID 13 (V): H 8.225 8.225 7.864 0.361 RESID 14 (D): N 120.362 120.362 122.257 -1.895 RESID 14 (D): C 177.040 177.040 177.737 -0.697 RESID 14 (D): CA 57.978 57.978 57.365 0.613 RESID 14 (D): CB 42.258 42.258 41.203 1.055 RESID 14 (D): H 7.967 7.967 7.878 0.089 RESID 15 (F): N 119.747 119.747 120.469 -0.722 RESID 15 (F): C 177.876 177.876 177.297 0.579 RESID 15 (F): CA 62.475 62.475 61.172 1.303 RESID 15 (F): CB 38.582 38.582 39.061 -0.479 RESID 15 (F): H 8.308 8.308 8.361 -0.053 RESID 16 (L): N 116.203 116.203 119.815 -3.612 RESID 16 (L): C 175.618 175.618 178.384 -2.766 RESID 16 (L): CA 57.578 57.578 58.249 -0.671 RESID 16 (L): CB 40.340 40.340 41.759 -1.419 RESID 16 (L): H 8.718 8.718 7.924 0.794 RESID 17 (S): N 113.607 113.607 115.144 -1.537 RESID 17 (S): C 176.980 176.980 176.403 0.577 RESID 17 (S): CA 62.150 62.150 62.241 -0.091 RESID 17 (S): CB 60.854 60.854 62.911 -2.058 RESID 17 (S): H 8.338 8.338 7.983 0.355 RESID 18 (Y): N 124.591 124.591 122.368 2.223 RESID 18 (Y): C 177.996 177.996 176.923 1.073 RESID 18 (Y): CA 59.279 59.279 60.848 -1.569 RESID 18 (Y): CB 36.345 36.345 38.368 -2.023 RESID 18 (Y): H 8.228 8.228 8.225 0.003 RESID 19 (K): N 119.761 119.761 118.194 1.567 RESID 19 (K): C 179.841 179.841 178.381 1.460 RESID 19 (K): CA 56.083 56.083 57.327 -1.244 RESID 19 (K): CB 28.650 28.650 32.399 -3.749 RESID 19 (K): H 8.230 8.230 7.282 0.948 RESID 20 (L): N 118.077 118.077 119.808 -1.731 RESID 20 (L): C 179.654 179.654 177.000 2.654 RESID 20 (L): CA 57.978 57.978 56.742 1.236 RESID 20 (L): CB 39.438 39.438 41.758 -2.320 RESID 20 (L): H 8.534 8.534 8.065 0.469 RESID 21 (S): N 117.073 117.073 110.963 6.110 RESID 21 (S): C 178.204 178.204 174.078 4.126 RESID 21 (S): CA 60.375 60.375 57.447 2.928 RESID 21 (S): CB 61.836 61.836 62.367 -0.531 RESID 21 (S): H 8.239 8.239 7.321 0.918 RESID 22 (Q): N 122.767 122.767 120.995 1.772 RESID 22 (Q): C 176.997 176.997 175.922 1.075 RESID 22 (Q): CA 57.578 57.578 57.828 -0.250 RESID 22 (Q): CB 27.132 27.132 29.584 -2.452 RESID 22 (Q): H 7.632 7.632 7.630 0.002 RESID 23 (K): N 116.016 116.016 118.759 -2.743 RESID 23 (K): C 175.419 175.419 175.112 0.307 RESID 23 (K): CA 52.943 52.943 56.252 -3.309 RESID 23 (K): CB 31.048 31.048 33.529 -2.481 RESID 23 (K): H 7.167 7.167 8.179 -1.012 RESID 24 (G): N 105.329 105.329 110.987 -5.658 RESID 24 (G): C 173.680 173.680 173.645 0.035 RESID 24 (G): CA 44.313 44.313 44.998 -0.685 RESID 24 (G): H 7.504 7.504 8.445 -0.941 RESID 25 (Y): N 119.528 119.528 117.050 2.478 RESID 25 (Y): C 174.779 174.779 174.479 0.300 RESID 25 (Y): CA 57.761 57.761 55.745 2.016 RESID 25 (Y): CB 39.301 39.301 38.121 1.180 RESID 25 (Y): H 7.817 7.817 7.825 -0.008 RESID 26 (S): N 115.815 115.815 122.488 -6.673 RESID 26 (S): C 173.860 173.860 176.027 -2.167 RESID 26 (S): CA 56.083 56.083 57.564 -1.481 RESID 26 (S): CB 63.275 63.275 63.621 -0.346 RESID 26 (S): H 8.475 8.475 8.189 0.286 RESID 27 (W): N 126.476 126.476 121.925 4.551 RESID 27 (W): C 174.141 174.141 177.577 -3.436 RESID 27 (W): CA 58.400 58.400 58.736 -0.336 RESID 27 (W): CB 29.210 29.210 29.018 0.192 RESID 27 (W): H 8.720 8.720 7.786 0.934 RESID 28 (S): N 114.011 114.011 114.715 -0.704 RESID 28 (S): C 172.859 172.859 175.520 -2.661 RESID 28 (S): CA 66.186 66.186 60.419 5.768 RESID 28 (S): CB 61.996 61.996 62.444 -0.449 RESID 28 (S): H 8.034 8.034 7.884 0.150 RESID 29 (Q): N 120.138 120.138 120.963 -0.825 RESID 29 (Q): C 177.250 177.250 176.738 0.512 RESID 29 (Q): CA 55.170 55.170 57.995 -2.825 RESID 29 (Q): CB 28.339 28.339 29.024 -0.685 RESID 29 (Q): H 7.323 7.323 7.741 -0.418 RESID 30 (F): N 113.775 113.775 118.036 -4.261 RESID 30 (F): C 176.814 176.814 176.016 0.798 RESID 30 (F): CA 56.163 56.163 58.638 -2.475 RESID 30 (F): CB 37.840 37.840 39.764 -1.924 RESID 30 (F): H 6.778 6.778 7.674 -0.896 RESID 87 (A): N 124.732 124.732 124.299 0.433 RESID 87 (A): C 175.941 175.941 176.912 -0.971 RESID 87 (A): CA 49.850 49.850 52.340 -2.490 RESID 87 (A): CB 17.566 17.566 19.371 -1.805 RESID 87 (A): H 8.079 8.079 8.898 -0.819 RESID 88 (A): N 121.664 121.664 120.034 1.630 RESID 88 (A): C 177.523 177.523 177.801 -0.278 RESID 88 (A): CA 56.151 56.151 52.335 3.816 RESID 88 (A): CB 17.463 17.463 17.088 0.375 RESID 88 (A): H 7.951 7.951 7.711 0.240 RESID 89 (V): N 119.415 119.415 119.166 0.249 RESID 89 (V): C 176.857 176.857 176.771 0.086 RESID 89 (V): CA 61.836 61.836 66.240 -4.404 RESID 89 (V): CB 31.071 31.071 31.386 -0.315 RESID 89 (V): H 8.161 8.161 8.317 -0.156 RESID 90 (K): N 121.221 121.221 119.171 2.050 RESID 90 (K): C 175.559 175.559 178.485 -2.926 RESID 90 (K): CA 56.083 56.083 59.346 -3.263 RESID 90 (K): CB 28.913 28.913 31.583 -2.670 RESID 90 (K): H 8.529 8.529 8.378 0.151 RESID 91 (Q): N 115.879 115.879 118.687 -2.808 RESID 91 (Q): C 176.950 176.950 178.024 -1.074 RESID 91 (Q): CA 57.921 57.921 58.630 -0.709 RESID 91 (Q): CB 27.235 27.235 27.996 -0.761 RESID 91 (Q): H 7.973 7.973 7.965 0.008 RESID 92 (A): N 119.538 119.538 123.729 -4.191 RESID 92 (A): C 179.537 179.537 179.845 -0.308 RESID 92 (A): CA 54.245 54.245 55.417 -1.172 RESID 92 (A): CB 16.767 16.767 18.298 -1.531 RESID 92 (A): H 7.661 7.661 8.503 -0.842 RESID 93 (L): N 120.236 120.236 118.558 1.678 RESID 93 (L): C 179.075 179.075 179.202 -0.127 RESID 93 (L): CA 57.787 57.787 57.241 0.546 RESID 93 (L): CB 40.557 40.557 40.423 0.134 RESID 93 (L): H 8.544 8.544 8.138 0.406 RESID 94 (R): N 118.361 118.361 120.644 -2.283 RESID 94 (R): C 178.396 178.396 178.553 -0.157 RESID 94 (R): CA 59.736 59.736 59.719 0.017 RESID 94 (R): CB 28.091 28.091 29.754 -1.663 RESID 94 (R): H 8.057 8.057 7.956 0.101 RESID 95 (E): N 115.851 115.851 118.978 -3.127 RESID 95 (E): C 179.794 179.794 179.153 0.641 RESID 95 (E): CA 58.217 58.217 59.689 -1.472 RESID 95 (E): CB 28.091 28.091 29.542 -1.451 RESID 95 (E): H 7.737 7.737 8.539 -0.802 RESID 96 (A): N 122.958 122.958 121.075 1.883 RESID 96 (A): C 181.313 181.313 179.894 1.419 RESID 96 (A): CA 54.302 54.302 54.773 -0.471 RESID 96 (A): CB 17.703 17.703 18.606 -0.903 RESID 96 (A): H 8.824 8.824 7.901 0.923 RESID 97 (G): N 108.363 108.363 107.649 0.714 RESID 97 (G): C 178.177 178.177 176.235 1.942 RESID 97 (G): CA 45.991 45.991 47.454 -1.463 RESID 97 (G): H 9.088 9.088 8.472 0.616 RESID 98 (D): N 122.197 122.197 121.689 0.508 RESID 98 (D): C 178.715 178.715 178.851 -0.136 RESID 98 (D): CA 57.019 57.019 57.654 -0.635 RESID 98 (D): CB 38.479 38.479 41.002 -2.523 RESID 98 (D): H 8.102 8.102 8.671 -0.569 RESID 99 (E): N 120.103 120.103 119.285 0.818 RESID 99 (E): C 179.513 179.513 178.984 0.529 RESID 99 (E): CA 53.752 53.752 58.765 -5.013 RESID 99 (E): CB 28.491 28.491 29.830 -1.339 RESID 99 (E): H 8.115 8.115 7.870 0.245 RESID 100 (F): N 120.218 120.218 120.096 0.122 RESID 100 (F): C 178.618 178.618 177.606 1.012 RESID 100 (F): CA 57.460 57.460 61.349 -3.889 RESID 100 (F): CB 40.336 40.336 39.924 0.412 RESID 100 (F): H 8.535 8.535 8.277 0.258 RESID 101 (E): N 117.531 117.531 120.740 -3.209 RESID 101 (E): C 177.339 177.339 179.006 -1.667 RESID 101 (E): CA 57.601 57.601 60.066 -2.465 RESID 101 (E): CB 28.593 28.593 29.781 -1.188 RESID 101 (E): H 8.032 8.032 8.602 -0.570 RESID 102 (L): N 116.641 116.641 116.086 0.555 RESID 102 (L): CA 56.588 56.588 57.881 -1.293 RESID 102 (L): CB 40.773 40.773 41.602 -0.829 RESID 102 (L): H 7.369 7.369 7.631 -0.262 RESID 103 (R): N 115.854 115.854 118.127 -2.273 RESID 103 (R): C 177.605 177.605 177.645 -0.040 RESID 103 (R): CA 58.987 58.987 58.209 0.778 RESID 103 (R): CB 31.150 31.150 30.990 0.160 RESID 103 (R): H 7.472 7.472 7.677 -0.205 RESID 104 (Y): N 119.078 119.078 119.365 -0.287 RESID 104 (Y): C 174.962 174.962 177.080 -2.118 RESID 104 (Y): CA 60.841 60.841 61.059 -0.218 RESID 104 (Y): CB 36.628 36.628 39.063 -2.435 RESID 104 (Y): H 7.904 7.904 7.895 0.009 RESID 105 (R): N 119.378 119.378 118.437 0.941 RESID 105 (R): C 178.395 178.395 176.990 1.405 RESID 105 (R): CA 57.921 57.921 56.687 1.234 RESID 105 (R): CB 27.794 27.794 29.081 -1.286 RESID 105 (R): H 7.195 7.195 8.376 -1.181 RESID 106 (R): N 118.875 118.875 119.601 -0.726 RESID 106 (R): C 177.257 177.257 176.386 0.871 RESID 106 (R): CA 56.915 56.915 55.575 1.340 RESID 106 (R): CB 27.554 27.554 30.415 -2.861 RESID 106 (R): H 8.452 8.452 7.717 0.735 RESID 107 (A): N 121.864 121.864 122.147 -0.283 RESID 107 (A): C 175.701 175.701 177.127 -1.426 RESID 107 (A): CA 54.644 54.644 54.123 0.521 RESID 107 (A): CB 17.063 17.063 17.047 0.017 RESID 107 (A): H 7.839 7.839 7.967 -0.128 RESID 108 (F): N 121.984 121.984 119.299 2.685 RESID 108 (F): C 174.982 174.982 174.988 -0.006 RESID 108 (F): CA 57.042 57.042 57.252 -0.210 RESID 108 (F): CB 39.838 39.838 39.762 0.076 RESID 108 (F): H 8.392 8.392 7.606 0.786 RESID 109 (S): N 114.585 114.585 116.157 -1.572 RESID 109 (S): C 175.421 175.421 175.408 0.013 RESID 109 (S): CA 55.044 55.044 57.206 -2.162 RESID 109 (S): CB 63.241 63.241 64.910 -1.669 RESID 109 (S): H 7.810 7.810 7.544 0.266 RESID 110 (D): N 119.725 119.725 122.300 -2.575 RESID 110 (D): C 178.196 178.196 178.475 -0.279 RESID 110 (D): CA 55.980 55.980 57.484 -1.504 RESID 110 (D): CB 37.840 37.840 40.395 -2.555 RESID 110 (D): H 8.380 8.380 8.630 -0.250 RESID 111 (L): N 120.827 120.827 120.090 0.737 RESID 111 (L): C 178.804 178.804 178.285 0.519 RESID 111 (L): CA 57.099 57.099 58.119 -1.020 RESID 111 (L): CB 40.797 40.797 41.925 -1.128 RESID 111 (L): H 7.783 7.783 8.180 -0.397 RESID 112 (T): N 109.101 109.101 113.517 -4.416 RESID 112 (T): C 177.157 177.157 177.082 0.075 RESID 112 (T): CA 64.690 64.690 66.206 -1.516 RESID 112 (T): CB 67.407 67.407 68.219 -0.812 RESID 112 (T): H 8.331 8.331 7.879 0.452 RESID 113 (S): N 115.811 115.811 118.126 -2.315 RESID 113 (S): C 175.319 175.319 176.448 -1.129 RESID 113 (S): CA 59.736 59.736 60.731 -0.995 RESID 113 (S): CB 62.213 62.213 62.897 -0.684 RESID 113 (S): H 7.645 7.645 7.626 0.019 RESID 114 (Q): N 118.421 118.421 122.523 -4.102 RESID 114 (Q): C 175.978 175.978 177.838 -1.860 RESID 114 (Q): CA 56.459 56.459 58.404 -1.945 RESID 114 (Q): CB 28.011 28.011 28.450 -0.438 RESID 114 (Q): H 7.614 7.614 8.030 -0.416 RESID 115 (L): N 118.236 118.236 117.843 0.393 RESID 115 (L): C 176.198 176.198 177.368 -1.170 RESID 115 (L): CA 54.804 54.804 55.995 -1.191 RESID 115 (L): CB 42.555 42.555 42.724 -0.169 RESID 115 (L): H 7.383 7.383 8.258 -0.875 RESID 116 (H): N 119.694 119.694 116.060 3.634 RESID 116 (H): C 174.122 174.122 174.271 -0.149 RESID 116 (H): CA 56.379 56.379 57.187 -0.808 RESID 116 (H): CB 28.251 28.251 28.998 -0.747 RESID 116 (H): H 8.158 8.158 7.883 0.275 RESID 117 (I): N 122.347 122.347 113.538 8.809 RESID 117 (I): C 176.377 176.377 175.372 1.005 RESID 117 (I): CA 60.717 60.717 61.999 -1.282 RESID 117 (I): CB 37.224 37.224 35.644 1.580 RESID 117 (I): H 8.658 8.658 8.090 0.568 RESID 118 (T): N 115.798 115.798 119.148 -3.350 RESID 118 (T): CA 57.921 57.921 59.813 -1.892 RESID 118 (T): CB 63.434 63.434 68.764 -5.330 RESID 118 (T): H 8.227 8.227 8.137 0.090 RESID 120 (G): N 109.574 109.574 107.897 1.677 RESID 120 (G): C 180.495 180.495 173.521 6.974 RESID 120 (G): CA 44.393 44.393 45.684 -1.291 RESID 120 (G): H 8.429 8.429 8.020 0.409 RESID 121 (T): N 113.419 113.419 116.104 -2.685 RESID 121 (T): C 178.096 178.096 173.721 4.375 RESID 121 (T): CA 62.041 62.041 62.192 -0.151 RESID 121 (T): CB 63.994 63.994 66.712 -2.717 RESID 121 (T): H 7.774 7.774 8.094 -0.320 RESID 122 (A): N 121.876 121.876 126.261 -4.385 RESID 122 (A): C 177.397 177.397 176.984 0.413 RESID 122 (A): CA 52.624 52.624 53.662 -1.038 RESID 122 (A): CB 18.525 18.525 20.646 -2.121 RESID 122 (A): H 7.944 7.944 8.378 -0.434 RESID 123 (Y): N 120.931 120.931 116.514 4.417 RESID 123 (Y): C 176.060 176.060 177.274 -1.214 RESID 123 (Y): CA 60.055 60.055 58.732 1.323 RESID 123 (Y): CB 36.482 36.482 38.532 -2.050 RESID 123 (Y): H 8.748 8.748 7.687 1.061 RESID 124 (Q): N 115.002 115.002 121.083 -6.081 RESID 124 (Q): C 178.098 178.098 178.419 -0.321 RESID 124 (Q): CA 58.640 58.640 59.056 -0.416 RESID 124 (Q): CB 26.516 26.516 28.393 -1.877 RESID 124 (Q): H 8.454 8.454 7.336 1.118 RESID 125 (S): N 114.135 114.135 115.392 -1.257 RESID 125 (S): C 179.557 179.557 176.144 3.413 RESID 125 (S): CA 61.357 61.357 61.499 -0.142 RESID 125 (S): CB 61.357 61.357 62.754 -1.397 RESID 125 (S): H 7.283 7.283 7.615 -0.332 RESID 126 (F): N 113.327 113.327 123.801 -10.474 RESID 126 (F): C 174.879 174.879 176.914 -2.035 RESID 126 (F): CA 61.117 61.117 60.946 0.171 RESID 126 (F): CB 37.703 37.703 39.068 -1.365 RESID 126 (F): H 6.606 6.606 7.974 -1.368 RESID 127 (E): N 119.398 119.398 118.952 0.446 RESID 127 (E): C 176.857 176.857 178.840 -1.983 RESID 127 (E): CA 58.058 58.058 59.829 -1.771 RESID 127 (E): CB 28.890 28.890 29.224 -0.334 RESID 127 (E): H 8.546 8.546 8.011 0.535 RESID 128 (Q): N 114.754 114.754 119.417 -4.663 RESID 128 (Q): C 178.356 178.356 178.430 -0.074 RESID 128 (Q): CA 58.080 58.080 58.687 -0.607 RESID 128 (Q): CB 26.995 26.995 28.426 -1.431 RESID 128 (Q): H 7.525 7.525 8.033 -0.508 RESID 129 (V): N 118.194 118.194 118.627 -0.433 RESID 129 (V): C 177.756 177.756 178.826 -1.070 RESID 129 (V): CA 65.090 65.090 66.305 -1.215 RESID 129 (V): CB 30.249 30.249 31.418 -1.169 RESID 129 (V): H 7.036 7.036 7.843 -0.807 RESID 130 (V): N 119.459 119.459 120.159 -0.700 RESID 130 (V): C 177.714 177.714 177.892 -0.178 RESID 130 (V): CA 65.409 65.409 66.036 -0.627 RESID 130 (V): CB 29.472 29.472 30.283 -0.811 RESID 130 (V): H 7.831 7.831 8.391 -0.560 RESID 131 (N): N 117.212 117.212 117.393 -0.181 RESID 131 (N): C 178.775 178.775 177.116 1.659 RESID 131 (N): CA 54.644 54.644 56.376 -1.732 RESID 131 (N): CB 36.265 36.265 38.480 -2.215 RESID 131 (N): H 8.374 8.374 8.566 -0.192 RESID 132 (E): N 118.393 118.393 119.567 -1.174 RESID 132 (E): C 179.097 179.097 179.006 0.091 RESID 132 (E): CA 57.978 57.978 58.767 -0.789 RESID 132 (E): CB 27.372 27.372 29.340 -1.968 RESID 132 (E): H 7.226 7.226 7.500 -0.274 RESID 133 (L): N 120.835 120.835 120.123 0.712 RESID 133 (L): C 178.016 178.016 177.669 0.347 RESID 133 (L): CA 56.802 56.802 57.383 -0.581 RESID 133 (L): CB 39.781 39.781 41.642 -1.861 RESID 133 (L): H 7.467 7.467 7.326 0.141 RESID 134 (F): N 112.847 112.847 117.011 -4.164 RESID 134 (F): C 176.258 176.258 176.902 -0.644 RESID 134 (F): CA 56.539 56.539 58.696 -2.157 RESID 134 (F): CB 37.863 37.863 37.940 -0.077 RESID 134 (F): H 6.926 6.926 7.239 -0.313 RESID 135 (R): N 123.664 123.664 117.867 5.797 RESID 135 (R): C 176.957 176.957 176.201 0.756 RESID 135 (R): CA 58.937 58.937 57.490 1.447 RESID 135 (R): CB 28.011 28.011 30.590 -2.579 RESID 135 (R): H 7.144 7.144 7.416 -0.272 RESID 136 (D): N 116.448 116.448 116.259 0.189 RESID 136 (D): C 175.339 175.339 176.794 -1.455 RESID 136 (D): CA 53.343 53.343 54.358 -1.015 RESID 136 (D): CB 39.598 39.598 44.623 -5.025 RESID 136 (D): H 8.607 8.607 7.556 1.051 RESID 137 (G): N 108.506 108.506 109.385 -0.879 RESID 137 (G): C 172.324 172.324 174.141 -1.817 RESID 137 (G): CA 42.795 42.795 44.926 -2.131 RESID 137 (G): H 7.468 7.468 8.365 -0.897 RESID 138 (V): N 120.519 120.519 124.339 -3.820 RESID 138 (V): C 174.160 174.160 174.927 -0.767 RESID 138 (V): CA 61.893 61.893 61.780 0.113 RESID 138 (V): CB 30.808 30.808 29.649 1.159 RESID 138 (V): H 8.181 8.181 8.432 -0.251 RESID 139 (N): N 115.573 115.573 123.041 -7.468 RESID 139 (N): C 174.959 174.959 175.582 -0.623 RESID 139 (N): CA 51.025 51.025 51.529 -0.503 RESID 139 (N): CB 38.639 38.639 40.326 -1.687 RESID 139 (N): H 6.261 6.261 7.660 -1.399 RESID 140 (W): N 118.231 118.231 126.824 -8.593 RESID 140 (W): C 177.976 177.976 177.671 0.305 RESID 140 (W): CA 60.135 60.135 59.108 1.028 RESID 140 (W): CB 29.609 29.609 29.890 -0.281 RESID 140 (W): H 8.413 8.413 8.681 -0.268 RESID 141 (G): N 106.238 106.238 106.063 0.175 RESID 141 (G): C 177.297 177.297 175.494 1.803 RESID 141 (G): CA 46.471 46.471 46.242 0.230 RESID 141 (G): H 8.494 8.494 9.035 -0.541 RESID 142 (R): N 121.156 121.156 122.335 -1.179 RESID 142 (R): C 177.457 177.457 178.082 -0.625 RESID 142 (R): CA 57.498 57.498 57.823 -0.325 RESID 142 (R): CB 29.609 29.609 30.056 -0.447 RESID 142 (R): H 8.104 8.104 7.517 0.587 RESID 143 (I): N 120.888 120.888 119.800 1.088 RESID 143 (I): C 177.756 177.756 177.062 0.694 RESID 143 (I): CA 65.889 65.889 64.074 1.815 RESID 143 (I): CB 35.603 35.603 37.819 -2.216 RESID 143 (I): H 7.696 7.696 7.852 -0.156 RESID 144 (V): N 120.958 120.958 119.422 1.536 RESID 144 (V): C 177.557 177.557 177.596 -0.039 RESID 144 (V): CA 67.088 67.088 66.616 0.472 RESID 144 (V): CB 30.089 30.089 30.041 0.048 RESID 144 (V): H 8.229 8.229 7.404 0.825 RESID 145 (A): N 121.229 121.229 122.715 -1.486 RESID 145 (A): C 177.999 177.999 178.982 -0.983 RESID 145 (A): CA 54.062 54.062 55.052 -0.990 RESID 145 (A): CB 16.983 16.983 18.227 -1.244 RESID 145 (A): H 7.579 7.579 7.460 0.119 RESID 146 (F): N 119.338 119.338 120.048 -0.710 RESID 146 (F): C 179.432 179.432 177.134 2.298 RESID 146 (F): CA 61.169 61.169 61.593 -0.424 RESID 146 (F): CB 37.863 37.863 38.931 -1.068 RESID 146 (F): H 7.985 7.985 8.165 -0.180 RESID 147 (F): N 119.900 119.900 117.505 2.395 RESID 147 (F): C 177.399 177.399 177.907 -0.508 RESID 147 (F): CA 59.119 59.119 61.252 -2.133 RESID 147 (F): CB 39.438 39.438 38.023 1.415 RESID 147 (F): H 7.824 7.824 8.350 -0.526 RESID 148 (S): N 114.725 114.725 116.546 -1.821 RESID 148 (S): C 177.357 177.357 176.177 1.180 RESID 148 (S): CA 63.115 63.115 62.130 0.985 RESID 148 (S): CB 61.893 61.893 62.384 -0.491 RESID 148 (S): H 8.423 8.423 7.905 0.518 RESID 149 (F): N 124.361 124.361 121.453 2.908 RESID 149 (F): C 176.338 176.338 178.034 -1.696 RESID 149 (F): CA 59.336 59.336 61.455 -2.119 RESID 149 (F): CB 37.281 37.281 38.450 -1.169 RESID 149 (F): H 9.097 9.097 8.267 0.830 RESID 150 (G): N 105.935 105.935 105.993 -0.058 RESID 150 (G): C 176.398 176.398 176.142 0.256 RESID 150 (G): CA 47.030 47.030 46.760 0.270 RESID 150 (G): H 7.937 7.937 8.037 -0.100 RESID 151 (G): N 107.449 107.449 110.077 -2.628 RESID 151 (G): C 174.300 174.300 175.878 -1.578 RESID 151 (G): CA 46.950 46.950 46.681 0.269 RESID 151 (G): H 8.803 8.803 8.313 0.490 RESID 152 (A): N 124.384 124.384 125.009 -0.625 RESID 152 (A): C 177.636 177.636 179.270 -1.634 RESID 152 (A): CA 54.142 54.142 54.702 -0.560 RESID 152 (A): CB 17.063 17.063 18.375 -1.312 RESID 152 (A): H 8.232 8.232 8.020 0.212 RESID 153 (L): N 118.871 118.871 120.037 -1.166 RESID 153 (L): C 179.937 179.937 178.644 1.293 RESID 153 (L): CA 56.588 56.588 57.646 -1.058 RESID 153 (L): CB 40.660 40.660 41.685 -1.026 RESID 153 (L): H 8.159 8.159 7.905 0.254 RESID 154 (C): N 118.554 118.554 118.708 -0.154 RESID 154 (C): C 177.332 177.332 176.908 0.424 RESID 154 (C): CA 60.296 60.296 62.717 -2.421 RESID 154 (C): CB 25.237 25.237 26.022 -0.785 RESID 154 (C): H 8.049 8.049 8.448 -0.399 RESID 155 (V): N 118.474 118.474 122.133 -3.659 RESID 155 (V): C 175.723 175.723 178.393 -2.670 RESID 155 (V): CA 66.129 66.129 67.037 -0.908 RESID 155 (V): CB 30.728 30.728 30.838 -0.110 RESID 155 (V): H 8.016 8.016 7.450 0.566 RESID 156 (E): N 119.114 119.114 117.740 1.374 RESID 156 (E): C 178.036 178.036 178.762 -0.726 RESID 156 (E): CA 61.278 61.278 58.170 3.108 RESID 156 (E): CB 27.452 27.452 28.975 -1.523 RESID 156 (E): H 8.025 8.025 7.941 0.084 RESID 157 (S): N 113.391 113.391 116.080 -2.689 RESID 157 (S): C 175.299 175.299 175.933 -0.634 RESID 157 (S): CA 62.373 62.373 62.058 0.315 RESID 157 (S): CB 60.854 60.854 63.281 -2.427 RESID 157 (S): H 7.629 7.629 7.386 0.243 RESID 158 (V): N 120.493 120.493 121.617 -1.124 RESID 158 (V): C 173.977 173.977 177.346 -3.369 RESID 158 (V): CA 65.729 65.729 64.565 1.164 RESID 158 (V): CB 29.609 29.609 31.017 -1.408 RESID 158 (V): H 7.374 7.374 7.540 -0.166 RESID 159 (D): N 123.215 123.215 121.609 1.606 RESID 159 (D): C 177.696 177.696 177.457 0.239 RESID 159 (D): CA 56.619 56.619 56.654 -0.035 RESID 159 (D): CB 39.918 39.918 40.961 -1.043 RESID 159 (D): H 8.309 8.309 8.312 -0.003 RESID 160 (K): N 115.648 115.648 118.243 -2.595 RESID 160 (K): C 174.839 174.839 175.490 -0.651 RESID 160 (K): CA 55.101 55.101 55.574 -0.472 RESID 160 (K): CB 30.488 30.488 32.869 -2.381 RESID 160 (K): H 7.541 7.541 7.460 0.081 RESID 161 (E): N 113.911 113.911 118.376 -4.465 RESID 161 (E): C 175.781 175.781 176.568 -0.787 RESID 161 (E): CA 56.779 56.779 58.244 -1.465 RESID 161 (E): CB 25.054 25.054 28.107 -3.053 RESID 161 (E): H 7.842 7.842 8.005 -0.163 RESID 162 (M): N 118.882 118.882 116.636 2.246 RESID 162 (M): C 176.597 176.597 177.368 -0.771 RESID 162 (M): CA 52.646 52.646 57.582 -4.936 RESID 162 (M): CB 30.488 30.488 33.874 -3.386 RESID 162 (M): H 8.420 8.420 8.666 -0.246 RESID 163 (Q): N 119.366 119.366 117.598 1.768 RESID 163 (Q): C 177.397 177.397 176.877 0.520 RESID 163 (Q): CA 59.176 59.176 58.512 0.664 RESID 163 (Q): CB 26.093 26.093 27.142 -1.049 RESID 163 (Q): H 8.615 8.615 8.114 0.501 RESID 164 (V): N 116.957 116.957 120.526 -3.569 RESID 164 (V): C 175.459 175.459 177.566 -2.107 RESID 164 (V): CA 62.852 62.852 65.817 -2.965 RESID 164 (V): CB 30.089 30.089 31.346 -1.257 RESID 164 (V): H 7.938 7.938 8.094 -0.156 RESID 165 (L): N 117.124 117.124 119.058 -1.934 RESID 165 (L): C 177.714 177.714 178.279 -0.565 RESID 165 (L): CA 55.683 55.683 58.051 -2.368 RESID 165 (L): CB 39.678 39.678 41.928 -2.250 RESID 165 (L): H 7.741 7.741 7.718 0.023 RESID 166 (V): N 119.434 119.434 118.436 0.998 RESID 166 (V): C 176.817 176.817 178.014 -1.197 RESID 166 (V): CA 66.848 66.848 65.535 1.313 RESID 166 (V): CB 29.370 29.370 31.107 -1.737 RESID 166 (V): H 7.342 7.342 7.856 -0.514 RESID 167 (S): N 110.775 110.775 115.764 -4.989 RESID 167 (S): C 176.737 176.737 176.567 0.170 RESID 167 (S): CA 60.215 60.215 61.881 -1.666 RESID 167 (S): CB 61.654 61.654 62.520 -0.866 RESID 167 (S): H 8.099 8.099 8.673 -0.574 RESID 168 (R): N 122.916 122.916 120.311 2.605 RESID 168 (R): C 175.439 175.439 177.615 -2.176 RESID 168 (R): CA 60.615 60.615 56.902 3.713 RESID 168 (R): CB 28.011 28.011 30.137 -2.126 RESID 168 (R): H 6.596 6.596 7.518 -0.922 RESID 169 (I): N 118.335 118.335 120.959 -2.624 RESID 169 (I): C 177.779 177.779 177.731 0.048 RESID 169 (I): CA 64.131 64.131 65.573 -1.442 RESID 169 (I): CB 36.961 36.961 37.701 -0.740 RESID 169 (I): H 7.928 7.928 7.792 0.136 RESID 170 (A): N 119.271 119.271 120.919 -1.648 RESID 170 (A): C 179.195 179.195 179.094 0.101 RESID 170 (A): CA 53.902 53.902 55.493 -1.591 RESID 170 (A): CB 16.824 16.824 17.804 -0.980 RESID 170 (A): H 7.672 7.672 8.207 -0.535 RESID 171 (A): N 120.393 120.393 121.890 -1.497 RESID 171 (A): C 180.833 180.833 179.597 1.236 RESID 171 (A): CA 54.142 54.142 54.595 -0.453 RESID 171 (A): CB 16.504 16.504 17.693 -1.189 RESID 171 (A): H 7.258 7.258 7.389 -0.131 RESID 172 (W): N 121.501 121.501 118.246 3.255 RESID 172 (W): C 179.350 179.350 178.559 0.791 RESID 172 (W): CA 57.019 57.019 58.735 -1.716 RESID 172 (W): CB 27.292 27.292 28.663 -1.371 RESID 172 (W): H 8.936 8.936 7.657 1.279 RESID 173 (M): N 117.211 117.211 119.917 -2.706 RESID 173 (M): C 176.158 176.158 178.278 -2.120 RESID 173 (M): CA 60.238 60.238 59.270 0.968 RESID 173 (M): CB 28.833 28.833 32.973 -4.140 RESID 173 (M): H 8.885 8.885 8.672 0.213 RESID 174 (A): N 120.901 120.901 120.537 0.364 RESID 174 (A): C 178.875 178.875 179.596 -0.721 RESID 174 (A): CA 54.861 54.861 55.406 -0.545 RESID 174 (A): CB 16.687 16.687 18.062 -1.375 RESID 174 (A): H 8.206 8.206 8.434 -0.228 RESID 175 (T): N 116.591 116.591 117.298 -0.707 RESID 175 (T): C 174.782 174.782 176.686 -1.904 RESID 175 (T): CA 66.209 66.209 66.902 -0.693 RESID 175 (T): CB 68.046 68.046 68.736 -0.690 RESID 175 (T): H 8.530 8.530 7.809 0.721 RESID 176 (Y): N 123.375 123.375 122.981 0.394 RESID 176 (Y): C 179.255 179.255 177.173 2.082 RESID 176 (Y): CA 62.373 62.373 60.789 1.584 RESID 176 (Y): CB 37.863 37.863 38.844 -0.981 RESID 176 (Y): H 8.822 8.822 8.217 0.605 RESID 177 (L): N 119.511 119.511 122.057 -2.546 RESID 177 (L): C 177.979 177.979 178.199 -0.220 RESID 177 (L): CA 58.457 58.457 58.595 -0.138 RESID 177 (L): CB 41.276 41.276 41.772 -0.496 RESID 177 (L): H 8.759 8.759 8.744 0.015 RESID 178 (N): N 117.233 117.233 116.069 1.164 RESID 178 (N): C 176.021 176.021 176.711 -0.690 RESID 178 (N): CA 55.843 55.843 55.907 -0.064 RESID 178 (N): CB 38.103 38.103 38.409 -0.306 RESID 178 (N): H 8.333 8.333 7.833 0.500 RESID 179 (D): N 115.264 115.264 118.894 -3.630 RESID 179 (D): C 177.557 177.557 176.874 0.683 RESID 179 (D): CA 55.900 55.900 56.472 -0.572 RESID 179 (D): CB 39.279 39.279 41.460 -2.181 RESID 179 (D): H 8.451 8.451 7.756 0.695 RESID 180 (H): N 111.728 111.728 115.507 -3.779 RESID 180 (H): C 175.479 175.479 176.681 -1.202 RESID 180 (H): CA 55.421 55.421 56.868 -1.447 RESID 180 (H): CB 29.609 29.609 32.166 -2.557 RESID 180 (H): H 8.073 8.073 7.872 0.201 RESID 181 (L): N 116.833 116.833 121.758 -4.925 RESID 181 (L): C 176.160 176.160 178.616 -2.456 RESID 181 (L): CA 55.021 55.021 58.926 -3.905 RESID 181 (L): CB 41.756 41.756 42.058 -0.302 RESID 181 (L): H 7.183 7.183 7.638 -0.455 RESID 182 (E): N 121.364 121.364 118.539 2.825 RESID 182 (E): CA 61.014 61.014 61.735 -0.721 RESID 182 (E): CB 25.956 25.956 27.635 -1.679 RESID 182 (E): H 8.596 8.596 8.878 -0.282 RESID 184 (W): N 117.804 117.804 119.670 -1.866 RESID 184 (W): C 179.217 179.217 177.599 1.618 RESID 184 (W): CA 65.672 65.672 59.393 6.279 RESID 184 (W): CB 29.073 29.073 30.138 -1.065 RESID 184 (W): H 7.070 7.070 7.682 -0.612 RESID 185 (I): N 121.825 121.825 119.011 2.814 RESID 185 (I): C 178.655 178.655 178.653 0.002 RESID 185 (I): CA 65.272 65.272 64.844 0.429 RESID 185 (I): CB 35.945 35.945 37.944 -1.999 RESID 185 (I): H 8.396 8.396 8.348 0.048 RESID 186 (Q): N 116.489 116.489 117.014 -0.525 RESID 186 (Q): C 179.035 179.035 176.052 2.983 RESID 186 (Q): CA 57.818 57.818 57.752 0.066 RESID 186 (Q): CB 26.813 26.813 28.084 -1.271 RESID 186 (Q): H 8.374 8.374 8.003 0.371 RESID 187 (E): N 118.764 118.764 118.969 -0.205 RESID 187 (E): C 176.458 176.458 177.265 -0.807 RESID 187 (E): CA 57.019 57.019 56.699 0.320 RESID 187 (E): CB 28.411 28.411 30.877 -2.466 RESID 187 (E): H 7.515 7.515 7.616 -0.101 RESID 188 (N): N 116.561 116.561 117.690 -1.129 RESID 188 (N): C 173.620 173.620 174.826 -1.206 RESID 188 (N): CA 52.863 52.863 53.272 -0.409 RESID 188 (N): CB 36.721 36.721 39.148 -2.427 RESID 188 (N): H 7.092 7.092 7.882 -0.790 RESID 189 (G): N 104.897 104.897 104.386 0.511 RESID 189 (G): C 175.658 175.658 173.037 2.621 RESID 189 (G): CA 44.792 44.792 44.325 0.467 RESID 189 (G): H 7.339 7.339 7.185 0.154 RESID 190 (G): N 108.292 108.292 108.206 0.086 RESID 190 (G): C 173.021 173.021 174.628 -1.607 RESID 190 (G): CA 43.354 43.354 45.970 -2.616 RESID 190 (G): H 8.462 8.462 9.252 -0.790 RESID 191 (W): N 118.031 118.031 121.693 -3.662 RESID 191 (W): C 178.136 178.136 177.122 1.014 RESID 191 (W): CA 59.416 59.416 60.404 -0.988 RESID 191 (W): CB 28.650 28.650 28.979 -0.329 RESID 191 (W): H 8.673 8.673 8.368 0.305 RESID 192 (D): N 117.298 117.298 119.013 -1.715 RESID 192 (D): C 179.058 179.058 177.857 1.201 RESID 192 (D): CA 56.859 56.859 56.349 0.510 RESID 192 (D): CB 39.279 39.279 39.232 0.047 RESID 192 (D): H 8.846 8.846 7.871 0.975 RESID 193 (T): N 116.061 116.061 114.942 1.119 RESID 193 (T): C 174.979 174.979 176.042 -1.063 RESID 193 (T): CA 65.649 65.649 65.215 0.434 RESID 193 (T): CB 67.327 67.327 68.400 -1.073 RESID 193 (T): H 7.431 7.431 7.551 -0.120 RESID 194 (F): N 121.789 121.789 122.252 -0.463 RESID 194 (F): C 176.418 176.418 177.455 -1.037 RESID 194 (F): CA 61.014 61.014 60.819 0.195 RESID 194 (F): CB 36.881 36.881 39.101 -2.220 RESID 194 (F): H 6.527 6.527 8.064 -1.537 RESID 195 (V): N 116.988 116.988 119.104 -2.116 RESID 195 (V): C 178.078 178.078 178.163 -0.085 RESID 195 (V): CA 65.752 65.752 66.156 -0.404 RESID 195 (V): CB 30.488 30.488 30.551 -0.063 RESID 195 (V): H 7.747 7.747 8.418 -0.671 RESID 196 (E): N 120.171 120.171 119.305 0.866 RESID 196 (E): C 177.976 177.976 177.688 0.288 RESID 196 (E): CA 58.320 58.320 59.013 -0.693 RESID 196 (E): CB 28.673 28.673 29.213 -0.540 RESID 196 (E): H 7.497 7.497 7.765 -0.268 RESID 197 (L): N 117.210 117.210 113.313 3.897 RESID 197 (L): C 178.376 178.376 176.326 2.050 RESID 197 (L): CA 55.900 55.900 54.905 0.995 RESID 197 (L): CB 42.395 42.395 41.971 0.424 RESID 197 (L): H 7.626 7.626 7.290 0.336 RESID 198 (Y): N 115.681 115.681 120.259 -4.578 RESID 198 (Y): C 176.577 176.577 176.389 0.188 RESID 198 (Y): CA 58.377 58.377 59.369 -0.992 RESID 198 (Y): CB 37.521 37.521 40.761 -3.240 RESID 198 (Y): H 8.081 8.081 7.704 0.377 RESID 199 (G): N 108.201 108.201 106.927 1.274 RESID 199 (G): C 173.640 173.640 174.742 -1.102 RESID 199 (G): CA 44.553 44.553 45.358 -0.805 RESID 199 (G): H 8.032 8.032 8.222 -0.190 RESID 200 (N): N 118.385 118.385 118.651 -0.266 RESID 200 (N): C 175.081 175.081 173.502 1.579 RESID 200 (N): CA 52.784 52.784 52.844 -0.060 RESID 200 (N): CB 37.441 37.441 39.113 -1.672 RESID 200 (N): H 8.300 8.300 8.087 0.213 N HA C CA CB H RESID 6 (Q): 3.579 ----- 0.323 -0.237 1.010 -0.283 RESID 7 (S): 1.230 ----- -0.142 -4.716 -0.917 -0.791 RESID 8 (N): -1.229 ----- 0.055 -2.741 -1.632 0.457 RESID 9 (R): -2.272 ----- -1.568 -1.158 1.117 -0.864 RESID 10 (E): -2.770 ----- 0.345 -3.814 -0.162 -0.372 RESID 11 (L): -0.526 ----- -0.821 -0.606 -1.426 0.220 RESID 12 (V): -1.858 ----- -2.055 0.039 -0.183 -0.342 RESID 13 (V): 0.653 ----- 1.276 0.198 -2.141 0.361 RESID 14 (D): -1.895 ----- -0.697 0.613 1.055 0.089 RESID 15 (F): -0.722 ----- 0.579 1.303 -0.479 -0.053 RESID 16 (L): -3.612 ----- -2.766 -0.671 -1.419 0.794 RESID 17 (S): -1.537 ----- 0.577 -0.091 -2.058 0.355 RESID 18 (Y): 2.223 ----- 1.073 -1.569 -2.023 0.003 RESID 19 (K): 1.567 ----- 1.460 -1.244 -3.749 0.948 RESID 20 (L): -1.731 ----- 2.654 1.236 -2.320 0.469 RESID 21 (S): 6.110 ----- 4.126 2.928 -0.531 0.918 RESID 22 (Q): 1.772 ----- 1.075 -0.250 -2.452 0.002 RESID 23 (K): -2.743 ----- 0.307 -3.309 -2.481 -1.012 RESID 24 (G): -5.658 ----- 0.035 -0.685 ----- -0.941 RESID 25 (Y): 2.478 ----- 0.300 2.016 1.180 -0.008 RESID 26 (S): -6.673 ----- -2.167 -1.481 -0.346 0.286 RESID 27 (W): 4.551 ----- -3.436 -0.336 0.192 0.934 RESID 28 (S): -0.704 ----- -2.661 5.768 -0.449 0.150 RESID 29 (Q): -0.825 ----- 0.512 -2.825 -0.685 -0.418 RESID 30 (F): -4.261 ----- 0.798 -2.475 -1.924 -0.896 RESID 87 (A): 0.433 ----- -0.971 -2.490 -1.805 -0.819 RESID 88 (A): 1.630 ----- -0.278 3.816 0.375 0.240 RESID 89 (V): 0.249 ----- 0.086 -4.404 -0.315 -0.156 RESID 90 (K): 2.050 ----- -2.926 -3.263 -2.670 0.151 RESID 91 (Q): -2.808 ----- -1.074 -0.709 -0.761 0.008 RESID 92 (A): -4.191 ----- -0.308 -1.172 -1.531 -0.842 RESID 93 (L): 1.678 ----- -0.127 0.546 0.134 0.406 RESID 94 (R): -2.283 ----- -0.157 0.017 -1.663 0.101 RESID 95 (E): -3.127 ----- 0.641 -1.472 -1.451 -0.802 RESID 96 (A): 1.883 ----- 1.419 -0.471 -0.903 0.923 RESID 97 (G): 0.714 ----- 1.942 -1.463 ----- 0.616 RESID 98 (D): 0.508 ----- -0.136 -0.635 -2.523 -0.569 RESID 99 (E): 0.818 ----- 0.529 -5.013 -1.339 0.245 RESID 100 (F): 0.122 ----- 1.012 -3.889 0.412 0.258 RESID 101 (E): -3.209 ----- -1.667 -2.465 -1.188 -0.570 RESID 102 (L): 0.555 ----- ----- -1.293 -0.829 -0.262 RESID 103 (R): -2.273 ----- -0.040 0.778 0.160 -0.205 RESID 104 (Y): -0.287 ----- -2.118 -0.218 -2.435 0.009 RESID 105 (R): 0.941 ----- 1.405 1.234 -1.286 -1.181 RESID 106 (R): -0.726 ----- 0.871 1.340 -2.861 0.735 RESID 107 (A): -0.283 ----- -1.426 0.521 0.017 -0.128 RESID 108 (F): 2.685 ----- -0.006 -0.210 0.076 0.786 RESID 109 (S): -1.572 ----- 0.013 -2.162 -1.669 0.266 RESID 110 (D): -2.575 ----- -0.279 -1.504 -2.555 -0.250 RESID 111 (L): 0.737 ----- 0.519 -1.020 -1.128 -0.397 RESID 112 (T): -4.416 ----- 0.075 -1.516 -0.812 0.452 RESID 113 (S): -2.315 ----- -1.129 -0.995 -0.684 0.019 RESID 114 (Q): -4.102 ----- -1.860 -1.945 -0.438 -0.416 RESID 115 (L): 0.393 ----- -1.170 -1.191 -0.169 -0.875 RESID 116 (H): 3.634 ----- -0.149 -0.808 -0.747 0.275 RESID 117 (I): 8.809 ----- 1.005 -1.282 1.580 0.568 RESID 118 (T): -3.350 ----- ----- -1.892 -5.330 0.090 RESID 120 (G): 1.677 ----- 6.974 -1.291 ----- 0.409 RESID 121 (T): -2.685 ----- 4.375 -0.151 -2.717 -0.320 RESID 122 (A): -4.385 ----- 0.413 -1.038 -2.121 -0.434 RESID 123 (Y): 4.417 ----- -1.214 1.323 -2.050 1.061 RESID 124 (Q): -6.081 ----- -0.321 -0.416 -1.877 1.118 RESID 125 (S): -1.257 ----- 3.413 -0.142 -1.397 -0.332 RESID 126 (F): -10.474 ----- -2.035 0.171 -1.365 -1.368 RESID 127 (E): 0.446 ----- -1.983 -1.771 -0.334 0.535 RESID 128 (Q): -4.663 ----- -0.074 -0.607 -1.431 -0.508 RESID 129 (V): -0.433 ----- -1.070 -1.215 -1.169 -0.807 RESID 130 (V): -0.700 ----- -0.178 -0.627 -0.811 -0.560 RESID 131 (N): -0.181 ----- 1.659 -1.732 -2.215 -0.192 RESID 132 (E): -1.174 ----- 0.091 -0.789 -1.968 -0.274 RESID 133 (L): 0.712 ----- 0.347 -0.581 -1.861 0.141 RESID 134 (F): -4.164 ----- -0.644 -2.157 -0.077 -0.313 RESID 135 (R): 5.797 ----- 0.756 1.447 -2.579 -0.272 RESID 136 (D): 0.189 ----- -1.455 -1.015 -5.025 1.051 RESID 137 (G): -0.879 ----- -1.817 -2.131 ----- -0.897 RESID 138 (V): -3.820 ----- -0.767 0.113 1.159 -0.251 RESID 139 (N): -7.468 ----- -0.623 -0.503 -1.687 -1.399 RESID 140 (W): -8.593 ----- 0.305 1.028 -0.281 -0.268 RESID 141 (G): 0.175 ----- 1.803 0.230 ----- -0.541 RESID 142 (R): -1.179 ----- -0.625 -0.325 -0.447 0.587 RESID 143 (I): 1.088 ----- 0.694 1.815 -2.216 -0.156 RESID 144 (V): 1.536 ----- -0.039 0.472 0.048 0.825 RESID 145 (A): -1.486 ----- -0.983 -0.990 -1.244 0.119 RESID 146 (F): -0.710 ----- 2.298 -0.424 -1.068 -0.180 RESID 147 (F): 2.395 ----- -0.508 -2.133 1.415 -0.526 RESID 148 (S): -1.821 ----- 1.180 0.985 -0.491 0.518 RESID 149 (F): 2.908 ----- -1.696 -2.119 -1.169 0.830 RESID 150 (G): -0.058 ----- 0.256 0.270 ----- -0.100 RESID 151 (G): -2.628 ----- -1.578 0.269 ----- 0.490 RESID 152 (A): -0.625 ----- -1.634 -0.560 -1.312 0.212 RESID 153 (L): -1.166 ----- 1.293 -1.058 -1.026 0.254 RESID 154 (C): -0.154 ----- 0.424 -2.421 -0.785 -0.399 RESID 155 (V): -3.659 ----- -2.670 -0.908 -0.110 0.566 RESID 156 (E): 1.374 ----- -0.726 3.108 -1.523 0.084 RESID 157 (S): -2.689 ----- -0.634 0.315 -2.427 0.243 RESID 158 (V): -1.124 ----- -3.369 1.164 -1.408 -0.166 RESID 159 (D): 1.606 ----- 0.239 -0.035 -1.043 -0.003 RESID 160 (K): -2.595 ----- -0.651 -0.472 -2.381 0.081 RESID 161 (E): -4.465 ----- -0.787 -1.465 -3.053 -0.163 RESID 162 (M): 2.246 ----- -0.771 -4.936 -3.386 -0.246 RESID 163 (Q): 1.768 ----- 0.520 0.664 -1.049 0.501 RESID 164 (V): -3.569 ----- -2.107 -2.965 -1.257 -0.156 RESID 165 (L): -1.934 ----- -0.565 -2.368 -2.250 0.023 RESID 166 (V): 0.998 ----- -1.197 1.313 -1.737 -0.514 RESID 167 (S): -4.989 ----- 0.170 -1.666 -0.866 -0.574 RESID 168 (R): 2.605 ----- -2.176 3.713 -2.126 -0.922 RESID 169 (I): -2.624 ----- 0.048 -1.442 -0.740 0.136 RESID 170 (A): -1.648 ----- 0.101 -1.591 -0.980 -0.535 RESID 171 (A): -1.497 ----- 1.236 -0.453 -1.189 -0.131 RESID 172 (W): 3.255 ----- 0.791 -1.716 -1.371 1.279 RESID 173 (M): -2.706 ----- -2.120 0.968 -4.140 0.213 RESID 174 (A): 0.364 ----- -0.721 -0.545 -1.375 -0.228 RESID 175 (T): -0.707 ----- -1.904 -0.693 -0.690 0.721 RESID 176 (Y): 0.394 ----- 2.082 1.584 -0.981 0.605 RESID 177 (L): -2.546 ----- -0.220 -0.138 -0.496 0.015 RESID 178 (N): 1.164 ----- -0.690 -0.064 -0.306 0.500 RESID 179 (D): -3.630 ----- 0.683 -0.572 -2.181 0.695 RESID 180 (H): -3.779 ----- -1.202 -1.447 -2.557 0.201 RESID 181 (L): -4.925 ----- -2.456 -3.905 -0.302 -0.455 RESID 182 (E): 2.825 ----- ----- -0.721 -1.679 -0.282 RESID 184 (W): -1.866 ----- 1.618 6.279 -1.065 -0.612 RESID 185 (I): 2.814 ----- 0.002 0.429 -1.999 0.048 RESID 186 (Q): -0.525 ----- 2.983 0.066 -1.271 0.371 RESID 187 (E): -0.205 ----- -0.807 0.320 -2.466 -0.101 RESID 188 (N): -1.129 ----- -1.206 -0.409 -2.427 -0.790 RESID 189 (G): 0.511 ----- 2.621 0.467 ----- 0.154 RESID 190 (G): 0.086 ----- -1.607 -2.616 ----- -0.790 RESID 191 (W): -3.662 ----- 1.014 -0.988 -0.329 0.305 RESID 192 (D): -1.715 ----- 1.201 0.510 0.047 0.975 RESID 193 (T): 1.119 ----- -1.063 0.434 -1.073 -0.120 RESID 194 (F): -0.463 ----- -1.037 0.195 -2.220 -1.537 RESID 195 (V): -2.116 ----- -0.085 -0.404 -0.063 -0.671 RESID 196 (E): 0.866 ----- 0.288 -0.693 -0.540 -0.268 RESID 197 (L): 3.897 ----- 2.050 0.995 0.424 0.336 RESID 198 (Y): -4.578 ----- 0.188 -0.992 -3.240 0.377 RESID 199 (G): 1.274 ----- -1.102 -0.805 ----- -0.190 RESID 200 (N): -0.266 ----- 1.579 -0.060 -1.672 0.213 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 138 Average Difference: 0.802 +/- 2.873 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: 1.548 ppm Count: 135 Average Difference: 0.095 +/- 1.551 ppm DATA CS_STAT_INFO CA RMS: 1.834 ppm Count: 138 Average Difference: 0.583 +/- 1.746 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 128 Average Difference: 1.233 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 138 Average Difference: 0.035 +/- 0.567 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.516 -5.345 RESID 5 (S): C 174.320 174.320 174.705 -0.385 RESID 5 (S): CA 57.898 57.898 58.576 -0.678 RESID 5 (S): CB 62.533 62.533 63.492 -0.959 RESID 5 (S): H 8.224 8.224 8.756 -0.532 RESID 6 (Q): N 122.369 122.369 117.889 4.480 RESID 6 (Q): C 176.418 176.418 176.176 0.242 RESID 6 (Q): CA 55.900 55.900 56.322 -0.422 RESID 6 (Q): CB 28.810 28.810 27.085 1.725 RESID 6 (Q): H 8.337 8.337 8.655 -0.318 RESID 7 (S): N 116.584 116.584 115.555 1.029 RESID 7 (S): C 175.859 175.859 175.826 0.033 RESID 7 (S): CA 56.260 56.260 61.095 -4.835 RESID 7 (S): CB 61.916 61.916 62.767 -0.851 RESID 7 (S): H 8.221 8.221 8.891 -0.670 RESID 8 (N): N 119.373 119.373 120.591 -1.218 RESID 8 (N): C 177.259 177.259 177.192 0.067 RESID 8 (N): CA 53.207 53.207 55.956 -2.749 RESID 8 (N): CB 36.664 36.664 38.242 -1.578 RESID 8 (N): H 8.375 8.375 7.893 0.482 RESID 9 (R): N 119.039 119.039 121.405 -2.366 RESID 9 (R): C 176.977 176.977 178.411 -1.434 RESID 9 (R): CA 58.006 58.006 59.094 -1.088 RESID 9 (R): CB 31.310 31.310 30.262 1.048 RESID 9 (R): H 7.815 7.815 8.694 -0.879 RESID 10 (E): N 117.158 117.158 120.115 -2.957 RESID 10 (E): C 179.475 179.475 178.897 0.578 RESID 10 (E): CA 55.497 55.497 59.466 -3.969 RESID 10 (E): CB 28.993 28.993 29.112 -0.119 RESID 10 (E): H 7.949 7.949 8.343 -0.394 RESID 11 (L): N 119.880 119.880 120.378 -0.498 RESID 11 (L): C 178.096 178.096 178.818 -0.722 RESID 11 (L): CA 57.201 57.201 57.978 -0.777 RESID 11 (L): CB 39.918 39.918 41.391 -1.473 RESID 11 (L): H 7.807 7.807 7.618 0.189 RESID 12 (V): N 117.702 117.702 119.317 -1.615 RESID 12 (V): C 176.377 176.377 178.533 -2.156 RESID 12 (V): CA 67.088 67.088 66.987 0.101 RESID 12 (V): CB 30.968 30.968 31.163 -0.195 RESID 12 (V): H 7.690 7.690 7.818 -0.128 RESID 13 (V): N 116.258 116.258 116.177 0.081 RESID 13 (V): C 178.416 178.416 177.442 0.974 RESID 13 (V): CA 65.912 65.912 66.107 -0.195 RESID 13 (V): CB 28.593 28.593 30.698 -2.105 RESID 13 (V): H 8.225 8.225 8.143 0.082 RESID 14 (D): N 120.362 120.362 122.021 -1.659 RESID 14 (D): C 177.040 177.040 177.879 -0.839 RESID 14 (D): CA 57.978 57.978 57.469 0.509 RESID 14 (D): CB 42.258 42.258 41.205 1.053 RESID 14 (D): H 7.967 7.967 8.282 -0.315 RESID 15 (F): N 119.747 119.747 120.694 -0.947 RESID 15 (F): C 177.876 177.876 177.351 0.525 RESID 15 (F): CA 62.475 62.475 61.391 1.084 RESID 15 (F): CB 38.582 38.582 39.244 -0.662 RESID 15 (F): H 8.308 8.308 8.367 -0.059 RESID 16 (L): N 116.203 116.203 119.803 -3.600 RESID 16 (L): C 175.618 175.618 178.487 -2.869 RESID 16 (L): CA 57.578 57.578 58.222 -0.644 RESID 16 (L): CB 40.340 40.340 41.795 -1.455 RESID 16 (L): H 8.718 8.718 8.249 0.469 RESID 17 (S): N 113.607 113.607 115.496 -1.889 RESID 17 (S): C 176.980 176.980 176.422 0.558 RESID 17 (S): CA 62.150 62.150 62.263 -0.113 RESID 17 (S): CB 60.854 60.854 62.849 -1.995 RESID 17 (S): H 8.338 8.338 7.993 0.345 RESID 18 (Y): N 124.591 124.591 123.048 1.543 RESID 18 (Y): C 177.996 177.996 176.979 1.017 RESID 18 (Y): CA 59.279 59.279 61.002 -1.723 RESID 18 (Y): CB 36.345 36.345 38.446 -2.101 RESID 18 (Y): H 8.228 8.228 8.270 -0.042 RESID 19 (K): N 119.761 119.761 117.949 1.812 RESID 19 (K): C 179.841 179.841 178.467 1.374 RESID 19 (K): CA 56.083 56.083 57.558 -1.475 RESID 19 (K): CB 28.650 28.650 32.396 -3.746 RESID 19 (K): H 8.230 8.230 7.400 0.830 RESID 20 (L): N 118.077 118.077 119.418 -1.341 RESID 20 (L): C 179.654 179.654 177.333 2.321 RESID 20 (L): CA 57.978 57.978 56.776 1.202 RESID 20 (L): CB 39.438 39.438 41.935 -2.498 RESID 20 (L): H 8.534 8.534 8.009 0.525 RESID 21 (S): N 117.073 117.073 111.468 5.605 RESID 21 (S): C 178.204 178.204 173.950 4.254 RESID 21 (S): CA 60.375 60.375 58.187 2.188 RESID 21 (S): CB 61.836 61.836 62.202 -0.366 RESID 21 (S): H 8.239 8.239 7.409 0.830 RESID 22 (Q): N 122.767 122.767 121.275 1.492 RESID 22 (Q): C 176.997 176.997 175.466 1.531 RESID 22 (Q): CA 57.578 57.578 57.002 0.576 RESID 22 (Q): CB 27.132 27.132 29.736 -2.604 RESID 22 (Q): H 7.632 7.632 7.412 0.220 RESID 23 (K): N 116.016 116.016 116.657 -0.641 RESID 23 (K): C 175.419 175.419 174.991 0.428 RESID 23 (K): CA 52.943 52.943 56.298 -3.355 RESID 23 (K): CB 31.048 31.048 34.638 -3.590 RESID 23 (K): H 7.167 7.167 8.114 -0.947 RESID 24 (G): N 105.329 105.329 110.579 -5.250 RESID 24 (G): C 173.680 173.680 172.046 1.634 RESID 24 (G): CA 44.313 44.313 44.971 -0.658 RESID 24 (G): H 7.504 7.504 8.137 -0.633 RESID 25 (Y): N 119.528 119.528 115.514 4.014 RESID 25 (Y): C 174.779 174.779 174.203 0.576 RESID 25 (Y): CA 57.761 57.761 55.511 2.250 RESID 25 (Y): CB 39.301 39.301 39.364 -0.063 RESID 25 (Y): H 7.817 7.817 6.980 0.837 RESID 26 (S): N 115.815 115.815 120.366 -4.551 RESID 26 (S): C 173.860 173.860 175.868 -2.008 RESID 26 (S): CA 56.083 56.083 57.345 -1.262 RESID 26 (S): CB 63.275 63.275 63.755 -0.480 RESID 26 (S): H 8.475 8.475 8.021 0.454 RESID 27 (W): N 126.476 126.476 122.037 4.439 RESID 27 (W): C 174.141 174.141 177.224 -3.083 RESID 27 (W): CA 58.400 58.400 58.811 -0.411 RESID 27 (W): CB 29.210 29.210 29.059 0.151 RESID 27 (W): H 8.720 8.720 7.907 0.813 RESID 28 (S): N 114.011 114.011 114.601 -0.590 RESID 28 (S): C 172.859 172.859 175.580 -2.721 RESID 28 (S): CA 66.186 66.186 60.298 5.888 RESID 28 (S): CB 61.996 61.996 62.214 -0.218 RESID 28 (S): H 8.034 8.034 7.708 0.326 RESID 29 (Q): N 120.138 120.138 119.117 1.021 RESID 29 (Q): C 177.250 177.250 176.569 0.681 RESID 29 (Q): CA 55.170 55.170 57.658 -2.489 RESID 29 (Q): CB 28.339 28.339 29.158 -0.819 RESID 29 (Q): H 7.323 7.323 7.492 -0.169 RESID 30 (F): N 113.775 113.775 119.027 -5.252 RESID 30 (F): C 176.814 176.814 176.739 0.075 RESID 30 (F): CA 56.163 56.163 59.018 -2.855 RESID 30 (F): CB 37.840 37.840 39.620 -1.780 RESID 30 (F): H 6.778 6.778 7.291 -0.513 RESID 87 (A): N 124.732 124.732 125.187 -0.455 RESID 87 (A): C 175.941 175.941 177.096 -1.155 RESID 87 (A): CA 49.850 49.850 52.092 -2.242 RESID 87 (A): CB 17.566 17.566 19.352 -1.786 RESID 87 (A): H 8.079 8.079 8.572 -0.493 RESID 88 (A): N 121.664 121.664 128.638 -6.974 RESID 88 (A): C 177.523 177.523 177.799 -0.276 RESID 88 (A): CA 56.151 56.151 51.873 4.278 RESID 88 (A): CB 17.463 17.463 18.578 -1.115 RESID 88 (A): H 7.951 7.951 8.700 -0.749 RESID 89 (V): N 119.415 119.415 123.887 -4.472 RESID 89 (V): C 176.857 176.857 176.657 0.200 RESID 89 (V): CA 61.836 61.836 65.684 -3.848 RESID 89 (V): CB 31.071 31.071 31.672 -0.601 RESID 89 (V): H 8.161 8.161 8.039 0.122 RESID 90 (K): N 121.221 121.221 118.873 2.348 RESID 90 (K): C 175.559 175.559 178.562 -3.003 RESID 90 (K): CA 56.083 56.083 59.607 -3.524 RESID 90 (K): CB 28.913 28.913 31.616 -2.703 RESID 90 (K): H 8.529 8.529 8.123 0.406 RESID 91 (Q): N 115.879 115.879 118.463 -2.584 RESID 91 (Q): C 176.950 176.950 177.895 -0.945 RESID 91 (Q): CA 57.921 57.921 58.520 -0.599 RESID 91 (Q): CB 27.235 27.235 28.047 -0.812 RESID 91 (Q): H 7.973 7.973 7.496 0.477 RESID 92 (A): N 119.538 119.538 123.088 -3.550 RESID 92 (A): C 179.537 179.537 179.842 -0.305 RESID 92 (A): CA 54.245 54.245 55.244 -0.999 RESID 92 (A): CB 16.767 16.767 18.268 -1.501 RESID 92 (A): H 7.661 7.661 7.651 0.010 RESID 93 (L): N 120.236 120.236 118.925 1.311 RESID 93 (L): C 179.075 179.075 179.137 -0.062 RESID 93 (L): CA 57.787 57.787 57.271 0.516 RESID 93 (L): CB 40.557 40.557 40.409 0.148 RESID 93 (L): H 8.544 8.544 8.326 0.218 RESID 94 (R): N 118.361 118.361 120.402 -2.041 RESID 94 (R): C 178.396 178.396 178.497 -0.101 RESID 94 (R): CA 59.736 59.736 59.810 -0.074 RESID 94 (R): CB 28.091 28.091 29.703 -1.612 RESID 94 (R): H 8.057 8.057 8.086 -0.029 RESID 95 (E): N 115.851 115.851 119.247 -3.396 RESID 95 (E): C 179.794 179.794 179.148 0.646 RESID 95 (E): CA 58.217 58.217 59.779 -1.562 RESID 95 (E): CB 28.091 28.091 29.346 -1.255 RESID 95 (E): H 7.737 7.737 8.135 -0.398 RESID 96 (A): N 122.958 122.958 121.297 1.661 RESID 96 (A): C 181.313 181.313 180.082 1.231 RESID 96 (A): CA 54.302 54.302 55.176 -0.874 RESID 96 (A): CB 17.703 17.703 18.356 -0.653 RESID 96 (A): H 8.824 8.824 7.966 0.858 RESID 97 (G): N 108.363 108.363 107.167 1.196 RESID 97 (G): C 178.177 178.177 176.323 1.854 RESID 97 (G): CA 45.991 45.991 47.407 -1.416 RESID 97 (G): H 9.088 9.088 8.511 0.578 RESID 98 (D): N 122.197 122.197 122.368 -0.171 RESID 98 (D): C 178.715 178.715 178.899 -0.184 RESID 98 (D): CA 57.019 57.019 57.702 -0.683 RESID 98 (D): CB 38.479 38.479 40.904 -2.425 RESID 98 (D): H 8.102 8.102 8.537 -0.435 RESID 99 (E): N 120.103 120.103 119.387 0.716 RESID 99 (E): C 179.513 179.513 179.194 0.319 RESID 99 (E): CA 53.752 53.752 59.178 -5.426 RESID 99 (E): CB 28.491 28.491 29.725 -1.234 RESID 99 (E): H 8.115 8.115 8.009 0.106 RESID 100 (F): N 120.218 120.218 118.627 1.591 RESID 100 (F): C 178.618 178.618 177.786 0.832 RESID 100 (F): CA 57.460 57.460 61.160 -3.700 RESID 100 (F): CB 40.336 40.336 39.667 0.669 RESID 100 (F): H 8.535 8.535 8.218 0.317 RESID 101 (E): N 117.531 117.531 121.236 -3.705 RESID 101 (E): C 177.339 177.339 179.066 -1.727 RESID 101 (E): CA 57.601 57.601 60.242 -2.641 RESID 101 (E): CB 28.593 28.593 29.837 -1.244 RESID 101 (E): H 8.032 8.032 8.538 -0.506 RESID 102 (L): N 116.641 116.641 115.812 0.829 RESID 102 (L): CA 56.588 56.588 57.858 -1.270 RESID 102 (L): CB 40.773 40.773 41.549 -0.776 RESID 102 (L): H 7.369 7.369 7.768 -0.399 RESID 103 (R): N 115.854 115.854 118.288 -2.434 RESID 103 (R): C 177.605 177.605 177.620 -0.015 RESID 103 (R): CA 58.987 58.987 58.169 0.818 RESID 103 (R): CB 31.150 31.150 31.164 -0.014 RESID 103 (R): H 7.472 7.472 7.743 -0.271 RESID 104 (Y): N 119.078 119.078 119.618 -0.540 RESID 104 (Y): C 174.962 174.962 177.353 -2.391 RESID 104 (Y): CA 60.841 60.841 61.236 -0.395 RESID 104 (Y): CB 36.628 36.628 38.987 -2.359 RESID 104 (Y): H 7.904 7.904 7.903 0.001 RESID 105 (R): N 119.378 119.378 118.583 0.795 RESID 105 (R): C 178.395 178.395 177.023 1.372 RESID 105 (R): CA 57.921 57.921 56.898 1.023 RESID 105 (R): CB 27.794 27.794 29.163 -1.369 RESID 105 (R): H 7.195 7.195 8.618 -1.423 RESID 106 (R): N 118.875 118.875 119.663 -0.788 RESID 106 (R): C 177.257 177.257 176.309 0.948 RESID 106 (R): CA 56.915 56.915 55.530 1.385 RESID 106 (R): CB 27.554 27.554 30.276 -2.722 RESID 106 (R): H 8.452 8.452 7.918 0.534 RESID 107 (A): N 121.864 121.864 121.984 -0.120 RESID 107 (A): C 175.701 175.701 176.553 -0.852 RESID 107 (A): CA 54.644 54.644 54.181 0.463 RESID 107 (A): CB 17.063 17.063 17.247 -0.184 RESID 107 (A): H 7.839 7.839 7.879 -0.040 RESID 108 (F): N 121.984 121.984 119.823 2.161 RESID 108 (F): C 174.982 174.982 174.481 0.501 RESID 108 (F): CA 57.042 57.042 56.669 0.373 RESID 108 (F): CB 39.838 39.838 38.149 1.689 RESID 108 (F): H 8.392 8.392 7.800 0.592 RESID 109 (S): N 114.585 114.585 116.466 -1.881 RESID 109 (S): C 175.421 175.421 174.617 0.804 RESID 109 (S): CA 55.044 55.044 56.483 -1.439 RESID 109 (S): CB 63.241 63.241 66.168 -2.927 RESID 109 (S): H 7.810 7.810 8.230 -0.420 RESID 110 (D): N 119.725 119.725 122.733 -3.008 RESID 110 (D): C 178.196 178.196 178.568 -0.372 RESID 110 (D): CA 55.980 55.980 57.580 -1.599 RESID 110 (D): CB 37.840 37.840 40.470 -2.630 RESID 110 (D): H 8.380 8.380 8.608 -0.228 RESID 111 (L): N 120.827 120.827 119.913 0.914 RESID 111 (L): C 178.804 178.804 178.418 0.386 RESID 111 (L): CA 57.099 57.099 58.177 -1.078 RESID 111 (L): CB 40.797 40.797 41.908 -1.111 RESID 111 (L): H 7.783 7.783 8.244 -0.461 RESID 112 (T): N 109.101 109.101 114.601 -5.500 RESID 112 (T): C 177.157 177.157 177.334 -0.177 RESID 112 (T): CA 64.690 64.690 66.412 -1.722 RESID 112 (T): CB 67.407 67.407 68.406 -0.999 RESID 112 (T): H 8.331 8.331 7.830 0.501 RESID 113 (S): N 115.811 115.811 118.267 -2.456 RESID 113 (S): C 175.319 175.319 176.809 -1.490 RESID 113 (S): CA 59.736 59.736 61.149 -1.413 RESID 113 (S): CB 62.213 62.213 63.031 -0.818 RESID 113 (S): H 7.645 7.645 7.793 -0.148 RESID 114 (Q): N 118.421 118.421 122.913 -4.492 RESID 114 (Q): C 175.978 175.978 178.107 -2.129 RESID 114 (Q): CA 56.459 56.459 58.405 -1.946 RESID 114 (Q): CB 28.011 28.011 28.557 -0.546 RESID 114 (Q): H 7.614 7.614 8.226 -0.612 RESID 115 (L): N 118.236 118.236 118.072 0.164 RESID 115 (L): C 176.198 176.198 177.527 -1.329 RESID 115 (L): CA 54.804 54.804 56.190 -1.386 RESID 115 (L): CB 42.555 42.555 42.650 -0.095 RESID 115 (L): H 7.383 7.383 8.253 -0.870 RESID 116 (H): N 119.694 119.694 116.421 3.273 RESID 116 (H): C 174.122 174.122 174.322 -0.200 RESID 116 (H): CA 56.379 56.379 57.486 -1.107 RESID 116 (H): CB 28.251 28.251 29.135 -0.884 RESID 116 (H): H 8.158 8.158 7.884 0.274 RESID 117 (I): N 122.347 122.347 113.662 8.685 RESID 117 (I): C 176.377 176.377 175.415 0.962 RESID 117 (I): CA 60.717 60.717 61.945 -1.228 RESID 117 (I): CB 37.224 37.224 35.577 1.647 RESID 117 (I): H 8.658 8.658 8.092 0.566 RESID 118 (T): N 115.798 115.798 118.036 -2.238 RESID 118 (T): CA 57.921 57.921 59.866 -1.945 RESID 118 (T): CB 63.434 63.434 68.642 -5.208 RESID 118 (T): H 8.227 8.227 8.148 0.079 RESID 120 (G): N 109.574 109.574 107.798 1.776 RESID 120 (G): C 180.495 180.495 173.594 6.901 RESID 120 (G): CA 44.393 44.393 45.633 -1.240 RESID 120 (G): H 8.429 8.429 7.975 0.454 RESID 121 (T): N 113.419 113.419 116.612 -3.193 RESID 121 (T): C 178.096 178.096 173.694 4.402 RESID 121 (T): CA 62.041 62.041 62.366 -0.325 RESID 121 (T): CB 63.994 63.994 66.607 -2.613 RESID 121 (T): H 7.774 7.774 8.099 -0.325 RESID 122 (A): N 121.876 121.876 125.730 -3.854 RESID 122 (A): C 177.397 177.397 176.571 0.826 RESID 122 (A): CA 52.624 52.624 53.564 -0.940 RESID 122 (A): CB 18.525 18.525 20.562 -2.037 RESID 122 (A): H 7.944 7.944 8.192 -0.248 RESID 123 (Y): N 120.931 120.931 115.396 5.535 RESID 123 (Y): C 176.060 176.060 177.340 -1.280 RESID 123 (Y): CA 60.055 60.055 58.198 1.857 RESID 123 (Y): CB 36.482 36.482 38.998 -2.515 RESID 123 (Y): H 8.748 8.748 7.397 1.351 RESID 124 (Q): N 115.002 115.002 120.922 -5.920 RESID 124 (Q): C 178.098 178.098 178.365 -0.267 RESID 124 (Q): CA 58.640 58.640 58.989 -0.349 RESID 124 (Q): CB 26.516 26.516 28.422 -1.906 RESID 124 (Q): H 8.454 8.454 7.469 0.985 RESID 125 (S): N 114.135 114.135 115.493 -1.358 RESID 125 (S): C 179.557 179.557 176.165 3.392 RESID 125 (S): CA 61.357 61.357 61.497 -0.140 RESID 125 (S): CB 61.357 61.357 62.676 -1.319 RESID 125 (S): H 7.283 7.283 7.636 -0.353 RESID 126 (F): N 113.327 113.327 123.577 -10.250 RESID 126 (F): C 174.879 174.879 176.821 -1.942 RESID 126 (F): CA 61.117 61.117 60.752 0.365 RESID 126 (F): CB 37.703 37.703 38.907 -1.204 RESID 126 (F): H 6.606 6.606 7.937 -1.331 RESID 127 (E): N 119.398 119.398 118.901 0.497 RESID 127 (E): C 176.857 176.857 178.865 -2.008 RESID 127 (E): CA 58.058 58.058 59.753 -1.695 RESID 127 (E): CB 28.890 28.890 29.178 -0.288 RESID 127 (E): H 8.546 8.546 7.830 0.716 RESID 128 (Q): N 114.754 114.754 119.542 -4.788 RESID 128 (Q): C 178.356 178.356 178.432 -0.076 RESID 128 (Q): CA 58.080 58.080 58.643 -0.563 RESID 128 (Q): CB 26.995 26.995 28.419 -1.424 RESID 128 (Q): H 7.525 7.525 8.174 -0.649 RESID 129 (V): N 118.194 118.194 118.828 -0.634 RESID 129 (V): C 177.756 177.756 178.856 -1.100 RESID 129 (V): CA 65.090 65.090 66.309 -1.219 RESID 129 (V): CB 30.249 30.249 31.396 -1.147 RESID 129 (V): H 7.036 7.036 7.901 -0.865 RESID 130 (V): N 119.459 119.459 120.247 -0.788 RESID 130 (V): C 177.714 177.714 178.087 -0.373 RESID 130 (V): CA 65.409 65.409 66.340 -0.931 RESID 130 (V): CB 29.472 29.472 30.569 -1.097 RESID 130 (V): H 7.831 7.831 8.381 -0.550 RESID 131 (N): N 117.212 117.212 117.348 -0.136 RESID 131 (N): C 178.775 178.775 177.161 1.614 RESID 131 (N): CA 54.644 54.644 56.467 -1.823 RESID 131 (N): CB 36.265 36.265 38.547 -2.282 RESID 131 (N): H 8.374 8.374 8.576 -0.202 RESID 132 (E): N 118.393 118.393 120.042 -1.649 RESID 132 (E): C 179.097 179.097 178.425 0.672 RESID 132 (E): CA 57.978 57.978 58.846 -0.868 RESID 132 (E): CB 27.372 27.372 29.315 -1.943 RESID 132 (E): H 7.226 7.226 7.546 -0.320 RESID 133 (L): N 120.835 120.835 119.189 1.646 RESID 133 (L): C 178.016 178.016 178.002 0.014 RESID 133 (L): CA 56.802 56.802 57.396 -0.594 RESID 133 (L): CB 39.781 39.781 41.419 -1.638 RESID 133 (L): H 7.467 7.467 7.402 0.065 RESID 134 (F): N 112.847 112.847 117.759 -4.912 RESID 134 (F): C 176.258 176.258 177.578 -1.320 RESID 134 (F): CA 56.539 56.539 60.445 -3.906 RESID 134 (F): CB 37.863 37.863 38.263 -0.400 RESID 134 (F): H 6.926 6.926 7.190 -0.264 RESID 135 (R): N 123.664 123.664 117.641 6.023 RESID 135 (R): C 176.957 176.957 177.068 -0.111 RESID 135 (R): CA 58.937 58.937 58.462 0.475 RESID 135 (R): CB 28.011 28.011 30.345 -2.334 RESID 135 (R): H 7.144 7.144 7.891 -0.747 RESID 136 (D): N 116.448 116.448 115.960 0.488 RESID 136 (D): C 175.339 175.339 177.059 -1.720 RESID 136 (D): CA 53.343 53.343 54.242 -0.899 RESID 136 (D): CB 39.598 39.598 44.402 -4.804 RESID 136 (D): H 8.607 8.607 7.477 1.130 RESID 137 (G): N 108.506 108.506 108.981 -0.475 RESID 137 (G): C 172.324 172.324 173.878 -1.554 RESID 137 (G): CA 42.795 42.795 44.782 -1.987 RESID 137 (G): H 7.468 7.468 8.372 -0.904 RESID 138 (V): N 120.519 120.519 124.520 -4.001 RESID 138 (V): C 174.160 174.160 174.538 -0.378 RESID 138 (V): CA 61.893 61.893 61.520 0.373 RESID 138 (V): CB 30.808 30.808 29.910 0.898 RESID 138 (V): H 8.181 8.181 8.403 -0.222 RESID 139 (N): N 115.573 115.573 122.170 -6.597 RESID 139 (N): C 174.959 174.959 175.531 -0.572 RESID 139 (N): CA 51.025 51.025 51.688 -0.663 RESID 139 (N): CB 38.639 38.639 40.115 -1.476 RESID 139 (N): H 6.261 6.261 7.563 -1.302 RESID 140 (W): N 118.231 118.231 126.722 -8.491 RESID 140 (W): C 177.976 177.976 177.664 0.312 RESID 140 (W): CA 60.135 60.135 59.403 0.732 RESID 140 (W): CB 29.609 29.609 30.126 -0.517 RESID 140 (W): H 8.413 8.413 9.289 -0.876 RESID 141 (G): N 106.238 106.238 105.012 1.226 RESID 141 (G): C 177.297 177.297 175.684 1.613 RESID 141 (G): CA 46.471 46.471 46.050 0.421 RESID 141 (G): H 8.494 8.494 8.826 -0.332 RESID 142 (R): N 121.156 121.156 121.857 -0.701 RESID 142 (R): C 177.457 177.457 177.833 -0.376 RESID 142 (R): CA 57.498 57.498 56.946 0.552 RESID 142 (R): CB 29.609 29.609 30.425 -0.816 RESID 142 (R): H 8.104 8.104 7.650 0.454 RESID 143 (I): N 120.888 120.888 120.827 0.061 RESID 143 (I): C 177.756 177.756 177.304 0.452 RESID 143 (I): CA 65.889 65.889 64.331 1.558 RESID 143 (I): CB 35.603 35.603 37.866 -2.263 RESID 143 (I): H 7.696 7.696 7.879 -0.183 RESID 144 (V): N 120.958 120.958 118.707 2.251 RESID 144 (V): C 177.557 177.557 177.647 -0.090 RESID 144 (V): CA 67.088 67.088 66.722 0.366 RESID 144 (V): CB 30.089 30.089 29.973 0.116 RESID 144 (V): H 8.229 8.229 7.480 0.749 RESID 145 (A): N 121.229 121.229 122.802 -1.573 RESID 145 (A): C 177.999 177.999 179.101 -1.102 RESID 145 (A): CA 54.062 54.062 54.981 -0.919 RESID 145 (A): CB 16.983 16.983 18.258 -1.275 RESID 145 (A): H 7.579 7.579 7.617 -0.038 RESID 146 (F): N 119.338 119.338 120.050 -0.712 RESID 146 (F): C 179.432 179.432 177.137 2.295 RESID 146 (F): CA 61.169 61.169 61.764 -0.595 RESID 146 (F): CB 37.863 37.863 39.031 -1.168 RESID 146 (F): H 7.985 7.985 8.381 -0.396 RESID 147 (F): N 119.900 119.900 117.513 2.387 RESID 147 (F): C 177.399 177.399 177.704 -0.305 RESID 147 (F): CA 59.119 59.119 62.192 -3.073 RESID 147 (F): CB 39.438 39.438 38.452 0.986 RESID 147 (F): H 7.824 7.824 8.421 -0.597 RESID 148 (S): N 114.725 114.725 116.686 -1.961 RESID 148 (S): C 177.357 177.357 176.144 1.213 RESID 148 (S): CA 63.115 63.115 62.174 0.941 RESID 148 (S): CB 61.893 61.893 62.364 -0.471 RESID 148 (S): H 8.423 8.423 7.947 0.476 RESID 149 (F): N 124.361 124.361 121.438 2.923 RESID 149 (F): C 176.338 176.338 178.125 -1.787 RESID 149 (F): CA 59.336 59.336 61.589 -2.253 RESID 149 (F): CB 37.281 37.281 38.511 -1.230 RESID 149 (F): H 9.097 9.097 8.369 0.728 RESID 150 (G): N 105.935 105.935 105.659 0.276 RESID 150 (G): C 176.398 176.398 176.135 0.263 RESID 150 (G): CA 47.030 47.030 46.499 0.531 RESID 150 (G): H 7.937 7.937 7.874 0.063 RESID 151 (G): N 107.449 107.449 109.965 -2.516 RESID 151 (G): C 174.300 174.300 175.500 -1.200 RESID 151 (G): CA 46.950 46.950 46.616 0.334 RESID 151 (G): H 8.803 8.803 8.175 0.628 RESID 152 (A): N 124.384 124.384 123.951 0.433 RESID 152 (A): C 177.636 177.636 179.427 -1.791 RESID 152 (A): CA 54.142 54.142 54.508 -0.366 RESID 152 (A): CB 17.063 17.063 18.437 -1.374 RESID 152 (A): H 8.232 8.232 8.041 0.191 RESID 153 (L): N 118.871 118.871 119.759 -0.888 RESID 153 (L): C 179.937 179.937 178.528 1.409 RESID 153 (L): CA 56.588 56.588 57.295 -0.707 RESID 153 (L): CB 40.660 40.660 41.687 -1.027 RESID 153 (L): H 8.159 8.159 7.572 0.587 RESID 154 (C): N 118.554 118.554 118.185 0.369 RESID 154 (C): C 177.332 177.332 176.623 0.709 RESID 154 (C): CA 60.296 60.296 63.084 -2.788 RESID 154 (C): CB 25.237 25.237 27.398 -2.161 RESID 154 (C): H 8.049 8.049 8.289 -0.240 RESID 155 (V): N 118.474 118.474 121.280 -2.806 RESID 155 (V): C 175.723 175.723 178.538 -2.815 RESID 155 (V): CA 66.129 66.129 66.562 -0.433 RESID 155 (V): CB 30.728 30.728 30.846 -0.118 RESID 155 (V): H 8.016 8.016 7.525 0.491 RESID 156 (E): N 119.114 119.114 118.678 0.436 RESID 156 (E): C 178.036 178.036 179.031 -0.995 RESID 156 (E): CA 61.278 61.278 58.270 3.008 RESID 156 (E): CB 27.452 27.452 28.876 -1.424 RESID 156 (E): H 8.025 8.025 7.908 0.117 RESID 157 (S): N 113.391 113.391 116.462 -3.071 RESID 157 (S): C 175.299 175.299 176.238 -0.939 RESID 157 (S): CA 62.373 62.373 62.372 0.001 RESID 157 (S): CB 60.854 60.854 63.243 -2.389 RESID 157 (S): H 7.629 7.629 7.997 -0.368 RESID 158 (V): N 120.493 120.493 120.961 -0.468 RESID 158 (V): C 173.977 173.977 177.575 -3.598 RESID 158 (V): CA 65.729 65.729 64.297 1.432 RESID 158 (V): CB 29.609 29.609 30.953 -1.344 RESID 158 (V): H 7.374 7.374 7.529 -0.155 RESID 159 (D): N 123.215 123.215 122.220 0.995 RESID 159 (D): C 177.696 177.696 177.705 -0.009 RESID 159 (D): CA 56.619 56.619 56.720 -0.101 RESID 159 (D): CB 39.918 39.918 41.001 -1.083 RESID 159 (D): H 8.309 8.309 8.371 -0.062 RESID 160 (K): N 115.648 115.648 118.046 -2.398 RESID 160 (K): C 174.839 174.839 175.588 -0.749 RESID 160 (K): CA 55.101 55.101 55.852 -0.751 RESID 160 (K): CB 30.488 30.488 32.929 -2.442 RESID 160 (K): H 7.541 7.541 7.547 -0.006 RESID 161 (E): N 113.911 113.911 118.338 -4.427 RESID 161 (E): C 175.781 175.781 176.481 -0.700 RESID 161 (E): CA 56.779 56.779 58.123 -1.345 RESID 161 (E): CB 25.054 25.054 28.078 -3.024 RESID 161 (E): H 7.842 7.842 7.894 -0.052 RESID 162 (M): N 118.882 118.882 117.079 1.803 RESID 162 (M): C 176.597 176.597 177.338 -0.741 RESID 162 (M): CA 52.646 52.646 57.334 -4.688 RESID 162 (M): CB 30.488 30.488 33.964 -3.476 RESID 162 (M): H 8.420 8.420 8.672 -0.252 RESID 163 (Q): N 119.366 119.366 117.715 1.651 RESID 163 (Q): C 177.397 177.397 177.488 -0.091 RESID 163 (Q): CA 59.176 59.176 58.537 0.639 RESID 163 (Q): CB 26.093 26.093 27.188 -1.095 RESID 163 (Q): H 8.615 8.615 8.192 0.423 RESID 164 (V): N 116.957 116.957 121.071 -4.114 RESID 164 (V): C 175.459 175.459 177.226 -1.767 RESID 164 (V): CA 62.852 62.852 65.501 -2.649 RESID 164 (V): CB 30.089 30.089 31.414 -1.325 RESID 164 (V): H 7.938 7.938 8.136 -0.198 RESID 165 (L): N 117.124 117.124 119.908 -2.784 RESID 165 (L): C 177.714 177.714 178.425 -0.711 RESID 165 (L): CA 55.683 55.683 58.090 -2.407 RESID 165 (L): CB 39.678 39.678 41.855 -2.177 RESID 165 (L): H 7.741 7.741 7.719 0.022 RESID 166 (V): N 119.434 119.434 117.594 1.840 RESID 166 (V): C 176.817 176.817 178.061 -1.244 RESID 166 (V): CA 66.848 66.848 65.314 1.534 RESID 166 (V): CB 29.370 29.370 31.265 -1.895 RESID 166 (V): H 7.342 7.342 8.257 -0.915 RESID 167 (S): N 110.775 110.775 116.090 -5.315 RESID 167 (S): C 176.737 176.737 176.252 0.485 RESID 167 (S): CA 60.215 60.215 61.777 -1.562 RESID 167 (S): CB 61.654 61.654 62.790 -1.136 RESID 167 (S): H 8.099 8.099 8.401 -0.302 RESID 168 (R): N 122.916 122.916 120.068 2.848 RESID 168 (R): C 175.439 175.439 177.716 -2.277 RESID 168 (R): CA 60.615 60.615 57.221 3.394 RESID 168 (R): CB 28.011 28.011 30.571 -2.560 RESID 168 (R): H 6.596 6.596 7.519 -0.923 RESID 169 (I): N 118.335 118.335 121.160 -2.825 RESID 169 (I): C 177.779 177.779 177.686 0.093 RESID 169 (I): CA 64.131 64.131 65.678 -1.547 RESID 169 (I): CB 36.961 36.961 37.714 -0.753 RESID 169 (I): H 7.928 7.928 7.824 0.104 RESID 170 (A): N 119.271 119.271 121.294 -2.023 RESID 170 (A): C 179.195 179.195 179.152 0.043 RESID 170 (A): CA 53.902 53.902 55.631 -1.729 RESID 170 (A): CB 16.824 16.824 17.828 -1.004 RESID 170 (A): H 7.672 7.672 8.112 -0.440 RESID 171 (A): N 120.393 120.393 121.732 -1.339 RESID 171 (A): C 180.833 180.833 179.608 1.225 RESID 171 (A): CA 54.142 54.142 54.648 -0.506 RESID 171 (A): CB 16.504 16.504 17.858 -1.354 RESID 171 (A): H 7.258 7.258 7.806 -0.548 RESID 172 (W): N 121.501 121.501 118.801 2.700 RESID 172 (W): C 179.350 179.350 178.565 0.785 RESID 172 (W): CA 57.019 57.019 59.772 -2.753 RESID 172 (W): CB 27.292 27.292 28.698 -1.406 RESID 172 (W): H 8.936 8.936 7.620 1.316 RESID 173 (M): N 117.211 117.211 119.509 -2.298 RESID 173 (M): C 176.158 176.158 178.273 -2.115 RESID 173 (M): CA 60.238 60.238 59.374 0.864 RESID 173 (M): CB 28.833 28.833 32.917 -4.084 RESID 173 (M): H 8.885 8.885 8.789 0.096 RESID 174 (A): N 120.901 120.901 120.859 0.042 RESID 174 (A): C 178.875 178.875 179.530 -0.655 RESID 174 (A): CA 54.861 54.861 55.545 -0.684 RESID 174 (A): CB 16.687 16.687 18.024 -1.337 RESID 174 (A): H 8.206 8.206 8.441 -0.235 RESID 175 (T): N 116.591 116.591 117.512 -0.921 RESID 175 (T): C 174.782 174.782 176.644 -1.862 RESID 175 (T): CA 66.209 66.209 67.056 -0.847 RESID 175 (T): CB 68.046 68.046 68.620 -0.574 RESID 175 (T): H 8.530 8.530 7.823 0.707 RESID 176 (Y): N 123.375 123.375 123.102 0.273 RESID 176 (Y): C 179.255 179.255 177.323 1.932 RESID 176 (Y): CA 62.373 62.373 60.767 1.606 RESID 176 (Y): CB 37.863 37.863 38.700 -0.837 RESID 176 (Y): H 8.822 8.822 8.449 0.373 RESID 177 (L): N 119.511 119.511 121.484 -1.973 RESID 177 (L): C 177.979 177.979 178.481 -0.502 RESID 177 (L): CA 58.457 58.457 58.638 -0.181 RESID 177 (L): CB 41.276 41.276 41.863 -0.587 RESID 177 (L): H 8.759 8.759 8.751 0.008 RESID 178 (N): N 117.233 117.233 116.878 0.355 RESID 178 (N): C 176.021 176.021 176.942 -0.921 RESID 178 (N): CA 55.843 55.843 56.319 -0.476 RESID 178 (N): CB 38.103 38.103 38.433 -0.330 RESID 178 (N): H 8.333 8.333 8.030 0.303 RESID 179 (D): N 115.264 115.264 118.681 -3.417 RESID 179 (D): C 177.557 177.557 177.048 0.509 RESID 179 (D): CA 55.900 55.900 56.617 -0.717 RESID 179 (D): CB 39.279 39.279 41.395 -2.116 RESID 179 (D): H 8.451 8.451 8.052 0.399 RESID 180 (H): N 111.728 111.728 115.822 -4.094 RESID 180 (H): C 175.479 175.479 176.892 -1.413 RESID 180 (H): CA 55.421 55.421 57.125 -1.704 RESID 180 (H): CB 29.609 29.609 32.312 -2.703 RESID 180 (H): H 8.073 8.073 7.880 0.193 RESID 181 (L): N 116.833 116.833 121.356 -4.523 RESID 181 (L): C 176.160 176.160 178.681 -2.521 RESID 181 (L): CA 55.021 55.021 58.765 -3.744 RESID 181 (L): CB 41.756 41.756 41.932 -0.176 RESID 181 (L): H 7.183 7.183 7.694 -0.511 RESID 182 (E): N 121.364 121.364 118.708 2.656 RESID 182 (E): CA 61.014 61.014 61.732 -0.718 RESID 182 (E): CB 25.956 25.956 27.650 -1.694 RESID 182 (E): H 8.596 8.596 8.828 -0.232 RESID 184 (W): N 117.804 117.804 119.382 -1.578 RESID 184 (W): C 179.217 179.217 177.582 1.635 RESID 184 (W): CA 65.672 65.672 58.917 6.755 RESID 184 (W): CB 29.073 29.073 30.261 -1.188 RESID 184 (W): H 7.070 7.070 7.616 -0.546 RESID 185 (I): N 121.825 121.825 119.497 2.328 RESID 185 (I): C 178.655 178.655 178.216 0.439 RESID 185 (I): CA 65.272 65.272 64.979 0.293 RESID 185 (I): CB 35.945 35.945 38.007 -2.062 RESID 185 (I): H 8.396 8.396 8.450 -0.054 RESID 186 (Q): N 116.489 116.489 116.819 -0.330 RESID 186 (Q): C 179.035 179.035 175.553 3.482 RESID 186 (Q): CA 57.818 57.818 56.987 0.831 RESID 186 (Q): CB 26.813 26.813 27.015 -0.202 RESID 186 (Q): H 8.374 8.374 7.974 0.400 RESID 187 (E): N 118.764 118.764 118.362 0.402 RESID 187 (E): C 176.458 176.458 176.946 -0.488 RESID 187 (E): CA 57.019 57.019 56.651 0.368 RESID 187 (E): CB 28.411 28.411 31.037 -2.626 RESID 187 (E): H 7.515 7.515 7.747 -0.232 RESID 188 (N): N 116.561 116.561 117.875 -1.314 RESID 188 (N): C 173.620 173.620 174.800 -1.180 RESID 188 (N): CA 52.863 52.863 53.413 -0.550 RESID 188 (N): CB 36.721 36.721 39.003 -2.282 RESID 188 (N): H 7.092 7.092 7.840 -0.748 RESID 189 (G): N 104.897 104.897 104.397 0.500 RESID 189 (G): C 175.658 175.658 173.151 2.507 RESID 189 (G): CA 44.792 44.792 44.491 0.301 RESID 189 (G): H 7.339 7.339 7.418 -0.079 RESID 190 (G): N 108.292 108.292 109.853 -1.561 RESID 190 (G): C 173.021 173.021 174.970 -1.949 RESID 190 (G): CA 43.354 43.354 45.027 -1.673 RESID 190 (G): H 8.462 8.462 9.211 -0.749 RESID 191 (W): N 118.031 118.031 121.311 -3.280 RESID 191 (W): C 178.136 178.136 177.225 0.911 RESID 191 (W): CA 59.416 59.416 60.067 -0.651 RESID 191 (W): CB 28.650 28.650 28.996 -0.346 RESID 191 (W): H 8.673 8.673 8.352 0.321 RESID 192 (D): N 117.298 117.298 119.170 -1.872 RESID 192 (D): C 179.058 179.058 177.835 1.223 RESID 192 (D): CA 56.859 56.859 56.400 0.459 RESID 192 (D): CB 39.279 39.279 39.257 0.022 RESID 192 (D): H 8.846 8.846 7.916 0.930 RESID 193 (T): N 116.061 116.061 113.600 2.461 RESID 193 (T): C 174.979 174.979 176.282 -1.303 RESID 193 (T): CA 65.649 65.649 64.459 1.190 RESID 193 (T): CB 67.327 67.327 68.174 -0.847 RESID 193 (T): H 7.431 7.431 7.515 -0.084 RESID 194 (F): N 121.789 121.789 122.897 -1.108 RESID 194 (F): C 176.418 176.418 177.304 -0.886 RESID 194 (F): CA 61.014 61.014 61.068 -0.054 RESID 194 (F): CB 36.881 36.881 39.274 -2.393 RESID 194 (F): H 6.527 6.527 7.966 -1.439 RESID 195 (V): N 116.988 116.988 118.717 -1.729 RESID 195 (V): C 178.078 178.078 177.913 0.165 RESID 195 (V): CA 65.752 65.752 65.957 -0.205 RESID 195 (V): CB 30.488 30.488 30.602 -0.114 RESID 195 (V): H 7.747 7.747 8.001 -0.254 RESID 196 (E): N 120.171 120.171 119.526 0.645 RESID 196 (E): C 177.976 177.976 177.683 0.293 RESID 196 (E): CA 58.320 58.320 59.401 -1.081 RESID 196 (E): CB 28.673 28.673 29.362 -0.689 RESID 196 (E): H 7.497 7.497 7.767 -0.270 RESID 197 (L): N 117.210 117.210 113.557 3.653 RESID 197 (L): C 178.376 178.376 175.896 2.480 RESID 197 (L): CA 55.900 55.900 54.633 1.267 RESID 197 (L): CB 42.395 42.395 41.308 1.087 RESID 197 (L): H 7.626 7.626 7.206 0.420 RESID 198 (Y): N 115.681 115.681 120.035 -4.354 RESID 198 (Y): C 176.577 176.577 176.134 0.443 RESID 198 (Y): CA 58.377 58.377 58.974 -0.597 RESID 198 (Y): CB 37.521 37.521 40.202 -2.681 RESID 198 (Y): H 8.081 8.081 7.766 0.315 RESID 199 (G): N 108.201 108.201 107.055 1.146 RESID 199 (G): C 173.640 173.640 175.271 -1.631 RESID 199 (G): CA 44.553 44.553 45.557 -1.004 RESID 199 (G): H 8.032 8.032 8.029 0.003 RESID 200 (N): N 118.385 118.385 118.310 0.075 RESID 200 (N): C 175.081 175.081 174.421 0.660 RESID 200 (N): CA 52.784 52.784 52.739 0.045 RESID 200 (N): CB 37.441 37.441 39.316 -1.875 RESID 200 (N): H 8.300 8.300 8.324 -0.024 N HA C CA CB H RESID 6 (Q): 4.480 ----- 0.242 -0.422 1.725 -0.318 RESID 7 (S): 1.029 ----- 0.033 -4.835 -0.851 -0.670 RESID 8 (N): -1.218 ----- 0.067 -2.749 -1.578 0.482 RESID 9 (R): -2.366 ----- -1.434 -1.088 1.048 -0.879 RESID 10 (E): -2.957 ----- 0.578 -3.969 -0.119 -0.394 RESID 11 (L): -0.498 ----- -0.722 -0.777 -1.473 0.189 RESID 12 (V): -1.615 ----- -2.156 0.101 -0.195 -0.128 RESID 13 (V): 0.081 ----- 0.974 -0.195 -2.105 0.082 RESID 14 (D): -1.659 ----- -0.839 0.509 1.053 -0.315 RESID 15 (F): -0.947 ----- 0.525 1.084 -0.662 -0.059 RESID 16 (L): -3.600 ----- -2.869 -0.644 -1.455 0.469 RESID 17 (S): -1.889 ----- 0.558 -0.113 -1.995 0.345 RESID 18 (Y): 1.543 ----- 1.017 -1.723 -2.101 -0.042 RESID 19 (K): 1.812 ----- 1.374 -1.475 -3.746 0.830 RESID 20 (L): -1.341 ----- 2.321 1.202 -2.498 0.525 RESID 21 (S): 5.605 ----- 4.254 2.188 -0.366 0.830 RESID 22 (Q): 1.492 ----- 1.531 0.576 -2.604 0.220 RESID 23 (K): -0.641 ----- 0.428 -3.355 -3.590 -0.947 RESID 24 (G): -5.250 ----- 1.634 -0.658 ----- -0.633 RESID 25 (Y): 4.014 ----- 0.576 2.250 -0.063 0.837 RESID 26 (S): -4.551 ----- -2.008 -1.262 -0.480 0.454 RESID 27 (W): 4.439 ----- -3.083 -0.411 0.151 0.813 RESID 28 (S): -0.590 ----- -2.721 5.888 -0.218 0.326 RESID 29 (Q): 1.021 ----- 0.681 -2.489 -0.819 -0.169 RESID 30 (F): -5.252 ----- 0.075 -2.855 -1.780 -0.513 RESID 87 (A): -0.455 ----- -1.155 -2.242 -1.786 -0.493 RESID 88 (A): -6.974 ----- -0.276 4.278 -1.115 -0.749 RESID 89 (V): -4.472 ----- 0.200 -3.848 -0.601 0.122 RESID 90 (K): 2.348 ----- -3.003 -3.524 -2.703 0.406 RESID 91 (Q): -2.584 ----- -0.945 -0.599 -0.812 0.477 RESID 92 (A): -3.550 ----- -0.305 -0.999 -1.501 0.010 RESID 93 (L): 1.311 ----- -0.062 0.516 0.148 0.218 RESID 94 (R): -2.041 ----- -0.101 -0.074 -1.612 -0.029 RESID 95 (E): -3.396 ----- 0.646 -1.562 -1.255 -0.398 RESID 96 (A): 1.661 ----- 1.231 -0.874 -0.653 0.858 RESID 97 (G): 1.196 ----- 1.854 -1.416 ----- 0.578 RESID 98 (D): -0.171 ----- -0.184 -0.683 -2.425 -0.435 RESID 99 (E): 0.716 ----- 0.319 -5.426 -1.234 0.106 RESID 100 (F): 1.591 ----- 0.832 -3.700 0.669 0.317 RESID 101 (E): -3.705 ----- -1.727 -2.641 -1.244 -0.506 RESID 102 (L): 0.829 ----- ----- -1.270 -0.776 -0.399 RESID 103 (R): -2.434 ----- -0.015 0.818 -0.014 -0.271 RESID 104 (Y): -0.540 ----- -2.391 -0.395 -2.359 0.001 RESID 105 (R): 0.795 ----- 1.372 1.023 -1.369 -1.423 RESID 106 (R): -0.788 ----- 0.948 1.385 -2.722 0.534 RESID 107 (A): -0.120 ----- -0.852 0.463 -0.184 -0.040 RESID 108 (F): 2.161 ----- 0.501 0.373 1.689 0.592 RESID 109 (S): -1.881 ----- 0.804 -1.439 -2.927 -0.420 RESID 110 (D): -3.008 ----- -0.372 -1.599 -2.630 -0.228 RESID 111 (L): 0.914 ----- 0.386 -1.078 -1.111 -0.461 RESID 112 (T): -5.500 ----- -0.177 -1.722 -0.999 0.501 RESID 113 (S): -2.456 ----- -1.490 -1.413 -0.818 -0.148 RESID 114 (Q): -4.492 ----- -2.129 -1.946 -0.546 -0.612 RESID 115 (L): 0.164 ----- -1.329 -1.386 -0.095 -0.870 RESID 116 (H): 3.273 ----- -0.200 -1.107 -0.884 0.274 RESID 117 (I): 8.685 ----- 0.962 -1.228 1.647 0.566 RESID 118 (T): -2.238 ----- ----- -1.945 -5.208 0.079 RESID 120 (G): 1.776 ----- 6.901 -1.240 ----- 0.454 RESID 121 (T): -3.193 ----- 4.402 -0.325 -2.613 -0.325 RESID 122 (A): -3.854 ----- 0.826 -0.940 -2.037 -0.248 RESID 123 (Y): 5.535 ----- -1.280 1.857 -2.515 1.351 RESID 124 (Q): -5.920 ----- -0.267 -0.349 -1.906 0.985 RESID 125 (S): -1.358 ----- 3.392 -0.140 -1.319 -0.353 RESID 126 (F): -10.250 ----- -1.942 0.365 -1.204 -1.331 RESID 127 (E): 0.497 ----- -2.008 -1.695 -0.288 0.716 RESID 128 (Q): -4.788 ----- -0.076 -0.563 -1.424 -0.649 RESID 129 (V): -0.634 ----- -1.100 -1.219 -1.147 -0.865 RESID 130 (V): -0.788 ----- -0.373 -0.931 -1.097 -0.550 RESID 131 (N): -0.136 ----- 1.614 -1.823 -2.282 -0.202 RESID 132 (E): -1.649 ----- 0.672 -0.868 -1.943 -0.320 RESID 133 (L): 1.646 ----- 0.014 -0.594 -1.638 0.065 RESID 134 (F): -4.912 ----- -1.320 -3.906 -0.400 -0.264 RESID 135 (R): 6.023 ----- -0.111 0.475 -2.334 -0.747 RESID 136 (D): 0.488 ----- -1.720 -0.899 -4.804 1.130 RESID 137 (G): -0.475 ----- -1.554 -1.987 ----- -0.904 RESID 138 (V): -4.001 ----- -0.378 0.373 0.898 -0.222 RESID 139 (N): -6.597 ----- -0.572 -0.663 -1.476 -1.302 RESID 140 (W): -8.491 ----- 0.312 0.732 -0.517 -0.876 RESID 141 (G): 1.226 ----- 1.613 0.421 ----- -0.332 RESID 142 (R): -0.701 ----- -0.376 0.552 -0.816 0.454 RESID 143 (I): 0.061 ----- 0.452 1.558 -2.263 -0.183 RESID 144 (V): 2.251 ----- -0.090 0.366 0.116 0.749 RESID 145 (A): -1.573 ----- -1.102 -0.919 -1.275 -0.038 RESID 146 (F): -0.712 ----- 2.295 -0.595 -1.168 -0.396 RESID 147 (F): 2.387 ----- -0.305 -3.073 0.986 -0.597 RESID 148 (S): -1.961 ----- 1.213 0.941 -0.471 0.476 RESID 149 (F): 2.923 ----- -1.787 -2.253 -1.230 0.728 RESID 150 (G): 0.276 ----- 0.263 0.531 ----- 0.063 RESID 151 (G): -2.516 ----- -1.200 0.334 ----- 0.628 RESID 152 (A): 0.433 ----- -1.791 -0.366 -1.374 0.191 RESID 153 (L): -0.888 ----- 1.409 -0.707 -1.027 0.587 RESID 154 (C): 0.369 ----- 0.709 -2.788 -2.161 -0.240 RESID 155 (V): -2.806 ----- -2.815 -0.433 -0.118 0.491 RESID 156 (E): 0.436 ----- -0.995 3.008 -1.424 0.117 RESID 157 (S): -3.071 ----- -0.939 0.001 -2.389 -0.368 RESID 158 (V): -0.468 ----- -3.598 1.432 -1.344 -0.155 RESID 159 (D): 0.995 ----- -0.009 -0.101 -1.083 -0.062 RESID 160 (K): -2.398 ----- -0.749 -0.751 -2.442 -0.006 RESID 161 (E): -4.427 ----- -0.700 -1.345 -3.024 -0.052 RESID 162 (M): 1.803 ----- -0.741 -4.688 -3.476 -0.252 RESID 163 (Q): 1.651 ----- -0.091 0.639 -1.095 0.423 RESID 164 (V): -4.114 ----- -1.767 -2.649 -1.325 -0.198 RESID 165 (L): -2.784 ----- -0.711 -2.407 -2.177 0.022 RESID 166 (V): 1.840 ----- -1.244 1.534 -1.895 -0.915 RESID 167 (S): -5.315 ----- 0.485 -1.562 -1.136 -0.302 RESID 168 (R): 2.848 ----- -2.277 3.394 -2.560 -0.923 RESID 169 (I): -2.825 ----- 0.093 -1.547 -0.753 0.104 RESID 170 (A): -2.023 ----- 0.043 -1.729 -1.004 -0.440 RESID 171 (A): -1.339 ----- 1.225 -0.506 -1.354 -0.548 RESID 172 (W): 2.700 ----- 0.785 -2.753 -1.406 1.316 RESID 173 (M): -2.298 ----- -2.115 0.864 -4.084 0.096 RESID 174 (A): 0.042 ----- -0.655 -0.684 -1.337 -0.235 RESID 175 (T): -0.921 ----- -1.862 -0.847 -0.574 0.707 RESID 176 (Y): 0.273 ----- 1.932 1.606 -0.837 0.373 RESID 177 (L): -1.973 ----- -0.502 -0.181 -0.587 0.008 RESID 178 (N): 0.355 ----- -0.921 -0.476 -0.330 0.303 RESID 179 (D): -3.417 ----- 0.509 -0.717 -2.116 0.399 RESID 180 (H): -4.094 ----- -1.413 -1.704 -2.703 0.193 RESID 181 (L): -4.523 ----- -2.521 -3.744 -0.176 -0.511 RESID 182 (E): 2.656 ----- ----- -0.718 -1.694 -0.232 RESID 184 (W): -1.578 ----- 1.635 6.755 -1.188 -0.546 RESID 185 (I): 2.328 ----- 0.439 0.293 -2.062 -0.054 RESID 186 (Q): -0.330 ----- 3.482 0.831 -0.202 0.400 RESID 187 (E): 0.402 ----- -0.488 0.368 -2.626 -0.232 RESID 188 (N): -1.314 ----- -1.180 -0.550 -2.282 -0.748 RESID 189 (G): 0.500 ----- 2.507 0.301 ----- -0.079 RESID 190 (G): -1.561 ----- -1.949 -1.673 ----- -0.749 RESID 191 (W): -3.280 ----- 0.911 -0.651 -0.346 0.321 RESID 192 (D): -1.872 ----- 1.223 0.459 0.022 0.930 RESID 193 (T): 2.461 ----- -1.303 1.190 -0.847 -0.084 RESID 194 (F): -1.108 ----- -0.886 -0.054 -2.393 -1.439 RESID 195 (V): -1.729 ----- 0.165 -0.205 -0.114 -0.254 RESID 196 (E): 0.645 ----- 0.293 -1.081 -0.689 -0.270 RESID 197 (L): 3.653 ----- 2.480 1.267 1.087 0.420 RESID 198 (Y): -4.354 ----- 0.443 -0.597 -2.681 0.315 RESID 199 (G): 1.146 ----- -1.631 -1.004 ----- 0.003 RESID 200 (N): 0.075 ----- 0.660 0.045 -1.875 -0.024 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 138 Average Difference: 0.855 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.574 ppm Count: 135 Average Difference: 0.104 +/- 1.576 ppm DATA CS_STAT_INFO CA RMS: 1.884 ppm Count: 138 Average Difference: 0.600 +/- 1.793 ppm DATA CS_STAT_INFO CB RMS: 1.752 ppm Count: 128 Average Difference: 1.269 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 138 Average Difference: 0.045 +/- 0.553 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.189 -5.018 RESID 5 (S): C 174.320 174.320 174.714 -0.394 RESID 5 (S): CA 57.898 57.898 58.362 -0.464 RESID 5 (S): CB 62.533 62.533 63.545 -1.012 RESID 5 (S): H 8.224 8.224 8.635 -0.411 RESID 6 (Q): N 122.369 122.369 118.379 3.990 RESID 6 (Q): C 176.418 176.418 176.019 0.399 RESID 6 (Q): CA 55.900 55.900 56.121 -0.221 RESID 6 (Q): CB 28.810 28.810 27.445 1.365 RESID 6 (Q): H 8.337 8.337 8.530 -0.193 RESID 7 (S): N 116.584 116.584 115.417 1.167 RESID 7 (S): C 175.859 175.859 175.797 0.062 RESID 7 (S): CA 56.260 56.260 61.497 -5.237 RESID 7 (S): CB 61.916 61.916 62.791 -0.875 RESID 7 (S): H 8.221 8.221 8.964 -0.743 RESID 8 (N): N 119.373 119.373 120.496 -1.123 RESID 8 (N): C 177.259 177.259 177.129 0.130 RESID 8 (N): CA 53.207 53.207 55.822 -2.615 RESID 8 (N): CB 36.664 36.664 38.449 -1.785 RESID 8 (N): H 8.375 8.375 7.842 0.533 RESID 9 (R): N 119.039 119.039 121.478 -2.439 RESID 9 (R): C 176.977 176.977 178.403 -1.426 RESID 9 (R): CA 58.006 58.006 59.061 -1.055 RESID 9 (R): CB 31.310 31.310 30.238 1.072 RESID 9 (R): H 7.815 7.815 8.513 -0.698 RESID 10 (E): N 117.158 117.158 119.710 -2.552 RESID 10 (E): C 179.475 179.475 178.976 0.499 RESID 10 (E): CA 55.497 55.497 59.429 -3.932 RESID 10 (E): CB 28.993 28.993 29.040 -0.047 RESID 10 (E): H 7.949 7.949 8.466 -0.517 RESID 11 (L): N 119.880 119.880 120.112 -0.232 RESID 11 (L): C 178.096 178.096 178.952 -0.856 RESID 11 (L): CA 57.201 57.201 57.769 -0.568 RESID 11 (L): CB 39.918 39.918 41.259 -1.341 RESID 11 (L): H 7.807 7.807 7.464 0.343 RESID 12 (V): N 117.702 117.702 119.594 -1.892 RESID 12 (V): C 176.377 176.377 178.396 -2.019 RESID 12 (V): CA 67.088 67.088 66.917 0.171 RESID 12 (V): CB 30.968 30.968 31.134 -0.165 RESID 12 (V): H 7.690 7.690 7.702 -0.012 RESID 13 (V): N 116.258 116.258 116.140 0.118 RESID 13 (V): C 178.416 178.416 177.401 1.015 RESID 13 (V): CA 65.912 65.912 66.020 -0.108 RESID 13 (V): CB 28.593 28.593 30.746 -2.153 RESID 13 (V): H 8.225 8.225 8.043 0.182 RESID 14 (D): N 120.362 120.362 122.050 -1.688 RESID 14 (D): C 177.040 177.040 177.940 -0.900 RESID 14 (D): CA 57.978 57.978 57.725 0.253 RESID 14 (D): CB 42.258 42.258 41.183 1.075 RESID 14 (D): H 7.967 7.967 8.206 -0.239 RESID 15 (F): N 119.747 119.747 120.228 -0.481 RESID 15 (F): C 177.876 177.876 177.214 0.662 RESID 15 (F): CA 62.475 62.475 61.011 1.464 RESID 15 (F): CB 38.582 38.582 39.166 -0.584 RESID 15 (F): H 8.308 8.308 8.196 0.112 RESID 16 (L): N 116.203 116.203 119.967 -3.764 RESID 16 (L): C 175.618 175.618 178.439 -2.821 RESID 16 (L): CA 57.578 57.578 58.088 -0.510 RESID 16 (L): CB 40.340 40.340 41.777 -1.437 RESID 16 (L): H 8.718 8.718 8.191 0.527 RESID 17 (S): N 113.607 113.607 115.353 -1.746 RESID 17 (S): C 176.980 176.980 176.450 0.530 RESID 17 (S): CA 62.150 62.150 62.284 -0.134 RESID 17 (S): CB 60.854 60.854 62.823 -1.969 RESID 17 (S): H 8.338 8.338 8.375 -0.037 RESID 18 (Y): N 124.591 124.591 121.806 2.785 RESID 18 (Y): C 177.996 177.996 176.516 1.480 RESID 18 (Y): CA 59.279 59.279 60.620 -1.341 RESID 18 (Y): CB 36.345 36.345 38.462 -2.117 RESID 18 (Y): H 8.228 8.228 7.833 0.395 RESID 19 (K): N 119.761 119.761 118.309 1.452 RESID 19 (K): C 179.841 179.841 178.377 1.464 RESID 19 (K): CA 56.083 56.083 57.010 -0.927 RESID 19 (K): CB 28.650 28.650 32.734 -4.084 RESID 19 (K): H 8.230 8.230 7.330 0.900 RESID 20 (L): N 118.077 118.077 120.361 -2.284 RESID 20 (L): C 179.654 179.654 177.689 1.965 RESID 20 (L): CA 57.978 57.978 57.160 0.818 RESID 20 (L): CB 39.438 39.438 42.029 -2.591 RESID 20 (L): H 8.534 8.534 8.173 0.361 RESID 21 (S): N 117.073 117.073 111.809 5.264 RESID 21 (S): C 178.204 178.204 174.273 3.931 RESID 21 (S): CA 60.375 60.375 58.686 1.689 RESID 21 (S): CB 61.836 61.836 62.253 -0.417 RESID 21 (S): H 8.239 8.239 7.500 0.739 RESID 22 (Q): N 122.767 122.767 121.326 1.441 RESID 22 (Q): C 176.997 176.997 175.421 1.576 RESID 22 (Q): CA 57.578 57.578 57.307 0.271 RESID 22 (Q): CB 27.132 27.132 29.554 -2.422 RESID 22 (Q): H 7.632 7.632 7.557 0.075 RESID 23 (K): N 116.016 116.016 116.586 -0.570 RESID 23 (K): C 175.419 175.419 174.759 0.660 RESID 23 (K): CA 52.943 52.943 56.260 -3.317 RESID 23 (K): CB 31.048 31.048 33.966 -2.918 RESID 23 (K): H 7.167 7.167 8.263 -1.096 RESID 24 (G): N 105.329 105.329 109.401 -4.072 RESID 24 (G): C 173.680 173.680 172.482 1.198 RESID 24 (G): CA 44.313 44.313 45.038 -0.725 RESID 24 (G): H 7.504 7.504 8.098 -0.594 RESID 25 (Y): N 119.528 119.528 116.387 3.141 RESID 25 (Y): C 174.779 174.779 174.473 0.306 RESID 25 (Y): CA 57.761 57.761 55.821 1.940 RESID 25 (Y): CB 39.301 39.301 38.581 0.720 RESID 25 (Y): H 7.817 7.817 7.133 0.684 RESID 26 (S): N 115.815 115.815 121.828 -6.013 RESID 26 (S): C 173.860 173.860 176.270 -2.410 RESID 26 (S): CA 56.083 56.083 57.505 -1.422 RESID 26 (S): CB 63.275 63.275 63.656 -0.381 RESID 26 (S): H 8.475 8.475 8.128 0.347 RESID 27 (W): N 126.476 126.476 122.092 4.384 RESID 27 (W): C 174.141 174.141 177.458 -3.317 RESID 27 (W): CA 58.400 58.400 58.855 -0.455 RESID 27 (W): CB 29.210 29.210 29.059 0.151 RESID 27 (W): H 8.720 8.720 7.730 0.990 RESID 28 (S): N 114.011 114.011 114.696 -0.685 RESID 28 (S): C 172.859 172.859 175.654 -2.795 RESID 28 (S): CA 66.186 66.186 60.454 5.732 RESID 28 (S): CB 61.996 61.996 62.360 -0.364 RESID 28 (S): H 8.034 8.034 7.897 0.137 RESID 29 (Q): N 120.138 120.138 119.838 0.300 RESID 29 (Q): C 177.250 177.250 176.484 0.766 RESID 29 (Q): CA 55.170 55.170 57.804 -2.634 RESID 29 (Q): CB 28.339 28.339 29.032 -0.693 RESID 29 (Q): H 7.323 7.323 7.631 -0.308 RESID 30 (F): N 113.775 113.775 118.383 -4.608 RESID 30 (F): C 176.814 176.814 176.483 0.331 RESID 30 (F): CA 56.163 56.163 59.505 -3.342 RESID 30 (F): CB 37.840 37.840 40.195 -2.355 RESID 30 (F): H 6.778 6.778 7.738 -0.960 RESID 87 (A): N 124.732 124.732 125.001 -0.269 RESID 87 (A): C 175.941 175.941 177.012 -1.071 RESID 87 (A): CA 49.850 49.850 52.222 -2.372 RESID 87 (A): CB 17.566 17.566 19.314 -1.748 RESID 87 (A): H 8.079 8.079 8.745 -0.666 RESID 88 (A): N 121.664 121.664 119.880 1.784 RESID 88 (A): C 177.523 177.523 177.993 -0.470 RESID 88 (A): CA 56.151 56.151 52.476 3.675 RESID 88 (A): CB 17.463 17.463 17.278 0.185 RESID 88 (A): H 7.951 7.951 7.547 0.404 RESID 89 (V): N 119.415 119.415 119.141 0.274 RESID 89 (V): C 176.857 176.857 176.706 0.151 RESID 89 (V): CA 61.836 61.836 66.313 -4.477 RESID 89 (V): CB 31.071 31.071 31.432 -0.361 RESID 89 (V): H 8.161 8.161 8.259 -0.098 RESID 90 (K): N 121.221 121.221 118.950 2.271 RESID 90 (K): C 175.559 175.559 178.488 -2.929 RESID 90 (K): CA 56.083 56.083 59.265 -3.182 RESID 90 (K): CB 28.913 28.913 31.641 -2.728 RESID 90 (K): H 8.529 8.529 8.349 0.180 RESID 91 (Q): N 115.879 115.879 119.052 -3.173 RESID 91 (Q): C 176.950 176.950 178.078 -1.128 RESID 91 (Q): CA 57.921 57.921 58.497 -0.576 RESID 91 (Q): CB 27.235 27.235 28.014 -0.779 RESID 91 (Q): H 7.973 7.973 7.837 0.136 RESID 92 (A): N 119.538 119.538 123.056 -3.518 RESID 92 (A): C 179.537 179.537 179.883 -0.346 RESID 92 (A): CA 54.245 54.245 55.318 -1.073 RESID 92 (A): CB 16.767 16.767 18.318 -1.551 RESID 92 (A): H 7.661 7.661 8.512 -0.851 RESID 93 (L): N 120.236 120.236 118.670 1.566 RESID 93 (L): C 179.075 179.075 179.185 -0.110 RESID 93 (L): CA 57.787 57.787 57.340 0.447 RESID 93 (L): CB 40.557 40.557 40.529 0.028 RESID 93 (L): H 8.544 8.544 8.296 0.248 RESID 94 (R): N 118.361 118.361 120.451 -2.090 RESID 94 (R): C 178.396 178.396 178.452 -0.056 RESID 94 (R): CA 59.736 59.736 59.661 0.075 RESID 94 (R): CB 28.091 28.091 29.675 -1.584 RESID 94 (R): H 8.057 8.057 7.842 0.215 RESID 95 (E): N 115.851 115.851 119.365 -3.514 RESID 95 (E): C 179.794 179.794 179.178 0.616 RESID 95 (E): CA 58.217 58.217 59.752 -1.535 RESID 95 (E): CB 28.091 28.091 29.347 -1.256 RESID 95 (E): H 7.737 7.737 8.126 -0.389 RESID 96 (A): N 122.958 122.958 121.058 1.900 RESID 96 (A): C 181.313 181.313 180.022 1.291 RESID 96 (A): CA 54.302 54.302 55.021 -0.719 RESID 96 (A): CB 17.703 17.703 18.319 -0.616 RESID 96 (A): H 8.824 8.824 7.969 0.855 RESID 97 (G): N 108.363 108.363 107.553 0.810 RESID 97 (G): C 178.177 178.177 176.360 1.817 RESID 97 (G): CA 45.991 45.991 47.485 -1.494 RESID 97 (G): H 9.088 9.088 8.393 0.695 RESID 98 (D): N 122.197 122.197 122.480 -0.283 RESID 98 (D): C 178.715 178.715 178.973 -0.258 RESID 98 (D): CA 57.019 57.019 57.787 -0.768 RESID 98 (D): CB 38.479 38.479 40.748 -2.269 RESID 98 (D): H 8.102 8.102 8.643 -0.541 RESID 99 (E): N 120.103 120.103 119.368 0.735 RESID 99 (E): C 179.513 179.513 179.153 0.360 RESID 99 (E): CA 53.752 53.752 59.234 -5.482 RESID 99 (E): CB 28.491 28.491 29.741 -1.250 RESID 99 (E): H 8.115 8.115 8.001 0.114 RESID 100 (F): N 120.218 120.218 118.251 1.967 RESID 100 (F): C 178.618 178.618 177.718 0.900 RESID 100 (F): CA 57.460 57.460 60.545 -3.085 RESID 100 (F): CB 40.336 40.336 39.718 0.619 RESID 100 (F): H 8.535 8.535 8.129 0.406 RESID 101 (E): N 117.531 117.531 121.455 -3.924 RESID 101 (E): C 177.339 177.339 179.090 -1.751 RESID 101 (E): CA 57.601 57.601 60.296 -2.695 RESID 101 (E): CB 28.593 28.593 29.847 -1.254 RESID 101 (E): H 8.032 8.032 8.611 -0.579 RESID 102 (L): N 116.641 116.641 116.006 0.635 RESID 102 (L): CA 56.588 56.588 57.956 -1.368 RESID 102 (L): CB 40.773 40.773 41.541 -0.768 RESID 102 (L): H 7.369 7.369 7.856 -0.487 RESID 103 (R): N 115.854 115.854 118.615 -2.761 RESID 103 (R): C 177.605 177.605 178.170 -0.565 RESID 103 (R): CA 58.987 58.987 58.372 0.615 RESID 103 (R): CB 31.150 31.150 31.260 -0.110 RESID 103 (R): H 7.472 7.472 7.757 -0.285 RESID 104 (Y): N 119.078 119.078 119.645 -0.567 RESID 104 (Y): C 174.962 174.962 177.516 -2.554 RESID 104 (Y): CA 60.841 60.841 61.304 -0.463 RESID 104 (Y): CB 36.628 36.628 38.723 -2.095 RESID 104 (Y): H 7.904 7.904 8.067 -0.163 RESID 105 (R): N 119.378 119.378 118.414 0.964 RESID 105 (R): C 178.395 178.395 177.054 1.341 RESID 105 (R): CA 57.921 57.921 56.861 1.060 RESID 105 (R): CB 27.794 27.794 29.234 -1.440 RESID 105 (R): H 7.195 7.195 8.553 -1.358 RESID 106 (R): N 118.875 118.875 119.614 -0.739 RESID 106 (R): C 177.257 177.257 175.941 1.316 RESID 106 (R): CA 56.915 56.915 55.369 1.546 RESID 106 (R): CB 27.554 27.554 30.377 -2.823 RESID 106 (R): H 8.452 8.452 7.852 0.600 RESID 107 (A): N 121.864 121.864 122.473 -0.609 RESID 107 (A): C 175.701 175.701 177.914 -2.213 RESID 107 (A): CA 54.644 54.644 54.233 0.410 RESID 107 (A): CB 17.063 17.063 16.784 0.279 RESID 107 (A): H 7.839 7.839 7.766 0.073 RESID 108 (F): N 121.984 121.984 121.369 0.615 RESID 108 (F): C 174.982 174.982 174.783 0.199 RESID 108 (F): CA 57.042 57.042 58.168 -1.126 RESID 108 (F): CB 39.838 39.838 37.508 2.330 RESID 108 (F): H 8.392 8.392 8.028 0.364 RESID 109 (S): N 114.585 114.585 117.016 -2.431 RESID 109 (S): C 175.421 175.421 174.204 1.217 RESID 109 (S): CA 55.044 55.044 56.959 -1.915 RESID 109 (S): CB 63.241 63.241 65.470 -2.229 RESID 109 (S): H 7.810 7.810 7.870 -0.060 RESID 110 (D): N 119.725 119.725 122.278 -2.553 RESID 110 (D): C 178.196 178.196 178.223 -0.027 RESID 110 (D): CA 55.980 55.980 57.201 -1.221 RESID 110 (D): CB 37.840 37.840 40.568 -2.728 RESID 110 (D): H 8.380 8.380 8.575 -0.195 RESID 111 (L): N 120.827 120.827 120.014 0.813 RESID 111 (L): C 178.804 178.804 178.508 0.296 RESID 111 (L): CA 57.099 57.099 58.291 -1.192 RESID 111 (L): CB 40.797 40.797 41.874 -1.077 RESID 111 (L): H 7.783 7.783 8.274 -0.491 RESID 112 (T): N 109.101 109.101 110.570 -1.469 RESID 112 (T): C 177.157 177.157 176.657 0.500 RESID 112 (T): CA 64.690 64.690 65.551 -0.861 RESID 112 (T): CB 67.407 67.407 68.420 -1.013 RESID 112 (T): H 8.331 8.331 8.007 0.324 RESID 113 (S): N 115.811 115.811 117.160 -1.349 RESID 113 (S): C 175.319 175.319 176.073 -0.754 RESID 113 (S): CA 59.736 59.736 60.627 -0.891 RESID 113 (S): CB 62.213 62.213 63.279 -1.067 RESID 113 (S): H 7.645 7.645 7.812 -0.167 RESID 114 (Q): N 118.421 118.421 121.774 -3.353 RESID 114 (Q): C 175.978 175.978 177.627 -1.649 RESID 114 (Q): CA 56.459 56.459 58.153 -1.694 RESID 114 (Q): CB 28.011 28.011 28.701 -0.691 RESID 114 (Q): H 7.614 7.614 8.161 -0.547 RESID 115 (L): N 118.236 118.236 118.581 -0.345 RESID 115 (L): C 176.198 176.198 177.429 -1.231 RESID 115 (L): CA 54.804 54.804 56.426 -1.622 RESID 115 (L): CB 42.555 42.555 42.537 0.018 RESID 115 (L): H 7.383 7.383 8.193 -0.810 RESID 116 (H): N 119.694 119.694 116.358 3.336 RESID 116 (H): C 174.122 174.122 174.191 -0.069 RESID 116 (H): CA 56.379 56.379 56.762 -0.383 RESID 116 (H): CB 28.251 28.251 29.217 -0.966 RESID 116 (H): H 8.158 8.158 7.715 0.443 RESID 117 (I): N 122.347 122.347 114.740 7.607 RESID 117 (I): C 176.377 176.377 175.392 0.985 RESID 117 (I): CA 60.717 60.717 61.976 -1.259 RESID 117 (I): CB 37.224 37.224 35.714 1.510 RESID 117 (I): H 8.658 8.658 8.228 0.430 RESID 118 (T): N 115.798 115.798 117.910 -2.112 RESID 118 (T): CA 57.921 57.921 59.788 -1.867 RESID 118 (T): CB 63.434 63.434 68.780 -5.346 RESID 118 (T): H 8.227 8.227 8.044 0.183 RESID 120 (G): N 109.574 109.574 107.009 2.565 RESID 120 (G): C 180.495 180.495 173.476 7.019 RESID 120 (G): CA 44.393 44.393 45.652 -1.259 RESID 120 (G): H 8.429 8.429 8.137 0.292 RESID 121 (T): N 113.419 113.419 116.196 -2.777 RESID 121 (T): C 178.096 178.096 173.657 4.439 RESID 121 (T): CA 62.041 62.041 62.063 -0.022 RESID 121 (T): CB 63.994 63.994 66.649 -2.655 RESID 121 (T): H 7.774 7.774 8.002 -0.228 RESID 122 (A): N 121.876 121.876 125.367 -3.491 RESID 122 (A): C 177.397 177.397 176.762 0.635 RESID 122 (A): CA 52.624 52.624 53.429 -0.805 RESID 122 (A): CB 18.525 18.525 20.773 -2.248 RESID 122 (A): H 7.944 7.944 8.188 -0.244 RESID 123 (Y): N 120.931 120.931 115.688 5.243 RESID 123 (Y): C 176.060 176.060 177.376 -1.316 RESID 123 (Y): CA 60.055 60.055 58.747 1.308 RESID 123 (Y): CB 36.482 36.482 38.401 -1.919 RESID 123 (Y): H 8.748 8.748 7.249 1.499 RESID 124 (Q): N 115.002 115.002 121.276 -6.274 RESID 124 (Q): C 178.098 178.098 178.405 -0.307 RESID 124 (Q): CA 58.640 58.640 59.233 -0.593 RESID 124 (Q): CB 26.516 26.516 28.550 -2.034 RESID 124 (Q): H 8.454 8.454 7.556 0.898 RESID 125 (S): N 114.135 114.135 115.871 -1.736 RESID 125 (S): C 179.557 179.557 176.213 3.344 RESID 125 (S): CA 61.357 61.357 61.480 -0.123 RESID 125 (S): CB 61.357 61.357 62.858 -1.500 RESID 125 (S): H 7.283 7.283 7.837 -0.554 RESID 126 (F): N 113.327 113.327 123.646 -10.319 RESID 126 (F): C 174.879 174.879 176.838 -1.959 RESID 126 (F): CA 61.117 61.117 60.442 0.675 RESID 126 (F): CB 37.703 37.703 39.321 -1.618 RESID 126 (F): H 6.606 6.606 7.427 -0.821 RESID 127 (E): N 119.398 119.398 119.239 0.159 RESID 127 (E): C 176.857 176.857 178.551 -1.694 RESID 127 (E): CA 58.058 58.058 59.667 -1.609 RESID 127 (E): CB 28.890 28.890 29.368 -0.478 RESID 127 (E): H 8.546 8.546 7.883 0.663 RESID 128 (Q): N 114.754 114.754 119.250 -4.496 RESID 128 (Q): C 178.356 178.356 178.611 -0.255 RESID 128 (Q): CA 58.080 58.080 58.557 -0.477 RESID 128 (Q): CB 26.995 26.995 28.419 -1.423 RESID 128 (Q): H 7.525 7.525 8.150 -0.625 RESID 129 (V): N 118.194 118.194 119.590 -1.396 RESID 129 (V): C 177.756 177.756 178.305 -0.549 RESID 129 (V): CA 65.090 65.090 66.403 -1.313 RESID 129 (V): CB 30.249 30.249 31.351 -1.102 RESID 129 (V): H 7.036 7.036 7.706 -0.670 RESID 130 (V): N 119.459 119.459 119.257 0.202 RESID 130 (V): C 177.714 177.714 177.928 -0.214 RESID 130 (V): CA 65.409 65.409 66.319 -0.910 RESID 130 (V): CB 29.472 29.472 30.549 -1.077 RESID 130 (V): H 7.831 7.831 8.060 -0.229 RESID 131 (N): N 117.212 117.212 117.509 -0.297 RESID 131 (N): C 178.775 178.775 177.388 1.387 RESID 131 (N): CA 54.644 54.644 56.785 -2.140 RESID 131 (N): CB 36.265 36.265 38.513 -2.248 RESID 131 (N): H 8.374 8.374 8.585 -0.211 RESID 132 (E): N 118.393 118.393 119.478 -1.085 RESID 132 (E): C 179.097 179.097 178.890 0.207 RESID 132 (E): CA 57.978 57.978 58.845 -0.867 RESID 132 (E): CB 27.372 27.372 29.361 -1.989 RESID 132 (E): H 7.226 7.226 7.626 -0.400 RESID 133 (L): N 120.835 120.835 120.348 0.487 RESID 133 (L): C 178.016 178.016 177.784 0.232 RESID 133 (L): CA 56.802 56.802 57.471 -0.669 RESID 133 (L): CB 39.781 39.781 41.995 -2.214 RESID 133 (L): H 7.467 7.467 7.584 -0.117 RESID 134 (F): N 112.847 112.847 118.285 -5.438 RESID 134 (F): C 176.258 176.258 177.219 -0.961 RESID 134 (F): CA 56.539 56.539 60.577 -4.038 RESID 134 (F): CB 37.863 37.863 38.779 -0.916 RESID 134 (F): H 6.926 6.926 7.864 -0.938 RESID 135 (R): N 123.664 123.664 117.547 6.117 RESID 135 (R): C 176.957 176.957 176.005 0.952 RESID 135 (R): CA 58.937 58.937 57.656 1.281 RESID 135 (R): CB 28.011 28.011 30.283 -2.272 RESID 135 (R): H 7.144 7.144 7.872 -0.728 RESID 136 (D): N 116.448 116.448 116.142 0.306 RESID 136 (D): C 175.339 175.339 176.673 -1.334 RESID 136 (D): CA 53.343 53.343 54.446 -1.103 RESID 136 (D): CB 39.598 39.598 44.520 -4.922 RESID 136 (D): H 8.607 8.607 7.529 1.078 RESID 137 (G): N 108.506 108.506 109.309 -0.803 RESID 137 (G): C 172.324 172.324 173.633 -1.309 RESID 137 (G): CA 42.795 42.795 44.606 -1.811 RESID 137 (G): H 7.468 7.468 8.271 -0.803 RESID 138 (V): N 120.519 120.519 124.067 -3.548 RESID 138 (V): C 174.160 174.160 174.750 -0.590 RESID 138 (V): CA 61.893 61.893 61.754 0.139 RESID 138 (V): CB 30.808 30.808 29.655 1.153 RESID 138 (V): H 8.181 8.181 8.305 -0.124 RESID 139 (N): N 115.573 115.573 123.450 -7.877 RESID 139 (N): C 174.959 174.959 175.323 -0.364 RESID 139 (N): CA 51.025 51.025 51.608 -0.583 RESID 139 (N): CB 38.639 38.639 39.937 -1.298 RESID 139 (N): H 6.261 6.261 7.571 -1.310 RESID 140 (W): N 118.231 118.231 126.096 -7.865 RESID 140 (W): C 177.976 177.976 176.934 1.042 RESID 140 (W): CA 60.135 60.135 58.285 1.850 RESID 140 (W): CB 29.609 29.609 29.673 -0.064 RESID 140 (W): H 8.413 8.413 8.744 -0.331 RESID 141 (G): N 106.238 106.238 106.778 -0.540 RESID 141 (G): C 177.297 177.297 174.999 2.298 RESID 141 (G): CA 46.471 46.471 45.623 0.848 RESID 141 (G): H 8.494 8.494 8.900 -0.406 RESID 142 (R): N 121.156 121.156 122.113 -0.957 RESID 142 (R): C 177.457 177.457 177.961 -0.504 RESID 142 (R): CA 57.498 57.498 57.894 -0.396 RESID 142 (R): CB 29.609 29.609 30.528 -0.919 RESID 142 (R): H 8.104 8.104 8.134 -0.030 RESID 143 (I): N 120.888 120.888 119.984 0.904 RESID 143 (I): C 177.756 177.756 176.887 0.869 RESID 143 (I): CA 65.889 65.889 63.865 2.024 RESID 143 (I): CB 35.603 35.603 37.773 -2.170 RESID 143 (I): H 7.696 7.696 7.824 -0.128 RESID 144 (V): N 120.958 120.958 118.778 2.180 RESID 144 (V): C 177.557 177.557 177.642 -0.085 RESID 144 (V): CA 67.088 67.088 66.242 0.846 RESID 144 (V): CB 30.089 30.089 30.198 -0.109 RESID 144 (V): H 8.229 8.229 7.309 0.920 RESID 145 (A): N 121.229 121.229 122.801 -1.572 RESID 145 (A): C 177.999 177.999 178.985 -0.986 RESID 145 (A): CA 54.062 54.062 55.013 -0.951 RESID 145 (A): CB 16.983 16.983 18.227 -1.244 RESID 145 (A): H 7.579 7.579 7.536 0.043 RESID 146 (F): N 119.338 119.338 120.053 -0.715 RESID 146 (F): C 179.432 179.432 177.157 2.275 RESID 146 (F): CA 61.169 61.169 61.931 -0.762 RESID 146 (F): CB 37.863 37.863 39.025 -1.162 RESID 146 (F): H 7.985 7.985 8.101 -0.116 RESID 147 (F): N 119.900 119.900 117.328 2.572 RESID 147 (F): C 177.399 177.399 177.865 -0.466 RESID 147 (F): CA 59.119 59.119 61.107 -1.988 RESID 147 (F): CB 39.438 39.438 38.027 1.411 RESID 147 (F): H 7.824 7.824 8.217 -0.393 RESID 148 (S): N 114.725 114.725 116.892 -2.167 RESID 148 (S): C 177.357 177.357 176.294 1.063 RESID 148 (S): CA 63.115 63.115 62.227 0.888 RESID 148 (S): CB 61.893 61.893 62.284 -0.391 RESID 148 (S): H 8.423 8.423 8.146 0.277 RESID 149 (F): N 124.361 124.361 121.357 3.004 RESID 149 (F): C 176.338 176.338 178.141 -1.803 RESID 149 (F): CA 59.336 59.336 61.548 -2.212 RESID 149 (F): CB 37.281 37.281 38.466 -1.185 RESID 149 (F): H 9.097 9.097 8.458 0.639 RESID 150 (G): N 105.935 105.935 106.180 -0.245 RESID 150 (G): C 176.398 176.398 176.263 0.135 RESID 150 (G): CA 47.030 47.030 46.812 0.218 RESID 150 (G): H 7.937 7.937 7.931 0.006 RESID 151 (G): N 107.449 107.449 110.170 -2.721 RESID 151 (G): C 174.300 174.300 175.945 -1.645 RESID 151 (G): CA 46.950 46.950 46.693 0.257 RESID 151 (G): H 8.803 8.803 8.528 0.275 RESID 152 (A): N 124.384 124.384 125.149 -0.765 RESID 152 (A): C 177.636 177.636 179.349 -1.713 RESID 152 (A): CA 54.142 54.142 54.784 -0.642 RESID 152 (A): CB 17.063 17.063 18.435 -1.372 RESID 152 (A): H 8.232 8.232 8.322 -0.090 RESID 153 (L): N 118.871 118.871 120.045 -1.174 RESID 153 (L): C 179.937 179.937 178.698 1.239 RESID 153 (L): CA 56.588 56.588 57.582 -0.994 RESID 153 (L): CB 40.660 40.660 41.709 -1.049 RESID 153 (L): H 8.159 8.159 8.036 0.123 RESID 154 (C): N 118.554 118.554 118.959 -0.405 RESID 154 (C): C 177.332 177.332 176.956 0.376 RESID 154 (C): CA 60.296 60.296 62.884 -2.588 RESID 154 (C): CB 25.237 25.237 26.171 -0.934 RESID 154 (C): H 8.049 8.049 8.577 -0.528 RESID 155 (V): N 118.474 118.474 121.993 -3.519 RESID 155 (V): C 175.723 175.723 178.454 -2.731 RESID 155 (V): CA 66.129 66.129 66.993 -0.864 RESID 155 (V): CB 30.728 30.728 30.800 -0.073 RESID 155 (V): H 8.016 8.016 7.505 0.511 RESID 156 (E): N 119.114 119.114 118.683 0.431 RESID 156 (E): C 178.036 178.036 179.061 -1.025 RESID 156 (E): CA 61.278 61.278 58.262 3.016 RESID 156 (E): CB 27.452 27.452 28.915 -1.463 RESID 156 (E): H 8.025 8.025 7.967 0.058 RESID 157 (S): N 113.391 113.391 116.356 -2.965 RESID 157 (S): C 175.299 175.299 176.241 -0.942 RESID 157 (S): CA 62.373 62.373 62.295 0.078 RESID 157 (S): CB 60.854 60.854 63.295 -2.441 RESID 157 (S): H 7.629 7.629 7.964 -0.335 RESID 158 (V): N 120.493 120.493 121.264 -0.771 RESID 158 (V): C 173.977 173.977 177.528 -3.551 RESID 158 (V): CA 65.729 65.729 64.470 1.259 RESID 158 (V): CB 29.609 29.609 31.006 -1.397 RESID 158 (V): H 7.374 7.374 7.554 -0.180 RESID 159 (D): N 123.215 123.215 121.859 1.356 RESID 159 (D): C 177.696 177.696 177.619 0.077 RESID 159 (D): CA 56.619 56.619 56.664 -0.045 RESID 159 (D): CB 39.918 39.918 40.991 -1.073 RESID 159 (D): H 8.309 8.309 8.451 -0.142 RESID 160 (K): N 115.648 115.648 118.019 -2.371 RESID 160 (K): C 174.839 174.839 175.551 -0.712 RESID 160 (K): CA 55.101 55.101 55.755 -0.654 RESID 160 (K): CB 30.488 30.488 33.033 -2.546 RESID 160 (K): H 7.541 7.541 7.489 0.052 RESID 161 (E): N 113.911 113.911 117.824 -3.913 RESID 161 (E): C 175.781 175.781 176.711 -0.930 RESID 161 (E): CA 56.779 56.779 58.247 -1.468 RESID 161 (E): CB 25.054 25.054 28.088 -3.034 RESID 161 (E): H 7.842 7.842 8.002 -0.160 RESID 162 (M): N 118.882 118.882 116.363 2.519 RESID 162 (M): C 176.597 176.597 177.382 -0.785 RESID 162 (M): CA 52.646 52.646 57.655 -5.009 RESID 162 (M): CB 30.488 30.488 33.688 -3.200 RESID 162 (M): H 8.420 8.420 8.516 -0.096 RESID 163 (Q): N 119.366 119.366 117.401 1.965 RESID 163 (Q): C 177.397 177.397 176.888 0.509 RESID 163 (Q): CA 59.176 59.176 58.465 0.710 RESID 163 (Q): CB 26.093 26.093 27.115 -1.022 RESID 163 (Q): H 8.615 8.615 8.114 0.501 RESID 164 (V): N 116.957 116.957 120.520 -3.563 RESID 164 (V): C 175.459 175.459 177.557 -2.098 RESID 164 (V): CA 62.852 62.852 65.746 -2.894 RESID 164 (V): CB 30.089 30.089 31.371 -1.282 RESID 164 (V): H 7.938 7.938 8.004 -0.066 RESID 165 (L): N 117.124 117.124 119.338 -2.214 RESID 165 (L): C 177.714 177.714 178.351 -0.637 RESID 165 (L): CA 55.683 55.683 58.067 -2.384 RESID 165 (L): CB 39.678 39.678 41.851 -2.173 RESID 165 (L): H 7.741 7.741 7.689 0.052 RESID 166 (V): N 119.434 119.434 118.444 0.990 RESID 166 (V): C 176.817 176.817 178.104 -1.287 RESID 166 (V): CA 66.848 66.848 65.563 1.285 RESID 166 (V): CB 29.370 29.370 31.118 -1.748 RESID 166 (V): H 7.342 7.342 7.921 -0.579 RESID 167 (S): N 110.775 110.775 115.657 -4.882 RESID 167 (S): C 176.737 176.737 176.638 0.099 RESID 167 (S): CA 60.215 60.215 61.962 -1.747 RESID 167 (S): CB 61.654 61.654 62.640 -0.986 RESID 167 (S): H 8.099 8.099 8.625 -0.526 RESID 168 (R): N 122.916 122.916 120.309 2.607 RESID 168 (R): C 175.439 175.439 177.954 -2.515 RESID 168 (R): CA 60.615 60.615 56.946 3.669 RESID 168 (R): CB 28.011 28.011 30.283 -2.272 RESID 168 (R): H 6.596 6.596 7.615 -1.019 RESID 169 (I): N 118.335 118.335 121.363 -3.028 RESID 169 (I): C 177.779 177.779 177.731 0.048 RESID 169 (I): CA 64.131 64.131 65.754 -1.623 RESID 169 (I): CB 36.961 36.961 37.744 -0.783 RESID 169 (I): H 7.928 7.928 8.114 -0.186 RESID 170 (A): N 119.271 119.271 121.102 -1.831 RESID 170 (A): C 179.195 179.195 179.099 0.096 RESID 170 (A): CA 53.902 53.902 55.531 -1.629 RESID 170 (A): CB 16.824 16.824 17.850 -1.026 RESID 170 (A): H 7.672 7.672 8.272 -0.600 RESID 171 (A): N 120.393 120.393 121.995 -1.602 RESID 171 (A): C 180.833 180.833 179.570 1.263 RESID 171 (A): CA 54.142 54.142 54.618 -0.476 RESID 171 (A): CB 16.504 16.504 17.801 -1.297 RESID 171 (A): H 7.258 7.258 7.495 -0.237 RESID 172 (W): N 121.501 121.501 118.786 2.715 RESID 172 (W): C 179.350 179.350 178.384 0.966 RESID 172 (W): CA 57.019 57.019 59.283 -2.264 RESID 172 (W): CB 27.292 27.292 28.617 -1.325 RESID 172 (W): H 8.936 8.936 8.009 0.927 RESID 173 (M): N 117.211 117.211 119.653 -2.442 RESID 173 (M): C 176.158 176.158 178.215 -2.057 RESID 173 (M): CA 60.238 60.238 59.378 0.860 RESID 173 (M): CB 28.833 28.833 32.925 -4.092 RESID 173 (M): H 8.885 8.885 8.545 0.340 RESID 174 (A): N 120.901 120.901 120.632 0.269 RESID 174 (A): C 178.875 178.875 179.587 -0.712 RESID 174 (A): CA 54.861 54.861 55.592 -0.731 RESID 174 (A): CB 16.687 16.687 18.020 -1.333 RESID 174 (A): H 8.206 8.206 8.441 -0.235 RESID 175 (T): N 116.591 116.591 117.153 -0.562 RESID 175 (T): C 174.782 174.782 176.814 -2.032 RESID 175 (T): CA 66.209 66.209 66.888 -0.679 RESID 175 (T): CB 68.046 68.046 68.667 -0.621 RESID 175 (T): H 8.530 8.530 7.897 0.633 RESID 176 (Y): N 123.375 123.375 122.950 0.425 RESID 176 (Y): C 179.255 179.255 177.150 2.105 RESID 176 (Y): CA 62.373 62.373 59.565 2.808 RESID 176 (Y): CB 37.863 37.863 38.678 -0.816 RESID 176 (Y): H 8.822 8.822 8.312 0.510 RESID 177 (L): N 119.511 119.511 121.898 -2.387 RESID 177 (L): C 177.979 177.979 178.303 -0.324 RESID 177 (L): CA 58.457 58.457 58.345 0.112 RESID 177 (L): CB 41.276 41.276 41.919 -0.643 RESID 177 (L): H 8.759 8.759 8.721 0.038 RESID 178 (N): N 117.233 117.233 116.578 0.655 RESID 178 (N): C 176.021 176.021 176.671 -0.650 RESID 178 (N): CA 55.843 55.843 55.941 -0.098 RESID 178 (N): CB 38.103 38.103 38.441 -0.338 RESID 178 (N): H 8.333 8.333 7.953 0.380 RESID 179 (D): N 115.264 115.264 119.128 -3.864 RESID 179 (D): C 177.557 177.557 176.805 0.752 RESID 179 (D): CA 55.900 55.900 56.959 -1.059 RESID 179 (D): CB 39.279 39.279 41.501 -2.222 RESID 179 (D): H 8.451 8.451 7.831 0.620 RESID 180 (H): N 111.728 111.728 115.607 -3.879 RESID 180 (H): C 175.479 175.479 176.990 -1.511 RESID 180 (H): CA 55.421 55.421 56.540 -1.119 RESID 180 (H): CB 29.609 29.609 32.686 -3.077 RESID 180 (H): H 8.073 8.073 7.656 0.417 RESID 181 (L): N 116.833 116.833 121.931 -5.098 RESID 181 (L): C 176.160 176.160 178.478 -2.318 RESID 181 (L): CA 55.021 55.021 58.887 -3.866 RESID 181 (L): CB 41.756 41.756 41.808 -0.052 RESID 181 (L): H 7.183 7.183 7.561 -0.378 RESID 182 (E): N 121.364 121.364 118.537 2.827 RESID 182 (E): CA 61.014 61.014 61.670 -0.656 RESID 182 (E): CB 25.956 25.956 27.668 -1.712 RESID 182 (E): H 8.596 8.596 8.751 -0.155 RESID 184 (W): N 117.804 117.804 120.075 -2.271 RESID 184 (W): C 179.217 179.217 177.685 1.532 RESID 184 (W): CA 65.672 65.672 59.565 6.107 RESID 184 (W): CB 29.073 29.073 30.067 -0.994 RESID 184 (W): H 7.070 7.070 7.663 -0.593 RESID 185 (I): N 121.825 121.825 119.497 2.328 RESID 185 (I): C 178.655 178.655 178.338 0.317 RESID 185 (I): CA 65.272 65.272 64.914 0.358 RESID 185 (I): CB 35.945 35.945 37.886 -1.941 RESID 185 (I): H 8.396 8.396 8.282 0.114 RESID 186 (Q): N 116.489 116.489 115.895 0.594 RESID 186 (Q): C 179.035 179.035 176.467 2.568 RESID 186 (Q): CA 57.818 57.818 56.905 0.913 RESID 186 (Q): CB 26.813 26.813 27.851 -1.038 RESID 186 (Q): H 8.374 8.374 7.774 0.600 RESID 187 (E): N 118.764 118.764 120.002 -1.238 RESID 187 (E): C 176.458 176.458 177.454 -0.996 RESID 187 (E): CA 57.019 57.019 57.161 -0.142 RESID 187 (E): CB 28.411 28.411 30.550 -2.139 RESID 187 (E): H 7.515 7.515 7.678 -0.163 RESID 188 (N): N 116.561 116.561 116.103 0.458 RESID 188 (N): C 173.620 173.620 174.622 -1.002 RESID 188 (N): CA 52.863 52.863 52.843 0.020 RESID 188 (N): CB 36.721 36.721 40.022 -3.301 RESID 188 (N): H 7.092 7.092 7.696 -0.604 RESID 189 (G): N 104.897 104.897 105.174 -0.277 RESID 189 (G): C 175.658 175.658 173.050 2.608 RESID 189 (G): CA 44.792 44.792 44.347 0.445 RESID 189 (G): H 7.339 7.339 7.171 0.168 RESID 190 (G): N 108.292 108.292 109.749 -1.457 RESID 190 (G): C 173.021 173.021 174.425 -1.404 RESID 190 (G): CA 43.354 43.354 45.169 -1.815 RESID 190 (G): H 8.462 8.462 9.267 -0.805 RESID 191 (W): N 118.031 118.031 121.411 -3.380 RESID 191 (W): C 178.136 178.136 177.268 0.868 RESID 191 (W): CA 59.416 59.416 60.445 -1.029 RESID 191 (W): CB 28.650 28.650 28.871 -0.221 RESID 191 (W): H 8.673 8.673 8.418 0.255 RESID 192 (D): N 117.298 117.298 118.233 -0.935 RESID 192 (D): C 179.058 179.058 177.612 1.446 RESID 192 (D): CA 56.859 56.859 56.215 0.644 RESID 192 (D): CB 39.279 39.279 39.598 -0.319 RESID 192 (D): H 8.846 8.846 7.821 1.025 RESID 193 (T): N 116.061 116.061 115.301 0.760 RESID 193 (T): C 174.979 174.979 175.762 -0.783 RESID 193 (T): CA 65.649 65.649 64.410 1.239 RESID 193 (T): CB 67.327 67.327 68.008 -0.681 RESID 193 (T): H 7.431 7.431 7.239 0.192 RESID 194 (F): N 121.789 121.789 122.577 -0.788 RESID 194 (F): C 176.418 176.418 177.208 -0.790 RESID 194 (F): CA 61.014 61.014 60.820 0.194 RESID 194 (F): CB 36.881 36.881 39.225 -2.344 RESID 194 (F): H 6.527 6.527 7.983 -1.456 RESID 195 (V): N 116.988 116.988 118.476 -1.488 RESID 195 (V): C 178.078 178.078 177.752 0.326 RESID 195 (V): CA 65.752 65.752 65.641 0.111 RESID 195 (V): CB 30.488 30.488 30.166 0.322 RESID 195 (V): H 7.747 7.747 8.273 -0.526 RESID 196 (E): N 120.171 120.171 119.828 0.343 RESID 196 (E): C 177.976 177.976 177.798 0.178 RESID 196 (E): CA 58.320 58.320 59.204 -0.884 RESID 196 (E): CB 28.673 28.673 29.204 -0.531 RESID 196 (E): H 7.497 7.497 7.862 -0.365 RESID 197 (L): N 117.210 117.210 113.405 3.805 RESID 197 (L): C 178.376 178.376 176.480 1.896 RESID 197 (L): CA 55.900 55.900 55.118 0.782 RESID 197 (L): CB 42.395 42.395 41.950 0.445 RESID 197 (L): H 7.626 7.626 7.343 0.283 RESID 198 (Y): N 115.681 115.681 120.602 -4.921 RESID 198 (Y): C 176.577 176.577 177.263 -0.686 RESID 198 (Y): CA 58.377 58.377 59.942 -1.565 RESID 198 (Y): CB 37.521 37.521 40.309 -2.788 RESID 198 (Y): H 8.081 8.081 7.651 0.430 RESID 199 (G): N 108.201 108.201 107.509 0.692 RESID 199 (G): C 173.640 173.640 175.387 -1.747 RESID 199 (G): CA 44.553 44.553 45.997 -1.444 RESID 199 (G): H 8.032 8.032 7.995 0.037 RESID 200 (N): N 118.385 118.385 118.347 0.038 RESID 200 (N): C 175.081 175.081 173.914 1.167 RESID 200 (N): CA 52.784 52.784 52.660 0.124 RESID 200 (N): CB 37.441 37.441 39.242 -1.801 RESID 200 (N): H 8.300 8.300 8.335 -0.035 N HA C CA CB H RESID 6 (Q): 3.990 ----- 0.399 -0.221 1.365 -0.193 RESID 7 (S): 1.167 ----- 0.062 -5.237 -0.875 -0.743 RESID 8 (N): -1.123 ----- 0.130 -2.615 -1.785 0.533 RESID 9 (R): -2.439 ----- -1.426 -1.055 1.072 -0.698 RESID 10 (E): -2.552 ----- 0.499 -3.932 -0.047 -0.517 RESID 11 (L): -0.232 ----- -0.856 -0.568 -1.341 0.343 RESID 12 (V): -1.892 ----- -2.019 0.171 -0.165 -0.012 RESID 13 (V): 0.118 ----- 1.015 -0.108 -2.153 0.182 RESID 14 (D): -1.688 ----- -0.900 0.253 1.075 -0.239 RESID 15 (F): -0.481 ----- 0.662 1.464 -0.584 0.112 RESID 16 (L): -3.764 ----- -2.821 -0.510 -1.437 0.527 RESID 17 (S): -1.746 ----- 0.530 -0.134 -1.969 -0.037 RESID 18 (Y): 2.785 ----- 1.480 -1.341 -2.117 0.395 RESID 19 (K): 1.452 ----- 1.464 -0.927 -4.084 0.900 RESID 20 (L): -2.284 ----- 1.965 0.818 -2.591 0.361 RESID 21 (S): 5.264 ----- 3.931 1.689 -0.417 0.739 RESID 22 (Q): 1.441 ----- 1.576 0.271 -2.422 0.075 RESID 23 (K): -0.570 ----- 0.660 -3.317 -2.918 -1.096 RESID 24 (G): -4.072 ----- 1.198 -0.725 ----- -0.594 RESID 25 (Y): 3.141 ----- 0.306 1.940 0.720 0.684 RESID 26 (S): -6.013 ----- -2.410 -1.422 -0.381 0.347 RESID 27 (W): 4.384 ----- -3.317 -0.455 0.151 0.990 RESID 28 (S): -0.685 ----- -2.795 5.732 -0.364 0.137 RESID 29 (Q): 0.300 ----- 0.766 -2.634 -0.693 -0.308 RESID 30 (F): -4.608 ----- 0.331 -3.342 -2.355 -0.960 RESID 87 (A): -0.269 ----- -1.071 -2.372 -1.748 -0.666 RESID 88 (A): 1.784 ----- -0.470 3.675 0.185 0.404 RESID 89 (V): 0.274 ----- 0.151 -4.477 -0.361 -0.098 RESID 90 (K): 2.271 ----- -2.929 -3.182 -2.728 0.180 RESID 91 (Q): -3.173 ----- -1.128 -0.576 -0.779 0.136 RESID 92 (A): -3.518 ----- -0.346 -1.073 -1.551 -0.851 RESID 93 (L): 1.566 ----- -0.110 0.447 0.028 0.248 RESID 94 (R): -2.090 ----- -0.056 0.075 -1.584 0.215 RESID 95 (E): -3.514 ----- 0.616 -1.535 -1.256 -0.389 RESID 96 (A): 1.900 ----- 1.291 -0.719 -0.616 0.855 RESID 97 (G): 0.810 ----- 1.817 -1.494 ----- 0.695 RESID 98 (D): -0.283 ----- -0.258 -0.768 -2.269 -0.541 RESID 99 (E): 0.735 ----- 0.360 -5.482 -1.250 0.114 RESID 100 (F): 1.967 ----- 0.900 -3.085 0.619 0.406 RESID 101 (E): -3.924 ----- -1.751 -2.695 -1.254 -0.579 RESID 102 (L): 0.635 ----- ----- -1.368 -0.768 -0.487 RESID 103 (R): -2.761 ----- -0.565 0.615 -0.110 -0.285 RESID 104 (Y): -0.567 ----- -2.554 -0.463 -2.095 -0.163 RESID 105 (R): 0.964 ----- 1.341 1.060 -1.440 -1.358 RESID 106 (R): -0.739 ----- 1.316 1.546 -2.823 0.600 RESID 107 (A): -0.609 ----- -2.213 0.410 0.279 0.073 RESID 108 (F): 0.615 ----- 0.199 -1.126 2.330 0.364 RESID 109 (S): -2.431 ----- 1.217 -1.915 -2.229 -0.060 RESID 110 (D): -2.553 ----- -0.027 -1.221 -2.728 -0.195 RESID 111 (L): 0.813 ----- 0.296 -1.192 -1.077 -0.491 RESID 112 (T): -1.469 ----- 0.500 -0.861 -1.013 0.324 RESID 113 (S): -1.349 ----- -0.754 -0.891 -1.067 -0.167 RESID 114 (Q): -3.353 ----- -1.649 -1.694 -0.691 -0.547 RESID 115 (L): -0.345 ----- -1.231 -1.622 0.018 -0.810 RESID 116 (H): 3.336 ----- -0.069 -0.383 -0.966 0.443 RESID 117 (I): 7.607 ----- 0.985 -1.259 1.510 0.430 RESID 118 (T): -2.112 ----- ----- -1.867 -5.346 0.183 RESID 120 (G): 2.565 ----- 7.019 -1.259 ----- 0.292 RESID 121 (T): -2.777 ----- 4.439 -0.022 -2.655 -0.228 RESID 122 (A): -3.491 ----- 0.635 -0.805 -2.248 -0.244 RESID 123 (Y): 5.243 ----- -1.316 1.308 -1.919 1.499 RESID 124 (Q): -6.274 ----- -0.307 -0.593 -2.034 0.898 RESID 125 (S): -1.736 ----- 3.344 -0.123 -1.500 -0.554 RESID 126 (F): -10.319 ----- -1.959 0.675 -1.618 -0.821 RESID 127 (E): 0.159 ----- -1.694 -1.609 -0.478 0.663 RESID 128 (Q): -4.496 ----- -0.255 -0.477 -1.423 -0.625 RESID 129 (V): -1.396 ----- -0.549 -1.313 -1.102 -0.670 RESID 130 (V): 0.202 ----- -0.214 -0.910 -1.077 -0.229 RESID 131 (N): -0.297 ----- 1.387 -2.140 -2.248 -0.211 RESID 132 (E): -1.085 ----- 0.207 -0.867 -1.989 -0.400 RESID 133 (L): 0.487 ----- 0.232 -0.669 -2.214 -0.117 RESID 134 (F): -5.438 ----- -0.961 -4.038 -0.916 -0.938 RESID 135 (R): 6.117 ----- 0.952 1.281 -2.272 -0.728 RESID 136 (D): 0.306 ----- -1.334 -1.103 -4.922 1.078 RESID 137 (G): -0.803 ----- -1.309 -1.811 ----- -0.803 RESID 138 (V): -3.548 ----- -0.590 0.139 1.153 -0.124 RESID 139 (N): -7.877 ----- -0.364 -0.583 -1.298 -1.310 RESID 140 (W): -7.865 ----- 1.042 1.850 -0.064 -0.331 RESID 141 (G): -0.540 ----- 2.298 0.848 ----- -0.406 RESID 142 (R): -0.957 ----- -0.504 -0.396 -0.919 -0.030 RESID 143 (I): 0.904 ----- 0.869 2.024 -2.170 -0.128 RESID 144 (V): 2.180 ----- -0.085 0.846 -0.109 0.920 RESID 145 (A): -1.572 ----- -0.986 -0.951 -1.244 0.043 RESID 146 (F): -0.715 ----- 2.275 -0.762 -1.162 -0.116 RESID 147 (F): 2.572 ----- -0.466 -1.988 1.411 -0.393 RESID 148 (S): -2.167 ----- 1.063 0.888 -0.391 0.277 RESID 149 (F): 3.004 ----- -1.803 -2.212 -1.185 0.639 RESID 150 (G): -0.245 ----- 0.135 0.218 ----- 0.006 RESID 151 (G): -2.721 ----- -1.645 0.257 ----- 0.275 RESID 152 (A): -0.765 ----- -1.713 -0.642 -1.372 -0.090 RESID 153 (L): -1.174 ----- 1.239 -0.994 -1.049 0.123 RESID 154 (C): -0.405 ----- 0.376 -2.588 -0.934 -0.528 RESID 155 (V): -3.519 ----- -2.731 -0.864 -0.073 0.511 RESID 156 (E): 0.431 ----- -1.025 3.016 -1.463 0.058 RESID 157 (S): -2.965 ----- -0.942 0.078 -2.441 -0.335 RESID 158 (V): -0.771 ----- -3.551 1.259 -1.397 -0.180 RESID 159 (D): 1.356 ----- 0.077 -0.045 -1.073 -0.142 RESID 160 (K): -2.371 ----- -0.712 -0.654 -2.546 0.052 RESID 161 (E): -3.913 ----- -0.930 -1.468 -3.034 -0.160 RESID 162 (M): 2.519 ----- -0.785 -5.009 -3.200 -0.096 RESID 163 (Q): 1.965 ----- 0.509 0.710 -1.022 0.501 RESID 164 (V): -3.563 ----- -2.098 -2.894 -1.282 -0.066 RESID 165 (L): -2.214 ----- -0.637 -2.384 -2.173 0.052 RESID 166 (V): 0.990 ----- -1.287 1.285 -1.748 -0.579 RESID 167 (S): -4.882 ----- 0.099 -1.747 -0.986 -0.526 RESID 168 (R): 2.607 ----- -2.515 3.669 -2.272 -1.019 RESID 169 (I): -3.028 ----- 0.048 -1.623 -0.783 -0.186 RESID 170 (A): -1.831 ----- 0.096 -1.629 -1.026 -0.600 RESID 171 (A): -1.602 ----- 1.263 -0.476 -1.297 -0.237 RESID 172 (W): 2.715 ----- 0.966 -2.264 -1.325 0.927 RESID 173 (M): -2.442 ----- -2.057 0.860 -4.092 0.340 RESID 174 (A): 0.269 ----- -0.712 -0.731 -1.333 -0.235 RESID 175 (T): -0.562 ----- -2.032 -0.679 -0.621 0.633 RESID 176 (Y): 0.425 ----- 2.105 2.808 -0.816 0.510 RESID 177 (L): -2.387 ----- -0.324 0.112 -0.643 0.038 RESID 178 (N): 0.655 ----- -0.650 -0.098 -0.338 0.380 RESID 179 (D): -3.864 ----- 0.752 -1.059 -2.222 0.620 RESID 180 (H): -3.879 ----- -1.511 -1.119 -3.077 0.417 RESID 181 (L): -5.098 ----- -2.318 -3.866 -0.052 -0.378 RESID 182 (E): 2.827 ----- ----- -0.656 -1.712 -0.155 RESID 184 (W): -2.271 ----- 1.532 6.107 -0.994 -0.593 RESID 185 (I): 2.328 ----- 0.317 0.358 -1.941 0.114 RESID 186 (Q): 0.594 ----- 2.568 0.913 -1.038 0.600 RESID 187 (E): -1.238 ----- -0.996 -0.142 -2.139 -0.163 RESID 188 (N): 0.458 ----- -1.002 0.020 -3.301 -0.604 RESID 189 (G): -0.277 ----- 2.608 0.445 ----- 0.168 RESID 190 (G): -1.457 ----- -1.404 -1.815 ----- -0.805 RESID 191 (W): -3.380 ----- 0.868 -1.029 -0.221 0.255 RESID 192 (D): -0.935 ----- 1.446 0.644 -0.319 1.025 RESID 193 (T): 0.760 ----- -0.783 1.239 -0.681 0.192 RESID 194 (F): -0.788 ----- -0.790 0.194 -2.344 -1.456 RESID 195 (V): -1.488 ----- 0.326 0.111 0.322 -0.526 RESID 196 (E): 0.343 ----- 0.178 -0.884 -0.531 -0.365 RESID 197 (L): 3.805 ----- 1.896 0.782 0.445 0.283 RESID 198 (Y): -4.921 ----- -0.686 -1.565 -2.788 0.430 RESID 199 (G): 0.692 ----- -1.747 -1.444 ----- 0.037 RESID 200 (N): 0.038 ----- 1.167 0.124 -1.801 -0.035 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 138 Average Difference: 0.795 +/- 2.797 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: 1.568 ppm Count: 135 Average Difference: 0.090 +/- 1.571 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 138 Average Difference: 0.595 +/- 1.787 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 128 Average Difference: 1.246 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 138 Average Difference: 0.044 +/- 0.540 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 121.088 -4.917 RESID 5 (S): C 174.320 174.320 174.811 -0.491 RESID 5 (S): CA 57.898 57.898 58.630 -0.732 RESID 5 (S): CB 62.533 62.533 63.868 -1.335 RESID 5 (S): H 8.224 8.224 8.729 -0.505 RESID 6 (Q): N 122.369 122.369 118.802 3.567 RESID 6 (Q): C 176.418 176.418 176.206 0.212 RESID 6 (Q): CA 55.900 55.900 56.147 -0.247 RESID 6 (Q): CB 28.810 28.810 27.264 1.546 RESID 6 (Q): H 8.337 8.337 8.616 -0.279 RESID 7 (S): N 116.584 116.584 115.912 0.672 RESID 7 (S): C 175.859 175.859 175.930 -0.071 RESID 7 (S): CA 56.260 56.260 61.075 -4.815 RESID 7 (S): CB 61.916 61.916 62.912 -0.996 RESID 7 (S): H 8.221 8.221 8.992 -0.771 RESID 8 (N): N 119.373 119.373 120.468 -1.095 RESID 8 (N): C 177.259 177.259 177.154 0.105 RESID 8 (N): CA 53.207 53.207 55.905 -2.698 RESID 8 (N): CB 36.664 36.664 38.351 -1.687 RESID 8 (N): H 8.375 8.375 7.888 0.487 RESID 9 (R): N 119.039 119.039 121.468 -2.429 RESID 9 (R): C 176.977 176.977 178.503 -1.526 RESID 9 (R): CA 58.006 58.006 59.353 -1.347 RESID 9 (R): CB 31.310 31.310 30.180 1.130 RESID 9 (R): H 7.815 7.815 8.513 -0.698 RESID 10 (E): N 117.158 117.158 119.588 -2.430 RESID 10 (E): C 179.475 179.475 179.225 0.250 RESID 10 (E): CA 55.497 55.497 59.335 -3.838 RESID 10 (E): CB 28.993 28.993 29.138 -0.145 RESID 10 (E): H 7.949 7.949 8.385 -0.436 RESID 11 (L): N 119.880 119.880 120.385 -0.505 RESID 11 (L): C 178.096 178.096 178.991 -0.895 RESID 11 (L): CA 57.201 57.201 57.791 -0.590 RESID 11 (L): CB 39.918 39.918 41.352 -1.435 RESID 11 (L): H 7.807 7.807 7.556 0.251 RESID 12 (V): N 117.702 117.702 119.849 -2.147 RESID 12 (V): C 176.377 176.377 178.569 -2.192 RESID 12 (V): CA 67.088 67.088 67.234 -0.146 RESID 12 (V): CB 30.968 30.968 31.262 -0.294 RESID 12 (V): H 7.690 7.690 8.239 -0.549 RESID 13 (V): N 116.258 116.258 115.211 1.047 RESID 13 (V): C 178.416 178.416 177.217 1.199 RESID 13 (V): CA 65.912 65.912 65.783 0.129 RESID 13 (V): CB 28.593 28.593 30.674 -2.081 RESID 13 (V): H 8.225 8.225 7.890 0.335 RESID 14 (D): N 120.362 120.362 122.784 -2.422 RESID 14 (D): C 177.040 177.040 177.819 -0.779 RESID 14 (D): CA 57.978 57.978 57.920 0.058 RESID 14 (D): CB 42.258 42.258 41.062 1.196 RESID 14 (D): H 7.967 7.967 8.018 -0.051 RESID 15 (F): N 119.747 119.747 120.811 -1.064 RESID 15 (F): C 177.876 177.876 177.519 0.357 RESID 15 (F): CA 62.475 62.475 61.089 1.386 RESID 15 (F): CB 38.582 38.582 39.087 -0.505 RESID 15 (F): H 8.308 8.308 8.354 -0.046 RESID 16 (L): N 116.203 116.203 119.977 -3.774 RESID 16 (L): C 175.618 175.618 178.438 -2.820 RESID 16 (L): CA 57.578 57.578 58.211 -0.633 RESID 16 (L): CB 40.340 40.340 41.763 -1.423 RESID 16 (L): H 8.718 8.718 7.848 0.870 RESID 17 (S): N 113.607 113.607 115.347 -1.740 RESID 17 (S): C 176.980 176.980 176.445 0.535 RESID 17 (S): CA 62.150 62.150 62.153 -0.003 RESID 17 (S): CB 60.854 60.854 62.768 -1.914 RESID 17 (S): H 8.338 8.338 8.325 0.013 RESID 18 (Y): N 124.591 124.591 122.784 1.807 RESID 18 (Y): C 177.996 177.996 176.834 1.162 RESID 18 (Y): CA 59.279 59.279 60.888 -1.609 RESID 18 (Y): CB 36.345 36.345 38.438 -2.093 RESID 18 (Y): H 8.228 8.228 8.046 0.182 RESID 19 (K): N 119.761 119.761 118.206 1.555 RESID 19 (K): C 179.841 179.841 178.400 1.441 RESID 19 (K): CA 56.083 56.083 57.211 -1.128 RESID 19 (K): CB 28.650 28.650 32.481 -3.831 RESID 19 (K): H 8.230 8.230 7.323 0.907 RESID 20 (L): N 118.077 118.077 120.205 -2.128 RESID 20 (L): C 179.654 179.654 177.365 2.289 RESID 20 (L): CA 57.978 57.978 56.887 1.091 RESID 20 (L): CB 39.438 39.438 41.764 -2.326 RESID 20 (L): H 8.534 8.534 8.158 0.376 RESID 21 (S): N 117.073 117.073 111.998 5.075 RESID 21 (S): C 178.204 178.204 174.384 3.820 RESID 21 (S): CA 60.375 60.375 58.662 1.713 RESID 21 (S): CB 61.836 61.836 62.469 -0.633 RESID 21 (S): H 8.239 8.239 7.455 0.784 RESID 22 (Q): N 122.767 122.767 121.362 1.405 RESID 22 (Q): C 176.997 176.997 175.546 1.451 RESID 22 (Q): CA 57.578 57.578 57.414 0.164 RESID 22 (Q): CB 27.132 27.132 29.407 -2.275 RESID 22 (Q): H 7.632 7.632 7.473 0.159 RESID 23 (K): N 116.016 116.016 116.215 -0.199 RESID 23 (K): C 175.419 175.419 175.091 0.328 RESID 23 (K): CA 52.943 52.943 56.002 -3.059 RESID 23 (K): CB 31.048 31.048 34.431 -3.383 RESID 23 (K): H 7.167 7.167 8.163 -0.996 RESID 24 (G): N 105.329 105.329 108.185 -2.856 RESID 24 (G): C 173.680 173.680 172.682 0.998 RESID 24 (G): CA 44.313 44.313 45.380 -1.067 RESID 24 (G): H 7.504 7.504 8.287 -0.783 RESID 25 (Y): N 119.528 119.528 117.129 2.399 RESID 25 (Y): C 174.779 174.779 174.382 0.397 RESID 25 (Y): CA 57.761 57.761 56.010 1.751 RESID 25 (Y): CB 39.301 39.301 38.437 0.864 RESID 25 (Y): H 7.817 7.817 7.462 0.355 RESID 26 (S): N 115.815 115.815 121.586 -5.771 RESID 26 (S): C 173.860 173.860 175.493 -1.633 RESID 26 (S): CA 56.083 56.083 57.499 -1.416 RESID 26 (S): CB 63.275 63.275 63.848 -0.573 RESID 26 (S): H 8.475 8.475 7.886 0.589 RESID 27 (W): N 126.476 126.476 121.383 5.093 RESID 27 (W): C 174.141 174.141 177.450 -3.309 RESID 27 (W): CA 58.400 58.400 57.925 0.475 RESID 27 (W): CB 29.210 29.210 29.272 -0.062 RESID 27 (W): H 8.720 8.720 7.816 0.904 RESID 28 (S): N 114.011 114.011 115.366 -1.355 RESID 28 (S): C 172.859 172.859 175.504 -2.645 RESID 28 (S): CA 66.186 66.186 60.632 5.554 RESID 28 (S): CB 61.996 61.996 62.398 -0.402 RESID 28 (S): H 8.034 8.034 7.787 0.247 RESID 29 (Q): N 120.138 120.138 119.479 0.659 RESID 29 (Q): C 177.250 177.250 177.044 0.206 RESID 29 (Q): CA 55.170 55.170 57.482 -2.312 RESID 29 (Q): CB 28.339 28.339 29.390 -1.050 RESID 29 (Q): H 7.323 7.323 7.393 -0.070 RESID 30 (F): N 113.775 113.775 118.360 -4.585 RESID 30 (F): C 176.814 176.814 175.912 0.902 RESID 30 (F): CA 56.163 56.163 59.045 -2.882 RESID 30 (F): CB 37.840 37.840 39.225 -1.385 RESID 30 (F): H 6.778 6.778 7.679 -0.901 RESID 87 (A): N 124.732 124.732 123.331 1.401 RESID 87 (A): C 175.941 175.941 177.132 -1.191 RESID 87 (A): CA 49.850 49.850 52.165 -2.315 RESID 87 (A): CB 17.566 17.566 19.336 -1.770 RESID 87 (A): H 8.079 8.079 8.632 -0.553 RESID 88 (A): N 121.664 121.664 120.968 0.696 RESID 88 (A): C 177.523 177.523 177.948 -0.425 RESID 88 (A): CA 56.151 56.151 52.329 3.822 RESID 88 (A): CB 17.463 17.463 17.247 0.216 RESID 88 (A): H 7.951 7.951 7.643 0.308 RESID 89 (V): N 119.415 119.415 118.989 0.426 RESID 89 (V): C 176.857 176.857 176.560 0.297 RESID 89 (V): CA 61.836 61.836 65.933 -4.098 RESID 89 (V): CB 31.071 31.071 31.483 -0.412 RESID 89 (V): H 8.161 8.161 8.245 -0.084 RESID 90 (K): N 121.221 121.221 119.520 1.701 RESID 90 (K): C 175.559 175.559 178.289 -2.730 RESID 90 (K): CA 56.083 56.083 59.441 -3.358 RESID 90 (K): CB 28.913 28.913 31.701 -2.788 RESID 90 (K): H 8.529 8.529 8.311 0.218 RESID 91 (Q): N 115.879 115.879 118.990 -3.111 RESID 91 (Q): C 176.950 176.950 178.039 -1.089 RESID 91 (Q): CA 57.921 57.921 58.340 -0.419 RESID 91 (Q): CB 27.235 27.235 27.843 -0.608 RESID 91 (Q): H 7.973 7.973 7.778 0.195 RESID 92 (A): N 119.538 119.538 123.244 -3.706 RESID 92 (A): C 179.537 179.537 179.799 -0.262 RESID 92 (A): CA 54.245 54.245 55.306 -1.061 RESID 92 (A): CB 16.767 16.767 18.274 -1.507 RESID 92 (A): H 7.661 7.661 8.244 -0.583 RESID 93 (L): N 120.236 120.236 118.311 1.925 RESID 93 (L): C 179.075 179.075 179.208 -0.133 RESID 93 (L): CA 57.787 57.787 57.185 0.601 RESID 93 (L): CB 40.557 40.557 40.443 0.114 RESID 93 (L): H 8.544 8.544 8.193 0.351 RESID 94 (R): N 118.361 118.361 120.341 -1.980 RESID 94 (R): C 178.396 178.396 178.491 -0.095 RESID 94 (R): CA 59.736 59.736 59.478 0.258 RESID 94 (R): CB 28.091 28.091 29.625 -1.534 RESID 94 (R): H 8.057 8.057 7.706 0.351 RESID 95 (E): N 115.851 115.851 119.387 -3.536 RESID 95 (E): C 179.794 179.794 179.127 0.667 RESID 95 (E): CA 58.217 58.217 59.596 -1.379 RESID 95 (E): CB 28.091 28.091 29.279 -1.188 RESID 95 (E): H 7.737 7.737 8.156 -0.419 RESID 96 (A): N 122.958 122.958 120.861 2.097 RESID 96 (A): C 181.313 181.313 180.022 1.291 RESID 96 (A): CA 54.302 54.302 54.926 -0.624 RESID 96 (A): CB 17.703 17.703 18.275 -0.572 RESID 96 (A): H 8.824 8.824 7.758 1.066 RESID 97 (G): N 108.363 108.363 107.189 1.174 RESID 97 (G): C 178.177 178.177 176.402 1.775 RESID 97 (G): CA 45.991 45.991 47.444 -1.452 RESID 97 (G): H 9.088 9.088 8.164 0.924 RESID 98 (D): N 122.197 122.197 122.154 0.043 RESID 98 (D): C 178.715 178.715 178.911 -0.196 RESID 98 (D): CA 57.019 57.019 57.333 -0.314 RESID 98 (D): CB 38.479 38.479 40.931 -2.452 RESID 98 (D): H 8.102 8.102 8.391 -0.289 RESID 99 (E): N 120.103 120.103 119.336 0.767 RESID 99 (E): C 179.513 179.513 178.732 0.781 RESID 99 (E): CA 53.752 53.752 59.056 -5.304 RESID 99 (E): CB 28.491 28.491 29.730 -1.239 RESID 99 (E): H 8.115 8.115 8.067 0.048 RESID 100 (F): N 120.218 120.218 117.928 2.290 RESID 100 (F): C 178.618 178.618 177.494 1.124 RESID 100 (F): CA 57.460 57.460 60.014 -2.554 RESID 100 (F): CB 40.336 40.336 40.106 0.230 RESID 100 (F): H 8.535 8.535 8.014 0.521 RESID 101 (E): N 117.531 117.531 121.636 -4.105 RESID 101 (E): C 177.339 177.339 179.065 -1.726 RESID 101 (E): CA 57.601 57.601 60.227 -2.626 RESID 101 (E): CB 28.593 28.593 29.848 -1.255 RESID 101 (E): H 8.032 8.032 8.507 -0.475 RESID 102 (L): N 116.641 116.641 116.419 0.222 RESID 102 (L): CA 56.588 56.588 57.989 -1.401 RESID 102 (L): CB 40.773 40.773 41.544 -0.771 RESID 102 (L): H 7.369 7.369 7.819 -0.450 RESID 103 (R): N 115.854 115.854 118.754 -2.900 RESID 103 (R): C 177.605 177.605 178.127 -0.522 RESID 103 (R): CA 58.987 58.987 58.346 0.641 RESID 103 (R): CB 31.150 31.150 31.269 -0.119 RESID 103 (R): H 7.472 7.472 7.758 -0.286 RESID 104 (Y): N 119.078 119.078 119.936 -0.858 RESID 104 (Y): C 174.962 174.962 177.638 -2.676 RESID 104 (Y): CA 60.841 60.841 61.572 -0.731 RESID 104 (Y): CB 36.628 36.628 38.594 -1.966 RESID 104 (Y): H 7.904 7.904 8.014 -0.110 RESID 105 (R): N 119.378 119.378 118.241 1.137 RESID 105 (R): C 178.395 178.395 176.809 1.586 RESID 105 (R): CA 57.921 57.921 56.935 0.986 RESID 105 (R): CB 27.794 27.794 29.130 -1.336 RESID 105 (R): H 7.195 7.195 8.562 -1.367 RESID 106 (R): N 118.875 118.875 119.558 -0.683 RESID 106 (R): C 177.257 177.257 175.979 1.278 RESID 106 (R): CA 56.915 56.915 55.348 1.567 RESID 106 (R): CB 27.554 27.554 30.388 -2.834 RESID 106 (R): H 8.452 8.452 7.688 0.764 RESID 107 (A): N 121.864 121.864 122.558 -0.694 RESID 107 (A): C 175.701 175.701 177.911 -2.210 RESID 107 (A): CA 54.644 54.644 54.209 0.435 RESID 107 (A): CB 17.063 17.063 16.755 0.308 RESID 107 (A): H 7.839 7.839 7.674 0.165 RESID 108 (F): N 121.984 121.984 121.620 0.364 RESID 108 (F): C 174.982 174.982 174.736 0.246 RESID 108 (F): CA 57.042 57.042 58.416 -1.374 RESID 108 (F): CB 39.838 39.838 37.281 2.557 RESID 108 (F): H 8.392 8.392 8.027 0.365 RESID 109 (S): N 114.585 114.585 117.007 -2.422 RESID 109 (S): C 175.421 175.421 174.561 0.860 RESID 109 (S): CA 55.044 55.044 56.778 -1.734 RESID 109 (S): CB 63.241 63.241 65.374 -2.133 RESID 109 (S): H 7.810 7.810 7.900 -0.090 RESID 110 (D): N 119.725 119.725 123.096 -3.371 RESID 110 (D): C 178.196 178.196 178.177 0.019 RESID 110 (D): CA 55.980 55.980 57.250 -1.270 RESID 110 (D): CB 37.840 37.840 40.530 -2.690 RESID 110 (D): H 8.380 8.380 8.533 -0.153 RESID 111 (L): N 120.827 120.827 119.693 1.134 RESID 111 (L): C 178.804 178.804 178.840 -0.036 RESID 111 (L): CA 57.099 57.099 58.285 -1.186 RESID 111 (L): CB 40.797 40.797 41.732 -0.935 RESID 111 (L): H 7.783 7.783 8.365 -0.582 RESID 112 (T): N 109.101 109.101 111.918 -2.817 RESID 112 (T): C 177.157 177.157 177.446 -0.289 RESID 112 (T): CA 64.690 64.690 65.638 -0.948 RESID 112 (T): CB 67.407 67.407 68.257 -0.850 RESID 112 (T): H 8.331 8.331 7.904 0.427 RESID 113 (S): N 115.811 115.811 118.767 -2.956 RESID 113 (S): C 175.319 175.319 176.673 -1.354 RESID 113 (S): CA 59.736 59.736 61.506 -1.770 RESID 113 (S): CB 62.213 62.213 62.896 -0.683 RESID 113 (S): H 7.645 7.645 7.604 0.041 RESID 114 (Q): N 118.421 118.421 122.607 -4.186 RESID 114 (Q): C 175.978 175.978 178.147 -2.169 RESID 114 (Q): CA 56.459 56.459 58.369 -1.910 RESID 114 (Q): CB 28.011 28.011 28.420 -0.409 RESID 114 (Q): H 7.614 7.614 8.237 -0.623 RESID 115 (L): N 118.236 118.236 117.695 0.541 RESID 115 (L): C 176.198 176.198 177.355 -1.157 RESID 115 (L): CA 54.804 54.804 55.951 -1.147 RESID 115 (L): CB 42.555 42.555 42.638 -0.083 RESID 115 (L): H 7.383 7.383 8.143 -0.760 RESID 116 (H): N 119.694 119.694 115.762 3.932 RESID 116 (H): C 174.122 174.122 174.268 -0.146 RESID 116 (H): CA 56.379 56.379 57.301 -0.922 RESID 116 (H): CB 28.251 28.251 28.924 -0.673 RESID 116 (H): H 8.158 8.158 7.654 0.504 RESID 117 (I): N 122.347 122.347 114.679 7.668 RESID 117 (I): C 176.377 176.377 175.587 0.790 RESID 117 (I): CA 60.717 60.717 61.716 -0.999 RESID 117 (I): CB 37.224 37.224 36.232 0.992 RESID 117 (I): H 8.658 8.658 8.019 0.639 RESID 118 (T): N 115.798 115.798 119.426 -3.628 RESID 118 (T): CA 57.921 57.921 60.208 -2.287 RESID 118 (T): CB 63.434 63.434 68.848 -5.414 RESID 118 (T): H 8.227 8.227 8.192 0.035 RESID 120 (G): N 109.574 109.574 107.944 1.630 RESID 120 (G): C 180.495 180.495 173.556 6.939 RESID 120 (G): CA 44.393 44.393 45.651 -1.258 RESID 120 (G): H 8.429 8.429 7.997 0.432 RESID 121 (T): N 113.419 113.419 116.464 -3.045 RESID 121 (T): C 178.096 178.096 173.655 4.441 RESID 121 (T): CA 62.041 62.041 62.211 -0.170 RESID 121 (T): CB 63.994 63.994 66.658 -2.664 RESID 121 (T): H 7.774 7.774 8.202 -0.428 RESID 122 (A): N 121.876 121.876 126.329 -4.453 RESID 122 (A): C 177.397 177.397 176.645 0.752 RESID 122 (A): CA 52.624 52.624 53.590 -0.966 RESID 122 (A): CB 18.525 18.525 20.637 -2.112 RESID 122 (A): H 7.944 7.944 8.285 -0.341 RESID 123 (Y): N 120.931 120.931 115.494 5.437 RESID 123 (Y): C 176.060 176.060 177.425 -1.365 RESID 123 (Y): CA 60.055 60.055 58.465 1.590 RESID 123 (Y): CB 36.482 36.482 38.759 -2.277 RESID 123 (Y): H 8.748 8.748 7.378 1.370 RESID 124 (Q): N 115.002 115.002 121.210 -6.208 RESID 124 (Q): C 178.098 178.098 178.397 -0.299 RESID 124 (Q): CA 58.640 58.640 59.156 -0.516 RESID 124 (Q): CB 26.516 26.516 28.408 -1.892 RESID 124 (Q): H 8.454 8.454 7.289 1.165 RESID 125 (S): N 114.135 114.135 115.462 -1.327 RESID 125 (S): C 179.557 179.557 176.169 3.388 RESID 125 (S): CA 61.357 61.357 61.543 -0.186 RESID 125 (S): CB 61.357 61.357 62.721 -1.364 RESID 125 (S): H 7.283 7.283 7.615 -0.332 RESID 126 (F): N 113.327 113.327 123.572 -10.245 RESID 126 (F): C 174.879 174.879 176.872 -1.993 RESID 126 (F): CA 61.117 61.117 60.798 0.319 RESID 126 (F): CB 37.703 37.703 39.038 -1.335 RESID 126 (F): H 6.606 6.606 8.088 -1.482 RESID 127 (E): N 119.398 119.398 118.700 0.698 RESID 127 (E): C 176.857 176.857 178.981 -2.124 RESID 127 (E): CA 58.058 58.058 59.603 -1.545 RESID 127 (E): CB 28.890 28.890 29.015 -0.125 RESID 127 (E): H 8.546 8.546 8.026 0.520 RESID 128 (Q): N 114.754 114.754 119.443 -4.689 RESID 128 (Q): C 178.356 178.356 178.663 -0.307 RESID 128 (Q): CA 58.080 58.080 58.536 -0.456 RESID 128 (Q): CB 26.995 26.995 28.389 -1.394 RESID 128 (Q): H 7.525 7.525 8.110 -0.585 RESID 129 (V): N 118.194 118.194 119.598 -1.404 RESID 129 (V): C 177.756 177.756 178.200 -0.444 RESID 129 (V): CA 65.090 65.090 66.355 -1.265 RESID 129 (V): CB 30.249 30.249 31.416 -1.167 RESID 129 (V): H 7.036 7.036 7.722 -0.686 RESID 130 (V): N 119.459 119.459 119.076 0.383 RESID 130 (V): C 177.714 177.714 177.555 0.159 RESID 130 (V): CA 65.409 65.409 66.098 -0.689 RESID 130 (V): CB 29.472 29.472 30.418 -0.946 RESID 130 (V): H 7.831 7.831 8.056 -0.225 RESID 131 (N): N 117.212 117.212 117.356 -0.144 RESID 131 (N): C 178.775 178.775 177.147 1.628 RESID 131 (N): CA 54.644 54.644 56.595 -1.951 RESID 131 (N): CB 36.265 36.265 38.604 -2.339 RESID 131 (N): H 8.374 8.374 8.436 -0.062 RESID 132 (E): N 118.393 118.393 119.570 -1.177 RESID 132 (E): C 179.097 179.097 178.263 0.834 RESID 132 (E): CA 57.978 57.978 58.879 -0.901 RESID 132 (E): CB 27.372 27.372 29.217 -1.845 RESID 132 (E): H 7.226 7.226 7.421 -0.195 RESID 133 (L): N 120.835 120.835 119.135 1.700 RESID 133 (L): C 178.016 178.016 178.168 -0.152 RESID 133 (L): CA 56.802 56.802 57.494 -0.692 RESID 133 (L): CB 39.781 39.781 41.494 -1.713 RESID 133 (L): H 7.467 7.467 7.274 0.193 RESID 134 (F): N 112.847 112.847 117.850 -5.003 RESID 134 (F): C 176.258 176.258 177.714 -1.456 RESID 134 (F): CA 56.539 56.539 59.719 -3.180 RESID 134 (F): CB 37.863 37.863 37.908 -0.045 RESID 134 (F): H 6.926 6.926 7.203 -0.277 RESID 135 (R): N 123.664 123.664 117.803 5.861 RESID 135 (R): C 176.957 176.957 177.278 -0.321 RESID 135 (R): CA 58.937 58.937 58.533 0.404 RESID 135 (R): CB 28.011 28.011 30.377 -2.366 RESID 135 (R): H 7.144 7.144 7.855 -0.711 RESID 136 (D): N 116.448 116.448 116.185 0.263 RESID 136 (D): C 175.339 175.339 177.019 -1.680 RESID 136 (D): CA 53.343 53.343 54.423 -1.080 RESID 136 (D): CB 39.598 39.598 44.572 -4.974 RESID 136 (D): H 8.607 8.607 7.652 0.956 RESID 137 (G): N 108.506 108.506 108.728 -0.222 RESID 137 (G): C 172.324 172.324 173.724 -1.400 RESID 137 (G): CA 42.795 42.795 44.593 -1.798 RESID 137 (G): H 7.468 7.468 8.374 -0.906 RESID 138 (V): N 120.519 120.519 123.104 -2.585 RESID 138 (V): C 174.160 174.160 174.919 -0.759 RESID 138 (V): CA 61.893 61.893 61.729 0.164 RESID 138 (V): CB 30.808 30.808 29.447 1.361 RESID 138 (V): H 8.181 8.181 8.430 -0.249 RESID 139 (N): N 115.573 115.573 121.978 -6.405 RESID 139 (N): C 174.959 174.959 175.691 -0.732 RESID 139 (N): CA 51.025 51.025 51.373 -0.348 RESID 139 (N): CB 38.639 38.639 40.553 -1.914 RESID 139 (N): H 6.261 6.261 7.854 -1.593 RESID 140 (W): N 118.231 118.231 126.728 -8.497 RESID 140 (W): C 177.976 177.976 177.645 0.331 RESID 140 (W): CA 60.135 60.135 59.452 0.683 RESID 140 (W): CB 29.609 29.609 30.171 -0.562 RESID 140 (W): H 8.413 8.413 9.223 -0.810 RESID 141 (G): N 106.238 106.238 106.476 -0.238 RESID 141 (G): C 177.297 177.297 175.448 1.849 RESID 141 (G): CA 46.471 46.471 46.321 0.150 RESID 141 (G): H 8.494 8.494 9.145 -0.651 RESID 142 (R): N 121.156 121.156 122.268 -1.112 RESID 142 (R): C 177.457 177.457 178.148 -0.691 RESID 142 (R): CA 57.498 57.498 58.030 -0.532 RESID 142 (R): CB 29.609 29.609 30.008 -0.399 RESID 142 (R): H 8.104 8.104 7.653 0.451 RESID 143 (I): N 120.888 120.888 119.634 1.254 RESID 143 (I): C 177.756 177.756 177.209 0.547 RESID 143 (I): CA 65.889 65.889 64.274 1.615 RESID 143 (I): CB 35.603 35.603 37.858 -2.255 RESID 143 (I): H 7.696 7.696 8.063 -0.367 RESID 144 (V): N 120.958 120.958 119.151 1.807 RESID 144 (V): C 177.557 177.557 177.718 -0.161 RESID 144 (V): CA 67.088 67.088 66.176 0.912 RESID 144 (V): CB 30.089 30.089 30.225 -0.136 RESID 144 (V): H 8.229 8.229 7.213 1.016 RESID 145 (A): N 121.229 121.229 123.006 -1.777 RESID 145 (A): C 177.999 177.999 178.956 -0.957 RESID 145 (A): CA 54.062 54.062 55.121 -1.059 RESID 145 (A): CB 16.983 16.983 18.234 -1.251 RESID 145 (A): H 7.579 7.579 7.472 0.107 RESID 146 (F): N 119.338 119.338 119.966 -0.628 RESID 146 (F): C 179.432 179.432 177.151 2.281 RESID 146 (F): CA 61.169 61.169 61.688 -0.519 RESID 146 (F): CB 37.863 37.863 38.981 -1.118 RESID 146 (F): H 7.985 7.985 8.266 -0.281 RESID 147 (F): N 119.900 119.900 117.549 2.351 RESID 147 (F): C 177.399 177.399 177.700 -0.301 RESID 147 (F): CA 59.119 59.119 62.123 -3.004 RESID 147 (F): CB 39.438 39.438 38.348 1.090 RESID 147 (F): H 7.824 7.824 8.278 -0.454 RESID 148 (S): N 114.725 114.725 116.629 -1.904 RESID 148 (S): C 177.357 177.357 176.253 1.104 RESID 148 (S): CA 63.115 63.115 62.245 0.870 RESID 148 (S): CB 61.893 61.893 62.375 -0.482 RESID 148 (S): H 8.423 8.423 8.105 0.318 RESID 149 (F): N 124.361 124.361 121.220 3.141 RESID 149 (F): C 176.338 176.338 178.113 -1.775 RESID 149 (F): CA 59.336 59.336 61.190 -1.854 RESID 149 (F): CB 37.281 37.281 38.383 -1.102 RESID 149 (F): H 9.097 9.097 8.290 0.807 RESID 150 (G): N 105.935 105.935 105.967 -0.032 RESID 150 (G): C 176.398 176.398 176.189 0.209 RESID 150 (G): CA 47.030 47.030 46.624 0.406 RESID 150 (G): H 7.937 7.937 7.867 0.070 RESID 151 (G): N 107.449 107.449 109.891 -2.442 RESID 151 (G): C 174.300 174.300 175.501 -1.201 RESID 151 (G): CA 46.950 46.950 46.637 0.313 RESID 151 (G): H 8.803 8.803 8.333 0.470 RESID 152 (A): N 124.384 124.384 123.968 0.416 RESID 152 (A): C 177.636 177.636 179.358 -1.722 RESID 152 (A): CA 54.142 54.142 54.431 -0.289 RESID 152 (A): CB 17.063 17.063 18.480 -1.417 RESID 152 (A): H 8.232 8.232 7.983 0.249 RESID 153 (L): N 118.871 118.871 120.104 -1.233 RESID 153 (L): C 179.937 179.937 178.635 1.302 RESID 153 (L): CA 56.588 56.588 57.477 -0.888 RESID 153 (L): CB 40.660 40.660 41.721 -1.061 RESID 153 (L): H 8.159 8.159 7.757 0.402 RESID 154 (C): N 118.554 118.554 117.921 0.633 RESID 154 (C): C 177.332 177.332 176.772 0.560 RESID 154 (C): CA 60.296 60.296 62.765 -2.469 RESID 154 (C): CB 25.237 25.237 27.039 -1.802 RESID 154 (C): H 8.049 8.049 8.403 -0.354 RESID 155 (V): N 118.474 118.474 121.757 -3.283 RESID 155 (V): C 175.723 175.723 178.381 -2.658 RESID 155 (V): CA 66.129 66.129 66.786 -0.657 RESID 155 (V): CB 30.728 30.728 30.945 -0.216 RESID 155 (V): H 8.016 8.016 7.511 0.505 RESID 156 (E): N 119.114 119.114 117.807 1.307 RESID 156 (E): C 178.036 178.036 178.838 -0.802 RESID 156 (E): CA 61.278 61.278 58.302 2.976 RESID 156 (E): CB 27.452 27.452 28.907 -1.455 RESID 156 (E): H 8.025 8.025 7.927 0.098 RESID 157 (S): N 113.391 113.391 116.019 -2.628 RESID 157 (S): C 175.299 175.299 175.851 -0.552 RESID 157 (S): CA 62.373 62.373 62.049 0.324 RESID 157 (S): CB 60.854 60.854 63.218 -2.364 RESID 157 (S): H 7.629 7.629 7.370 0.259 RESID 158 (V): N 120.493 120.493 121.157 -0.664 RESID 158 (V): C 173.977 173.977 177.481 -3.504 RESID 158 (V): CA 65.729 65.729 64.171 1.558 RESID 158 (V): CB 29.609 29.609 30.905 -1.296 RESID 158 (V): H 7.374 7.374 7.476 -0.102 RESID 159 (D): N 123.215 123.215 121.966 1.249 RESID 159 (D): C 177.696 177.696 177.537 0.159 RESID 159 (D): CA 56.619 56.619 56.688 -0.069 RESID 159 (D): CB 39.918 39.918 40.989 -1.071 RESID 159 (D): H 8.309 8.309 8.441 -0.132 RESID 160 (K): N 115.648 115.648 118.075 -2.427 RESID 160 (K): C 174.839 174.839 175.401 -0.562 RESID 160 (K): CA 55.101 55.101 55.641 -0.540 RESID 160 (K): CB 30.488 30.488 32.946 -2.458 RESID 160 (K): H 7.541 7.541 7.412 0.129 RESID 161 (E): N 113.911 113.911 119.191 -5.280 RESID 161 (E): C 175.781 175.781 176.190 -0.409 RESID 161 (E): CA 56.779 56.779 58.007 -1.228 RESID 161 (E): CB 25.054 25.054 28.262 -3.208 RESID 161 (E): H 7.842 7.842 7.777 0.065 RESID 162 (M): N 118.882 118.882 118.487 0.395 RESID 162 (M): C 176.597 176.597 176.947 -0.350 RESID 162 (M): CA 52.646 52.646 56.087 -3.441 RESID 162 (M): CB 30.488 30.488 33.766 -3.278 RESID 162 (M): H 8.420 8.420 8.592 -0.172 RESID 163 (Q): N 119.366 119.366 117.633 1.733 RESID 163 (Q): C 177.397 177.397 177.514 -0.117 RESID 163 (Q): CA 59.176 59.176 58.520 0.656 RESID 163 (Q): CB 26.093 26.093 26.785 -0.692 RESID 163 (Q): H 8.615 8.615 8.357 0.258 RESID 164 (V): N 116.957 116.957 120.956 -3.999 RESID 164 (V): C 175.459 175.459 177.242 -1.783 RESID 164 (V): CA 62.852 62.852 65.437 -2.585 RESID 164 (V): CB 30.089 30.089 31.494 -1.405 RESID 164 (V): H 7.938 7.938 7.969 -0.031 RESID 165 (L): N 117.124 117.124 120.170 -3.046 RESID 165 (L): C 177.714 177.714 178.458 -0.744 RESID 165 (L): CA 55.683 55.683 58.232 -2.549 RESID 165 (L): CB 39.678 39.678 41.781 -2.103 RESID 165 (L): H 7.741 7.741 7.470 0.271 RESID 166 (V): N 119.434 119.434 117.274 2.160 RESID 166 (V): C 176.817 176.817 177.984 -1.167 RESID 166 (V): CA 66.848 66.848 65.277 1.571 RESID 166 (V): CB 29.370 29.370 31.139 -1.769 RESID 166 (V): H 7.342 7.342 8.373 -1.031 RESID 167 (S): N 110.775 110.775 116.743 -5.968 RESID 167 (S): C 176.737 176.737 176.649 0.088 RESID 167 (S): CA 60.215 60.215 62.377 -2.162 RESID 167 (S): CB 61.654 61.654 62.657 -1.002 RESID 167 (S): H 8.099 8.099 7.876 0.223 RESID 168 (R): N 122.916 122.916 120.729 2.187 RESID 168 (R): C 175.439 175.439 178.059 -2.620 RESID 168 (R): CA 60.615 60.615 58.016 2.599 RESID 168 (R): CB 28.011 28.011 29.893 -1.882 RESID 168 (R): H 6.596 6.596 7.823 -1.227 RESID 169 (I): N 118.335 118.335 120.405 -2.070 RESID 169 (I): C 177.779 177.779 177.722 0.057 RESID 169 (I): CA 64.131 64.131 65.295 -1.164 RESID 169 (I): CB 36.961 36.961 37.617 -0.656 RESID 169 (I): H 7.928 7.928 7.545 0.383 RESID 170 (A): N 119.271 119.271 121.104 -1.833 RESID 170 (A): C 179.195 179.195 179.243 -0.048 RESID 170 (A): CA 53.902 53.902 55.308 -1.406 RESID 170 (A): CB 16.824 16.824 17.857 -1.033 RESID 170 (A): H 7.672 7.672 8.261 -0.589 RESID 171 (A): N 120.393 120.393 121.597 -1.204 RESID 171 (A): C 180.833 180.833 179.653 1.180 RESID 171 (A): CA 54.142 54.142 54.616 -0.474 RESID 171 (A): CB 16.504 16.504 17.791 -1.287 RESID 171 (A): H 7.258 7.258 7.306 -0.048 RESID 172 (W): N 121.501 121.501 118.571 2.930 RESID 172 (W): C 179.350 179.350 178.479 0.871 RESID 172 (W): CA 57.019 57.019 58.748 -1.729 RESID 172 (W): CB 27.292 27.292 28.756 -1.464 RESID 172 (W): H 8.936 8.936 7.802 1.134 RESID 173 (M): N 117.211 117.211 119.640 -2.429 RESID 173 (M): C 176.158 176.158 178.198 -2.040 RESID 173 (M): CA 60.238 60.238 59.270 0.968 RESID 173 (M): CB 28.833 28.833 33.024 -4.191 RESID 173 (M): H 8.885 8.885 8.548 0.337 RESID 174 (A): N 120.901 120.901 120.043 0.858 RESID 174 (A): C 178.875 178.875 179.504 -0.629 RESID 174 (A): CA 54.861 54.861 55.452 -0.591 RESID 174 (A): CB 16.687 16.687 18.231 -1.544 RESID 174 (A): H 8.206 8.206 8.490 -0.284 RESID 175 (T): N 116.591 116.591 113.473 3.118 RESID 175 (T): C 174.782 174.782 176.674 -1.892 RESID 175 (T): CA 66.209 66.209 65.340 0.869 RESID 175 (T): CB 68.046 68.046 68.619 -0.573 RESID 175 (T): H 8.530 8.530 7.845 0.685 RESID 176 (Y): N 123.375 123.375 123.946 -0.571 RESID 176 (Y): C 179.255 179.255 176.961 2.294 RESID 176 (Y): CA 62.373 62.373 60.501 1.872 RESID 176 (Y): CB 37.863 37.863 38.885 -1.022 RESID 176 (Y): H 8.822 8.822 7.998 0.824 RESID 177 (L): N 119.511 119.511 121.675 -2.164 RESID 177 (L): C 177.979 177.979 178.138 -0.159 RESID 177 (L): CA 58.457 58.457 58.717 -0.260 RESID 177 (L): CB 41.276 41.276 41.880 -0.604 RESID 177 (L): H 8.759 8.759 8.746 0.013 RESID 178 (N): N 117.233 117.233 116.395 0.838 RESID 178 (N): C 176.021 176.021 176.422 -0.401 RESID 178 (N): CA 55.843 55.843 56.040 -0.197 RESID 178 (N): CB 38.103 38.103 38.396 -0.293 RESID 178 (N): H 8.333 8.333 7.844 0.489 RESID 179 (D): N 115.264 115.264 118.694 -3.430 RESID 179 (D): C 177.557 177.557 176.737 0.820 RESID 179 (D): CA 55.900 55.900 56.422 -0.522 RESID 179 (D): CB 39.279 39.279 41.554 -2.275 RESID 179 (D): H 8.451 8.451 7.754 0.697 RESID 180 (H): N 111.728 111.728 117.708 -5.980 RESID 180 (H): C 175.479 175.479 177.004 -1.525 RESID 180 (H): CA 55.421 55.421 57.402 -1.981 RESID 180 (H): CB 29.609 29.609 32.322 -2.713 RESID 180 (H): H 8.073 8.073 7.929 0.144 RESID 181 (L): N 116.833 116.833 121.175 -4.342 RESID 181 (L): C 176.160 176.160 178.799 -2.639 RESID 181 (L): CA 55.021 55.021 58.511 -3.490 RESID 181 (L): CB 41.756 41.756 41.928 -0.172 RESID 181 (L): H 7.183 7.183 7.440 -0.257 RESID 182 (E): N 121.364 121.364 118.396 2.968 RESID 182 (E): CA 61.014 61.014 61.673 -0.659 RESID 182 (E): CB 25.956 25.956 27.668 -1.712 RESID 182 (E): H 8.596 8.596 8.772 -0.176 RESID 184 (W): N 117.804 117.804 120.176 -2.372 RESID 184 (W): C 179.217 179.217 177.706 1.511 RESID 184 (W): CA 65.672 65.672 59.326 6.346 RESID 184 (W): CB 29.073 29.073 30.443 -1.370 RESID 184 (W): H 7.070 7.070 7.507 -0.437 RESID 185 (I): N 121.825 121.825 120.128 1.697 RESID 185 (I): C 178.655 178.655 178.404 0.251 RESID 185 (I): CA 65.272 65.272 65.389 -0.117 RESID 185 (I): CB 35.945 35.945 37.905 -1.960 RESID 185 (I): H 8.396 8.396 8.644 -0.248 RESID 186 (Q): N 116.489 116.489 116.304 0.185 RESID 186 (Q): C 179.035 179.035 176.771 2.264 RESID 186 (Q): CA 57.818 57.818 57.572 0.246 RESID 186 (Q): CB 26.813 26.813 28.051 -1.238 RESID 186 (Q): H 8.374 8.374 7.736 0.638 RESID 187 (E): N 118.764 118.764 119.707 -0.943 RESID 187 (E): C 176.458 176.458 177.466 -1.008 RESID 187 (E): CA 57.019 57.019 57.071 -0.051 RESID 187 (E): CB 28.411 28.411 30.442 -2.031 RESID 187 (E): H 7.515 7.515 7.595 -0.080 RESID 188 (N): N 116.561 116.561 115.942 0.619 RESID 188 (N): C 173.620 173.620 174.713 -1.093 RESID 188 (N): CA 52.863 52.863 53.053 -0.190 RESID 188 (N): CB 36.721 36.721 39.742 -3.021 RESID 188 (N): H 7.092 7.092 7.857 -0.765 RESID 189 (G): N 104.897 104.897 104.572 0.325 RESID 189 (G): C 175.658 175.658 173.017 2.641 RESID 189 (G): CA 44.792 44.792 44.478 0.314 RESID 189 (G): H 7.339 7.339 7.432 -0.093 RESID 190 (G): N 108.292 108.292 109.908 -1.616 RESID 190 (G): C 173.021 173.021 174.875 -1.854 RESID 190 (G): CA 43.354 43.354 44.923 -1.569 RESID 190 (G): H 8.462 8.462 9.324 -0.862 RESID 191 (W): N 118.031 118.031 121.225 -3.194 RESID 191 (W): C 178.136 178.136 177.325 0.811 RESID 191 (W): CA 59.416 59.416 60.072 -0.656 RESID 191 (W): CB 28.650 28.650 28.941 -0.291 RESID 191 (W): H 8.673 8.673 8.386 0.287 RESID 192 (D): N 117.298 117.298 118.767 -1.469 RESID 192 (D): C 179.058 179.058 177.772 1.286 RESID 192 (D): CA 56.859 56.859 56.438 0.421 RESID 192 (D): CB 39.279 39.279 39.720 -0.441 RESID 192 (D): H 8.846 8.846 8.015 0.831 RESID 193 (T): N 116.061 116.061 113.002 3.059 RESID 193 (T): C 174.979 174.979 176.136 -1.157 RESID 193 (T): CA 65.649 65.649 64.098 1.551 RESID 193 (T): CB 67.327 67.327 68.402 -1.075 RESID 193 (T): H 7.431 7.431 7.587 -0.156 RESID 194 (F): N 121.789 121.789 123.354 -1.565 RESID 194 (F): C 176.418 176.418 176.645 -0.227 RESID 194 (F): CA 61.014 61.014 61.110 -0.096 RESID 194 (F): CB 36.881 36.881 39.293 -2.412 RESID 194 (F): H 6.527 6.527 8.029 -1.502 RESID 195 (V): N 116.988 116.988 117.267 -0.279 RESID 195 (V): C 178.078 178.078 178.179 -0.101 RESID 195 (V): CA 65.752 65.752 65.687 0.065 RESID 195 (V): CB 30.488 30.488 30.846 -0.358 RESID 195 (V): H 7.747 7.747 8.122 -0.375 RESID 196 (E): N 120.171 120.171 119.728 0.443 RESID 196 (E): C 177.976 177.976 178.388 -0.412 RESID 196 (E): CA 58.320 58.320 59.200 -0.880 RESID 196 (E): CB 28.673 28.673 29.147 -0.474 RESID 196 (E): H 7.497 7.497 7.757 -0.260 RESID 197 (L): N 117.210 117.210 114.388 2.822 RESID 197 (L): C 178.376 178.376 176.472 1.904 RESID 197 (L): CA 55.900 55.900 55.588 0.312 RESID 197 (L): CB 42.395 42.395 40.287 2.108 RESID 197 (L): H 7.626 7.626 7.426 0.200 RESID 198 (Y): N 115.681 115.681 119.717 -4.036 RESID 198 (Y): C 176.577 176.577 176.054 0.523 RESID 198 (Y): CA 58.377 58.377 58.689 -0.312 RESID 198 (Y): CB 37.521 37.521 40.490 -2.969 RESID 198 (Y): H 8.081 8.081 7.574 0.507 RESID 199 (G): N 108.201 108.201 106.177 2.024 RESID 199 (G): C 173.640 173.640 175.044 -1.404 RESID 199 (G): CA 44.553 44.553 45.407 -0.854 RESID 199 (G): H 8.032 8.032 8.424 -0.392 RESID 200 (N): N 118.385 118.385 120.244 -1.859 RESID 200 (N): C 175.081 175.081 175.862 -0.781 RESID 200 (N): CA 52.784 52.784 53.678 -0.894 RESID 200 (N): CB 37.441 37.441 39.610 -2.169 RESID 200 (N): H 8.300 8.300 7.961 0.339 N HA C CA CB H RESID 6 (Q): 3.567 ----- 0.212 -0.247 1.546 -0.279 RESID 7 (S): 0.672 ----- -0.071 -4.815 -0.996 -0.771 RESID 8 (N): -1.095 ----- 0.105 -2.698 -1.687 0.487 RESID 9 (R): -2.429 ----- -1.526 -1.347 1.130 -0.698 RESID 10 (E): -2.430 ----- 0.250 -3.838 -0.145 -0.436 RESID 11 (L): -0.505 ----- -0.895 -0.590 -1.435 0.251 RESID 12 (V): -2.147 ----- -2.192 -0.146 -0.294 -0.549 RESID 13 (V): 1.047 ----- 1.199 0.129 -2.081 0.335 RESID 14 (D): -2.422 ----- -0.779 0.058 1.196 -0.051 RESID 15 (F): -1.064 ----- 0.357 1.386 -0.505 -0.046 RESID 16 (L): -3.774 ----- -2.820 -0.633 -1.423 0.870 RESID 17 (S): -1.740 ----- 0.535 -0.003 -1.914 0.013 RESID 18 (Y): 1.807 ----- 1.162 -1.609 -2.093 0.182 RESID 19 (K): 1.555 ----- 1.441 -1.128 -3.831 0.907 RESID 20 (L): -2.128 ----- 2.289 1.091 -2.326 0.376 RESID 21 (S): 5.075 ----- 3.820 1.713 -0.633 0.784 RESID 22 (Q): 1.405 ----- 1.451 0.164 -2.275 0.159 RESID 23 (K): -0.199 ----- 0.328 -3.059 -3.383 -0.996 RESID 24 (G): -2.856 ----- 0.998 -1.067 ----- -0.783 RESID 25 (Y): 2.399 ----- 0.397 1.751 0.864 0.355 RESID 26 (S): -5.771 ----- -1.633 -1.416 -0.573 0.589 RESID 27 (W): 5.093 ----- -3.309 0.475 -0.062 0.904 RESID 28 (S): -1.355 ----- -2.645 5.554 -0.402 0.247 RESID 29 (Q): 0.659 ----- 0.206 -2.312 -1.050 -0.070 RESID 30 (F): -4.585 ----- 0.902 -2.882 -1.385 -0.901 RESID 87 (A): 1.401 ----- -1.191 -2.315 -1.770 -0.553 RESID 88 (A): 0.696 ----- -0.425 3.822 0.216 0.308 RESID 89 (V): 0.426 ----- 0.297 -4.098 -0.412 -0.084 RESID 90 (K): 1.701 ----- -2.730 -3.358 -2.788 0.218 RESID 91 (Q): -3.111 ----- -1.089 -0.419 -0.608 0.195 RESID 92 (A): -3.706 ----- -0.262 -1.061 -1.507 -0.583 RESID 93 (L): 1.925 ----- -0.133 0.601 0.114 0.351 RESID 94 (R): -1.980 ----- -0.095 0.258 -1.534 0.351 RESID 95 (E): -3.536 ----- 0.667 -1.379 -1.188 -0.419 RESID 96 (A): 2.097 ----- 1.291 -0.624 -0.572 1.066 RESID 97 (G): 1.174 ----- 1.775 -1.452 ----- 0.924 RESID 98 (D): 0.043 ----- -0.196 -0.314 -2.452 -0.289 RESID 99 (E): 0.767 ----- 0.781 -5.304 -1.239 0.048 RESID 100 (F): 2.290 ----- 1.124 -2.554 0.230 0.521 RESID 101 (E): -4.105 ----- -1.726 -2.626 -1.255 -0.475 RESID 102 (L): 0.222 ----- ----- -1.401 -0.771 -0.450 RESID 103 (R): -2.900 ----- -0.522 0.641 -0.119 -0.286 RESID 104 (Y): -0.858 ----- -2.676 -0.731 -1.966 -0.110 RESID 105 (R): 1.137 ----- 1.586 0.986 -1.336 -1.367 RESID 106 (R): -0.683 ----- 1.278 1.567 -2.834 0.764 RESID 107 (A): -0.694 ----- -2.210 0.435 0.308 0.165 RESID 108 (F): 0.364 ----- 0.246 -1.374 2.557 0.365 RESID 109 (S): -2.422 ----- 0.860 -1.734 -2.133 -0.090 RESID 110 (D): -3.371 ----- 0.019 -1.270 -2.690 -0.153 RESID 111 (L): 1.134 ----- -0.036 -1.186 -0.935 -0.582 RESID 112 (T): -2.817 ----- -0.289 -0.948 -0.850 0.427 RESID 113 (S): -2.956 ----- -1.354 -1.770 -0.683 0.041 RESID 114 (Q): -4.186 ----- -2.169 -1.910 -0.409 -0.623 RESID 115 (L): 0.541 ----- -1.157 -1.147 -0.083 -0.760 RESID 116 (H): 3.932 ----- -0.146 -0.922 -0.673 0.504 RESID 117 (I): 7.668 ----- 0.790 -0.999 0.992 0.639 RESID 118 (T): -3.628 ----- ----- -2.287 -5.414 0.035 RESID 120 (G): 1.630 ----- 6.939 -1.258 ----- 0.432 RESID 121 (T): -3.045 ----- 4.441 -0.170 -2.664 -0.428 RESID 122 (A): -4.453 ----- 0.752 -0.966 -2.112 -0.341 RESID 123 (Y): 5.437 ----- -1.365 1.590 -2.277 1.370 RESID 124 (Q): -6.208 ----- -0.299 -0.516 -1.892 1.165 RESID 125 (S): -1.327 ----- 3.388 -0.186 -1.364 -0.332 RESID 126 (F): -10.245 ----- -1.993 0.319 -1.335 -1.482 RESID 127 (E): 0.698 ----- -2.124 -1.545 -0.125 0.520 RESID 128 (Q): -4.689 ----- -0.307 -0.456 -1.394 -0.585 RESID 129 (V): -1.404 ----- -0.444 -1.265 -1.167 -0.686 RESID 130 (V): 0.383 ----- 0.159 -0.689 -0.946 -0.225 RESID 131 (N): -0.144 ----- 1.628 -1.951 -2.339 -0.062 RESID 132 (E): -1.177 ----- 0.834 -0.901 -1.845 -0.195 RESID 133 (L): 1.700 ----- -0.152 -0.692 -1.713 0.193 RESID 134 (F): -5.003 ----- -1.456 -3.180 -0.045 -0.277 RESID 135 (R): 5.861 ----- -0.321 0.404 -2.366 -0.711 RESID 136 (D): 0.263 ----- -1.680 -1.080 -4.974 0.956 RESID 137 (G): -0.222 ----- -1.400 -1.798 ----- -0.906 RESID 138 (V): -2.585 ----- -0.759 0.164 1.361 -0.249 RESID 139 (N): -6.405 ----- -0.732 -0.348 -1.914 -1.593 RESID 140 (W): -8.497 ----- 0.331 0.683 -0.562 -0.810 RESID 141 (G): -0.238 ----- 1.849 0.150 ----- -0.651 RESID 142 (R): -1.112 ----- -0.691 -0.532 -0.399 0.451 RESID 143 (I): 1.254 ----- 0.547 1.615 -2.255 -0.367 RESID 144 (V): 1.807 ----- -0.161 0.912 -0.136 1.016 RESID 145 (A): -1.777 ----- -0.957 -1.059 -1.251 0.107 RESID 146 (F): -0.628 ----- 2.281 -0.519 -1.118 -0.281 RESID 147 (F): 2.351 ----- -0.301 -3.004 1.090 -0.454 RESID 148 (S): -1.904 ----- 1.104 0.870 -0.482 0.318 RESID 149 (F): 3.141 ----- -1.775 -1.854 -1.102 0.807 RESID 150 (G): -0.032 ----- 0.209 0.406 ----- 0.070 RESID 151 (G): -2.442 ----- -1.201 0.313 ----- 0.470 RESID 152 (A): 0.416 ----- -1.722 -0.289 -1.417 0.249 RESID 153 (L): -1.233 ----- 1.302 -0.888 -1.061 0.402 RESID 154 (C): 0.633 ----- 0.560 -2.469 -1.802 -0.354 RESID 155 (V): -3.283 ----- -2.658 -0.657 -0.216 0.505 RESID 156 (E): 1.307 ----- -0.802 2.976 -1.455 0.098 RESID 157 (S): -2.628 ----- -0.552 0.324 -2.364 0.259 RESID 158 (V): -0.664 ----- -3.504 1.558 -1.296 -0.102 RESID 159 (D): 1.249 ----- 0.159 -0.069 -1.071 -0.132 RESID 160 (K): -2.427 ----- -0.562 -0.540 -2.458 0.129 RESID 161 (E): -5.280 ----- -0.409 -1.228 -3.208 0.065 RESID 162 (M): 0.395 ----- -0.350 -3.441 -3.278 -0.172 RESID 163 (Q): 1.733 ----- -0.117 0.656 -0.692 0.258 RESID 164 (V): -3.999 ----- -1.783 -2.585 -1.405 -0.031 RESID 165 (L): -3.046 ----- -0.744 -2.549 -2.103 0.271 RESID 166 (V): 2.160 ----- -1.167 1.571 -1.769 -1.031 RESID 167 (S): -5.968 ----- 0.088 -2.162 -1.002 0.223 RESID 168 (R): 2.187 ----- -2.620 2.599 -1.882 -1.227 RESID 169 (I): -2.070 ----- 0.057 -1.164 -0.656 0.383 RESID 170 (A): -1.833 ----- -0.048 -1.406 -1.033 -0.589 RESID 171 (A): -1.204 ----- 1.180 -0.474 -1.287 -0.048 RESID 172 (W): 2.930 ----- 0.871 -1.729 -1.464 1.134 RESID 173 (M): -2.429 ----- -2.040 0.968 -4.191 0.337 RESID 174 (A): 0.858 ----- -0.629 -0.591 -1.544 -0.284 RESID 175 (T): 3.118 ----- -1.892 0.869 -0.573 0.685 RESID 176 (Y): -0.571 ----- 2.294 1.872 -1.022 0.824 RESID 177 (L): -2.164 ----- -0.159 -0.260 -0.604 0.013 RESID 178 (N): 0.838 ----- -0.401 -0.197 -0.293 0.489 RESID 179 (D): -3.430 ----- 0.820 -0.522 -2.275 0.697 RESID 180 (H): -5.980 ----- -1.525 -1.981 -2.713 0.144 RESID 181 (L): -4.342 ----- -2.639 -3.490 -0.172 -0.257 RESID 182 (E): 2.968 ----- ----- -0.659 -1.712 -0.176 RESID 184 (W): -2.372 ----- 1.511 6.346 -1.370 -0.437 RESID 185 (I): 1.697 ----- 0.251 -0.117 -1.960 -0.248 RESID 186 (Q): 0.185 ----- 2.264 0.246 -1.238 0.638 RESID 187 (E): -0.943 ----- -1.008 -0.051 -2.031 -0.080 RESID 188 (N): 0.619 ----- -1.093 -0.190 -3.021 -0.765 RESID 189 (G): 0.325 ----- 2.641 0.314 ----- -0.093 RESID 190 (G): -1.616 ----- -1.854 -1.569 ----- -0.862 RESID 191 (W): -3.194 ----- 0.811 -0.656 -0.291 0.287 RESID 192 (D): -1.469 ----- 1.286 0.421 -0.441 0.831 RESID 193 (T): 3.059 ----- -1.157 1.551 -1.075 -0.156 RESID 194 (F): -1.565 ----- -0.227 -0.096 -2.412 -1.502 RESID 195 (V): -0.279 ----- -0.101 0.065 -0.358 -0.375 RESID 196 (E): 0.443 ----- -0.412 -0.880 -0.474 -0.260 RESID 197 (L): 2.822 ----- 1.904 0.312 2.108 0.200 RESID 198 (Y): -4.036 ----- 0.523 -0.312 -2.969 0.507 RESID 199 (G): 2.024 ----- -1.404 -0.854 ----- -0.392 RESID 200 (N): -1.859 ----- -0.781 -0.894 -2.169 0.339 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 138 Average Difference: 0.772 +/- 2.867 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: 1.554 ppm Count: 135 Average Difference: 0.133 +/- 1.554 ppm DATA CS_STAT_INFO CA RMS: 1.768 ppm Count: 138 Average Difference: 0.579 +/- 1.677 ppm DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 128 Average Difference: 1.234 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 138 Average Difference: 0.014 +/- 0.583 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.900 -4.729 RESID 5 (S): C 174.320 174.320 174.567 -0.247 RESID 5 (S): CA 57.898 57.898 58.543 -0.645 RESID 5 (S): CB 62.533 62.533 63.718 -1.185 RESID 5 (S): H 8.224 8.224 8.683 -0.459 RESID 6 (Q): N 122.369 122.369 118.310 4.059 RESID 6 (Q): C 176.418 176.418 176.273 0.145 RESID 6 (Q): CA 55.900 55.900 56.060 -0.160 RESID 6 (Q): CB 28.810 28.810 27.307 1.503 RESID 6 (Q): H 8.337 8.337 8.481 -0.144 RESID 7 (S): N 116.584 116.584 115.206 1.378 RESID 7 (S): C 175.859 175.859 175.483 0.376 RESID 7 (S): CA 56.260 56.260 60.972 -4.712 RESID 7 (S): CB 61.916 61.916 62.858 -0.942 RESID 7 (S): H 8.221 8.221 9.012 -0.791 RESID 8 (N): N 119.373 119.373 119.930 -0.557 RESID 8 (N): C 177.259 177.259 176.886 0.373 RESID 8 (N): CA 53.207 53.207 55.410 -2.203 RESID 8 (N): CB 36.664 36.664 38.696 -2.032 RESID 8 (N): H 8.375 8.375 7.814 0.561 RESID 9 (R): N 119.039 119.039 121.739 -2.700 RESID 9 (R): C 176.977 176.977 178.517 -1.540 RESID 9 (R): CA 58.006 58.006 59.249 -1.243 RESID 9 (R): CB 31.310 31.310 30.216 1.094 RESID 9 (R): H 7.815 7.815 8.787 -0.972 RESID 10 (E): N 117.158 117.158 119.211 -2.053 RESID 10 (E): C 179.475 179.475 179.189 0.286 RESID 10 (E): CA 55.497 55.497 59.119 -3.622 RESID 10 (E): CB 28.993 28.993 29.093 -0.100 RESID 10 (E): H 7.949 7.949 8.341 -0.392 RESID 11 (L): N 119.880 119.880 120.231 -0.351 RESID 11 (L): C 178.096 178.096 178.737 -0.641 RESID 11 (L): CA 57.201 57.201 57.715 -0.514 RESID 11 (L): CB 39.918 39.918 41.460 -1.542 RESID 11 (L): H 7.807 7.807 7.324 0.483 RESID 12 (V): N 117.702 117.702 119.705 -2.003 RESID 12 (V): C 176.377 176.377 178.526 -2.149 RESID 12 (V): CA 67.088 67.088 67.197 -0.109 RESID 12 (V): CB 30.968 30.968 31.067 -0.099 RESID 12 (V): H 7.690 7.690 8.080 -0.390 RESID 13 (V): N 116.258 116.258 115.580 0.678 RESID 13 (V): C 178.416 178.416 177.295 1.121 RESID 13 (V): CA 65.912 65.912 66.164 -0.252 RESID 13 (V): CB 28.593 28.593 30.815 -2.222 RESID 13 (V): H 8.225 8.225 7.983 0.242 RESID 14 (D): N 120.362 120.362 121.885 -1.523 RESID 14 (D): C 177.040 177.040 177.926 -0.886 RESID 14 (D): CA 57.978 57.978 57.651 0.327 RESID 14 (D): CB 42.258 42.258 41.193 1.065 RESID 14 (D): H 7.967 7.967 7.669 0.298 RESID 15 (F): N 119.747 119.747 120.613 -0.866 RESID 15 (F): C 177.876 177.876 177.209 0.667 RESID 15 (F): CA 62.475 62.475 61.377 1.098 RESID 15 (F): CB 38.582 38.582 39.328 -0.746 RESID 15 (F): H 8.308 8.308 8.289 0.019 RESID 16 (L): N 116.203 116.203 120.098 -3.895 RESID 16 (L): C 175.618 175.618 178.501 -2.883 RESID 16 (L): CA 57.578 57.578 58.262 -0.684 RESID 16 (L): CB 40.340 40.340 41.864 -1.524 RESID 16 (L): H 8.718 8.718 8.312 0.406 RESID 17 (S): N 113.607 113.607 115.051 -1.444 RESID 17 (S): C 176.980 176.980 176.377 0.603 RESID 17 (S): CA 62.150 62.150 62.200 -0.050 RESID 17 (S): CB 60.854 60.854 62.911 -2.057 RESID 17 (S): H 8.338 8.338 8.179 0.159 RESID 18 (Y): N 124.591 124.591 122.473 2.118 RESID 18 (Y): C 177.996 177.996 177.582 0.414 RESID 18 (Y): CA 59.279 59.279 60.927 -1.648 RESID 18 (Y): CB 36.345 36.345 38.299 -1.954 RESID 18 (Y): H 8.228 8.228 8.048 0.180 RESID 19 (K): N 119.761 119.761 118.851 0.910 RESID 19 (K): C 179.841 179.841 178.747 1.094 RESID 19 (K): CA 56.083 56.083 57.774 -1.691 RESID 19 (K): CB 28.650 28.650 32.087 -3.437 RESID 19 (K): H 8.230 8.230 7.478 0.752 RESID 20 (L): N 118.077 118.077 118.892 -0.815 RESID 20 (L): C 179.654 179.654 176.897 2.757 RESID 20 (L): CA 57.978 57.978 56.272 1.706 RESID 20 (L): CB 39.438 39.438 41.782 -2.344 RESID 20 (L): H 8.534 8.534 7.640 0.894 RESID 21 (S): N 117.073 117.073 111.455 5.618 RESID 21 (S): C 178.204 178.204 174.429 3.775 RESID 21 (S): CA 60.375 60.375 57.887 2.488 RESID 21 (S): CB 61.836 61.836 62.616 -0.780 RESID 21 (S): H 8.239 8.239 7.163 1.076 RESID 22 (Q): N 122.767 122.767 121.865 0.902 RESID 22 (Q): C 176.997 176.997 175.708 1.289 RESID 22 (Q): CA 57.578 57.578 57.457 0.121 RESID 22 (Q): CB 27.132 27.132 29.731 -2.599 RESID 22 (Q): H 7.632 7.632 7.686 -0.054 RESID 23 (K): N 116.016 116.016 119.416 -3.400 RESID 23 (K): C 175.419 175.419 174.921 0.498 RESID 23 (K): CA 52.943 52.943 56.224 -3.281 RESID 23 (K): CB 31.048 31.048 33.588 -2.540 RESID 23 (K): H 7.167 7.167 8.394 -1.227 RESID 24 (G): N 105.329 105.329 111.853 -6.524 RESID 24 (G): C 173.680 173.680 173.196 0.484 RESID 24 (G): CA 44.313 44.313 44.503 -0.190 RESID 24 (G): H 7.504 7.504 8.057 -0.553 RESID 25 (Y): N 119.528 119.528 114.496 5.032 RESID 25 (Y): C 174.779 174.779 174.189 0.590 RESID 25 (Y): CA 57.761 57.761 54.484 3.277 RESID 25 (Y): CB 39.301 39.301 38.896 0.405 RESID 25 (Y): H 7.817 7.817 6.637 1.180 RESID 26 (S): N 115.815 115.815 120.622 -4.807 RESID 26 (S): C 173.860 173.860 175.350 -1.490 RESID 26 (S): CA 56.083 56.083 57.194 -1.111 RESID 26 (S): CB 63.275 63.275 63.758 -0.483 RESID 26 (S): H 8.475 8.475 7.860 0.615 RESID 27 (W): N 126.476 126.476 121.104 5.372 RESID 27 (W): C 174.141 174.141 177.532 -3.391 RESID 27 (W): CA 58.400 58.400 58.570 -0.170 RESID 27 (W): CB 29.210 29.210 29.177 0.033 RESID 27 (W): H 8.720 8.720 7.625 1.095 RESID 28 (S): N 114.011 114.011 114.272 -0.261 RESID 28 (S): C 172.859 172.859 175.491 -2.632 RESID 28 (S): CA 66.186 66.186 60.436 5.750 RESID 28 (S): CB 61.996 61.996 62.385 -0.389 RESID 28 (S): H 8.034 8.034 7.805 0.229 RESID 29 (Q): N 120.138 120.138 120.270 -0.132 RESID 29 (Q): C 177.250 177.250 176.964 0.286 RESID 29 (Q): CA 55.170 55.170 57.783 -2.613 RESID 29 (Q): CB 28.339 28.339 29.055 -0.716 RESID 29 (Q): H 7.323 7.323 7.356 -0.033 RESID 30 (F): N 113.775 113.775 118.619 -4.844 RESID 30 (F): C 176.814 176.814 176.480 0.334 RESID 30 (F): CA 56.163 56.163 59.493 -3.330 RESID 30 (F): CB 37.840 37.840 39.726 -1.886 RESID 30 (F): H 6.778 6.778 7.510 -0.732 RESID 87 (A): N 124.732 124.732 124.118 0.614 RESID 87 (A): C 175.941 175.941 177.050 -1.109 RESID 87 (A): CA 49.850 49.850 52.053 -2.203 RESID 87 (A): CB 17.566 17.566 19.402 -1.836 RESID 87 (A): H 8.079 8.079 8.694 -0.615 RESID 88 (A): N 121.664 121.664 120.640 1.024 RESID 88 (A): C 177.523 177.523 178.021 -0.498 RESID 88 (A): CA 56.151 56.151 52.453 3.699 RESID 88 (A): CB 17.463 17.463 17.390 0.073 RESID 88 (A): H 7.951 7.951 7.605 0.346 RESID 89 (V): N 119.415 119.415 118.693 0.722 RESID 89 (V): C 176.857 176.857 176.649 0.208 RESID 89 (V): CA 61.836 61.836 65.814 -3.978 RESID 89 (V): CB 31.071 31.071 31.415 -0.344 RESID 89 (V): H 8.161 8.161 8.403 -0.242 RESID 90 (K): N 121.221 121.221 119.280 1.941 RESID 90 (K): C 175.559 175.559 178.353 -2.794 RESID 90 (K): CA 56.083 56.083 59.913 -3.830 RESID 90 (K): CB 28.913 28.913 31.882 -2.969 RESID 90 (K): H 8.529 8.529 8.140 0.389 RESID 91 (Q): N 115.879 115.879 118.387 -2.508 RESID 91 (Q): C 176.950 176.950 178.044 -1.094 RESID 91 (Q): CA 57.921 57.921 58.314 -0.393 RESID 91 (Q): CB 27.235 27.235 27.995 -0.760 RESID 91 (Q): H 7.973 7.973 7.777 0.196 RESID 92 (A): N 119.538 119.538 123.357 -3.819 RESID 92 (A): C 179.537 179.537 179.796 -0.259 RESID 92 (A): CA 54.245 54.245 55.291 -1.046 RESID 92 (A): CB 16.767 16.767 18.184 -1.417 RESID 92 (A): H 7.661 7.661 8.087 -0.426 RESID 93 (L): N 120.236 120.236 118.339 1.897 RESID 93 (L): C 179.075 179.075 179.212 -0.137 RESID 93 (L): CA 57.787 57.787 57.018 0.769 RESID 93 (L): CB 40.557 40.557 40.481 0.076 RESID 93 (L): H 8.544 8.544 8.031 0.512 RESID 94 (R): N 118.361 118.361 120.816 -2.455 RESID 94 (R): C 178.396 178.396 178.464 -0.068 RESID 94 (R): CA 59.736 59.736 59.844 -0.108 RESID 94 (R): CB 28.091 28.091 29.720 -1.629 RESID 94 (R): H 8.057 8.057 8.167 -0.110 RESID 95 (E): N 115.851 115.851 119.240 -3.389 RESID 95 (E): C 179.794 179.794 179.066 0.728 RESID 95 (E): CA 58.217 58.217 59.860 -1.643 RESID 95 (E): CB 28.091 28.091 29.385 -1.294 RESID 95 (E): H 7.737 7.737 8.443 -0.706 RESID 96 (A): N 122.958 122.958 121.259 1.699 RESID 96 (A): C 181.313 181.313 180.142 1.171 RESID 96 (A): CA 54.302 54.302 55.208 -0.906 RESID 96 (A): CB 17.703 17.703 18.413 -0.710 RESID 96 (A): H 8.824 8.824 7.831 0.993 RESID 97 (G): N 108.363 108.363 107.446 0.917 RESID 97 (G): C 178.177 178.177 176.341 1.836 RESID 97 (G): CA 45.991 45.991 47.563 -1.572 RESID 97 (G): H 9.088 9.088 8.579 0.509 RESID 98 (D): N 122.197 122.197 122.445 -0.248 RESID 98 (D): C 178.715 178.715 179.008 -0.293 RESID 98 (D): CA 57.019 57.019 57.652 -0.633 RESID 98 (D): CB 38.479 38.479 40.707 -2.228 RESID 98 (D): H 8.102 8.102 8.496 -0.394 RESID 99 (E): N 120.103 120.103 119.527 0.576 RESID 99 (E): C 179.513 179.513 178.913 0.600 RESID 99 (E): CA 53.752 53.752 59.559 -5.806 RESID 99 (E): CB 28.491 28.491 29.845 -1.354 RESID 99 (E): H 8.115 8.115 8.254 -0.139 RESID 100 (F): N 120.218 120.218 117.874 2.344 RESID 100 (F): C 178.618 178.618 177.627 0.991 RESID 100 (F): CA 57.460 57.460 61.022 -3.562 RESID 100 (F): CB 40.336 40.336 40.073 0.263 RESID 100 (F): H 8.535 8.535 8.188 0.347 RESID 101 (E): N 117.531 117.531 121.537 -4.006 RESID 101 (E): C 177.339 177.339 179.067 -1.728 RESID 101 (E): CA 57.601 57.601 60.269 -2.667 RESID 101 (E): CB 28.593 28.593 29.848 -1.255 RESID 101 (E): H 8.032 8.032 8.599 -0.567 RESID 102 (L): N 116.641 116.641 116.142 0.499 RESID 102 (L): CA 56.588 56.588 57.943 -1.355 RESID 102 (L): CB 40.773 40.773 41.557 -0.784 RESID 102 (L): H 7.369 7.369 7.808 -0.439 RESID 103 (R): N 115.854 115.854 118.804 -2.950 RESID 103 (R): C 177.605 177.605 178.153 -0.548 RESID 103 (R): CA 58.987 58.987 58.436 0.551 RESID 103 (R): CB 31.150 31.150 31.255 -0.105 RESID 103 (R): H 7.472 7.472 7.725 -0.253 RESID 104 (Y): N 119.078 119.078 119.440 -0.362 RESID 104 (Y): C 174.962 174.962 177.589 -2.627 RESID 104 (Y): CA 60.841 60.841 61.291 -0.450 RESID 104 (Y): CB 36.628 36.628 38.665 -2.037 RESID 104 (Y): H 7.904 7.904 8.027 -0.123 RESID 105 (R): N 119.378 119.378 118.601 0.777 RESID 105 (R): C 178.395 178.395 177.008 1.387 RESID 105 (R): CA 57.921 57.921 56.995 0.926 RESID 105 (R): CB 27.794 27.794 29.252 -1.458 RESID 105 (R): H 7.195 7.195 8.543 -1.348 RESID 106 (R): N 118.875 118.875 119.557 -0.682 RESID 106 (R): C 177.257 177.257 175.982 1.275 RESID 106 (R): CA 56.915 56.915 55.288 1.627 RESID 106 (R): CB 27.554 27.554 30.447 -2.893 RESID 106 (R): H 8.452 8.452 7.884 0.568 RESID 107 (A): N 121.864 121.864 122.380 -0.516 RESID 107 (A): C 175.701 175.701 177.761 -2.060 RESID 107 (A): CA 54.644 54.644 54.225 0.419 RESID 107 (A): CB 17.063 17.063 16.749 0.314 RESID 107 (A): H 7.839 7.839 7.698 0.141 RESID 108 (F): N 121.984 121.984 121.459 0.525 RESID 108 (F): C 174.982 174.982 174.789 0.193 RESID 108 (F): CA 57.042 57.042 57.778 -0.736 RESID 108 (F): CB 39.838 39.838 37.061 2.777 RESID 108 (F): H 8.392 8.392 7.972 0.420 RESID 109 (S): N 114.585 114.585 117.379 -2.794 RESID 109 (S): C 175.421 175.421 174.607 0.814 RESID 109 (S): CA 55.044 55.044 57.294 -2.250 RESID 109 (S): CB 63.241 63.241 65.384 -2.143 RESID 109 (S): H 7.810 7.810 7.983 -0.173 RESID 110 (D): N 119.725 119.725 122.876 -3.151 RESID 110 (D): C 178.196 178.196 178.195 0.001 RESID 110 (D): CA 55.980 55.980 57.019 -1.039 RESID 110 (D): CB 37.840 37.840 40.659 -2.819 RESID 110 (D): H 8.380 8.380 8.612 -0.232 RESID 111 (L): N 120.827 120.827 120.096 0.731 RESID 111 (L): C 178.804 178.804 178.612 0.192 RESID 111 (L): CA 57.099 57.099 58.351 -1.252 RESID 111 (L): CB 40.797 40.797 41.787 -0.990 RESID 111 (L): H 7.783 7.783 8.474 -0.691 RESID 112 (T): N 109.101 109.101 110.415 -1.314 RESID 112 (T): C 177.157 177.157 177.025 0.132 RESID 112 (T): CA 64.690 64.690 65.987 -1.297 RESID 112 (T): CB 67.407 67.407 68.338 -0.931 RESID 112 (T): H 8.331 8.331 8.038 0.293 RESID 113 (S): N 115.811 115.811 118.141 -2.330 RESID 113 (S): C 175.319 175.319 176.793 -1.474 RESID 113 (S): CA 59.736 59.736 61.131 -1.395 RESID 113 (S): CB 62.213 62.213 62.965 -0.752 RESID 113 (S): H 7.645 7.645 7.679 -0.034 RESID 114 (Q): N 118.421 118.421 122.871 -4.450 RESID 114 (Q): C 175.978 175.978 178.003 -2.025 RESID 114 (Q): CA 56.459 56.459 58.366 -1.907 RESID 114 (Q): CB 28.011 28.011 28.506 -0.496 RESID 114 (Q): H 7.614 7.614 8.164 -0.550 RESID 115 (L): N 118.236 118.236 117.788 0.448 RESID 115 (L): C 176.198 176.198 177.339 -1.141 RESID 115 (L): CA 54.804 54.804 55.846 -1.042 RESID 115 (L): CB 42.555 42.555 42.696 -0.141 RESID 115 (L): H 7.383 7.383 8.232 -0.849 RESID 116 (H): N 119.694 119.694 116.015 3.679 RESID 116 (H): C 174.122 174.122 174.341 -0.219 RESID 116 (H): CA 56.379 56.379 57.394 -1.015 RESID 116 (H): CB 28.251 28.251 28.979 -0.728 RESID 116 (H): H 8.158 8.158 7.672 0.486 RESID 117 (I): N 122.347 122.347 114.220 8.127 RESID 117 (I): C 176.377 176.377 175.648 0.729 RESID 117 (I): CA 60.717 60.717 61.999 -1.282 RESID 117 (I): CB 37.224 37.224 35.690 1.534 RESID 117 (I): H 8.658 8.658 8.222 0.436 RESID 118 (T): N 115.798 115.798 118.623 -2.825 RESID 118 (T): CA 57.921 57.921 59.919 -1.998 RESID 118 (T): CB 63.434 63.434 68.602 -5.168 RESID 118 (T): H 8.227 8.227 8.155 0.072 RESID 120 (G): N 109.574 109.574 108.858 0.716 RESID 120 (G): C 180.495 180.495 173.816 6.679 RESID 120 (G): CA 44.393 44.393 45.741 -1.348 RESID 120 (G): H 8.429 8.429 8.245 0.184 RESID 121 (T): N 113.419 113.419 112.868 0.551 RESID 121 (T): C 178.096 178.096 175.226 2.870 RESID 121 (T): CA 62.041 62.041 63.333 -1.292 RESID 121 (T): CB 63.994 63.994 67.911 -3.917 RESID 121 (T): H 7.774 7.774 8.144 -0.370 RESID 122 (A): N 121.876 121.876 123.342 -1.466 RESID 122 (A): C 177.397 177.397 177.059 0.338 RESID 122 (A): CA 52.624 52.624 52.442 0.182 RESID 122 (A): CB 18.525 18.525 19.605 -1.079 RESID 122 (A): H 7.944 7.944 7.844 0.100 RESID 123 (Y): N 120.931 120.931 112.015 8.916 RESID 123 (Y): C 176.060 176.060 176.793 -0.733 RESID 123 (Y): CA 60.055 60.055 58.581 1.474 RESID 123 (Y): CB 36.482 36.482 38.096 -1.614 RESID 123 (Y): H 8.748 8.748 7.684 1.064 RESID 124 (Q): N 115.002 115.002 121.508 -6.506 RESID 124 (Q): C 178.098 178.098 178.137 -0.039 RESID 124 (Q): CA 58.640 58.640 59.120 -0.480 RESID 124 (Q): CB 26.516 26.516 28.513 -1.997 RESID 124 (Q): H 8.454 8.454 7.737 0.717 RESID 125 (S): N 114.135 114.135 115.495 -1.360 RESID 125 (S): C 179.557 179.557 176.071 3.486 RESID 125 (S): CA 61.357 61.357 61.356 0.001 RESID 125 (S): CB 61.357 61.357 62.609 -1.252 RESID 125 (S): H 7.283 7.283 7.683 -0.400 RESID 126 (F): N 113.327 113.327 123.701 -10.374 RESID 126 (F): C 174.879 174.879 176.844 -1.965 RESID 126 (F): CA 61.117 61.117 60.747 0.370 RESID 126 (F): CB 37.703 37.703 38.843 -1.140 RESID 126 (F): H 6.606 6.606 8.060 -1.454 RESID 127 (E): N 119.398 119.398 119.058 0.340 RESID 127 (E): C 176.857 176.857 178.793 -1.936 RESID 127 (E): CA 58.058 58.058 59.981 -1.923 RESID 127 (E): CB 28.890 28.890 29.243 -0.353 RESID 127 (E): H 8.546 8.546 7.801 0.745 RESID 128 (Q): N 114.754 114.754 119.266 -4.512 RESID 128 (Q): C 178.356 178.356 178.664 -0.308 RESID 128 (Q): CA 58.080 58.080 58.480 -0.400 RESID 128 (Q): CB 26.995 26.995 28.412 -1.417 RESID 128 (Q): H 7.525 7.525 8.081 -0.556 RESID 129 (V): N 118.194 118.194 119.577 -1.383 RESID 129 (V): C 177.756 177.756 178.706 -0.950 RESID 129 (V): CA 65.090 65.090 66.467 -1.377 RESID 129 (V): CB 30.249 30.249 31.348 -1.099 RESID 129 (V): H 7.036 7.036 7.998 -0.962 RESID 130 (V): N 119.459 119.459 119.735 -0.276 RESID 130 (V): C 177.714 177.714 177.635 0.079 RESID 130 (V): CA 65.409 65.409 66.021 -0.612 RESID 130 (V): CB 29.472 29.472 30.233 -0.761 RESID 130 (V): H 7.831 7.831 8.225 -0.394 RESID 131 (N): N 117.212 117.212 117.394 -0.182 RESID 131 (N): C 178.775 178.775 177.318 1.457 RESID 131 (N): CA 54.644 54.644 56.596 -1.952 RESID 131 (N): CB 36.265 36.265 38.544 -2.280 RESID 131 (N): H 8.374 8.374 8.509 -0.135 RESID 132 (E): N 118.393 118.393 119.628 -1.235 RESID 132 (E): C 179.097 179.097 178.921 0.176 RESID 132 (E): CA 57.978 57.978 58.753 -0.775 RESID 132 (E): CB 27.372 27.372 29.400 -2.028 RESID 132 (E): H 7.226 7.226 7.563 -0.337 RESID 133 (L): N 120.835 120.835 120.171 0.664 RESID 133 (L): C 178.016 178.016 177.688 0.328 RESID 133 (L): CA 56.802 56.802 57.266 -0.464 RESID 133 (L): CB 39.781 39.781 41.600 -1.819 RESID 133 (L): H 7.467 7.467 7.409 0.058 RESID 134 (F): N 112.847 112.847 117.561 -4.714 RESID 134 (F): C 176.258 176.258 176.862 -0.604 RESID 134 (F): CA 56.539 56.539 59.672 -3.133 RESID 134 (F): CB 37.863 37.863 38.279 -0.416 RESID 134 (F): H 6.926 6.926 7.272 -0.346 RESID 135 (R): N 123.664 123.664 117.951 5.713 RESID 135 (R): C 176.957 176.957 175.666 1.291 RESID 135 (R): CA 58.937 58.937 57.278 1.659 RESID 135 (R): CB 28.011 28.011 30.116 -2.105 RESID 135 (R): H 7.144 7.144 7.494 -0.350 RESID 136 (D): N 116.448 116.448 116.147 0.301 RESID 136 (D): C 175.339 175.339 176.640 -1.301 RESID 136 (D): CA 53.343 53.343 54.714 -1.371 RESID 136 (D): CB 39.598 39.598 44.349 -4.751 RESID 136 (D): H 8.607 8.607 7.572 1.035 RESID 137 (G): N 108.506 108.506 109.650 -1.144 RESID 137 (G): C 172.324 172.324 173.924 -1.600 RESID 137 (G): CA 42.795 42.795 44.961 -2.166 RESID 137 (G): H 7.468 7.468 8.396 -0.928 RESID 138 (V): N 120.519 120.519 124.664 -4.145 RESID 138 (V): C 174.160 174.160 174.711 -0.551 RESID 138 (V): CA 61.893 61.893 61.649 0.244 RESID 138 (V): CB 30.808 30.808 29.808 1.000 RESID 138 (V): H 8.181 8.181 8.383 -0.202 RESID 139 (N): N 115.573 115.573 123.126 -7.553 RESID 139 (N): C 174.959 174.959 175.570 -0.611 RESID 139 (N): CA 51.025 51.025 51.788 -0.763 RESID 139 (N): CB 38.639 38.639 40.253 -1.614 RESID 139 (N): H 6.261 6.261 7.562 -1.301 RESID 140 (W): N 118.231 118.231 126.847 -8.616 RESID 140 (W): C 177.976 177.976 177.695 0.281 RESID 140 (W): CA 60.135 60.135 59.813 0.322 RESID 140 (W): CB 29.609 29.609 30.138 -0.529 RESID 140 (W): H 8.413 8.413 9.102 -0.689 RESID 141 (G): N 106.238 106.238 105.975 0.263 RESID 141 (G): C 177.297 177.297 175.556 1.741 RESID 141 (G): CA 46.471 46.471 46.328 0.143 RESID 141 (G): H 8.494 8.494 8.994 -0.500 RESID 142 (R): N 121.156 121.156 122.566 -1.410 RESID 142 (R): C 177.457 177.457 178.173 -0.716 RESID 142 (R): CA 57.498 57.498 57.732 -0.234 RESID 142 (R): CB 29.609 29.609 30.146 -0.537 RESID 142 (R): H 8.104 8.104 7.702 0.402 RESID 143 (I): N 120.888 120.888 120.005 0.883 RESID 143 (I): C 177.756 177.756 177.247 0.509 RESID 143 (I): CA 65.889 65.889 64.314 1.575 RESID 143 (I): CB 35.603 35.603 37.851 -2.248 RESID 143 (I): H 7.696 7.696 8.165 -0.469 RESID 144 (V): N 120.958 120.958 119.343 1.615 RESID 144 (V): C 177.557 177.557 177.671 -0.114 RESID 144 (V): CA 67.088 67.088 66.654 0.434 RESID 144 (V): CB 30.089 30.089 30.159 -0.070 RESID 144 (V): H 8.229 8.229 7.465 0.764 RESID 145 (A): N 121.229 121.229 122.778 -1.549 RESID 145 (A): C 177.999 177.999 178.940 -0.941 RESID 145 (A): CA 54.062 54.062 54.974 -0.912 RESID 145 (A): CB 16.983 16.983 18.139 -1.156 RESID 145 (A): H 7.579 7.579 7.461 0.118 RESID 146 (F): N 119.338 119.338 119.960 -0.622 RESID 146 (F): C 179.432 179.432 177.119 2.313 RESID 146 (F): CA 61.169 61.169 61.786 -0.617 RESID 146 (F): CB 37.863 37.863 39.011 -1.148 RESID 146 (F): H 7.985 7.985 8.288 -0.303 RESID 147 (F): N 119.900 119.900 117.747 2.153 RESID 147 (F): C 177.399 177.399 177.676 -0.277 RESID 147 (F): CA 59.119 59.119 62.269 -3.150 RESID 147 (F): CB 39.438 39.438 38.316 1.122 RESID 147 (F): H 7.824 7.824 8.466 -0.642 RESID 148 (S): N 114.725 114.725 116.478 -1.753 RESID 148 (S): C 177.357 177.357 176.286 1.071 RESID 148 (S): CA 63.115 63.115 62.252 0.863 RESID 148 (S): CB 61.893 61.893 62.345 -0.452 RESID 148 (S): H 8.423 8.423 8.103 0.320 RESID 149 (F): N 124.361 124.361 121.344 3.017 RESID 149 (F): C 176.338 176.338 178.130 -1.792 RESID 149 (F): CA 59.336 59.336 61.151 -1.815 RESID 149 (F): CB 37.281 37.281 38.346 -1.065 RESID 149 (F): H 9.097 9.097 8.345 0.752 RESID 150 (G): N 105.935 105.935 106.079 -0.144 RESID 150 (G): C 176.398 176.398 176.230 0.168 RESID 150 (G): CA 47.030 47.030 46.717 0.313 RESID 150 (G): H 7.937 7.937 7.936 0.001 RESID 151 (G): N 107.449 107.449 109.854 -2.405 RESID 151 (G): C 174.300 174.300 175.567 -1.267 RESID 151 (G): CA 46.950 46.950 46.650 0.300 RESID 151 (G): H 8.803 8.803 8.450 0.353 RESID 152 (A): N 124.384 124.384 124.113 0.271 RESID 152 (A): C 177.636 177.636 179.407 -1.771 RESID 152 (A): CA 54.142 54.142 54.521 -0.379 RESID 152 (A): CB 17.063 17.063 18.472 -1.409 RESID 152 (A): H 8.232 8.232 8.179 0.053 RESID 153 (L): N 118.871 118.871 119.940 -1.069 RESID 153 (L): C 179.937 179.937 178.557 1.380 RESID 153 (L): CA 56.588 56.588 57.331 -0.743 RESID 153 (L): CB 40.660 40.660 41.651 -0.991 RESID 153 (L): H 8.159 8.159 7.766 0.393 RESID 154 (C): N 118.554 118.554 117.859 0.695 RESID 154 (C): C 177.332 177.332 176.697 0.635 RESID 154 (C): CA 60.296 60.296 62.944 -2.648 RESID 154 (C): CB 25.237 25.237 27.386 -2.149 RESID 154 (C): H 8.049 8.049 8.350 -0.301 RESID 155 (V): N 118.474 118.474 121.565 -3.091 RESID 155 (V): C 175.723 175.723 178.473 -2.750 RESID 155 (V): CA 66.129 66.129 66.682 -0.553 RESID 155 (V): CB 30.728 30.728 30.924 -0.196 RESID 155 (V): H 8.016 8.016 7.555 0.461 RESID 156 (E): N 119.114 119.114 118.084 1.030 RESID 156 (E): C 178.036 178.036 178.815 -0.779 RESID 156 (E): CA 61.278 61.278 58.378 2.900 RESID 156 (E): CB 27.452 27.452 28.975 -1.523 RESID 156 (E): H 8.025 8.025 7.943 0.082 RESID 157 (S): N 113.391 113.391 115.948 -2.557 RESID 157 (S): C 175.299 175.299 175.912 -0.613 RESID 157 (S): CA 62.373 62.373 62.079 0.294 RESID 157 (S): CB 60.854 60.854 63.294 -2.440 RESID 157 (S): H 7.629 7.629 7.392 0.237 RESID 158 (V): N 120.493 120.493 121.623 -1.130 RESID 158 (V): C 173.977 173.977 177.350 -3.373 RESID 158 (V): CA 65.729 65.729 64.459 1.270 RESID 158 (V): CB 29.609 29.609 31.050 -1.442 RESID 158 (V): H 7.374 7.374 7.636 -0.262 RESID 159 (D): N 123.215 123.215 121.775 1.440 RESID 159 (D): C 177.696 177.696 177.464 0.232 RESID 159 (D): CA 56.619 56.619 56.632 -0.013 RESID 159 (D): CB 39.918 39.918 40.947 -1.029 RESID 159 (D): H 8.309 8.309 8.461 -0.152 RESID 160 (K): N 115.648 115.648 118.332 -2.684 RESID 160 (K): C 174.839 174.839 175.449 -0.610 RESID 160 (K): CA 55.101 55.101 55.512 -0.411 RESID 160 (K): CB 30.488 30.488 32.800 -2.312 RESID 160 (K): H 7.541 7.541 7.442 0.099 RESID 161 (E): N 113.911 113.911 118.999 -5.088 RESID 161 (E): C 175.781 175.781 176.270 -0.489 RESID 161 (E): CA 56.779 56.779 58.061 -1.282 RESID 161 (E): CB 25.054 25.054 28.168 -3.114 RESID 161 (E): H 7.842 7.842 7.863 -0.021 RESID 162 (M): N 118.882 118.882 117.801 1.081 RESID 162 (M): C 176.597 176.597 177.383 -0.786 RESID 162 (M): CA 52.646 52.646 56.887 -4.241 RESID 162 (M): CB 30.488 30.488 33.881 -3.393 RESID 162 (M): H 8.420 8.420 8.684 -0.264 RESID 163 (Q): N 119.366 119.366 117.686 1.680 RESID 163 (Q): C 177.397 177.397 176.876 0.521 RESID 163 (Q): CA 59.176 59.176 58.570 0.606 RESID 163 (Q): CB 26.093 26.093 27.234 -1.141 RESID 163 (Q): H 8.615 8.615 8.135 0.480 RESID 164 (V): N 116.957 116.957 120.372 -3.415 RESID 164 (V): C 175.459 175.459 177.422 -1.963 RESID 164 (V): CA 62.852 62.852 65.967 -3.115 RESID 164 (V): CB 30.089 30.089 31.382 -1.293 RESID 164 (V): H 7.938 7.938 8.034 -0.096 RESID 165 (L): N 117.124 117.124 119.158 -2.034 RESID 165 (L): C 177.714 177.714 178.384 -0.670 RESID 165 (L): CA 55.683 55.683 58.108 -2.425 RESID 165 (L): CB 39.678 39.678 41.911 -2.233 RESID 165 (L): H 7.741 7.741 7.784 -0.043 RESID 166 (V): N 119.434 119.434 118.220 1.214 RESID 166 (V): C 176.817 176.817 177.875 -1.058 RESID 166 (V): CA 66.848 66.848 65.476 1.372 RESID 166 (V): CB 29.370 29.370 31.107 -1.737 RESID 166 (V): H 7.342 7.342 7.845 -0.503 RESID 167 (S): N 110.775 110.775 116.404 -5.629 RESID 167 (S): C 176.737 176.737 176.897 -0.160 RESID 167 (S): CA 60.215 60.215 62.180 -1.965 RESID 167 (S): CB 61.654 61.654 62.711 -1.057 RESID 167 (S): H 8.099 8.099 8.541 -0.442 RESID 168 (R): N 122.916 122.916 120.786 2.130 RESID 168 (R): C 175.439 175.439 178.544 -3.105 RESID 168 (R): CA 60.615 60.615 58.140 2.475 RESID 168 (R): CB 28.011 28.011 30.125 -2.115 RESID 168 (R): H 6.596 6.596 8.017 -1.421 RESID 169 (I): N 118.335 118.335 120.857 -2.522 RESID 169 (I): C 177.779 177.779 177.803 -0.024 RESID 169 (I): CA 64.131 64.131 65.461 -1.330 RESID 169 (I): CB 36.961 36.961 37.726 -0.765 RESID 169 (I): H 7.928 7.928 7.780 0.148 RESID 170 (A): N 119.271 119.271 121.273 -2.002 RESID 170 (A): C 179.195 179.195 179.299 -0.104 RESID 170 (A): CA 53.902 53.902 55.453 -1.551 RESID 170 (A): CB 16.824 16.824 17.875 -1.051 RESID 170 (A): H 7.672 7.672 8.554 -0.882 RESID 171 (A): N 120.393 120.393 121.675 -1.282 RESID 171 (A): C 180.833 180.833 179.492 1.341 RESID 171 (A): CA 54.142 54.142 54.691 -0.549 RESID 171 (A): CB 16.504 16.504 17.935 -1.431 RESID 171 (A): H 7.258 7.258 7.426 -0.168 RESID 172 (W): N 121.501 121.501 119.066 2.435 RESID 172 (W): C 179.350 179.350 178.431 0.919 RESID 172 (W): CA 57.019 57.019 59.828 -2.809 RESID 172 (W): CB 27.292 27.292 28.666 -1.374 RESID 172 (W): H 8.936 8.936 7.978 0.958 RESID 173 (M): N 117.211 117.211 119.431 -2.220 RESID 173 (M): C 176.158 176.158 178.180 -2.022 RESID 173 (M): CA 60.238 60.238 59.332 0.906 RESID 173 (M): CB 28.833 28.833 32.898 -4.065 RESID 173 (M): H 8.885 8.885 8.692 0.193 RESID 174 (A): N 120.901 120.901 120.741 0.160 RESID 174 (A): C 178.875 178.875 179.519 -0.644 RESID 174 (A): CA 54.861 54.861 55.474 -0.613 RESID 174 (A): CB 16.687 16.687 18.010 -1.323 RESID 174 (A): H 8.206 8.206 8.443 -0.237 RESID 175 (T): N 116.591 116.591 117.346 -0.755 RESID 175 (T): C 174.782 174.782 176.671 -1.889 RESID 175 (T): CA 66.209 66.209 66.991 -0.782 RESID 175 (T): CB 68.046 68.046 68.621 -0.575 RESID 175 (T): H 8.530 8.530 7.806 0.724 RESID 176 (Y): N 123.375 123.375 122.921 0.454 RESID 176 (Y): C 179.255 179.255 177.157 2.098 RESID 176 (Y): CA 62.373 62.373 60.599 1.774 RESID 176 (Y): CB 37.863 37.863 38.738 -0.875 RESID 176 (Y): H 8.822 8.822 8.123 0.699 RESID 177 (L): N 119.511 119.511 122.035 -2.524 RESID 177 (L): C 177.979 177.979 178.120 -0.141 RESID 177 (L): CA 58.457 58.457 58.514 -0.057 RESID 177 (L): CB 41.276 41.276 41.794 -0.518 RESID 177 (L): H 8.759 8.759 8.681 0.078 RESID 178 (N): N 117.233 117.233 116.178 1.055 RESID 178 (N): C 176.021 176.021 176.746 -0.725 RESID 178 (N): CA 55.843 55.843 56.022 -0.179 RESID 178 (N): CB 38.103 38.103 38.431 -0.328 RESID 178 (N): H 8.333 8.333 7.959 0.374 RESID 179 (D): N 115.264 115.264 119.177 -3.913 RESID 179 (D): C 177.557 177.557 177.069 0.488 RESID 179 (D): CA 55.900 55.900 56.657 -0.757 RESID 179 (D): CB 39.279 39.279 41.444 -2.165 RESID 179 (D): H 8.451 8.451 7.810 0.641 RESID 180 (H): N 111.728 111.728 115.798 -4.070 RESID 180 (H): C 175.479 175.479 176.720 -1.241 RESID 180 (H): CA 55.421 55.421 57.039 -1.618 RESID 180 (H): CB 29.609 29.609 32.277 -2.668 RESID 180 (H): H 8.073 8.073 7.881 0.192 RESID 181 (L): N 116.833 116.833 121.645 -4.812 RESID 181 (L): C 176.160 176.160 178.560 -2.400 RESID 181 (L): CA 55.021 55.021 58.658 -3.637 RESID 181 (L): CB 41.756 41.756 41.847 -0.091 RESID 181 (L): H 7.183 7.183 7.518 -0.335 RESID 182 (E): N 121.364 121.364 118.602 2.762 RESID 182 (E): CA 61.014 61.014 61.758 -0.744 RESID 182 (E): CB 25.956 25.956 27.558 -1.602 RESID 182 (E): H 8.596 8.596 8.812 -0.216 RESID 184 (W): N 117.804 117.804 119.653 -1.849 RESID 184 (W): C 179.217 179.217 177.520 1.697 RESID 184 (W): CA 65.672 65.672 59.618 6.054 RESID 184 (W): CB 29.073 29.073 30.153 -1.080 RESID 184 (W): H 7.070 7.070 7.419 -0.349 RESID 185 (I): N 121.825 121.825 119.547 2.278 RESID 185 (I): C 178.655 178.655 178.560 0.095 RESID 185 (I): CA 65.272 65.272 65.132 0.140 RESID 185 (I): CB 35.945 35.945 38.001 -2.056 RESID 185 (I): H 8.396 8.396 8.683 -0.287 RESID 186 (Q): N 116.489 116.489 116.232 0.257 RESID 186 (Q): C 179.035 179.035 176.077 2.958 RESID 186 (Q): CA 57.818 57.818 57.126 0.692 RESID 186 (Q): CB 26.813 26.813 27.577 -0.764 RESID 186 (Q): H 8.374 8.374 7.979 0.396 RESID 187 (E): N 118.764 118.764 119.350 -0.586 RESID 187 (E): C 176.458 176.458 177.287 -0.829 RESID 187 (E): CA 57.019 57.019 56.538 0.481 RESID 187 (E): CB 28.411 28.411 30.965 -2.554 RESID 187 (E): H 7.515 7.515 7.732 -0.217 RESID 188 (N): N 116.561 116.561 117.694 -1.133 RESID 188 (N): C 173.620 173.620 174.867 -1.247 RESID 188 (N): CA 52.863 52.863 53.573 -0.710 RESID 188 (N): CB 36.721 36.721 39.436 -2.715 RESID 188 (N): H 7.092 7.092 7.925 -0.833 RESID 189 (G): N 104.897 104.897 104.685 0.212 RESID 189 (G): C 175.658 175.658 172.870 2.788 RESID 189 (G): CA 44.792 44.792 44.419 0.373 RESID 189 (G): H 7.339 7.339 7.375 -0.036 RESID 190 (G): N 108.292 108.292 108.126 0.166 RESID 190 (G): C 173.021 173.021 174.891 -1.870 RESID 190 (G): CA 43.354 43.354 45.392 -2.038 RESID 190 (G): H 8.462 8.462 9.127 -0.665 RESID 191 (W): N 118.031 118.031 121.538 -3.507 RESID 191 (W): C 178.136 178.136 177.283 0.853 RESID 191 (W): CA 59.416 59.416 59.925 -0.509 RESID 191 (W): CB 28.650 28.650 29.084 -0.434 RESID 191 (W): H 8.673 8.673 8.359 0.314 RESID 192 (D): N 117.298 117.298 119.271 -1.973 RESID 192 (D): C 179.058 179.058 178.011 1.047 RESID 192 (D): CA 56.859 56.859 56.468 0.392 RESID 192 (D): CB 39.279 39.279 39.280 -0.001 RESID 192 (D): H 8.846 8.846 7.973 0.873 RESID 193 (T): N 116.061 116.061 112.729 3.332 RESID 193 (T): C 174.979 174.979 176.302 -1.323 RESID 193 (T): CA 65.649 65.649 64.751 0.898 RESID 193 (T): CB 67.327 67.327 68.402 -1.075 RESID 193 (T): H 7.431 7.431 8.093 -0.662 RESID 194 (F): N 121.789 121.789 122.985 -1.196 RESID 194 (F): C 176.418 176.418 177.481 -1.063 RESID 194 (F): CA 61.014 61.014 60.937 0.077 RESID 194 (F): CB 36.881 36.881 39.333 -2.452 RESID 194 (F): H 6.527 6.527 7.989 -1.462 RESID 195 (V): N 116.988 116.988 119.583 -2.595 RESID 195 (V): C 178.078 178.078 177.878 0.200 RESID 195 (V): CA 65.752 65.752 66.256 -0.504 RESID 195 (V): CB 30.488 30.488 30.594 -0.106 RESID 195 (V): H 7.747 7.747 8.353 -0.606 RESID 196 (E): N 120.171 120.171 118.981 1.190 RESID 196 (E): C 177.976 177.976 178.073 -0.097 RESID 196 (E): CA 58.320 58.320 59.345 -1.025 RESID 196 (E): CB 28.673 28.673 29.259 -0.586 RESID 196 (E): H 7.497 7.497 7.806 -0.309 RESID 197 (L): N 117.210 117.210 113.341 3.869 RESID 197 (L): C 178.376 178.376 176.645 1.731 RESID 197 (L): CA 55.900 55.900 55.067 0.833 RESID 197 (L): CB 42.395 42.395 41.813 0.582 RESID 197 (L): H 7.626 7.626 7.323 0.303 RESID 198 (Y): N 115.681 115.681 121.074 -5.393 RESID 198 (Y): C 176.577 176.577 176.993 -0.416 RESID 198 (Y): CA 58.377 58.377 59.808 -1.431 RESID 198 (Y): CB 37.521 37.521 39.850 -2.329 RESID 198 (Y): H 8.081 8.081 7.623 0.458 RESID 199 (G): N 108.201 108.201 106.113 2.088 RESID 199 (G): C 173.640 173.640 175.091 -1.451 RESID 199 (G): CA 44.553 44.553 45.371 -0.818 RESID 199 (G): H 8.032 8.032 8.128 -0.096 RESID 200 (N): N 118.385 118.385 118.626 -0.241 RESID 200 (N): C 175.081 175.081 174.264 0.817 RESID 200 (N): CA 52.784 52.784 52.631 0.153 RESID 200 (N): CB 37.441 37.441 39.209 -1.768 RESID 200 (N): H 8.300 8.300 8.375 -0.075 N HA C CA CB H RESID 6 (Q): 4.059 ----- 0.145 -0.160 1.503 -0.144 RESID 7 (S): 1.378 ----- 0.376 -4.712 -0.942 -0.791 RESID 8 (N): -0.557 ----- 0.373 -2.203 -2.032 0.561 RESID 9 (R): -2.700 ----- -1.540 -1.243 1.094 -0.972 RESID 10 (E): -2.053 ----- 0.286 -3.622 -0.100 -0.392 RESID 11 (L): -0.351 ----- -0.641 -0.514 -1.542 0.483 RESID 12 (V): -2.003 ----- -2.149 -0.109 -0.099 -0.390 RESID 13 (V): 0.678 ----- 1.121 -0.252 -2.222 0.242 RESID 14 (D): -1.523 ----- -0.886 0.327 1.065 0.298 RESID 15 (F): -0.866 ----- 0.667 1.098 -0.746 0.019 RESID 16 (L): -3.895 ----- -2.883 -0.684 -1.524 0.406 RESID 17 (S): -1.444 ----- 0.603 -0.050 -2.057 0.159 RESID 18 (Y): 2.118 ----- 0.414 -1.648 -1.954 0.180 RESID 19 (K): 0.910 ----- 1.094 -1.691 -3.437 0.752 RESID 20 (L): -0.815 ----- 2.757 1.706 -2.344 0.894 RESID 21 (S): 5.618 ----- 3.775 2.488 -0.780 1.076 RESID 22 (Q): 0.902 ----- 1.289 0.121 -2.599 -0.054 RESID 23 (K): -3.400 ----- 0.498 -3.281 -2.540 -1.227 RESID 24 (G): -6.524 ----- 0.484 -0.190 ----- -0.553 RESID 25 (Y): 5.032 ----- 0.590 3.277 0.405 1.180 RESID 26 (S): -4.807 ----- -1.490 -1.111 -0.483 0.615 RESID 27 (W): 5.372 ----- -3.391 -0.170 0.033 1.095 RESID 28 (S): -0.261 ----- -2.632 5.750 -0.389 0.229 RESID 29 (Q): -0.132 ----- 0.286 -2.613 -0.716 -0.033 RESID 30 (F): -4.844 ----- 0.334 -3.330 -1.886 -0.732 RESID 87 (A): 0.614 ----- -1.109 -2.203 -1.836 -0.615 RESID 88 (A): 1.024 ----- -0.498 3.699 0.073 0.346 RESID 89 (V): 0.722 ----- 0.208 -3.978 -0.344 -0.242 RESID 90 (K): 1.941 ----- -2.794 -3.830 -2.969 0.389 RESID 91 (Q): -2.508 ----- -1.094 -0.393 -0.760 0.196 RESID 92 (A): -3.819 ----- -0.259 -1.046 -1.417 -0.426 RESID 93 (L): 1.897 ----- -0.137 0.769 0.076 0.512 RESID 94 (R): -2.455 ----- -0.068 -0.108 -1.629 -0.110 RESID 95 (E): -3.389 ----- 0.728 -1.643 -1.294 -0.706 RESID 96 (A): 1.699 ----- 1.171 -0.906 -0.710 0.993 RESID 97 (G): 0.917 ----- 1.836 -1.572 ----- 0.509 RESID 98 (D): -0.248 ----- -0.293 -0.633 -2.228 -0.394 RESID 99 (E): 0.576 ----- 0.600 -5.806 -1.354 -0.139 RESID 100 (F): 2.344 ----- 0.991 -3.562 0.263 0.347 RESID 101 (E): -4.006 ----- -1.728 -2.667 -1.255 -0.567 RESID 102 (L): 0.499 ----- ----- -1.355 -0.784 -0.439 RESID 103 (R): -2.950 ----- -0.548 0.551 -0.105 -0.253 RESID 104 (Y): -0.362 ----- -2.627 -0.450 -2.037 -0.123 RESID 105 (R): 0.777 ----- 1.387 0.926 -1.458 -1.348 RESID 106 (R): -0.682 ----- 1.275 1.627 -2.893 0.568 RESID 107 (A): -0.516 ----- -2.060 0.419 0.314 0.141 RESID 108 (F): 0.525 ----- 0.193 -0.736 2.777 0.420 RESID 109 (S): -2.794 ----- 0.814 -2.250 -2.143 -0.173 RESID 110 (D): -3.151 ----- 0.001 -1.039 -2.819 -0.232 RESID 111 (L): 0.731 ----- 0.192 -1.252 -0.990 -0.691 RESID 112 (T): -1.314 ----- 0.132 -1.297 -0.931 0.293 RESID 113 (S): -2.330 ----- -1.474 -1.395 -0.752 -0.034 RESID 114 (Q): -4.450 ----- -2.025 -1.907 -0.496 -0.550 RESID 115 (L): 0.448 ----- -1.141 -1.042 -0.141 -0.849 RESID 116 (H): 3.679 ----- -0.219 -1.015 -0.728 0.486 RESID 117 (I): 8.127 ----- 0.729 -1.282 1.534 0.436 RESID 118 (T): -2.825 ----- ----- -1.998 -5.168 0.072 RESID 120 (G): 0.716 ----- 6.679 -1.348 ----- 0.184 RESID 121 (T): 0.551 ----- 2.870 -1.292 -3.917 -0.370 RESID 122 (A): -1.466 ----- 0.338 0.182 -1.079 0.100 RESID 123 (Y): 8.916 ----- -0.733 1.474 -1.614 1.064 RESID 124 (Q): -6.506 ----- -0.039 -0.480 -1.997 0.717 RESID 125 (S): -1.360 ----- 3.486 0.001 -1.252 -0.400 RESID 126 (F): -10.374 ----- -1.965 0.370 -1.140 -1.454 RESID 127 (E): 0.340 ----- -1.936 -1.923 -0.353 0.745 RESID 128 (Q): -4.512 ----- -0.308 -0.400 -1.417 -0.556 RESID 129 (V): -1.383 ----- -0.950 -1.377 -1.099 -0.962 RESID 130 (V): -0.276 ----- 0.079 -0.612 -0.761 -0.394 RESID 131 (N): -0.182 ----- 1.457 -1.952 -2.280 -0.135 RESID 132 (E): -1.235 ----- 0.176 -0.775 -2.028 -0.337 RESID 133 (L): 0.664 ----- 0.328 -0.464 -1.819 0.058 RESID 134 (F): -4.714 ----- -0.604 -3.133 -0.416 -0.346 RESID 135 (R): 5.713 ----- 1.291 1.659 -2.105 -0.350 RESID 136 (D): 0.301 ----- -1.301 -1.371 -4.751 1.035 RESID 137 (G): -1.144 ----- -1.600 -2.166 ----- -0.928 RESID 138 (V): -4.145 ----- -0.551 0.244 1.000 -0.202 RESID 139 (N): -7.553 ----- -0.611 -0.763 -1.614 -1.301 RESID 140 (W): -8.616 ----- 0.281 0.322 -0.529 -0.689 RESID 141 (G): 0.263 ----- 1.741 0.143 ----- -0.500 RESID 142 (R): -1.410 ----- -0.716 -0.234 -0.537 0.402 RESID 143 (I): 0.883 ----- 0.509 1.575 -2.248 -0.469 RESID 144 (V): 1.615 ----- -0.114 0.434 -0.070 0.764 RESID 145 (A): -1.549 ----- -0.941 -0.912 -1.156 0.118 RESID 146 (F): -0.622 ----- 2.313 -0.617 -1.148 -0.303 RESID 147 (F): 2.153 ----- -0.277 -3.150 1.122 -0.642 RESID 148 (S): -1.753 ----- 1.071 0.863 -0.452 0.320 RESID 149 (F): 3.017 ----- -1.792 -1.815 -1.065 0.752 RESID 150 (G): -0.144 ----- 0.168 0.313 ----- 0.001 RESID 151 (G): -2.405 ----- -1.267 0.300 ----- 0.353 RESID 152 (A): 0.271 ----- -1.771 -0.379 -1.409 0.053 RESID 153 (L): -1.069 ----- 1.380 -0.743 -0.991 0.393 RESID 154 (C): 0.695 ----- 0.635 -2.648 -2.149 -0.301 RESID 155 (V): -3.091 ----- -2.750 -0.553 -0.196 0.461 RESID 156 (E): 1.030 ----- -0.779 2.900 -1.523 0.082 RESID 157 (S): -2.557 ----- -0.613 0.294 -2.440 0.237 RESID 158 (V): -1.130 ----- -3.373 1.270 -1.442 -0.262 RESID 159 (D): 1.440 ----- 0.232 -0.013 -1.029 -0.152 RESID 160 (K): -2.684 ----- -0.610 -0.411 -2.312 0.099 RESID 161 (E): -5.088 ----- -0.489 -1.282 -3.114 -0.021 RESID 162 (M): 1.081 ----- -0.786 -4.241 -3.393 -0.264 RESID 163 (Q): 1.680 ----- 0.521 0.606 -1.141 0.480 RESID 164 (V): -3.415 ----- -1.963 -3.115 -1.293 -0.096 RESID 165 (L): -2.034 ----- -0.670 -2.425 -2.233 -0.043 RESID 166 (V): 1.214 ----- -1.058 1.372 -1.737 -0.503 RESID 167 (S): -5.629 ----- -0.160 -1.965 -1.057 -0.442 RESID 168 (R): 2.130 ----- -3.105 2.475 -2.115 -1.421 RESID 169 (I): -2.522 ----- -0.024 -1.330 -0.765 0.148 RESID 170 (A): -2.002 ----- -0.104 -1.551 -1.051 -0.882 RESID 171 (A): -1.282 ----- 1.341 -0.549 -1.431 -0.168 RESID 172 (W): 2.435 ----- 0.919 -2.809 -1.374 0.958 RESID 173 (M): -2.220 ----- -2.022 0.906 -4.065 0.193 RESID 174 (A): 0.160 ----- -0.644 -0.613 -1.323 -0.237 RESID 175 (T): -0.755 ----- -1.889 -0.782 -0.575 0.724 RESID 176 (Y): 0.454 ----- 2.098 1.774 -0.875 0.699 RESID 177 (L): -2.524 ----- -0.141 -0.057 -0.518 0.078 RESID 178 (N): 1.055 ----- -0.725 -0.179 -0.328 0.374 RESID 179 (D): -3.913 ----- 0.488 -0.757 -2.165 0.641 RESID 180 (H): -4.070 ----- -1.241 -1.618 -2.668 0.192 RESID 181 (L): -4.812 ----- -2.400 -3.637 -0.091 -0.335 RESID 182 (E): 2.762 ----- ----- -0.744 -1.602 -0.216 RESID 184 (W): -1.849 ----- 1.697 6.054 -1.080 -0.349 RESID 185 (I): 2.278 ----- 0.095 0.140 -2.056 -0.287 RESID 186 (Q): 0.257 ----- 2.958 0.692 -0.764 0.396 RESID 187 (E): -0.586 ----- -0.829 0.481 -2.554 -0.217 RESID 188 (N): -1.133 ----- -1.247 -0.710 -2.715 -0.833 RESID 189 (G): 0.212 ----- 2.788 0.373 ----- -0.036 RESID 190 (G): 0.166 ----- -1.870 -2.038 ----- -0.665 RESID 191 (W): -3.507 ----- 0.853 -0.509 -0.434 0.314 RESID 192 (D): -1.973 ----- 1.047 0.392 -0.001 0.873 RESID 193 (T): 3.332 ----- -1.323 0.898 -1.075 -0.662 RESID 194 (F): -1.196 ----- -1.063 0.077 -2.452 -1.462 RESID 195 (V): -2.595 ----- 0.200 -0.504 -0.106 -0.606 RESID 196 (E): 1.190 ----- -0.097 -1.025 -0.586 -0.309 RESID 197 (L): 3.869 ----- 1.731 0.833 0.582 0.303 RESID 198 (Y): -5.393 ----- -0.416 -1.431 -2.329 0.458 RESID 199 (G): 2.088 ----- -1.451 -0.818 ----- -0.096 RESID 200 (N): -0.241 ----- 0.817 0.153 -1.768 -0.075 DATA CS_STAT_INFO N RMS: 3.051 ppm Count: 138 Average Difference: 0.738 +/- 2.971 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: 1.517 ppm Count: 135 Average Difference: 0.128 +/- 1.517 ppm DATA CS_STAT_INFO CA RMS: 1.857 ppm Count: 138 Average Difference: 0.619 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 1.731 ppm Count: 128 Average Difference: 1.236 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 138 Average Difference: 0.045 +/- 0.572 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.171 116.171 120.514 -4.343 RESID 5 (S): C 174.320 174.320 174.396 -0.076 RESID 5 (S): CA 57.898 57.898 58.923 -1.025 RESID 5 (S): CB 62.533 62.533 63.619 -1.086 RESID 5 (S): H 8.224 8.224 8.671 -0.447 RESID 6 (Q): N 122.369 122.369 119.100 3.269 RESID 6 (Q): C 176.418 176.418 176.473 -0.055 RESID 6 (Q): CA 55.900 55.900 56.182 -0.282 RESID 6 (Q): CB 28.810 28.810 27.720 1.090 RESID 6 (Q): H 8.337 8.337 8.427 -0.090 RESID 7 (S): N 116.584 116.584 115.372 1.212 RESID 7 (S): C 175.859 175.859 176.060 -0.201 RESID 7 (S): CA 56.260 56.260 61.009 -4.749 RESID 7 (S): CB 61.916 61.916 62.743 -0.827 RESID 7 (S): H 8.221 8.221 8.880 -0.659 RESID 8 (N): N 119.373 119.373 120.788 -1.415 RESID 8 (N): C 177.259 177.259 177.249 0.010 RESID 8 (N): CA 53.207 53.207 55.986 -2.779 RESID 8 (N): CB 36.664 36.664 38.286 -1.622 RESID 8 (N): H 8.375 8.375 7.922 0.453 RESID 9 (R): N 119.039 119.039 121.368 -2.329 RESID 9 (R): C 176.977 176.977 178.615 -1.638 RESID 9 (R): CA 58.006 58.006 59.232 -1.226 RESID 9 (R): CB 31.310 31.310 30.181 1.129 RESID 9 (R): H 7.815 7.815 8.795 -0.980 RESID 10 (E): N 117.158 117.158 119.928 -2.770 RESID 10 (E): C 179.475 179.475 179.187 0.288 RESID 10 (E): CA 55.497 55.497 59.217 -3.720 RESID 10 (E): CB 28.993 28.993 29.138 -0.145 RESID 10 (E): H 7.949 7.949 8.375 -0.426 RESID 11 (L): N 119.880 119.880 120.522 -0.642 RESID 11 (L): C 178.096 178.096 179.023 -0.927 RESID 11 (L): CA 57.201 57.201 57.790 -0.589 RESID 11 (L): CB 39.918 39.918 41.362 -1.444 RESID 11 (L): H 7.807 7.807 7.694 0.113 RESID 12 (V): N 117.702 117.702 119.936 -2.234 RESID 12 (V): C 176.377 176.377 178.469 -2.092 RESID 12 (V): CA 67.088 67.088 67.260 -0.172 RESID 12 (V): CB 30.968 30.968 31.260 -0.292 RESID 12 (V): H 7.690 7.690 8.195 -0.505 RESID 13 (V): N 116.258 116.258 115.837 0.421 RESID 13 (V): C 178.416 178.416 177.278 1.138 RESID 13 (V): CA 65.912 65.912 65.878 0.034 RESID 13 (V): CB 28.593 28.593 30.772 -2.179 RESID 13 (V): H 8.225 8.225 7.931 0.294 RESID 14 (D): N 120.362 120.362 122.334 -1.972 RESID 14 (D): C 177.040 177.040 177.855 -0.815 RESID 14 (D): CA 57.978 57.978 57.800 0.178 RESID 14 (D): CB 42.258 42.258 41.179 1.079 RESID 14 (D): H 7.967 7.967 8.032 -0.065 RESID 15 (F): N 119.747 119.747 120.267 -0.520 RESID 15 (F): C 177.876 177.876 177.349 0.527 RESID 15 (F): CA 62.475 62.475 61.206 1.269 RESID 15 (F): CB 38.582 38.582 39.153 -0.571 RESID 15 (F): H 8.308 8.308 8.384 -0.076 RESID 16 (L): N 116.203 116.203 120.045 -3.842 RESID 16 (L): C 175.618 175.618 178.411 -2.793 RESID 16 (L): CA 57.578 57.578 58.353 -0.775 RESID 16 (L): CB 40.340 40.340 41.814 -1.474 RESID 16 (L): H 8.718 8.718 8.038 0.680 RESID 17 (S): N 113.607 113.607 115.134 -1.527 RESID 17 (S): C 176.980 176.980 176.452 0.528 RESID 17 (S): CA 62.150 62.150 62.232 -0.082 RESID 17 (S): CB 60.854 60.854 62.875 -2.021 RESID 17 (S): H 8.338 8.338 8.282 0.056 RESID 18 (Y): N 124.591 124.591 122.632 1.959 RESID 18 (Y): C 177.996 177.996 177.744 0.252 RESID 18 (Y): CA 59.279 59.279 60.978 -1.699 RESID 18 (Y): CB 36.345 36.345 38.331 -1.986 RESID 18 (Y): H 8.228 8.228 8.160 0.068 RESID 19 (K): N 119.761 119.761 119.762 -0.001 RESID 19 (K): C 179.841 179.841 178.733 1.108 RESID 19 (K): CA 56.083 56.083 57.938 -1.855 RESID 19 (K): CB 28.650 28.650 31.904 -3.254 RESID 19 (K): H 8.230 8.230 7.461 0.769 RESID 20 (L): N 118.077 118.077 118.410 -0.333 RESID 20 (L): C 179.654 179.654 176.896 2.758 RESID 20 (L): CA 57.978 57.978 56.217 1.761 RESID 20 (L): CB 39.438 39.438 41.679 -2.241 RESID 20 (L): H 8.534 8.534 7.785 0.749 RESID 21 (S): N 117.073 117.073 112.396 4.677 RESID 21 (S): C 178.204 178.204 174.713 3.491 RESID 21 (S): CA 60.375 60.375 58.752 1.623 RESID 21 (S): CB 61.836 61.836 62.820 -0.984 RESID 21 (S): H 8.239 8.239 7.243 0.996 RESID 22 (Q): N 122.767 122.767 121.287 1.480 RESID 22 (Q): C 176.997 176.997 175.656 1.341 RESID 22 (Q): CA 57.578 57.578 57.487 0.091 RESID 22 (Q): CB 27.132 27.132 29.462 -2.330 RESID 22 (Q): H 7.632 7.632 7.534 0.098 RESID 23 (K): N 116.016 116.016 116.427 -0.411 RESID 23 (K): C 175.419 175.419 174.763 0.656 RESID 23 (K): CA 52.943 52.943 56.073 -3.130 RESID 23 (K): CB 31.048 31.048 34.266 -3.218 RESID 23 (K): H 7.167 7.167 8.150 -0.983 RESID 24 (G): N 105.329 105.329 108.908 -3.579 RESID 24 (G): C 173.680 173.680 172.830 0.850 RESID 24 (G): CA 44.313 44.313 45.009 -0.696 RESID 24 (G): H 7.504 7.504 7.979 -0.475 RESID 25 (Y): N 119.528 119.528 116.868 2.660 RESID 25 (Y): C 174.779 174.779 174.980 -0.201 RESID 25 (Y): CA 57.761 57.761 55.272 2.489 RESID 25 (Y): CB 39.301 39.301 37.136 2.165 RESID 25 (Y): H 7.817 7.817 7.337 0.480 RESID 26 (S): N 115.815 115.815 122.476 -6.661 RESID 26 (S): C 173.860 173.860 176.056 -2.196 RESID 26 (S): CA 56.083 56.083 58.786 -2.703 RESID 26 (S): CB 63.275 63.275 63.677 -0.402 RESID 26 (S): H 8.475 8.475 8.095 0.380 RESID 27 (W): N 126.476 126.476 121.402 5.074 RESID 27 (W): C 174.141 174.141 177.102 -2.961 RESID 27 (W): CA 58.400 58.400 57.883 0.517 RESID 27 (W): CB 29.210 29.210 29.127 0.083 RESID 27 (W): H 8.720 8.720 8.198 0.522 RESID 28 (S): N 114.011 114.011 114.751 -0.740 RESID 28 (S): C 172.859 172.859 175.685 -2.826 RESID 28 (S): CA 66.186 66.186 60.356 5.830 RESID 28 (S): CB 61.996 61.996 62.246 -0.250 RESID 28 (S): H 8.034 8.034 7.709 0.325 RESID 29 (Q): N 120.138 120.138 119.264 0.874 RESID 29 (Q): C 177.250 177.250 175.916 1.334 RESID 29 (Q): CA 55.170 55.170 57.233 -2.063 RESID 29 (Q): CB 28.339 28.339 29.389 -1.050 RESID 29 (Q): H 7.323 7.323 7.825 -0.502 RESID 30 (F): N 113.775 113.775 118.644 -4.869 RESID 30 (F): C 176.814 176.814 175.974 0.840 RESID 30 (F): CA 56.163 56.163 58.527 -2.364 RESID 30 (F): CB 37.840 37.840 40.595 -2.755 RESID 30 (F): H 6.778 6.778 8.013 -1.235 RESID 87 (A): N 124.732 124.732 124.781 -0.049 RESID 87 (A): C 175.941 175.941 176.976 -1.035 RESID 87 (A): CA 49.850 49.850 52.402 -2.552 RESID 87 (A): CB 17.566 17.566 19.397 -1.831 RESID 87 (A): H 8.079 8.079 8.931 -0.852 RESID 88 (A): N 121.664 121.664 120.045 1.619 RESID 88 (A): C 177.523 177.523 177.732 -0.209 RESID 88 (A): CA 56.151 56.151 52.268 3.883 RESID 88 (A): CB 17.463 17.463 17.047 0.416 RESID 88 (A): H 7.951 7.951 7.643 0.308 RESID 89 (V): N 119.415 119.415 118.926 0.489 RESID 89 (V): C 176.857 176.857 176.606 0.251 RESID 89 (V): CA 61.836 61.836 66.097 -4.261 RESID 89 (V): CB 31.071 31.071 31.427 -0.356 RESID 89 (V): H 8.161 8.161 8.242 -0.081 RESID 90 (K): N 121.221 121.221 119.528 1.693 RESID 90 (K): C 175.559 175.559 178.241 -2.682 RESID 90 (K): CA 56.083 56.083 59.620 -3.537 RESID 90 (K): CB 28.913 28.913 31.720 -2.807 RESID 90 (K): H 8.529 8.529 8.365 0.164 RESID 91 (Q): N 115.879 115.879 118.957 -3.078 RESID 91 (Q): C 176.950 176.950 178.066 -1.116 RESID 91 (Q): CA 57.921 57.921 58.715 -0.794 RESID 91 (Q): CB 27.235 27.235 28.003 -0.768 RESID 91 (Q): H 7.973 7.973 7.873 0.100 RESID 92 (A): N 119.538 119.538 123.194 -3.656 RESID 92 (A): C 179.537 179.537 179.833 -0.296 RESID 92 (A): CA 54.245 54.245 55.272 -1.026 RESID 92 (A): CB 16.767 16.767 18.209 -1.442 RESID 92 (A): H 7.661 7.661 8.239 -0.578 RESID 93 (L): N 120.236 120.236 118.700 1.536 RESID 93 (L): C 179.075 179.075 179.177 -0.102 RESID 93 (L): CA 57.787 57.787 57.293 0.494 RESID 93 (L): CB 40.557 40.557 40.311 0.246 RESID 93 (L): H 8.544 8.544 8.245 0.299 RESID 94 (R): N 118.361 118.361 120.399 -2.038 RESID 94 (R): C 178.396 178.396 178.590 -0.194 RESID 94 (R): CA 59.736 59.736 59.785 -0.049 RESID 94 (R): CB 28.091 28.091 29.774 -1.683 RESID 94 (R): H 8.057 8.057 7.991 0.066 RESID 95 (E): N 115.851 115.851 118.898 -3.047 RESID 95 (E): C 179.794 179.794 179.130 0.664 RESID 95 (E): CA 58.217 58.217 59.690 -1.473 RESID 95 (E): CB 28.091 28.091 29.491 -1.400 RESID 95 (E): H 7.737 7.737 8.275 -0.538 RESID 96 (A): N 122.958 122.958 121.122 1.836 RESID 96 (A): C 181.313 181.313 179.979 1.334 RESID 96 (A): CA 54.302 54.302 54.868 -0.566 RESID 96 (A): CB 17.703 17.703 18.506 -0.803 RESID 96 (A): H 8.824 8.824 7.838 0.986 RESID 97 (G): N 108.363 108.363 107.275 1.088 RESID 97 (G): C 178.177 178.177 176.258 1.919 RESID 97 (G): CA 45.991 45.991 47.376 -1.385 RESID 97 (G): H 9.088 9.088 8.441 0.647 RESID 98 (D): N 122.197 122.197 122.188 0.009 RESID 98 (D): C 178.715 178.715 178.843 -0.128 RESID 98 (D): CA 57.019 57.019 57.992 -0.973 RESID 98 (D): CB 38.479 38.479 40.926 -2.447 RESID 98 (D): H 8.102 8.102 8.423 -0.321 RESID 99 (E): N 120.103 120.103 119.302 0.801 RESID 99 (E): C 179.513 179.513 179.216 0.297 RESID 99 (E): CA 53.752 53.752 59.035 -5.283 RESID 99 (E): CB 28.491 28.491 29.572 -1.081 RESID 99 (E): H 8.115 8.115 7.812 0.303 RESID 100 (F): N 120.218 120.218 119.146 1.072 RESID 100 (F): C 178.618 178.618 177.818 0.800 RESID 100 (F): CA 57.460 57.460 61.322 -3.862 RESID 100 (F): CB 40.336 40.336 39.587 0.749 RESID 100 (F): H 8.535 8.535 7.971 0.564 RESID 101 (E): N 117.531 117.531 121.329 -3.798 RESID 101 (E): C 177.339 177.339 179.078 -1.739 RESID 101 (E): CA 57.601 57.601 60.238 -2.637 RESID 101 (E): CB 28.593 28.593 29.858 -1.265 RESID 101 (E): H 8.032 8.032 8.584 -0.552 RESID 102 (L): N 116.641 116.641 116.199 0.442 RESID 102 (L): CA 56.588 56.588 58.020 -1.432 RESID 102 (L): CB 40.773 40.773 41.613 -0.840 RESID 102 (L): H 7.369 7.369 7.866 -0.497 RESID 103 (R): N 115.854 115.854 118.694 -2.840 RESID 103 (R): C 177.605 177.605 178.151 -0.546 RESID 103 (R): CA 58.987 58.987 58.255 0.732 RESID 103 (R): CB 31.150 31.150 31.179 -0.029 RESID 103 (R): H 7.472 7.472 7.558 -0.086 RESID 104 (Y): N 119.078 119.078 119.914 -0.836 RESID 104 (Y): C 174.962 174.962 177.258 -2.296 RESID 104 (Y): CA 60.841 60.841 61.566 -0.726 RESID 104 (Y): CB 36.628 36.628 38.835 -2.207 RESID 104 (Y): H 7.904 7.904 8.133 -0.229 RESID 105 (R): N 119.378 119.378 118.099 1.279 RESID 105 (R): C 178.395 178.395 176.806 1.589 RESID 105 (R): CA 57.921 57.921 56.425 1.496 RESID 105 (R): CB 27.794 27.794 29.049 -1.255 RESID 105 (R): H 7.195 7.195 8.392 -1.197 RESID 106 (R): N 118.875 118.875 119.752 -0.877 RESID 106 (R): C 177.257 177.257 176.080 1.177 RESID 106 (R): CA 56.915 56.915 55.448 1.467 RESID 106 (R): CB 27.554 27.554 30.316 -2.762 RESID 106 (R): H 8.452 8.452 7.772 0.680 RESID 107 (A): N 121.864 121.864 121.323 0.541 RESID 107 (A): C 175.701 175.701 176.632 -0.931 RESID 107 (A): CA 54.644 54.644 53.920 0.723 RESID 107 (A): CB 17.063 17.063 16.796 0.267 RESID 107 (A): H 7.839 7.839 7.970 -0.131 RESID 108 (F): N 121.984 121.984 117.667 4.317 RESID 108 (F): C 174.982 174.982 175.331 -0.349 RESID 108 (F): CA 57.042 57.042 56.379 0.663 RESID 108 (F): CB 39.838 39.838 38.990 0.848 RESID 108 (F): H 8.392 8.392 8.190 0.202 RESID 109 (S): N 114.585 114.585 117.756 -3.171 RESID 109 (S): C 175.421 175.421 174.579 0.842 RESID 109 (S): CA 55.044 55.044 57.626 -2.582 RESID 109 (S): CB 63.241 63.241 64.432 -1.191 RESID 109 (S): H 7.810 7.810 7.659 0.151 RESID 110 (D): N 119.725 119.725 121.748 -2.023 RESID 110 (D): C 178.196 178.196 178.320 -0.124 RESID 110 (D): CA 55.980 55.980 57.047 -1.067 RESID 110 (D): CB 37.840 37.840 40.526 -2.686 RESID 110 (D): H 8.380 8.380 8.642 -0.262 RESID 111 (L): N 120.827 120.827 120.323 0.504 RESID 111 (L): C 178.804 178.804 178.406 0.398 RESID 111 (L): CA 57.099 57.099 58.468 -1.369 RESID 111 (L): CB 40.797 40.797 41.958 -1.161 RESID 111 (L): H 7.783 7.783 8.318 -0.535 RESID 112 (T): N 109.101 109.101 111.968 -2.867 RESID 112 (T): C 177.157 177.157 177.698 -0.541 RESID 112 (T): CA 64.690 64.690 66.022 -1.332 RESID 112 (T): CB 67.407 67.407 68.356 -0.949 RESID 112 (T): H 8.331 8.331 8.098 0.233 RESID 113 (S): N 115.811 115.811 118.113 -2.302 RESID 113 (S): C 175.319 175.319 176.125 -0.806 RESID 113 (S): CA 59.736 59.736 61.206 -1.470 RESID 113 (S): CB 62.213 62.213 62.891 -0.678 RESID 113 (S): H 7.645 7.645 7.780 -0.135 RESID 114 (Q): N 118.421 118.421 122.111 -3.690 RESID 114 (Q): C 175.978 175.978 177.655 -1.677 RESID 114 (Q): CA 56.459 56.459 58.246 -1.787 RESID 114 (Q): CB 28.011 28.011 28.584 -0.574 RESID 114 (Q): H 7.614 7.614 8.278 -0.664 RESID 115 (L): N 118.236 118.236 118.014 0.222 RESID 115 (L): C 176.198 176.198 177.335 -1.137 RESID 115 (L): CA 54.804 54.804 56.102 -1.298 RESID 115 (L): CB 42.555 42.555 42.686 -0.131 RESID 115 (L): H 7.383 7.383 8.024 -0.641 RESID 116 (H): N 119.694 119.694 116.828 2.866 RESID 116 (H): C 174.122 174.122 174.257 -0.135 RESID 116 (H): CA 56.379 56.379 56.757 -0.378 RESID 116 (H): CB 28.251 28.251 29.345 -1.093 RESID 116 (H): H 8.158 8.158 8.047 0.111 RESID 117 (I): N 122.347 122.347 114.422 7.925 RESID 117 (I): C 176.377 176.377 175.225 1.152 RESID 117 (I): CA 60.717 60.717 62.004 -1.287 RESID 117 (I): CB 37.224 37.224 35.647 1.577 RESID 117 (I): H 8.658 8.658 8.125 0.533 RESID 118 (T): N 115.798 115.798 118.899 -3.101 RESID 118 (T): CA 57.921 57.921 59.779 -1.859 RESID 118 (T): CB 63.434 63.434 68.767 -5.333 RESID 118 (T): H 8.227 8.227 8.091 0.137 RESID 120 (G): N 109.574 109.574 108.333 1.241 RESID 120 (G): C 180.495 180.495 173.647 6.848 RESID 120 (G): CA 44.393 44.393 45.745 -1.353 RESID 120 (G): H 8.429 8.429 8.156 0.273 RESID 121 (T): N 113.419 113.419 114.688 -1.269 RESID 121 (T): C 178.096 178.096 173.832 4.264 RESID 121 (T): CA 62.041 62.041 61.674 0.367 RESID 121 (T): CB 63.994 63.994 66.759 -2.765 RESID 121 (T): H 7.774 7.774 8.306 -0.532 RESID 122 (A): N 121.876 121.876 125.715 -3.839 RESID 122 (A): C 177.397 177.397 176.852 0.545 RESID 122 (A): CA 52.624 52.624 53.692 -1.068 RESID 122 (A): CB 18.525 18.525 20.865 -2.340 RESID 122 (A): H 7.944 7.944 8.448 -0.504 RESID 123 (Y): N 120.931 120.931 115.972 4.959 RESID 123 (Y): C 176.060 176.060 177.231 -1.171 RESID 123 (Y): CA 60.055 60.055 58.660 1.395 RESID 123 (Y): CB 36.482 36.482 38.565 -2.083 RESID 123 (Y): H 8.748 8.748 7.811 0.937 RESID 124 (Q): N 115.002 115.002 121.325 -6.323 RESID 124 (Q): C 178.098 178.098 178.337 -0.239 RESID 124 (Q): CA 58.640 58.640 59.058 -0.418 RESID 124 (Q): CB 26.516 26.516 28.449 -1.933 RESID 124 (Q): H 8.454 8.454 7.283 1.171 RESID 125 (S): N 114.135 114.135 115.485 -1.350 RESID 125 (S): C 179.557 179.557 176.159 3.398 RESID 125 (S): CA 61.357 61.357 61.555 -0.198 RESID 125 (S): CB 61.357 61.357 62.797 -1.440 RESID 125 (S): H 7.283 7.283 7.603 -0.320 RESID 126 (F): N 113.327 113.327 123.555 -10.228 RESID 126 (F): C 174.879 174.879 176.828 -1.949 RESID 126 (F): CA 61.117 61.117 60.845 0.272 RESID 126 (F): CB 37.703 37.703 39.115 -1.412 RESID 126 (F): H 6.606 6.606 8.024 -1.418 RESID 127 (E): N 119.398 119.398 118.877 0.521 RESID 127 (E): C 176.857 176.857 178.942 -2.085 RESID 127 (E): CA 58.058 58.058 59.627 -1.569 RESID 127 (E): CB 28.890 28.890 29.070 -0.180 RESID 127 (E): H 8.546 8.546 7.972 0.574 RESID 128 (Q): N 114.754 114.754 119.289 -4.535 RESID 128 (Q): C 178.356 178.356 178.701 -0.345 RESID 128 (Q): CA 58.080 58.080 58.702 -0.622 RESID 128 (Q): CB 26.995 26.995 28.446 -1.451 RESID 128 (Q): H 7.525 7.525 8.075 -0.550 RESID 129 (V): N 118.194 118.194 119.247 -1.053 RESID 129 (V): C 177.756 177.756 178.668 -0.912 RESID 129 (V): CA 65.090 65.090 66.156 -1.066 RESID 129 (V): CB 30.249 30.249 31.504 -1.255 RESID 129 (V): H 7.036 7.036 7.590 -0.554 RESID 130 (V): N 119.459 119.459 120.062 -0.603 RESID 130 (V): C 177.714 177.714 177.593 0.121 RESID 130 (V): CA 65.409 65.409 66.117 -0.708 RESID 130 (V): CB 29.472 29.472 30.272 -0.800 RESID 130 (V): H 7.831 7.831 8.161 -0.330 RESID 131 (N): N 117.212 117.212 117.165 0.047 RESID 131 (N): C 178.775 178.775 177.228 1.547 RESID 131 (N): CA 54.644 54.644 56.496 -1.852 RESID 131 (N): CB 36.265 36.265 38.591 -2.326 RESID 131 (N): H 8.374 8.374 8.579 -0.205 RESID 132 (E): N 118.393 118.393 119.653 -1.260 RESID 132 (E): C 179.097 179.097 178.762 0.335 RESID 132 (E): CA 57.978 57.978 58.791 -0.813 RESID 132 (E): CB 27.372 27.372 29.314 -1.942 RESID 132 (E): H 7.226 7.226 7.523 -0.297 RESID 133 (L): N 120.835 120.835 119.771 1.064 RESID 133 (L): C 178.016 178.016 177.760 0.256 RESID 133 (L): CA 56.802 56.802 57.403 -0.601 RESID 133 (L): CB 39.781 39.781 41.717 -1.936 RESID 133 (L): H 7.467 7.467 7.299 0.168 RESID 134 (F): N 112.847 112.847 117.592 -4.745 RESID 134 (F): C 176.258 176.258 177.461 -1.203 RESID 134 (F): CA 56.539 56.539 59.517 -2.978 RESID 134 (F): CB 37.863 37.863 38.066 -0.203 RESID 134 (F): H 6.926 6.926 7.185 -0.259 RESID 135 (R): N 123.664 123.664 117.576 6.088 RESID 135 (R): C 176.957 176.957 176.430 0.527 RESID 135 (R): CA 58.937 58.937 57.805 1.132 RESID 135 (R): CB 28.011 28.011 30.443 -2.432 RESID 135 (R): H 7.144 7.144 7.802 -0.658 RESID 136 (D): N 116.448 116.448 116.405 0.043 RESID 136 (D): C 175.339 175.339 176.793 -1.454 RESID 136 (D): CA 53.343 53.343 54.307 -0.964 RESID 136 (D): CB 39.598 39.598 44.697 -5.099 RESID 136 (D): H 8.607 8.607 7.606 1.001 RESID 137 (G): N 108.506 108.506 109.018 -0.512 RESID 137 (G): C 172.324 172.324 173.673 -1.349 RESID 137 (G): CA 42.795 42.795 44.608 -1.813 RESID 137 (G): H 7.468 7.468 8.330 -0.862 RESID 138 (V): N 120.519 120.519 122.836 -2.317 RESID 138 (V): C 174.160 174.160 174.940 -0.780 RESID 138 (V): CA 61.893 61.893 61.584 0.309 RESID 138 (V): CB 30.808 30.808 29.455 1.353 RESID 138 (V): H 8.181 8.181 8.432 -0.251 RESID 139 (N): N 115.573 115.573 121.971 -6.398 RESID 139 (N): C 174.959 174.959 175.676 -0.717 RESID 139 (N): CA 51.025 51.025 51.128 -0.103 RESID 139 (N): CB 38.639 38.639 40.350 -1.711 RESID 139 (N): H 6.261 6.261 7.802 -1.541 RESID 140 (W): N 118.231 118.231 126.989 -8.758 RESID 140 (W): C 177.976 177.976 177.867 0.109 RESID 140 (W): CA 60.135 60.135 59.760 0.376 RESID 140 (W): CB 29.609 29.609 29.846 -0.237 RESID 140 (W): H 8.413 8.413 8.687 -0.274 RESID 141 (G): N 106.238 106.238 105.807 0.431 RESID 141 (G): C 177.297 177.297 175.809 1.488 RESID 141 (G): CA 46.471 46.471 46.667 -0.196 RESID 141 (G): H 8.494 8.494 8.806 -0.312 RESID 142 (R): N 121.156 121.156 121.482 -0.326 RESID 142 (R): C 177.457 177.457 178.013 -0.556 RESID 142 (R): CA 57.498 57.498 57.599 -0.101 RESID 142 (R): CB 29.609 29.609 30.099 -0.491 RESID 142 (R): H 8.104 8.104 7.542 0.562 RESID 143 (I): N 120.888 120.888 120.636 0.252 RESID 143 (I): C 177.756 177.756 177.367 0.389 RESID 143 (I): CA 65.889 65.889 64.324 1.565 RESID 143 (I): CB 35.603 35.603 37.934 -2.331 RESID 143 (I): H 7.696 7.696 8.191 -0.495 RESID 144 (V): N 120.958 120.958 119.244 1.714 RESID 144 (V): C 177.557 177.557 177.621 -0.064 RESID 144 (V): CA 67.088 67.088 66.815 0.273 RESID 144 (V): CB 30.089 30.089 30.061 0.029 RESID 144 (V): H 8.229 8.229 7.506 0.723 RESID 145 (A): N 121.229 121.229 122.706 -1.477 RESID 145 (A): C 177.999 177.999 179.036 -1.037 RESID 145 (A): CA 54.062 54.062 55.026 -0.964 RESID 145 (A): CB 16.983 16.983 18.241 -1.258 RESID 145 (A): H 7.579 7.579 7.498 0.081 RESID 146 (F): N 119.338 119.338 120.090 -0.752 RESID 146 (F): C 179.432 179.432 177.114 2.318 RESID 146 (F): CA 61.169 61.169 61.730 -0.561 RESID 146 (F): CB 37.863 37.863 39.000 -1.137 RESID 146 (F): H 7.985 7.985 8.272 -0.287 RESID 147 (F): N 119.900 119.900 117.520 2.380 RESID 147 (F): C 177.399 177.399 177.755 -0.356 RESID 147 (F): CA 59.119 59.119 62.033 -2.914 RESID 147 (F): CB 39.438 39.438 38.420 1.018 RESID 147 (F): H 7.824 7.824 8.409 -0.585 RESID 148 (S): N 114.725 114.725 116.659 -1.934 RESID 148 (S): C 177.357 177.357 176.147 1.210 RESID 148 (S): CA 63.115 63.115 62.108 1.007 RESID 148 (S): CB 61.893 61.893 62.318 -0.425 RESID 148 (S): H 8.423 8.423 7.907 0.516 RESID 149 (F): N 124.361 124.361 121.435 2.926 RESID 149 (F): C 176.338 176.338 178.040 -1.702 RESID 149 (F): CA 59.336 59.336 61.467 -2.131 RESID 149 (F): CB 37.281 37.281 38.460 -1.179 RESID 149 (F): H 9.097 9.097 8.238 0.859 RESID 150 (G): N 105.935 105.935 105.823 0.112 RESID 150 (G): C 176.398 176.398 176.122 0.276 RESID 150 (G): CA 47.030 47.030 46.643 0.387 RESID 150 (G): H 7.937 7.937 7.902 0.035 RESID 151 (G): N 107.449 107.449 110.220 -2.771 RESID 151 (G): C 174.300 174.300 175.955 -1.655 RESID 151 (G): CA 46.950 46.950 46.738 0.212 RESID 151 (G): H 8.803 8.803 8.303 0.500 RESID 152 (A): N 124.384 124.384 124.876 -0.492 RESID 152 (A): C 177.636 177.636 179.260 -1.624 RESID 152 (A): CA 54.142 54.142 54.643 -0.501 RESID 152 (A): CB 17.063 17.063 18.390 -1.327 RESID 152 (A): H 8.232 8.232 7.937 0.295 RESID 153 (L): N 118.871 118.871 120.154 -1.283 RESID 153 (L): C 179.937 179.937 178.681 1.256 RESID 153 (L): CA 56.588 56.588 57.768 -1.180 RESID 153 (L): CB 40.660 40.660 41.749 -1.089 RESID 153 (L): H 8.159 8.159 7.818 0.341 RESID 154 (C): N 118.554 118.554 118.709 -0.155 RESID 154 (C): C 177.332 177.332 176.957 0.375 RESID 154 (C): CA 60.296 60.296 62.714 -2.418 RESID 154 (C): CB 25.237 25.237 25.963 -0.726 RESID 154 (C): H 8.049 8.049 8.548 -0.499 RESID 155 (V): N 118.474 118.474 122.164 -3.690 RESID 155 (V): C 175.723 175.723 178.431 -2.708 RESID 155 (V): CA 66.129 66.129 67.106 -0.977 RESID 155 (V): CB 30.728 30.728 30.838 -0.110 RESID 155 (V): H 8.016 8.016 7.468 0.548 RESID 156 (E): N 119.114 119.114 118.517 0.597 RESID 156 (E): C 178.036 178.036 179.072 -1.036 RESID 156 (E): CA 61.278 61.278 58.266 3.012 RESID 156 (E): CB 27.452 27.452 28.923 -1.471 RESID 156 (E): H 8.025 8.025 7.909 0.116 RESID 157 (S): N 113.391 113.391 116.288 -2.897 RESID 157 (S): C 175.299 175.299 176.190 -0.891 RESID 157 (S): CA 62.373 62.373 62.237 0.136 RESID 157 (S): CB 60.854 60.854 63.233 -2.379 RESID 157 (S): H 7.629 7.629 7.961 -0.332 RESID 158 (V): N 120.493 120.493 120.987 -0.494 RESID 158 (V): C 173.977 173.977 177.430 -3.453 RESID 158 (V): CA 65.729 65.729 64.281 1.448 RESID 158 (V): CB 29.609 29.609 31.148 -1.539 RESID 158 (V): H 7.374 7.374 7.496 -0.122 RESID 159 (D): N 123.215 123.215 121.876 1.339 RESID 159 (D): C 177.696 177.696 177.604 0.092 RESID 159 (D): CA 56.619 56.619 56.650 -0.031 RESID 159 (D): CB 39.918 39.918 40.962 -1.044 RESID 159 (D): H 8.309 8.309 8.448 -0.139 RESID 160 (K): N 115.648 115.648 118.133 -2.485 RESID 160 (K): C 174.839 174.839 175.523 -0.684 RESID 160 (K): CA 55.101 55.101 55.918 -0.817 RESID 160 (K): CB 30.488 30.488 32.985 -2.497 RESID 160 (K): H 7.541 7.541 7.443 0.098 RESID 161 (E): N 113.911 113.911 117.157 -3.246 RESID 161 (E): C 175.781 175.781 176.578 -0.797 RESID 161 (E): CA 56.779 56.779 58.165 -1.386 RESID 161 (E): CB 25.054 25.054 27.699 -2.645 RESID 161 (E): H 7.842 7.842 8.041 -0.199 RESID 162 (M): N 118.882 118.882 116.389 2.493 RESID 162 (M): C 176.597 176.597 177.444 -0.847 RESID 162 (M): CA 52.646 52.646 57.572 -4.926 RESID 162 (M): CB 30.488 30.488 33.881 -3.393 RESID 162 (M): H 8.420 8.420 8.274 0.146 RESID 163 (Q): N 119.366 119.366 117.485 1.881 RESID 163 (Q): C 177.397 177.397 176.932 0.465 RESID 163 (Q): CA 59.176 59.176 58.760 0.416 RESID 163 (Q): CB 26.093 26.093 27.392 -1.299 RESID 163 (Q): H 8.615 8.615 8.140 0.475 RESID 164 (V): N 116.957 116.957 120.599 -3.642 RESID 164 (V): C 175.459 175.459 177.597 -2.138 RESID 164 (V): CA 62.852 62.852 65.911 -3.059 RESID 164 (V): CB 30.089 30.089 31.411 -1.322 RESID 164 (V): H 7.938 7.938 8.122 -0.184 RESID 165 (L): N 117.124 117.124 119.318 -2.194 RESID 165 (L): C 177.714 177.714 178.469 -0.755 RESID 165 (L): CA 55.683 55.683 58.069 -2.386 RESID 165 (L): CB 39.678 39.678 41.814 -2.136 RESID 165 (L): H 7.741 7.741 7.742 -0.001 RESID 166 (V): N 119.434 119.434 118.163 1.271 RESID 166 (V): C 176.817 176.817 178.184 -1.367 RESID 166 (V): CA 66.848 66.848 65.484 1.365 RESID 166 (V): CB 29.370 29.370 31.117 -1.747 RESID 166 (V): H 7.342 7.342 7.993 -0.651 RESID 167 (S): N 110.775 110.775 115.711 -4.936 RESID 167 (S): C 176.737 176.737 175.977 0.760 RESID 167 (S): CA 60.215 60.215 61.584 -1.369 RESID 167 (S): CB 61.654 61.654 62.801 -1.147 RESID 167 (S): H 8.099 8.099 8.766 -0.667 RESID 168 (R): N 122.916 122.916 119.469 3.447 RESID 168 (R): C 175.439 175.439 177.408 -1.969 RESID 168 (R): CA 60.615 60.615 56.590 4.026 RESID 168 (R): CB 28.011 28.011 30.627 -2.616 RESID 168 (R): H 6.596 6.596 7.429 -0.833 RESID 169 (I): N 118.335 118.335 121.038 -2.703 RESID 169 (I): C 177.779 177.779 177.691 0.088 RESID 169 (I): CA 64.131 64.131 65.747 -1.616 RESID 169 (I): CB 36.961 36.961 37.715 -0.754 RESID 169 (I): H 7.928 7.928 8.046 -0.118 RESID 170 (A): N 119.271 119.271 121.126 -1.855 RESID 170 (A): C 179.195 179.195 179.083 0.112 RESID 170 (A): CA 53.902 53.902 55.519 -1.617 RESID 170 (A): CB 16.824 16.824 17.867 -1.044 RESID 170 (A): H 7.672 7.672 7.923 -0.251 RESID 171 (A): N 120.393 120.393 121.989 -1.596 RESID 171 (A): C 180.833 180.833 179.659 1.174 RESID 171 (A): CA 54.142 54.142 54.548 -0.406 RESID 171 (A): CB 16.504 16.504 17.730 -1.226 RESID 171 (A): H 7.258 7.258 7.586 -0.328 RESID 172 (W): N 121.501 121.501 118.561 2.940 RESID 172 (W): C 179.350 179.350 178.608 0.742 RESID 172 (W): CA 57.019 57.019 59.006 -1.987 RESID 172 (W): CB 27.292 27.292 28.725 -1.433 RESID 172 (W): H 8.936 8.936 7.541 1.395 RESID 173 (M): N 117.211 117.211 119.931 -2.720 RESID 173 (M): C 176.158 176.158 178.283 -2.125 RESID 173 (M): CA 60.238 60.238 59.310 0.928 RESID 173 (M): CB 28.833 28.833 32.960 -4.127 RESID 173 (M): H 8.885 8.885 8.658 0.227 RESID 174 (A): N 120.901 120.901 120.379 0.522 RESID 174 (A): C 178.875 178.875 179.619 -0.744 RESID 174 (A): CA 54.861 54.861 55.380 -0.519 RESID 174 (A): CB 16.687 16.687 18.093 -1.407 RESID 174 (A): H 8.206 8.206 8.281 -0.075 RESID 175 (T): N 116.591 116.591 117.001 -0.410 RESID 175 (T): C 174.782 174.782 176.704 -1.922 RESID 175 (T): CA 66.209 66.209 66.827 -0.618 RESID 175 (T): CB 68.046 68.046 68.778 -0.732 RESID 175 (T): H 8.530 8.530 7.732 0.798 RESID 176 (Y): N 123.375 123.375 122.972 0.403 RESID 176 (Y): C 179.255 179.255 177.054 2.201 RESID 176 (Y): CA 62.373 62.373 60.352 2.021 RESID 176 (Y): CB 37.863 37.863 38.812 -0.949 RESID 176 (Y): H 8.822 8.822 8.364 0.458 RESID 177 (L): N 119.511 119.511 121.957 -2.446 RESID 177 (L): C 177.979 177.979 178.314 -0.335 RESID 177 (L): CA 58.457 58.457 58.569 -0.112 RESID 177 (L): CB 41.276 41.276 41.745 -0.469 RESID 177 (L): H 8.759 8.759 8.619 0.140 RESID 178 (N): N 117.233 117.233 116.334 0.899 RESID 178 (N): C 176.021 176.021 176.740 -0.719 RESID 178 (N): CA 55.843 55.843 56.000 -0.157 RESID 178 (N): CB 38.103 38.103 38.331 -0.228 RESID 178 (N): H 8.333 8.333 7.815 0.518 RESID 179 (D): N 115.264 115.264 118.474 -3.210 RESID 179 (D): C 177.557 177.557 176.785 0.772 RESID 179 (D): CA 55.900 55.900 56.351 -0.451 RESID 179 (D): CB 39.279 39.279 41.459 -2.179 RESID 179 (D): H 8.451 8.451 7.794 0.657 RESID 180 (H): N 111.728 111.728 115.196 -3.468 RESID 180 (H): C 175.479 175.479 176.294 -0.815 RESID 180 (H): CA 55.421 55.421 56.890 -1.469 RESID 180 (H): CB 29.609 29.609 31.671 -2.062 RESID 180 (H): H 8.073 8.073 7.749 0.324 RESID 181 (L): N 116.833 116.833 121.684 -4.851 RESID 181 (L): C 176.160 176.160 178.519 -2.359 RESID 181 (L): CA 55.021 55.021 58.722 -3.701 RESID 181 (L): CB 41.756 41.756 41.975 -0.219 RESID 181 (L): H 7.183 7.183 7.466 -0.283 RESID 182 (E): N 121.364 121.364 118.603 2.761 RESID 182 (E): CA 61.014 61.014 61.745 -0.731 RESID 182 (E): CB 25.956 25.956 27.585 -1.629 RESID 182 (E): H 8.596 8.596 8.740 -0.144 RESID 184 (W): N 117.804 117.804 120.646 -2.842 RESID 184 (W): C 179.217 179.217 178.119 1.098 RESID 184 (W): CA 65.672 65.672 59.680 5.992 RESID 184 (W): CB 29.073 29.073 29.682 -0.609 RESID 184 (W): H 7.070 7.070 7.631 -0.561 RESID 185 (I): N 121.825 121.825 119.028 2.797 RESID 185 (I): C 178.655 178.655 178.603 0.052 RESID 185 (I): CA 65.272 65.272 65.001 0.271 RESID 185 (I): CB 35.945 35.945 37.842 -1.897 RESID 185 (I): H 8.396 8.396 8.515 -0.119 RESID 186 (Q): N 116.489 116.489 116.744 -0.255 RESID 186 (Q): C 179.035 179.035 176.777 2.258 RESID 186 (Q): CA 57.818 57.818 57.787 0.031 RESID 186 (Q): CB 26.813 26.813 28.173 -1.360 RESID 186 (Q): H 8.374 8.374 7.823 0.551 RESID 187 (E): N 118.764 118.764 119.102 -0.338 RESID 187 (E): C 176.458 176.458 177.687 -1.229 RESID 187 (E): CA 57.019 57.019 57.051 -0.032 RESID 187 (E): CB 28.411 28.411 30.531 -2.120 RESID 187 (E): H 7.515 7.515 7.524 -0.009 RESID 188 (N): N 116.561 116.561 116.190 0.371 RESID 188 (N): C 173.620 173.620 174.731 -1.111 RESID 188 (N): CA 52.863 52.863 53.188 -0.325 RESID 188 (N): CB 36.721 36.721 39.183 -2.462 RESID 188 (N): H 7.092 7.092 7.534 -0.442 RESID 189 (G): N 104.897 104.897 103.548 1.349 RESID 189 (G): C 175.658 175.658 172.998 2.660 RESID 189 (G): CA 44.792 44.792 44.408 0.384 RESID 189 (G): H 7.339 7.339 7.263 0.076 RESID 190 (G): N 108.292 108.292 109.487 -1.195 RESID 190 (G): C 173.021 173.021 174.913 -1.892 RESID 190 (G): CA 43.354 43.354 45.379 -2.025 RESID 190 (G): H 8.462 8.462 9.322 -0.860 RESID 191 (W): N 118.031 118.031 121.430 -3.399 RESID 191 (W): C 178.136 178.136 177.269 0.867 RESID 191 (W): CA 59.416 59.416 60.003 -0.587 RESID 191 (W): CB 28.650 28.650 29.015 -0.365 RESID 191 (W): H 8.673 8.673 8.322 0.351 RESID 192 (D): N 117.298 117.298 119.190 -1.892 RESID 192 (D): C 179.058 179.058 177.751 1.307 RESID 192 (D): CA 56.859 56.859 56.380 0.479 RESID 192 (D): CB 39.279 39.279 39.349 -0.070 RESID 192 (D): H 8.846 8.846 8.008 0.838 RESID 193 (T): N 116.061 116.061 114.366 1.695 RESID 193 (T): C 174.979 174.979 175.989 -1.010 RESID 193 (T): CA 65.649 65.649 64.429 1.220 RESID 193 (T): CB 67.327 67.327 68.405 -1.078 RESID 193 (T): H 7.431 7.431 7.299 0.132 RESID 194 (F): N 121.789 121.789 122.769 -0.980 RESID 194 (F): C 176.418 176.418 177.243 -0.825 RESID 194 (F): CA 61.014 61.014 60.670 0.344 RESID 194 (F): CB 36.881 36.881 39.154 -2.273 RESID 194 (F): H 6.527 6.527 7.902 -1.375 RESID 195 (V): N 116.988 116.988 118.817 -1.829 RESID 195 (V): C 178.078 178.078 177.801 0.277 RESID 195 (V): CA 65.752 65.752 66.041 -0.289 RESID 195 (V): CB 30.488 30.488 30.459 0.029 RESID 195 (V): H 7.747 7.747 8.257 -0.510 RESID 196 (E): N 120.171 120.171 119.372 0.799 RESID 196 (E): C 177.976 177.976 178.052 -0.076 RESID 196 (E): CA 58.320 58.320 59.434 -1.114 RESID 196 (E): CB 28.673 28.673 29.299 -0.626 RESID 196 (E): H 7.497 7.497 7.710 -0.213 RESID 197 (L): N 117.210 117.210 113.734 3.476 RESID 197 (L): C 178.376 178.376 176.946 1.430 RESID 197 (L): CA 55.900 55.900 55.253 0.647 RESID 197 (L): CB 42.395 42.395 41.767 0.628 RESID 197 (L): H 7.626 7.626 7.376 0.250 RESID 198 (Y): N 115.681 115.681 120.786 -5.105 RESID 198 (Y): C 176.577 176.577 176.577 0.000 RESID 198 (Y): CA 58.377 58.377 59.331 -0.954 RESID 198 (Y): CB 37.521 37.521 39.620 -2.099 RESID 198 (Y): H 8.081 8.081 7.472 0.609 RESID 199 (G): N 108.201 108.201 104.501 3.700 RESID 199 (G): C 173.640 173.640 175.072 -1.432 RESID 199 (G): CA 44.553 44.553 45.103 -0.550 RESID 199 (G): H 8.032 8.032 8.138 -0.106 RESID 200 (N): N 118.385 118.385 119.031 -0.646 RESID 200 (N): C 175.081 175.081 174.151 0.930 RESID 200 (N): CA 52.784 52.784 53.118 -0.334 RESID 200 (N): CB 37.441 37.441 39.371 -1.930 RESID 200 (N): H 8.300 8.300 8.202 0.098 N HA C CA CB H RESID 6 (Q): 3.269 ----- -0.055 -0.282 1.090 -0.090 RESID 7 (S): 1.212 ----- -0.201 -4.749 -0.827 -0.659 RESID 8 (N): -1.415 ----- 0.010 -2.779 -1.622 0.453 RESID 9 (R): -2.329 ----- -1.638 -1.226 1.129 -0.980 RESID 10 (E): -2.770 ----- 0.288 -3.720 -0.145 -0.426 RESID 11 (L): -0.642 ----- -0.927 -0.589 -1.444 0.113 RESID 12 (V): -2.234 ----- -2.092 -0.172 -0.292 -0.505 RESID 13 (V): 0.421 ----- 1.138 0.034 -2.179 0.294 RESID 14 (D): -1.972 ----- -0.815 0.178 1.079 -0.065 RESID 15 (F): -0.520 ----- 0.527 1.269 -0.571 -0.076 RESID 16 (L): -3.842 ----- -2.793 -0.775 -1.474 0.680 RESID 17 (S): -1.527 ----- 0.528 -0.082 -2.021 0.056 RESID 18 (Y): 1.959 ----- 0.252 -1.699 -1.986 0.068 RESID 19 (K): -0.001 ----- 1.108 -1.855 -3.254 0.769 RESID 20 (L): -0.333 ----- 2.758 1.761 -2.241 0.749 RESID 21 (S): 4.677 ----- 3.491 1.623 -0.984 0.996 RESID 22 (Q): 1.480 ----- 1.341 0.091 -2.330 0.098 RESID 23 (K): -0.411 ----- 0.656 -3.130 -3.218 -0.983 RESID 24 (G): -3.579 ----- 0.850 -0.696 ----- -0.475 RESID 25 (Y): 2.660 ----- -0.201 2.489 2.165 0.480 RESID 26 (S): -6.661 ----- -2.196 -2.703 -0.402 0.380 RESID 27 (W): 5.074 ----- -2.961 0.517 0.083 0.522 RESID 28 (S): -0.740 ----- -2.826 5.830 -0.250 0.325 RESID 29 (Q): 0.874 ----- 1.334 -2.063 -1.050 -0.502 RESID 30 (F): -4.869 ----- 0.840 -2.364 -2.755 -1.235 RESID 87 (A): -0.049 ----- -1.035 -2.552 -1.831 -0.852 RESID 88 (A): 1.619 ----- -0.209 3.883 0.416 0.308 RESID 89 (V): 0.489 ----- 0.251 -4.261 -0.356 -0.081 RESID 90 (K): 1.693 ----- -2.682 -3.537 -2.807 0.164 RESID 91 (Q): -3.078 ----- -1.116 -0.794 -0.768 0.100 RESID 92 (A): -3.656 ----- -0.296 -1.026 -1.442 -0.578 RESID 93 (L): 1.536 ----- -0.102 0.494 0.246 0.299 RESID 94 (R): -2.038 ----- -0.194 -0.049 -1.683 0.066 RESID 95 (E): -3.047 ----- 0.664 -1.473 -1.400 -0.538 RESID 96 (A): 1.836 ----- 1.334 -0.566 -0.803 0.986 RESID 97 (G): 1.088 ----- 1.919 -1.385 ----- 0.647 RESID 98 (D): 0.009 ----- -0.128 -0.973 -2.447 -0.321 RESID 99 (E): 0.801 ----- 0.297 -5.283 -1.081 0.303 RESID 100 (F): 1.072 ----- 0.800 -3.862 0.749 0.564 RESID 101 (E): -3.798 ----- -1.739 -2.637 -1.265 -0.552 RESID 102 (L): 0.442 ----- ----- -1.432 -0.840 -0.497 RESID 103 (R): -2.840 ----- -0.546 0.732 -0.029 -0.086 RESID 104 (Y): -0.836 ----- -2.296 -0.726 -2.207 -0.229 RESID 105 (R): 1.279 ----- 1.589 1.496 -1.255 -1.197 RESID 106 (R): -0.877 ----- 1.177 1.467 -2.762 0.680 RESID 107 (A): 0.541 ----- -0.931 0.723 0.267 -0.131 RESID 108 (F): 4.317 ----- -0.349 0.663 0.848 0.202 RESID 109 (S): -3.171 ----- 0.842 -2.582 -1.191 0.151 RESID 110 (D): -2.023 ----- -0.124 -1.067 -2.686 -0.262 RESID 111 (L): 0.504 ----- 0.398 -1.369 -1.161 -0.535 RESID 112 (T): -2.867 ----- -0.541 -1.332 -0.949 0.233 RESID 113 (S): -2.302 ----- -0.806 -1.470 -0.678 -0.135 RESID 114 (Q): -3.690 ----- -1.677 -1.787 -0.574 -0.664 RESID 115 (L): 0.222 ----- -1.137 -1.298 -0.131 -0.641 RESID 116 (H): 2.866 ----- -0.135 -0.378 -1.093 0.111 RESID 117 (I): 7.925 ----- 1.152 -1.287 1.577 0.533 RESID 118 (T): -3.101 ----- ----- -1.859 -5.333 0.137 RESID 120 (G): 1.241 ----- 6.848 -1.353 ----- 0.273 RESID 121 (T): -1.269 ----- 4.264 0.367 -2.765 -0.532 RESID 122 (A): -3.839 ----- 0.545 -1.068 -2.340 -0.504 RESID 123 (Y): 4.959 ----- -1.171 1.395 -2.083 0.937 RESID 124 (Q): -6.323 ----- -0.239 -0.418 -1.933 1.171 RESID 125 (S): -1.350 ----- 3.398 -0.198 -1.440 -0.320 RESID 126 (F): -10.228 ----- -1.949 0.272 -1.412 -1.418 RESID 127 (E): 0.521 ----- -2.085 -1.569 -0.180 0.574 RESID 128 (Q): -4.535 ----- -0.345 -0.622 -1.451 -0.550 RESID 129 (V): -1.053 ----- -0.912 -1.066 -1.255 -0.554 RESID 130 (V): -0.603 ----- 0.121 -0.708 -0.800 -0.330 RESID 131 (N): 0.047 ----- 1.547 -1.852 -2.326 -0.205 RESID 132 (E): -1.260 ----- 0.335 -0.813 -1.942 -0.297 RESID 133 (L): 1.064 ----- 0.256 -0.601 -1.936 0.168 RESID 134 (F): -4.745 ----- -1.203 -2.978 -0.203 -0.259 RESID 135 (R): 6.088 ----- 0.527 1.132 -2.432 -0.658 RESID 136 (D): 0.043 ----- -1.454 -0.964 -5.099 1.001 RESID 137 (G): -0.512 ----- -1.349 -1.813 ----- -0.862 RESID 138 (V): -2.317 ----- -0.780 0.309 1.353 -0.251 RESID 139 (N): -6.398 ----- -0.717 -0.103 -1.711 -1.541 RESID 140 (W): -8.758 ----- 0.109 0.376 -0.237 -0.274 RESID 141 (G): 0.431 ----- 1.488 -0.196 ----- -0.312 RESID 142 (R): -0.326 ----- -0.556 -0.101 -0.491 0.562 RESID 143 (I): 0.252 ----- 0.389 1.565 -2.331 -0.495 RESID 144 (V): 1.714 ----- -0.064 0.273 0.029 0.723 RESID 145 (A): -1.477 ----- -1.037 -0.964 -1.258 0.081 RESID 146 (F): -0.752 ----- 2.318 -0.561 -1.137 -0.287 RESID 147 (F): 2.380 ----- -0.356 -2.914 1.018 -0.585 RESID 148 (S): -1.934 ----- 1.210 1.007 -0.425 0.516 RESID 149 (F): 2.926 ----- -1.702 -2.131 -1.179 0.859 RESID 150 (G): 0.112 ----- 0.276 0.387 ----- 0.035 RESID 151 (G): -2.771 ----- -1.655 0.212 ----- 0.500 RESID 152 (A): -0.492 ----- -1.624 -0.501 -1.327 0.295 RESID 153 (L): -1.283 ----- 1.256 -1.180 -1.089 0.341 RESID 154 (C): -0.155 ----- 0.375 -2.418 -0.726 -0.499 RESID 155 (V): -3.690 ----- -2.708 -0.977 -0.110 0.548 RESID 156 (E): 0.597 ----- -1.036 3.012 -1.471 0.116 RESID 157 (S): -2.897 ----- -0.891 0.136 -2.379 -0.332 RESID 158 (V): -0.494 ----- -3.453 1.448 -1.539 -0.122 RESID 159 (D): 1.339 ----- 0.092 -0.031 -1.044 -0.139 RESID 160 (K): -2.485 ----- -0.684 -0.817 -2.497 0.098 RESID 161 (E): -3.246 ----- -0.797 -1.386 -2.645 -0.199 RESID 162 (M): 2.493 ----- -0.847 -4.926 -3.393 0.146 RESID 163 (Q): 1.881 ----- 0.465 0.416 -1.299 0.475 RESID 164 (V): -3.642 ----- -2.138 -3.059 -1.322 -0.184 RESID 165 (L): -2.194 ----- -0.755 -2.386 -2.136 -0.001 RESID 166 (V): 1.271 ----- -1.367 1.365 -1.747 -0.651 RESID 167 (S): -4.936 ----- 0.760 -1.369 -1.147 -0.667 RESID 168 (R): 3.447 ----- -1.969 4.026 -2.616 -0.833 RESID 169 (I): -2.703 ----- 0.088 -1.616 -0.754 -0.118 RESID 170 (A): -1.855 ----- 0.112 -1.617 -1.044 -0.251 RESID 171 (A): -1.596 ----- 1.174 -0.406 -1.226 -0.328 RESID 172 (W): 2.940 ----- 0.742 -1.987 -1.433 1.395 RESID 173 (M): -2.720 ----- -2.125 0.928 -4.127 0.227 RESID 174 (A): 0.522 ----- -0.744 -0.519 -1.407 -0.075 RESID 175 (T): -0.410 ----- -1.922 -0.618 -0.732 0.798 RESID 176 (Y): 0.403 ----- 2.201 2.021 -0.949 0.458 RESID 177 (L): -2.446 ----- -0.335 -0.112 -0.469 0.140 RESID 178 (N): 0.899 ----- -0.719 -0.157 -0.228 0.518 RESID 179 (D): -3.210 ----- 0.772 -0.451 -2.179 0.657 RESID 180 (H): -3.468 ----- -0.815 -1.469 -2.062 0.324 RESID 181 (L): -4.851 ----- -2.359 -3.701 -0.219 -0.283 RESID 182 (E): 2.761 ----- ----- -0.731 -1.629 -0.144 RESID 184 (W): -2.842 ----- 1.098 5.992 -0.609 -0.561 RESID 185 (I): 2.797 ----- 0.052 0.271 -1.897 -0.119 RESID 186 (Q): -0.255 ----- 2.258 0.031 -1.360 0.551 RESID 187 (E): -0.338 ----- -1.229 -0.032 -2.120 -0.009 RESID 188 (N): 0.371 ----- -1.111 -0.325 -2.462 -0.442 RESID 189 (G): 1.349 ----- 2.660 0.384 ----- 0.076 RESID 190 (G): -1.195 ----- -1.892 -2.025 ----- -0.860 RESID 191 (W): -3.399 ----- 0.867 -0.587 -0.365 0.351 RESID 192 (D): -1.892 ----- 1.307 0.479 -0.070 0.838 RESID 193 (T): 1.695 ----- -1.010 1.220 -1.078 0.132 RESID 194 (F): -0.980 ----- -0.825 0.344 -2.273 -1.375 RESID 195 (V): -1.829 ----- 0.277 -0.289 0.029 -0.510 RESID 196 (E): 0.799 ----- -0.076 -1.114 -0.626 -0.213 RESID 197 (L): 3.476 ----- 1.430 0.647 0.628 0.250 RESID 198 (Y): -5.105 ----- 0.000 -0.954 -2.099 0.609 RESID 199 (G): 3.700 ----- -1.432 -0.550 ----- -0.106 RESID 200 (N): -0.646 ----- 0.930 -0.334 -1.930 0.098 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 138 Average Difference: 0.717 +/- 2.814 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: 1.510 ppm Count: 135 Average Difference: 0.127 +/- 1.510 ppm DATA CS_STAT_INFO CA RMS: 1.858 ppm Count: 138 Average Difference: 0.603 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 1.720 ppm Count: 128 Average Difference: 1.222 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 138 Average Difference: 0.034 +/- 0.553 ppm