For BMRB entry 26061: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.825 -0.022 RESID 82 (W): C 175.458 175.458 176.781 -1.323 RESID 82 (W): CA 55.726 55.726 56.754 -1.028 RESID 82 (W): CB 28.292 28.292 30.270 -1.978 RESID 83 (S): N 115.142 115.142 116.817 -1.675 RESID 83 (S): HA 4.341 4.341 4.547 -0.206 RESID 83 (S): C 173.515 173.515 174.275 -0.760 RESID 83 (S): CA 60.090 60.090 59.375 0.715 RESID 83 (S): CB 63.720 63.720 64.075 -0.355 RESID 83 (S): H 7.703 7.703 8.796 -1.093 RESID 84 (K): N 117.459 117.459 118.645 -1.186 RESID 84 (K): C 175.682 175.682 175.088 0.594 RESID 84 (K): CA 54.556 54.556 55.319 -0.763 RESID 84 (K): CB 35.909 35.909 34.321 1.588 RESID 84 (K): H 7.051 7.051 7.579 -0.528 RESID 85 (D): N 120.354 120.354 118.973 1.381 RESID 85 (D): H 8.430 8.430 8.801 -0.371 RESID 86 (Y): N 111.899 111.899 118.319 -6.420 RESID 86 (Y): HA 4.625 4.625 4.765 -0.140 RESID 86 (Y): CA 56.601 56.601 56.884 -0.283 RESID 86 (Y): CB 41.643 41.643 41.444 0.199 RESID 86 (Y): H 7.789 7.789 7.596 0.193 RESID 87 (D): N 118.283 118.283 121.693 -3.410 RESID 87 (D): HA 5.108 5.108 4.885 0.223 RESID 87 (D): C 176.004 176.004 175.580 0.424 RESID 87 (D): CA 57.287 57.287 55.122 2.165 RESID 87 (D): CB 44.463 44.463 43.801 0.662 RESID 87 (D): H 9.478 9.478 9.394 0.084 RESID 88 (V): N 116.247 116.247 117.679 -1.432 RESID 88 (V): HA 4.794 4.794 4.977 -0.183 RESID 88 (V): C 172.171 172.171 173.441 -1.270 RESID 88 (V): CA 60.265 60.265 60.530 -0.265 RESID 88 (V): CB 36.044 36.044 35.995 0.049 RESID 88 (V): H 8.396 8.396 7.668 0.728 RESID 89 (C): N 125.782 125.782 125.337 0.445 RESID 89 (C): HA 4.498 4.498 4.593 -0.095 RESID 89 (C): C 174.512 174.512 172.791 1.721 RESID 89 (C): CA 55.754 55.754 55.801 -0.047 RESID 89 (C): CB 28.721 28.721 29.849 -1.127 RESID 89 (C): H 8.214 8.214 8.131 0.083 RESID 90 (V): N 129.031 129.031 128.331 0.700 RESID 90 (V): HA 4.535 4.535 4.426 0.109 RESID 90 (V): C 173.477 173.477 174.317 -0.840 RESID 90 (V): CA 61.937 61.937 61.197 0.740 RESID 90 (V): CB 32.952 32.952 32.694 0.258 RESID 90 (V): H 8.779 8.779 8.176 0.603 RESID 91 (C): N 130.380 130.380 130.536 -0.156 RESID 91 (C): HA 4.950 4.950 4.668 0.282 RESID 91 (C): C 172.763 172.763 173.318 -0.555 RESID 91 (C): CA 58.151 58.151 58.205 -0.054 RESID 91 (C): CB 28.404 28.404 27.686 0.718 RESID 91 (C): H 9.138 9.138 8.519 0.619 RESID 92 (H): N 125.262 125.262 125.373 -0.111 RESID 92 (H): HA 5.514 5.514 4.920 0.594 RESID 92 (H): C 173.125 173.125 173.347 -0.222 RESID 92 (H): CA 53.678 53.678 54.162 -0.484 RESID 92 (H): CB 34.880 34.880 31.457 3.423 RESID 92 (H): H 8.985 8.985 8.267 0.718 RESID 93 (S): N 118.636 118.636 115.180 3.456 RESID 93 (S): CA 58.312 58.312 56.145 2.167 RESID 93 (S): CB 64.958 64.958 64.067 0.892 RESID 93 (S): H 10.453 10.453 8.462 1.991 RESID 94 (E): HA 4.025 4.025 3.946 0.079 RESID 94 (E): C 178.683 178.683 177.473 1.210 RESID 94 (E): CA 60.451 60.451 58.756 1.695 RESID 94 (E): CB 29.496 29.496 28.563 0.933 RESID 95 (E): N 117.324 117.324 120.480 -3.156 RESID 95 (E): HA 4.230 4.230 4.092 0.138 RESID 95 (E): C 176.950 176.950 177.204 -0.254 RESID 95 (E): CA 57.986 57.986 58.222 -0.236 RESID 95 (E): CB 30.724 30.724 29.158 1.566 RESID 95 (E): H 8.485 8.485 7.558 0.927 RESID 96 (D): N 118.103 118.103 118.528 -0.425 RESID 96 (D): HA 5.171 5.171 4.999 0.172 RESID 96 (D): C 174.269 174.269 176.802 -2.533 RESID 96 (D): CA 53.375 53.375 53.385 -0.010 RESID 96 (D): CB 43.093 43.093 41.114 1.979 RESID 96 (D): H 7.511 7.511 7.665 -0.154 RESID 97 (L): N 120.251 120.251 119.824 0.427 RESID 97 (L): HA 3.484 3.484 4.380 -0.896 RESID 97 (L): C 176.892 176.892 177.690 -0.798 RESID 97 (L): CA 59.118 59.118 58.656 0.462 RESID 97 (L): CB 42.247 42.247 41.633 0.614 RESID 97 (L): H 7.115 7.115 7.631 -0.516 RESID 98 (V): N 117.053 117.053 118.555 -1.502 RESID 98 (V): HA 3.561 3.561 3.794 -0.233 RESID 98 (V): C 177.735 177.735 177.919 -0.184 RESID 98 (V): CA 67.042 67.042 65.802 1.240 RESID 98 (V): CB 30.891 30.891 30.852 0.039 RESID 98 (V): H 8.289 8.289 8.006 0.283 RESID 99 (A): N 122.277 122.277 123.833 -1.556 RESID 99 (A): HA 4.212 4.212 4.012 0.200 RESID 99 (A): C 179.621 179.621 179.072 0.549 RESID 99 (A): CA 55.002 55.002 55.215 -0.213 RESID 99 (A): CB 18.320 18.320 17.886 0.434 RESID 99 (A): H 7.724 7.724 7.556 0.168 RESID 100 (A): N 119.565 119.565 120.643 -1.078 RESID 100 (A): HA 4.237 4.237 3.753 0.484 RESID 100 (A): C 179.256 179.256 179.338 -0.082 RESID 100 (A): CA 55.235 55.235 55.280 -0.045 RESID 100 (A): CB 18.565 18.565 17.777 0.788 RESID 100 (A): H 8.033 8.033 8.242 -0.209 RESID 101 (Q): N 118.001 118.001 116.849 1.152 RESID 101 (Q): HA 3.770 3.770 4.049 -0.279 RESID 101 (Q): C 179.423 179.423 177.735 1.688 RESID 101 (Q): CA 58.715 58.715 58.361 0.353 RESID 101 (Q): CB 28.058 28.058 28.597 -0.539 RESID 101 (Q): H 8.662 8.662 7.842 0.820 RESID 102 (D): N 122.430 122.430 121.746 0.684 RESID 102 (D): HA 4.425 4.425 4.446 -0.021 RESID 102 (D): C 179.197 179.197 178.503 0.694 RESID 102 (D): CA 57.397 57.397 56.984 0.413 RESID 102 (D): CB 39.585 39.585 41.156 -1.571 RESID 102 (D): H 8.732 8.732 7.925 0.807 RESID 103 (L): N 124.170 124.170 118.554 5.616 RESID 103 (L): HA 3.303 3.303 4.506 -1.203 RESID 103 (L): C 178.120 178.120 178.710 -0.590 RESID 103 (L): CA 57.766 57.766 58.289 -0.523 RESID 103 (L): CB 39.593 39.593 41.450 -1.857 RESID 103 (L): H 8.131 8.131 8.403 -0.272 RESID 104 (V): N 120.291 120.291 118.837 1.454 RESID 104 (V): HA 3.141 3.141 3.636 -0.495 RESID 104 (V): C 177.461 177.461 177.468 -0.007 RESID 104 (V): CA 68.307 68.307 65.939 2.368 RESID 104 (V): CB 31.147 31.147 31.275 -0.128 RESID 104 (V): H 8.093 8.093 8.027 0.066 RESID 105 (S): N 114.019 114.019 114.805 -0.786 RESID 105 (S): HA 4.247 4.247 4.195 0.052 RESID 105 (S): C 177.401 177.401 176.301 1.100 RESID 105 (S): CA 61.824 61.824 61.058 0.766 RESID 105 (S): CB 62.704 62.704 62.792 -0.088 RESID 105 (S): H 8.473 8.473 7.765 0.708 RESID 106 (Y): N 123.457 123.457 120.666 2.791 RESID 106 (Y): HA 4.110 4.110 4.212 -0.102 RESID 106 (Y): C 178.447 178.447 177.652 0.795 RESID 106 (Y): CA 60.894 60.894 61.572 -0.678 RESID 106 (Y): CB 38.912 38.912 38.453 0.459 RESID 106 (Y): H 8.301 8.301 7.484 0.817 RESID 107 (L): N 119.240 119.240 116.626 2.614 RESID 107 (L): HA 3.705 3.705 4.024 -0.319 RESID 107 (L): C 179.123 179.123 178.941 0.182 RESID 107 (L): CA 57.949 57.949 56.336 1.613 RESID 107 (L): CB 40.696 40.696 40.397 0.299 RESID 107 (L): H 8.547 8.547 7.749 0.798 RESID 108 (E): N 119.005 119.005 118.378 0.627 RESID 108 (E): HA 4.585 4.585 4.243 0.342 RESID 108 (E): C 178.348 178.348 178.579 -0.231 RESID 108 (E): CA 58.654 58.654 58.800 -0.146 RESID 108 (E): CB 30.190 30.190 29.571 0.619 RESID 108 (E): H 8.576 8.576 8.299 0.277 RESID 109 (G): N 105.353 105.353 107.771 -2.418 RESID 109 (G): C 174.390 174.390 173.873 0.517 RESID 109 (G): CA 45.229 45.229 45.338 -0.109 RESID 109 (G): H 7.726 7.726 7.544 0.182 RESID 111 (T): HA 4.114 4.114 4.490 -0.376 RESID 111 (T): CA 64.024 64.024 63.419 0.605 RESID 111 (T): CB 68.900 68.900 69.345 -0.445 RESID 112 (A): HA 4.294 4.294 4.484 -0.190 RESID 112 (A): C 176.614 176.614 177.730 -1.116 RESID 112 (A): CA 52.678 52.678 51.848 0.830 RESID 112 (A): CB 18.862 18.862 20.137 -1.275 RESID 113 (S): N 113.402 113.402 112.005 1.397 RESID 113 (S): HA 4.073 4.073 4.080 -0.007 RESID 113 (S): C 174.486 174.486 173.733 0.753 RESID 113 (S): CA 58.596 58.596 58.932 -0.336 RESID 113 (S): CB 62.203 62.203 61.803 0.400 RESID 113 (S): H 8.107 8.107 8.142 -0.035 RESID 114 (L): N 119.004 119.004 119.334 -0.330 RESID 114 (L): HA 4.115 4.115 4.716 -0.601 RESID 114 (L): C 175.657 175.657 175.044 0.613 RESID 114 (L): CA 54.419 54.419 53.721 0.698 RESID 114 (L): CB 43.183 43.183 45.454 -2.271 RESID 114 (L): H 7.184 7.184 7.386 -0.202 RESID 115 (R): N 122.105 122.105 121.381 0.724 RESID 115 (R): HA 4.898 4.898 4.597 0.301 RESID 115 (R): C 176.534 176.534 174.631 1.903 RESID 115 (R): CA 54.453 54.453 55.178 -0.725 RESID 115 (R): CB 29.988 29.988 31.026 -1.038 RESID 115 (R): H 9.724 9.724 8.722 1.002 RESID 116 (A): N 131.894 131.894 128.518 3.376 RESID 116 (A): HA 6.227 6.227 5.017 1.210 RESID 116 (A): C 174.376 174.376 176.433 -2.057 RESID 116 (A): CA 50.044 50.044 50.784 -0.740 RESID 116 (A): CB 24.421 24.421 20.563 3.858 RESID 116 (A): H 9.955 9.955 8.437 1.518 RESID 117 (F): N 116.116 116.116 116.896 -0.780 RESID 117 (F): HA 4.766 4.766 4.973 -0.207 RESID 117 (F): C 172.358 172.358 173.540 -1.182 RESID 117 (F): CA 55.508 55.508 56.147 -0.639 RESID 117 (F): CB 41.139 41.139 41.836 -0.697 RESID 117 (F): H 8.078 8.078 8.265 -0.187 RESID 118 (L): N 120.827 120.827 119.192 1.635 RESID 118 (L): C 175.450 175.450 176.570 -1.120 RESID 118 (L): CA 53.237 53.237 53.916 -0.679 RESID 118 (L): CB 40.511 40.511 42.751 -2.240 RESID 118 (L): H 8.249 8.249 8.479 -0.230 RESID 119 (Q): CA 57.033 57.033 54.823 2.210 RESID 120 (L): N 129.555 129.555 123.102 6.453 RESID 120 (L): HA 4.252 4.252 4.423 -0.171 RESID 120 (L): C 176.783 176.783 177.562 -0.779 RESID 120 (L): CA 54.391 54.391 54.898 -0.507 RESID 120 (L): CB 42.611 42.611 42.810 -0.199 RESID 120 (L): H 8.887 8.887 7.970 0.917 RESID 121 (R): N 122.844 122.844 123.411 -0.567 RESID 121 (R): HA 3.447 3.447 4.189 -0.742 RESID 121 (R): C 175.707 175.707 175.171 0.536 RESID 121 (R): CA 55.792 55.792 56.467 -0.675 RESID 121 (R): CB 29.488 29.488 30.291 -0.803 RESID 121 (R): H 8.189 8.189 8.572 -0.383 RESID 122 (D): N 121.253 121.253 122.664 -1.411 RESID 122 (D): HA 4.420 4.420 4.804 -0.384 RESID 122 (D): CA 53.749 53.749 53.602 0.147 RESID 122 (D): CB 41.493 41.493 42.719 -1.226 RESID 122 (D): H 7.347 7.347 8.414 -1.067 RESID 123 (A): N 124.178 124.178 125.084 -0.906 RESID 123 (A): HA 4.295 4.295 4.342 -0.047 RESID 123 (A): C 177.581 177.581 178.007 -0.426 RESID 123 (A): CA 52.257 52.257 52.175 0.082 RESID 123 (A): CB 19.436 19.436 18.916 0.520 RESID 123 (A): H 8.132 8.132 8.269 -0.137 RESID 124 (T): N 115.749 115.749 117.376 -1.627 RESID 124 (T): HA 4.458 4.458 4.426 0.032 RESID 124 (T): C 173.228 173.228 174.562 -1.334 RESID 124 (T): CA 60.060 60.060 60.160 -0.100 RESID 124 (T): CB 69.431 69.431 68.762 0.669 RESID 124 (T): H 8.215 8.215 8.197 0.018 RESID 128 (A): HA 4.232 4.232 4.935 -0.703 RESID 128 (A): C 177.493 177.493 177.170 0.323 RESID 128 (A): CA 52.299 52.299 51.755 0.544 RESID 128 (A): CB 19.270 19.270 20.101 -0.831 RESID 129 (I): N 119.862 119.862 121.217 -1.355 RESID 129 (I): HA 4.064 4.064 4.663 -0.599 RESID 129 (I): C 176.394 176.394 175.367 1.027 RESID 129 (I): CA 61.118 61.118 60.042 1.076 RESID 129 (I): CB 38.250 38.250 39.401 -1.151 RESID 129 (I): H 8.082 8.082 7.957 0.125 RESID 130 (V): N 123.792 123.792 122.401 1.391 RESID 130 (V): HA 4.074 4.074 4.162 -0.088 RESID 130 (V): C 175.993 175.993 175.677 0.316 RESID 130 (V): CA 62.289 62.289 61.997 0.292 RESID 130 (V): CB 32.667 32.667 30.269 2.398 RESID 130 (V): H 8.131 8.131 8.263 -0.132 RESID 136 (A): HA 4.167 4.167 4.088 0.079 RESID 136 (A): CA 54.496 54.496 54.555 -0.059 RESID 136 (A): CB 18.948 18.948 18.230 0.718 RESID 137 (L): N 119.739 119.739 116.176 3.563 RESID 137 (L): CB 41.563 41.563 41.877 -0.314 RESID 137 (L): H 8.370 8.370 7.873 0.497 RESID 139 (S): HA 4.585 4.585 4.375 0.210 RESID 139 (S): C 172.668 172.668 175.348 -2.680 RESID 139 (S): CA 58.298 58.298 59.719 -1.421 RESID 139 (S): CB 64.540 64.540 63.431 1.109 RESID 140 (S): N 112.587 112.587 116.010 -3.423 RESID 140 (S): HA 5.345 5.345 4.387 0.958 RESID 140 (S): C 174.766 174.766 174.847 -0.081 RESID 140 (S): CA 55.766 55.766 58.499 -2.733 RESID 140 (S): CB 66.394 66.394 64.037 2.357 RESID 140 (S): H 7.456 7.456 7.472 -0.016 RESID 141 (H): N 121.856 121.856 118.764 3.092 RESID 141 (H): HA 4.506 4.506 4.780 -0.274 RESID 141 (H): C 175.640 175.640 175.324 0.316 RESID 141 (H): CA 60.274 60.274 58.532 1.742 RESID 141 (H): CB 32.429 32.429 31.797 0.632 RESID 141 (H): H 7.473 7.473 8.681 -1.208 RESID 142 (C): N 110.991 110.991 114.199 -3.208 RESID 142 (C): HA 5.275 5.275 4.891 0.384 RESID 142 (C): C 174.362 174.362 172.904 1.458 RESID 142 (C): CA 56.113 56.113 55.927 0.186 RESID 142 (C): CB 31.385 31.385 30.678 0.707 RESID 142 (C): H 7.804 7.804 7.469 0.335 RESID 143 (R): N 123.094 123.094 118.087 5.007 RESID 143 (R): HA 5.174 5.174 4.767 0.407 RESID 143 (R): C 174.735 174.735 175.081 -0.346 RESID 143 (R): CA 54.391 54.391 54.953 -0.562 RESID 143 (R): CB 33.087 33.087 34.813 -1.726 RESID 143 (R): H 8.869 8.869 8.735 0.134 RESID 144 (V): N 124.468 124.468 122.655 1.813 RESID 144 (V): HA 4.859 4.859 4.291 0.568 RESID 144 (V): C 175.013 175.013 173.749 1.264 RESID 144 (V): CA 59.762 59.762 61.649 -1.887 RESID 144 (V): CB 34.531 34.531 32.897 1.635 RESID 144 (V): H 8.834 8.834 8.131 0.703 RESID 145 (L): N 125.706 125.706 129.710 -4.004 RESID 145 (L): HA 4.679 4.679 4.949 -0.270 RESID 145 (L): C 173.219 173.219 175.391 -2.172 RESID 145 (L): CA 52.957 52.957 53.513 -0.556 RESID 145 (L): CB 42.374 42.374 44.251 -1.877 RESID 145 (L): H 7.606 7.606 7.889 -0.283 RESID 146 (L): N 128.106 128.106 123.815 4.291 RESID 146 (L): HA 4.516 4.516 4.854 -0.338 RESID 146 (L): C 172.850 172.850 175.167 -2.317 RESID 146 (L): CA 53.971 53.971 54.345 -0.374 RESID 146 (L): CB 40.883 40.883 41.900 -1.017 RESID 146 (L): H 8.387 8.387 8.007 0.380 RESID 147 (I): N 127.527 127.527 117.274 10.253 RESID 147 (I): HA 3.020 3.020 4.724 -1.704 RESID 147 (I): C 172.132 172.132 174.771 -2.639 RESID 147 (I): CA 63.327 63.327 60.248 3.079 RESID 147 (I): CB 35.498 35.498 41.194 -5.696 RESID 147 (I): H 8.814 8.814 7.724 1.089 RESID 148 (T): N 118.762 118.762 110.670 8.092 RESID 148 (T): C 174.584 174.584 174.707 -0.123 RESID 148 (T): CA 58.211 58.211 59.212 -1.002 RESID 148 (T): CB 69.535 69.535 69.308 0.228 RESID 148 (T): H 6.912 6.912 8.318 -1.406 RESID 149 (P): HA 4.208 4.208 4.485 -0.277 RESID 149 (P): C 179.695 179.695 178.083 1.612 RESID 149 (P): CA 66.025 66.025 65.122 0.903 RESID 149 (P): CB 31.559 31.559 32.064 -0.505 RESID 150 (G): N 105.134 105.134 105.792 -0.658 RESID 150 (G): C 176.935 176.935 175.588 1.347 RESID 150 (G): CA 46.918 46.918 45.597 1.321 RESID 150 (G): H 8.405 8.405 8.148 0.257 RESID 151 (F): N 124.888 124.888 122.387 2.501 RESID 151 (F): HA 4.240 4.240 4.433 -0.193 RESID 151 (F): C 176.815 176.815 177.150 -0.335 RESID 151 (F): CA 61.221 61.221 58.679 2.542 RESID 151 (F): CB 40.348 40.348 39.709 0.639 RESID 151 (F): H 8.308 8.308 7.900 0.408 RESID 152 (L): N 112.498 112.498 118.982 -6.484 RESID 152 (L): HA 4.011 4.011 4.020 -0.009 RESID 152 (L): C 177.698 177.698 177.551 0.147 RESID 152 (L): CA 56.477 56.477 57.717 -1.240 RESID 152 (L): CB 41.368 41.368 41.565 -0.197 RESID 152 (L): H 7.641 7.641 8.048 -0.407 RESID 153 (Q): N 114.736 114.736 116.697 -1.961 RESID 153 (Q): HA 4.322 4.322 4.210 0.112 RESID 153 (Q): C 174.854 174.854 176.081 -1.227 RESID 153 (Q): CA 55.196 55.196 57.046 -1.850 RESID 153 (Q): CB 29.661 29.661 28.668 0.993 RESID 153 (Q): H 7.250 7.250 7.766 -0.516 RESID 154 (D): N 123.331 123.331 122.872 0.459 RESID 154 (D): HA 5.113 5.113 4.678 0.435 RESID 154 (D): C 174.343 174.343 176.305 -1.962 RESID 154 (D): CA 50.752 50.752 53.585 -2.833 RESID 154 (D): CB 43.223 43.223 40.683 2.540 RESID 154 (D): H 7.402 7.402 7.755 -0.353 RESID 155 (P): HA 4.105 4.105 4.413 -0.308 RESID 155 (P): C 179.251 179.251 178.246 1.005 RESID 155 (P): CA 65.219 65.219 64.813 0.406 RESID 155 (P): CB 32.301 32.301 32.229 0.072 RESID 156 (W): N 120.289 120.289 121.027 -0.738 RESID 156 (W): HA 4.238 4.238 4.359 -0.121 RESID 156 (W): C 178.474 178.474 178.021 0.453 RESID 156 (W): CA 62.196 62.196 61.045 1.151 RESID 156 (W): CB 28.856 28.856 28.988 -0.131 RESID 156 (W): H 8.264 8.264 8.219 0.045 RESID 157 (C): N 120.377 120.377 116.846 3.531 RESID 157 (C): HA 5.470 5.470 3.887 1.583 RESID 157 (C): C 176.357 176.357 176.793 -0.436 RESID 157 (C): CA 63.840 63.840 64.133 -0.293 RESID 157 (C): CB 25.771 25.771 27.138 -1.367 RESID 157 (C): H 7.722 7.722 8.682 -0.960 RESID 158 (K): N 118.119 118.119 121.223 -3.104 RESID 158 (K): HA 3.566 3.566 3.995 -0.429 RESID 158 (K): C 178.199 178.199 177.950 0.249 RESID 158 (K): CA 60.366 60.366 58.512 1.854 RESID 158 (K): CB 31.575 31.575 31.561 0.014 RESID 158 (K): H 8.218 8.218 7.533 0.685 RESID 159 (Y): N 119.640 119.640 117.275 2.365 RESID 159 (Y): HA 4.029 4.029 4.194 -0.165 RESID 159 (Y): C 177.653 177.653 177.532 0.121 RESID 159 (Y): CA 61.453 61.453 61.232 0.221 RESID 159 (Y): CB 37.566 37.566 38.447 -0.880 RESID 159 (Y): H 7.653 7.653 8.228 -0.575 RESID 160 (Q): N 117.679 117.679 117.684 -0.005 RESID 160 (Q): HA 3.365 3.365 3.968 -0.603 RESID 160 (Q): C 179.001 179.001 177.714 1.287 RESID 160 (Q): CA 57.662 57.662 57.559 0.102 RESID 160 (Q): CB 27.700 27.700 29.614 -1.914 RESID 160 (Q): H 7.681 7.681 7.852 -0.171 RESID 161 (M): N 118.199 118.199 117.914 0.285 RESID 161 (M): HA 3.694 3.694 4.345 -0.651 RESID 161 (M): C 176.401 176.401 177.915 -1.514 RESID 161 (M): CA 59.216 59.216 57.711 1.505 RESID 161 (M): CB 33.409 33.409 32.000 1.409 RESID 161 (M): H 8.180 8.180 8.170 0.010 RESID 162 (L): N 118.957 118.957 119.472 -0.515 RESID 162 (L): HA 3.837 3.837 3.840 -0.003 RESID 162 (L): C 180.283 180.283 177.818 2.465 RESID 162 (L): CA 57.917 57.917 57.673 0.244 RESID 162 (L): CB 40.995 40.995 40.705 0.291 RESID 162 (L): H 8.075 8.075 7.440 0.635 RESID 163 (Q): N 118.336 118.336 117.700 0.636 RESID 163 (Q): HA 3.705 3.705 4.068 -0.363 RESID 163 (Q): C 177.777 177.777 177.536 0.241 RESID 163 (Q): CA 58.413 58.413 58.182 0.231 RESID 163 (Q): CB 28.600 28.600 28.188 0.412 RESID 163 (Q): H 7.942 7.942 7.752 0.190 RESID 164 (A): N 119.959 119.959 120.961 -1.002 RESID 164 (A): HA 4.042 4.042 4.208 -0.166 RESID 164 (A): C 179.262 179.262 178.650 0.612 RESID 164 (A): CA 53.989 53.989 53.506 0.483 RESID 164 (A): CB 18.630 18.630 18.773 -0.143 RESID 164 (A): H 7.799 7.799 7.806 -0.007 RESID 165 (L): N 114.998 114.998 117.427 -2.429 RESID 165 (L): HA 4.236 4.236 4.042 0.194 RESID 165 (L): C 177.607 177.607 178.265 -0.658 RESID 165 (L): CA 55.779 55.779 57.272 -1.493 RESID 165 (L): CB 41.445 41.445 42.298 -0.853 RESID 165 (L): H 7.845 7.845 7.478 0.367 RESID 166 (T): N 111.635 111.635 110.040 1.595 RESID 166 (T): HA 4.257 4.257 4.339 -0.082 RESID 166 (T): C 174.392 174.392 175.533 -1.141 RESID 166 (T): CA 62.567 62.567 63.656 -1.089 RESID 166 (T): CB 69.866 69.866 70.390 -0.524 RESID 166 (T): H 7.411 7.411 8.056 -0.645 RESID 167 (E): N 122.576 122.576 123.660 -1.084 RESID 167 (E): HA 4.154 4.154 4.279 -0.125 RESID 167 (E): C 175.948 175.948 175.065 0.883 RESID 167 (E): CA 56.784 56.784 55.942 0.842 RESID 167 (E): CB 30.233 30.233 28.571 1.662 RESID 167 (E): H 7.887 7.887 8.036 -0.149 RESID 168 (A): N 125.918 125.918 123.329 2.589 RESID 168 (A): HA 4.504 4.504 4.759 -0.255 RESID 168 (A): C 175.126 175.126 176.149 -1.023 RESID 168 (A): CA 51.062 51.062 49.307 1.755 RESID 168 (A): CB 18.100 18.100 19.258 -1.158 RESID 168 (A): H 8.298 8.298 7.969 0.329 RESID 170 (G): CA 45.244 45.244 45.816 -0.572 RESID 171 (A): N 123.789 123.789 122.832 0.957 RESID 171 (A): HA 4.321 4.321 4.653 -0.332 RESID 171 (A): C 177.454 177.454 176.177 1.277 RESID 171 (A): CA 52.252 52.252 51.908 0.344 RESID 171 (A): CB 19.509 19.509 19.891 -0.382 RESID 171 (A): H 7.976 7.976 8.321 -0.345 RESID 172 (E): N 120.476 120.476 118.028 2.448 RESID 172 (E): HA 4.295 4.295 4.604 -0.309 RESID 172 (E): C 176.722 176.722 176.848 -0.126 RESID 172 (E): CA 57.023 57.023 54.546 2.477 RESID 172 (E): CB 30.245 30.245 31.437 -1.192 RESID 172 (E): H 8.496 8.496 7.683 0.813 RESID 173 (G): N 110.561 110.561 108.463 2.098 RESID 173 (G): C 173.221 173.221 175.093 -1.872 RESID 173 (G): CA 45.197 45.197 45.944 -0.747 RESID 173 (G): H 8.224 8.224 8.231 -0.007 RESID 174 (C): N 116.706 116.706 117.444 -0.738 RESID 174 (C): HA 4.447 4.447 4.386 0.061 RESID 174 (C): C 173.522 173.522 174.562 -1.040 RESID 174 (C): CA 58.884 58.884 57.440 1.444 RESID 174 (C): CB 28.608 28.608 27.910 0.698 RESID 174 (C): H 7.611 7.611 7.450 0.161 RESID 175 (T): N 123.215 123.215 112.839 10.376 RESID 175 (T): HA 4.921 4.921 5.029 -0.108 RESID 175 (T): C 173.513 173.513 174.204 -0.691 RESID 175 (T): CA 62.024 62.024 59.419 2.605 RESID 175 (T): CB 69.021 69.021 70.868 -1.847 RESID 175 (T): H 8.584 8.584 8.060 0.524 RESID 176 (I): N 127.792 127.792 115.694 12.098 RESID 176 (I): HA 4.448 4.448 4.741 -0.293 RESID 176 (I): C 172.845 172.845 173.563 -0.718 RESID 176 (I): CA 58.292 58.292 57.618 0.674 RESID 176 (I): CB 41.048 41.048 38.940 2.108 RESID 176 (I): H 9.262 9.262 7.834 1.428 RESID 177 (P): HA 4.563 4.563 4.636 -0.073 RESID 177 (P): C 173.505 173.505 176.416 -2.911 RESID 177 (P): CA 61.567 61.567 62.144 -0.577 RESID 177 (P): CB 31.603 31.603 32.074 -0.471 RESID 178 (L): N 129.143 129.143 126.967 2.176 RESID 178 (L): HA 4.905 4.905 4.510 0.395 RESID 178 (L): C 173.590 173.590 175.761 -2.171 RESID 178 (L): CA 53.464 53.464 54.092 -0.627 RESID 178 (L): CB 43.936 43.936 42.883 1.052 RESID 178 (L): H 8.946 8.946 8.067 0.879 RESID 179 (L): N 127.853 127.853 124.064 3.789 RESID 179 (L): HA 4.721 4.721 4.760 -0.039 RESID 179 (L): C 176.082 176.082 176.519 -0.437 RESID 179 (L): CA 53.465 53.465 53.418 0.047 RESID 179 (L): CB 40.973 40.973 45.974 -5.001 RESID 179 (L): H 8.664 8.664 7.861 0.803 RESID 180 (S): N 118.766 118.766 118.688 0.078 RESID 180 (S): C 173.905 173.905 174.616 -0.711 RESID 180 (S): CA 56.727 56.727 57.561 -0.834 RESID 180 (S): CB 64.086 64.086 62.902 1.184 RESID 180 (S): H 8.430 8.430 8.637 -0.207 RESID 181 (G): C 173.975 173.975 173.590 0.385 RESID 181 (G): CA 46.084 46.084 45.794 0.290 RESID 182 (L): N 118.541 118.541 121.250 -2.709 RESID 182 (L): HA 4.531 4.531 4.560 -0.029 RESID 182 (L): C 176.673 176.673 175.993 0.680 RESID 182 (L): CA 53.432 53.432 54.045 -0.614 RESID 182 (L): CB 45.065 45.065 42.629 2.436 RESID 182 (L): H 7.555 7.555 8.124 -0.569 RESID 185 (A): HA 3.977 3.977 4.127 -0.150 RESID 185 (A): C 177.699 177.699 177.879 -0.180 RESID 185 (A): CA 53.599 53.599 53.471 0.128 RESID 185 (A): CB 18.299 18.299 18.863 -0.565 RESID 186 (A): N 119.520 119.520 119.319 0.201 RESID 186 (A): HA 4.305 4.305 4.327 -0.022 RESID 186 (A): C 176.907 176.907 176.292 0.615 RESID 186 (A): CA 51.046 51.046 53.099 -2.053 RESID 186 (A): CB 19.892 19.892 19.676 0.216 RESID 186 (A): H 7.671 7.671 7.794 -0.123 RESID 187 (Y): N 120.874 120.874 115.130 5.744 RESID 187 (Y): HA 4.247 4.247 4.881 -0.634 RESID 187 (Y): C 174.557 174.557 173.610 0.947 RESID 187 (Y): CA 54.891 54.891 53.407 1.484 RESID 187 (Y): CB 35.746 35.746 37.691 -1.945 RESID 187 (Y): H 7.379 7.379 7.186 0.193 RESID 189 (P): HA 4.131 4.131 4.371 -0.240 RESID 189 (P): C 178.528 178.528 178.695 -0.167 RESID 189 (P): CA 64.545 64.545 65.245 -0.700 RESID 189 (P): CB 31.717 31.717 31.674 0.043 RESID 190 (E): N 118.023 118.023 118.385 -0.362 RESID 190 (E): HA 3.882 3.882 4.135 -0.253 RESID 190 (E): C 177.232 177.232 177.892 -0.660 RESID 190 (E): CA 59.673 59.673 58.405 1.268 RESID 190 (E): CB 28.524 28.524 28.367 0.157 RESID 190 (E): H 9.758 9.758 8.753 1.005 RESID 191 (L): N 115.896 115.896 117.752 -1.856 RESID 191 (L): HA 4.100 4.100 4.158 -0.058 RESID 191 (L): CA 55.026 55.026 55.094 -0.068 RESID 191 (L): CB 41.311 41.311 42.158 -0.847 RESID 191 (L): H 7.354 7.354 7.422 -0.068 RESID 197 (V): CB 27.462 27.462 31.916 -4.454 RESID 198 (D): HA 4.646 4.646 4.781 -0.135 RESID 198 (D): C 176.459 176.459 176.511 -0.052 RESID 198 (D): CA 53.739 53.739 53.615 0.123 RESID 198 (D): CB 41.627 41.627 44.320 -2.693 RESID 199 (G): N 115.611 115.611 108.069 7.542 RESID 199 (G): C 174.025 174.025 173.434 0.591 RESID 199 (G): CA 46.239 46.239 44.946 1.293 RESID 199 (G): H 8.716 8.716 8.695 0.021 RESID 200 (R): N 118.896 118.896 119.669 -0.773 RESID 200 (R): C 176.960 176.960 176.406 0.554 RESID 200 (R): CA 56.513 56.513 55.956 0.557 RESID 200 (R): CB 30.551 30.551 30.701 -0.150 RESID 200 (R): H 7.932 7.932 8.164 -0.232 RESID 203 (D): HA 5.018 5.018 4.771 0.247 RESID 203 (D): C 178.018 178.018 176.470 1.548 RESID 203 (D): CA 52.661 52.661 53.677 -1.016 RESID 203 (D): CB 40.582 40.582 41.487 -0.905 RESID 204 (G): N 108.943 108.943 108.995 -0.052 RESID 204 (G): C 174.311 174.311 176.004 -1.693 RESID 204 (G): CA 46.221 46.221 45.091 1.130 RESID 204 (G): H 7.933 7.933 8.200 -0.267 RESID 205 (G): N 103.691 103.691 108.509 -4.818 RESID 205 (G): C 174.783 174.783 175.304 -0.521 RESID 205 (G): CA 44.981 44.981 46.259 -1.278 RESID 205 (G): H 7.590 7.590 8.987 -1.397 RESID 206 (F): N 120.850 120.850 120.287 0.563 RESID 206 (F): C 177.316 177.316 178.348 -1.032 RESID 206 (F): CA 59.111 59.111 61.675 -2.564 RESID 206 (F): CB 34.454 34.454 38.785 -4.331 RESID 206 (F): H 7.433 7.433 8.056 -0.623 RESID 207 (R): HA 4.271 4.271 4.075 0.196 RESID 207 (R): CA 60.279 60.279 57.968 2.311 RESID 207 (R): CB 29.384 29.384 29.480 -0.096 RESID 208 (Q): N 118.275 118.275 119.223 -0.948 RESID 208 (Q): HA 4.036 4.036 4.220 -0.184 RESID 208 (Q): C 180.004 180.004 177.879 2.125 RESID 208 (Q): CA 59.330 59.330 58.952 0.378 RESID 208 (Q): CB 29.516 29.516 28.195 1.321 RESID 208 (Q): H 8.320 8.320 7.790 0.530 RESID 209 (V): N 121.258 121.258 115.544 5.714 RESID 209 (V): HA 3.528 3.528 3.626 -0.098 RESID 209 (V): C 176.536 176.536 177.380 -0.844 RESID 209 (V): CA 67.469 67.469 65.644 1.825 RESID 209 (V): CB 31.019 31.019 31.317 -0.298 RESID 209 (V): H 8.269 8.269 7.402 0.867 RESID 210 (K): N 120.470 120.470 119.865 0.605 RESID 210 (K): HA 3.503 3.503 4.029 -0.526 RESID 210 (K): C 178.066 178.066 178.561 -0.495 RESID 210 (K): CA 61.018 61.018 59.481 1.537 RESID 210 (K): CB 32.018 32.018 32.276 -0.258 RESID 210 (K): H 8.227 8.227 8.206 0.021 RESID 211 (E): N 117.072 117.072 118.632 -1.560 RESID 211 (E): HA 3.892 3.892 4.107 -0.215 RESID 211 (E): C 178.952 178.952 178.499 0.453 RESID 211 (E): CA 59.375 59.375 58.676 0.699 RESID 211 (E): CB 29.266 29.266 29.350 -0.084 RESID 211 (E): H 8.661 8.661 7.493 1.168 RESID 212 (A): N 123.215 123.215 122.671 0.544 RESID 212 (A): HA 4.007 4.007 4.159 -0.152 RESID 212 (A): C 180.717 180.717 179.947 0.770 RESID 212 (A): CA 55.289 55.289 55.046 0.243 RESID 212 (A): CB 18.026 18.026 18.415 -0.389 RESID 212 (A): H 8.037 8.037 7.829 0.208 RESID 213 (V): N 121.109 121.109 118.509 2.600 RESID 213 (V): HA 3.755 3.755 3.863 -0.108 RESID 213 (V): C 178.113 178.113 176.824 1.289 RESID 213 (V): CA 65.937 65.937 64.817 1.119 RESID 213 (V): CB 31.543 31.543 31.484 0.059 RESID 213 (V): H 8.302 8.302 7.482 0.820 RESID 214 (M): N 117.106 117.106 117.066 0.040 RESID 214 (M): HA 4.050 4.050 4.320 -0.270 RESID 214 (M): C 179.115 179.115 177.497 1.618 RESID 214 (M): CA 58.016 58.016 57.882 0.134 RESID 214 (M): CB 30.286 30.286 31.788 -1.502 RESID 214 (M): H 8.374 8.374 7.412 0.962 RESID 215 (R): N 119.366 119.366 116.437 2.929 RESID 215 (R): HA 3.925 3.925 4.242 -0.317 RESID 215 (R): C 178.995 178.995 178.573 0.422 RESID 215 (R): CA 59.685 59.685 56.936 2.749 RESID 215 (R): CB 29.673 29.673 29.672 0.000 RESID 215 (R): H 8.214 8.214 7.736 0.478 RESID 216 (Y): N 119.622 119.622 122.210 -2.588 RESID 216 (Y): HA 4.113 4.113 4.403 -0.290 RESID 216 (Y): C 179.316 179.316 176.611 2.705 RESID 216 (Y): CA 62.067 62.067 60.739 1.328 RESID 216 (Y): CB 38.004 38.004 38.360 -0.356 RESID 216 (Y): H 7.561 7.561 7.395 0.166 RESID 217 (L): N 119.966 119.966 118.866 1.100 RESID 217 (L): HA 3.486 3.486 3.656 -0.170 RESID 217 (L): C 179.705 179.705 179.065 0.640 RESID 217 (L): CA 57.590 57.590 56.795 0.795 RESID 217 (L): CB 40.983 40.983 40.196 0.787 RESID 217 (L): H 8.656 8.656 8.032 0.624 RESID 218 (Q): N 117.026 117.026 117.860 -0.834 RESID 218 (Q): HA 3.985 3.985 4.001 -0.016 RESID 218 (Q): C 177.092 177.092 178.551 -1.459 RESID 218 (Q): CA 57.702 57.702 57.792 -0.090 RESID 218 (Q): CB 28.273 28.273 27.573 0.700 RESID 218 (Q): H 7.808 7.808 7.468 0.340 RESID 219 (T): N 109.130 109.130 114.514 -5.384 RESID 219 (T): HA 4.180 4.180 4.104 0.076 RESID 219 (T): C 174.675 174.675 174.919 -0.244 RESID 219 (T): CA 62.634 62.634 64.329 -1.694 RESID 219 (T): CB 69.779 69.779 68.659 1.119 RESID 219 (T): H 7.553 7.553 7.462 0.091 RESID 220 (L): N 121.510 121.510 122.424 -0.914 RESID 220 (L): HA 4.133 4.133 4.514 -0.381 RESID 220 (L): C 176.562 176.562 176.321 0.241 RESID 220 (L): CA 54.529 54.529 54.243 0.286 RESID 220 (L): CB 41.418 41.418 40.596 0.822 RESID 220 (L): H 6.886 6.886 7.856 -0.970 N HA C CA CB H RESID 83 (S): -1.675 -0.206 -0.760 0.715 -0.355 -1.093 RESID 84 (K): -1.186 ----- 0.594 -0.763 1.588 -0.528 RESID 85 (D): 1.381 ----- ----- ----- ----- -0.371 RESID 86 (Y): -6.420 -0.140 ----- -0.283 0.199 0.193 RESID 87 (D): -3.410 0.223 0.424 2.165 0.662 0.084 RESID 88 (V): -1.432 -0.183 -1.270 -0.265 0.049 0.728 RESID 89 (C): 0.445 -0.095 1.721 -0.047 -1.127 0.083 RESID 90 (V): 0.700 0.109 -0.840 0.740 0.258 0.603 RESID 91 (C): -0.156 0.282 -0.555 -0.054 0.718 0.619 RESID 92 (H): -0.111 0.594 -0.222 -0.484 3.423 0.718 RESID 93 (S): 3.456 ----- ----- 2.167 0.892 1.991 RESID 94 (E): ----- 0.079 1.210 1.695 0.933 ----- RESID 95 (E): -3.156 0.138 -0.254 -0.236 1.566 0.927 RESID 96 (D): -0.425 0.172 -2.533 -0.010 1.979 -0.154 RESID 97 (L): 0.427 -0.896 -0.798 0.462 0.614 -0.516 RESID 98 (V): -1.502 -0.233 -0.184 1.240 0.039 0.283 RESID 99 (A): -1.556 0.200 0.549 -0.213 0.434 0.168 RESID 100 (A): -1.078 0.484 -0.082 -0.045 0.788 -0.209 RESID 101 (Q): 1.152 -0.279 1.688 0.353 -0.539 0.820 RESID 102 (D): 0.684 -0.021 0.694 0.413 -1.571 0.807 RESID 103 (L): 5.616 -1.203 -0.590 -0.523 -1.857 -0.272 RESID 104 (V): 1.454 -0.495 -0.007 2.368 -0.128 0.066 RESID 105 (S): -0.786 0.052 1.100 0.766 -0.088 0.708 RESID 106 (Y): 2.791 -0.102 0.795 -0.678 0.459 0.817 RESID 107 (L): 2.614 -0.319 0.182 1.613 0.299 0.798 RESID 108 (E): 0.627 0.342 -0.231 -0.146 0.619 0.277 RESID 109 (G): -2.418 ----- 0.517 -0.109 ----- 0.182 RESID 111 (T): ----- -0.376 ----- 0.605 -0.445 ----- RESID 112 (A): ----- -0.190 -1.116 0.830 -1.275 ----- RESID 113 (S): 1.397 -0.007 0.753 -0.336 0.400 -0.035 RESID 114 (L): -0.330 -0.601 0.613 0.698 -2.271 -0.202 RESID 115 (R): 0.724 0.301 1.903 -0.725 -1.038 1.002 RESID 116 (A): 3.376 1.210 -2.057 -0.740 3.858 1.518 RESID 117 (F): -0.780 -0.207 -1.182 -0.639 -0.697 -0.187 RESID 118 (L): 1.635 ----- -1.120 -0.679 -2.240 -0.230 RESID 119 (Q): ----- ----- ----- 2.210 ----- ----- RESID 120 (L): 6.453 -0.171 -0.779 -0.507 -0.199 0.917 RESID 121 (R): -0.567 -0.742 0.536 -0.675 -0.803 -0.383 RESID 122 (D): -1.411 -0.384 ----- 0.147 -1.226 -1.067 RESID 123 (A): -0.906 -0.047 -0.426 0.082 0.520 -0.137 RESID 124 (T): -1.627 0.032 -1.334 -0.100 0.669 0.018 RESID 128 (A): ----- -0.703 0.323 0.544 -0.831 ----- RESID 129 (I): -1.355 -0.599 1.027 1.076 -1.151 0.125 RESID 130 (V): 1.391 -0.088 0.316 0.292 2.398 -0.132 RESID 136 (A): ----- 0.079 ----- -0.059 0.718 ----- RESID 137 (L): 3.563 ----- ----- ----- -0.314 0.497 RESID 139 (S): ----- 0.210 -2.680 -1.421 1.109 ----- RESID 140 (S): -3.423 0.958 -0.081 -2.733 2.357 -0.016 RESID 141 (H): 3.092 -0.274 0.316 1.742 0.632 -1.208 RESID 142 (C): -3.208 0.384 1.458 0.186 0.707 0.335 RESID 143 (R): 5.007 0.407 -0.346 -0.562 -1.726 0.134 RESID 144 (V): 1.813 0.568 1.264 -1.887 1.635 0.703 RESID 145 (L): -4.004 -0.270 -2.172 -0.556 -1.877 -0.283 RESID 146 (L): 4.291 -0.338 -2.317 -0.374 -1.017 0.380 RESID 147 (I): 10.253 -1.704 -2.639 3.079 -5.696 1.089 RESID 148 (T): 8.092 ----- -0.123 -1.002 0.228 -1.406 RESID 149 (P): ----- -0.277 1.612 0.903 -0.505 ----- RESID 150 (G): -0.658 ----- 1.347 1.321 ----- 0.257 RESID 151 (F): 2.501 -0.193 -0.335 2.542 0.639 0.408 RESID 152 (L): -6.484 -0.009 0.147 -1.240 -0.197 -0.407 RESID 153 (Q): -1.961 0.112 -1.227 -1.850 0.993 -0.516 RESID 154 (D): 0.459 0.435 -1.962 -2.833 2.540 -0.353 RESID 155 (P): ----- -0.308 1.005 0.406 0.072 ----- RESID 156 (W): -0.738 -0.121 0.453 1.151 -0.131 0.045 RESID 157 (C): 3.531 1.583 -0.436 -0.293 -1.367 -0.960 RESID 158 (K): -3.104 -0.429 0.249 1.854 0.014 0.685 RESID 159 (Y): 2.365 -0.165 0.121 0.221 -0.880 -0.575 RESID 160 (Q): -0.005 -0.603 1.287 0.102 -1.914 -0.171 RESID 161 (M): 0.285 -0.651 -1.514 1.505 1.409 0.010 RESID 162 (L): -0.515 -0.003 2.465 0.244 0.291 0.635 RESID 163 (Q): 0.636 -0.363 0.241 0.231 0.412 0.190 RESID 164 (A): -1.002 -0.166 0.612 0.483 -0.143 -0.007 RESID 165 (L): -2.429 0.194 -0.658 -1.493 -0.853 0.367 RESID 166 (T): 1.595 -0.082 -1.141 -1.089 -0.524 -0.645 RESID 167 (E): -1.084 -0.125 0.883 0.842 1.662 -0.149 RESID 168 (A): 2.589 -0.255 -1.023 1.755 -1.158 0.329 RESID 170 (G): ----- ----- ----- -0.572 ----- ----- RESID 171 (A): 0.957 -0.332 1.277 0.344 -0.382 -0.345 RESID 172 (E): 2.448 -0.309 -0.126 2.477 -1.192 0.813 RESID 173 (G): 2.098 ----- -1.872 -0.747 ----- -0.007 RESID 174 (C): -0.738 0.061 -1.040 1.444 0.698 0.161 RESID 175 (T): 10.376 -0.108 -0.691 2.605 -1.847 0.524 RESID 176 (I): 12.098 -0.293 -0.718 0.674 2.108 1.428 RESID 177 (P): ----- -0.073 -2.911 -0.577 -0.471 ----- RESID 178 (L): 2.176 0.395 -2.171 -0.627 1.052 0.879 RESID 179 (L): 3.789 -0.039 -0.437 0.047 -5.001 0.803 RESID 180 (S): 0.078 ----- -0.711 -0.834 1.184 -0.207 RESID 181 (G): ----- ----- 0.385 0.290 ----- ----- RESID 182 (L): -2.709 -0.029 0.680 -0.614 2.436 -0.569 RESID 185 (A): ----- -0.150 -0.180 0.128 -0.565 ----- RESID 186 (A): 0.201 -0.022 0.615 -2.053 0.216 -0.123 RESID 187 (Y): 5.744 -0.634 0.947 1.484 -1.945 0.193 RESID 189 (P): ----- -0.240 -0.167 -0.700 0.043 ----- RESID 190 (E): -0.362 -0.253 -0.660 1.268 0.157 1.005 RESID 191 (L): -1.856 -0.058 ----- -0.068 -0.847 -0.068 RESID 197 (V): ----- ----- ----- ----- -4.454 ----- RESID 198 (D): ----- -0.135 -0.052 0.123 -2.693 ----- RESID 199 (G): 7.542 ----- 0.591 1.293 ----- 0.021 RESID 200 (R): -0.773 ----- 0.554 0.557 -0.150 -0.232 RESID 203 (D): ----- 0.247 1.548 -1.016 -0.905 ----- RESID 204 (G): -0.052 ----- -1.693 1.130 ----- -0.267 RESID 205 (G): -4.818 ----- -0.521 -1.278 ----- -1.397 RESID 206 (F): 0.563 ----- -1.032 -2.564 -4.331 -0.623 RESID 207 (R): ----- 0.196 ----- 2.311 -0.096 ----- RESID 208 (Q): -0.948 -0.184 2.125 0.378 1.321 0.530 RESID 209 (V): 5.714 -0.098 -0.844 1.825 -0.298 0.867 RESID 210 (K): 0.605 -0.526 -0.495 1.537 -0.258 0.021 RESID 211 (E): -1.560 -0.215 0.453 0.699 -0.084 1.168 RESID 212 (A): 0.544 -0.152 0.770 0.243 -0.389 0.208 RESID 213 (V): 2.600 -0.108 1.289 1.119 0.059 0.820 RESID 214 (M): 0.040 -0.270 1.618 0.134 -1.502 0.962 RESID 215 (R): 2.929 -0.317 0.422 2.749 0.000 0.478 RESID 216 (Y): -2.588 -0.290 2.705 1.328 -0.356 0.166 RESID 217 (L): 1.100 -0.170 0.640 0.795 0.787 0.624 RESID 218 (Q): -0.834 -0.016 -1.459 -0.090 0.700 0.340 RESID 219 (T): -5.384 0.076 -0.244 -1.694 1.119 0.091 RESID 220 (L): -0.914 -0.381 0.241 0.286 0.822 -0.970 DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 99 Average Difference: -0.642 +/- 3.276 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 115 Average Difference: 0.075 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 106 Average Difference: 0.086 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 115 Average Difference: -0.234 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 108 Average Difference: 0.133 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 99 Average Difference: -0.158 +/- 0.629 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.219 -0.416 RESID 82 (W): C 175.458 175.458 175.446 0.012 RESID 82 (W): CA 55.726 55.726 53.704 2.022 RESID 82 (W): CB 28.292 28.292 28.408 -0.116 RESID 83 (S): N 115.142 115.142 116.213 -1.071 RESID 83 (S): HA 4.341 4.341 4.395 -0.054 RESID 83 (S): C 173.515 173.515 175.097 -1.582 RESID 83 (S): CA 60.090 60.090 60.067 0.023 RESID 83 (S): CB 63.720 63.720 63.254 0.466 RESID 83 (S): H 7.703 7.703 8.054 -0.351 RESID 84 (K): N 117.459 117.459 119.842 -2.383 RESID 84 (K): C 175.682 175.682 176.916 -1.234 RESID 84 (K): CA 54.556 54.556 55.999 -1.443 RESID 84 (K): CB 35.909 35.909 33.354 2.555 RESID 84 (K): H 7.051 7.051 7.739 -0.688 RESID 85 (D): N 120.354 120.354 123.397 -3.043 RESID 85 (D): H 8.430 8.430 8.772 -0.342 RESID 86 (Y): N 111.899 111.899 116.594 -4.695 RESID 86 (Y): HA 4.625 4.625 4.653 -0.028 RESID 86 (Y): CA 56.601 56.601 57.103 -0.502 RESID 86 (Y): CB 41.643 41.643 41.298 0.345 RESID 86 (Y): H 7.789 7.789 7.602 0.187 RESID 87 (D): N 118.283 118.283 121.726 -3.443 RESID 87 (D): HA 5.108 5.108 4.822 0.286 RESID 87 (D): C 176.004 176.004 175.496 0.508 RESID 87 (D): CA 57.287 57.287 54.822 2.465 RESID 87 (D): CB 44.463 44.463 43.904 0.559 RESID 87 (D): H 9.478 9.478 9.315 0.163 RESID 88 (V): N 116.247 116.247 116.866 -0.619 RESID 88 (V): HA 4.794 4.794 4.758 0.036 RESID 88 (V): C 172.171 172.171 173.407 -1.236 RESID 88 (V): CA 60.265 60.265 60.996 -0.731 RESID 88 (V): CB 36.044 36.044 35.785 0.259 RESID 88 (V): H 8.396 8.396 7.771 0.625 RESID 89 (C): N 125.782 125.782 124.732 1.050 RESID 89 (C): HA 4.498 4.498 4.733 -0.235 RESID 89 (C): C 174.512 174.512 172.582 1.930 RESID 89 (C): CA 55.754 55.754 55.903 -0.149 RESID 89 (C): CB 28.721 28.721 29.900 -1.179 RESID 89 (C): H 8.214 8.214 8.141 0.073 RESID 90 (V): N 129.031 129.031 126.466 2.565 RESID 90 (V): HA 4.535 4.535 4.429 0.106 RESID 90 (V): C 173.477 173.477 173.844 -0.367 RESID 90 (V): CA 61.937 61.937 60.154 1.783 RESID 90 (V): CB 32.952 32.952 33.558 -0.606 RESID 90 (V): H 8.779 8.779 7.776 1.003 RESID 91 (C): N 130.380 130.380 127.038 3.342 RESID 91 (C): HA 4.950 4.950 5.019 -0.069 RESID 91 (C): C 172.763 172.763 173.482 -0.719 RESID 91 (C): CA 58.151 58.151 56.699 1.452 RESID 91 (C): CB 28.404 28.404 28.474 -0.070 RESID 91 (C): H 9.138 9.138 8.332 0.806 RESID 92 (H): N 125.262 125.262 122.145 3.117 RESID 92 (H): HA 5.514 5.514 4.969 0.545 RESID 92 (H): C 173.125 173.125 173.610 -0.485 RESID 92 (H): CA 53.678 53.678 54.395 -0.716 RESID 92 (H): CB 34.880 34.880 30.916 3.965 RESID 92 (H): H 8.985 8.985 8.621 0.364 RESID 93 (S): N 118.636 118.636 114.870 3.766 RESID 93 (S): CA 58.312 58.312 57.978 0.334 RESID 93 (S): CB 64.958 64.958 64.374 0.584 RESID 93 (S): H 10.453 10.453 8.653 1.800 RESID 94 (E): HA 4.025 4.025 3.933 0.092 RESID 94 (E): C 178.683 178.683 178.475 0.208 RESID 94 (E): CA 60.451 60.451 58.613 1.838 RESID 94 (E): CB 29.496 29.496 29.405 0.091 RESID 95 (E): N 117.324 117.324 120.261 -2.937 RESID 95 (E): HA 4.230 4.230 4.123 0.107 RESID 95 (E): C 176.950 176.950 176.629 0.321 RESID 95 (E): CA 57.986 57.986 58.107 -0.121 RESID 95 (E): CB 30.724 30.724 29.270 1.454 RESID 95 (E): H 8.485 8.485 8.316 0.169 RESID 96 (D): N 118.103 118.103 118.654 -0.551 RESID 96 (D): HA 5.171 5.171 4.931 0.240 RESID 96 (D): C 174.269 174.269 176.587 -2.318 RESID 96 (D): CA 53.375 53.375 53.210 0.165 RESID 96 (D): CB 43.093 43.093 41.134 1.959 RESID 96 (D): H 7.511 7.511 7.603 -0.092 RESID 97 (L): N 120.251 120.251 120.159 0.092 RESID 97 (L): HA 3.484 3.484 4.403 -0.919 RESID 97 (L): C 176.892 176.892 177.736 -0.844 RESID 97 (L): CA 59.118 59.118 58.728 0.390 RESID 97 (L): CB 42.247 42.247 41.658 0.589 RESID 97 (L): H 7.115 7.115 7.405 -0.290 RESID 98 (V): N 117.053 117.053 118.696 -1.643 RESID 98 (V): HA 3.561 3.561 4.010 -0.449 RESID 98 (V): C 177.735 177.735 177.721 0.014 RESID 98 (V): CA 67.042 67.042 65.668 1.374 RESID 98 (V): CB 30.891 30.891 30.919 -0.028 RESID 98 (V): H 8.289 8.289 7.923 0.366 RESID 99 (A): N 122.277 122.277 122.525 -0.248 RESID 99 (A): HA 4.212 4.212 4.165 0.047 RESID 99 (A): C 179.621 179.621 179.364 0.257 RESID 99 (A): CA 55.002 55.002 55.076 -0.074 RESID 99 (A): CB 18.320 18.320 18.143 0.177 RESID 99 (A): H 7.724 7.724 7.726 -0.002 RESID 100 (A): N 119.565 119.565 121.242 -1.677 RESID 100 (A): HA 4.237 4.237 3.739 0.498 RESID 100 (A): C 179.256 179.256 179.134 0.122 RESID 100 (A): CA 55.235 55.235 55.213 0.022 RESID 100 (A): CB 18.565 18.565 17.864 0.701 RESID 100 (A): H 8.033 8.033 8.155 -0.122 RESID 101 (Q): N 118.001 118.001 116.582 1.419 RESID 101 (Q): HA 3.770 3.770 3.913 -0.143 RESID 101 (Q): C 179.423 179.423 177.500 1.923 RESID 101 (Q): CA 58.715 58.715 58.919 -0.204 RESID 101 (Q): CB 28.058 28.058 28.169 -0.111 RESID 101 (Q): H 8.662 8.662 7.964 0.698 RESID 102 (D): N 122.430 122.430 119.687 2.743 RESID 102 (D): HA 4.425 4.425 4.441 -0.016 RESID 102 (D): C 179.197 179.197 178.147 1.050 RESID 102 (D): CA 57.397 57.397 56.519 0.878 RESID 102 (D): CB 39.585 39.585 40.587 -1.002 RESID 102 (D): H 8.732 8.732 7.618 1.114 RESID 103 (L): N 124.170 124.170 119.711 4.459 RESID 103 (L): HA 3.303 3.303 4.305 -1.002 RESID 103 (L): C 178.120 178.120 179.050 -0.930 RESID 103 (L): CA 57.766 57.766 57.449 0.317 RESID 103 (L): CB 39.593 39.593 41.935 -2.342 RESID 103 (L): H 8.131 8.131 7.606 0.525 RESID 104 (V): N 120.291 120.291 118.918 1.373 RESID 104 (V): HA 3.141 3.141 3.718 -0.577 RESID 104 (V): C 177.461 177.461 177.599 -0.138 RESID 104 (V): CA 68.307 68.307 65.526 2.781 RESID 104 (V): CB 31.147 31.147 31.822 -0.675 RESID 104 (V): H 8.093 8.093 7.759 0.334 RESID 105 (S): N 114.019 114.019 116.042 -2.023 RESID 105 (S): HA 4.247 4.247 4.104 0.143 RESID 105 (S): C 177.401 177.401 176.679 0.722 RESID 105 (S): CA 61.824 61.824 62.155 -0.331 RESID 105 (S): CB 62.704 62.704 62.743 -0.039 RESID 105 (S): H 8.473 8.473 8.021 0.452 RESID 106 (Y): N 123.457 123.457 119.823 3.634 RESID 106 (Y): HA 4.110 4.110 4.262 -0.152 RESID 106 (Y): C 178.447 178.447 177.632 0.815 RESID 106 (Y): CA 60.894 60.894 61.702 -0.808 RESID 106 (Y): CB 38.912 38.912 38.166 0.746 RESID 106 (Y): H 8.301 8.301 7.491 0.810 RESID 107 (L): N 119.240 119.240 116.237 3.003 RESID 107 (L): HA 3.705 3.705 4.269 -0.564 RESID 107 (L): C 179.123 179.123 179.427 -0.304 RESID 107 (L): CA 57.949 57.949 56.144 1.805 RESID 107 (L): CB 40.696 40.696 40.970 -0.274 RESID 107 (L): H 8.547 8.547 7.700 0.847 RESID 108 (E): N 119.005 119.005 119.936 -0.931 RESID 108 (E): HA 4.585 4.585 4.200 0.385 RESID 108 (E): C 178.348 178.348 178.172 0.176 RESID 108 (E): CA 58.654 58.654 59.013 -0.359 RESID 108 (E): CB 30.190 30.190 30.035 0.155 RESID 108 (E): H 8.576 8.576 8.275 0.301 RESID 109 (G): N 105.353 105.353 105.957 -0.604 RESID 109 (G): C 174.390 174.390 173.569 0.821 RESID 109 (G): CA 45.229 45.229 44.793 0.436 RESID 109 (G): H 7.726 7.726 7.856 -0.130 RESID 111 (T): HA 4.114 4.114 4.460 -0.346 RESID 111 (T): CA 64.024 64.024 61.426 2.598 RESID 111 (T): CB 68.900 68.900 68.796 0.103 RESID 112 (A): HA 4.294 4.294 4.178 0.116 RESID 112 (A): C 176.614 176.614 177.283 -0.669 RESID 112 (A): CA 52.678 52.678 52.910 -0.232 RESID 112 (A): CB 18.862 18.862 18.890 -0.028 RESID 113 (S): N 113.402 113.402 112.547 0.855 RESID 113 (S): HA 4.073 4.073 4.210 -0.137 RESID 113 (S): C 174.486 174.486 173.700 0.786 RESID 113 (S): CA 58.596 58.596 59.050 -0.454 RESID 113 (S): CB 62.203 62.203 60.971 1.232 RESID 113 (S): H 8.107 8.107 8.318 -0.211 RESID 114 (L): N 119.004 119.004 118.922 0.082 RESID 114 (L): HA 4.115 4.115 4.726 -0.611 RESID 114 (L): C 175.657 175.657 175.875 -0.218 RESID 114 (L): CA 54.419 54.419 54.158 0.261 RESID 114 (L): CB 43.183 43.183 46.168 -2.985 RESID 114 (L): H 7.184 7.184 8.024 -0.840 RESID 115 (R): N 122.105 122.105 121.330 0.775 RESID 115 (R): HA 4.898 4.898 4.677 0.221 RESID 115 (R): C 176.534 176.534 174.432 2.102 RESID 115 (R): CA 54.453 54.453 55.652 -1.199 RESID 115 (R): CB 29.988 29.988 33.295 -3.307 RESID 115 (R): H 9.724 9.724 8.743 0.981 RESID 116 (A): N 131.894 131.894 127.757 4.137 RESID 116 (A): HA 6.227 6.227 5.036 1.191 RESID 116 (A): C 174.376 174.376 176.426 -2.050 RESID 116 (A): CA 50.044 50.044 50.641 -0.597 RESID 116 (A): CB 24.421 24.421 20.928 3.493 RESID 116 (A): H 9.955 9.955 8.445 1.510 RESID 117 (F): N 116.116 116.116 118.328 -2.212 RESID 117 (F): HA 4.766 4.766 5.011 -0.245 RESID 117 (F): C 172.358 172.358 173.633 -1.275 RESID 117 (F): CA 55.508 55.508 55.909 -0.401 RESID 117 (F): CB 41.139 41.139 40.882 0.258 RESID 117 (F): H 8.078 8.078 8.620 -0.542 RESID 118 (L): N 120.827 120.827 123.371 -2.544 RESID 118 (L): C 175.450 175.450 177.254 -1.804 RESID 118 (L): CA 53.237 53.237 54.565 -1.328 RESID 118 (L): CB 40.511 40.511 42.168 -1.657 RESID 118 (L): H 8.249 8.249 8.709 -0.460 RESID 119 (Q): CA 57.033 57.033 54.794 2.239 RESID 120 (L): N 129.555 129.555 125.213 4.342 RESID 120 (L): HA 4.252 4.252 4.490 -0.238 RESID 120 (L): C 176.783 176.783 177.362 -0.579 RESID 120 (L): CA 54.391 54.391 55.352 -0.961 RESID 120 (L): CB 42.611 42.611 42.998 -0.387 RESID 120 (L): H 8.887 8.887 8.287 0.600 RESID 121 (R): N 122.844 122.844 125.312 -2.468 RESID 121 (R): HA 3.447 3.447 4.758 -1.311 RESID 121 (R): C 175.707 175.707 174.626 1.081 RESID 121 (R): CA 55.792 55.792 54.815 0.977 RESID 121 (R): CB 29.488 29.488 32.054 -2.566 RESID 121 (R): H 8.189 8.189 8.514 -0.325 RESID 122 (D): N 121.253 121.253 118.376 2.877 RESID 122 (D): HA 4.420 4.420 4.750 -0.330 RESID 122 (D): CA 53.749 53.749 53.289 0.460 RESID 122 (D): CB 41.493 41.493 42.110 -0.617 RESID 122 (D): H 7.347 7.347 8.219 -0.872 RESID 123 (A): N 124.178 124.178 127.117 -2.939 RESID 123 (A): HA 4.295 4.295 4.187 0.108 RESID 123 (A): C 177.581 177.581 177.226 0.355 RESID 123 (A): CA 52.257 52.257 52.859 -0.603 RESID 123 (A): CB 19.436 19.436 19.373 0.063 RESID 123 (A): H 8.132 8.132 8.435 -0.303 RESID 124 (T): N 115.749 115.749 118.261 -2.512 RESID 124 (T): HA 4.458 4.458 4.430 0.028 RESID 124 (T): C 173.228 173.228 174.366 -1.138 RESID 124 (T): CA 60.060 60.060 58.884 1.176 RESID 124 (T): CB 69.431 69.431 69.843 -0.412 RESID 124 (T): H 8.215 8.215 7.917 0.298 RESID 128 (A): HA 4.232 4.232 4.414 -0.182 RESID 128 (A): C 177.493 177.493 176.312 1.181 RESID 128 (A): CA 52.299 52.299 51.889 0.410 RESID 128 (A): CB 19.270 19.270 19.675 -0.406 RESID 129 (I): N 119.862 119.862 115.490 4.372 RESID 129 (I): HA 4.064 4.064 4.660 -0.596 RESID 129 (I): C 176.394 176.394 174.372 2.022 RESID 129 (I): CA 61.118 61.118 60.560 0.558 RESID 129 (I): CB 38.250 38.250 40.195 -1.945 RESID 129 (I): H 8.082 8.082 7.895 0.187 RESID 130 (V): N 123.792 123.792 120.751 3.041 RESID 130 (V): HA 4.074 4.074 4.281 -0.207 RESID 130 (V): C 175.993 175.993 174.126 1.867 RESID 130 (V): CA 62.289 62.289 62.261 0.028 RESID 130 (V): CB 32.667 32.667 33.816 -1.149 RESID 130 (V): H 8.131 8.131 8.340 -0.209 RESID 136 (A): HA 4.167 4.167 4.160 0.007 RESID 136 (A): CA 54.496 54.496 54.663 -0.167 RESID 136 (A): CB 18.948 18.948 18.117 0.831 RESID 137 (L): N 119.739 119.739 119.624 0.115 RESID 137 (L): CB 41.563 41.563 41.623 -0.060 RESID 137 (L): H 8.370 8.370 7.942 0.428 RESID 139 (S): HA 4.585 4.585 4.414 0.171 RESID 139 (S): C 172.668 172.668 174.430 -1.762 RESID 139 (S): CA 58.298 58.298 59.822 -1.524 RESID 139 (S): CB 64.540 64.540 63.637 0.903 RESID 140 (S): N 112.587 112.587 114.731 -2.144 RESID 140 (S): HA 5.345 5.345 4.286 1.059 RESID 140 (S): C 174.766 174.766 175.048 -0.282 RESID 140 (S): CA 55.766 55.766 58.499 -2.733 RESID 140 (S): CB 66.394 66.394 64.355 2.039 RESID 140 (S): H 7.456 7.456 7.630 -0.174 RESID 141 (H): N 121.856 121.856 118.552 3.304 RESID 141 (H): HA 4.506 4.506 4.823 -0.317 RESID 141 (H): C 175.640 175.640 175.297 0.343 RESID 141 (H): CA 60.274 60.274 57.794 2.479 RESID 141 (H): CB 32.429 32.429 31.816 0.613 RESID 141 (H): H 7.473 7.473 8.566 -1.093 RESID 142 (C): N 110.991 110.991 115.914 -4.923 RESID 142 (C): HA 5.275 5.275 5.002 0.273 RESID 142 (C): C 174.362 174.362 172.587 1.775 RESID 142 (C): CA 56.113 56.113 57.767 -1.654 RESID 142 (C): CB 31.385 31.385 29.865 1.520 RESID 142 (C): H 7.804 7.804 7.341 0.463 RESID 143 (R): N 123.094 123.094 120.413 2.681 RESID 143 (R): HA 5.174 5.174 4.894 0.280 RESID 143 (R): C 174.735 174.735 174.890 -0.155 RESID 143 (R): CA 54.391 54.391 54.504 -0.113 RESID 143 (R): CB 33.087 33.087 34.963 -1.876 RESID 143 (R): H 8.869 8.869 8.635 0.234 RESID 144 (V): N 124.468 124.468 122.382 2.086 RESID 144 (V): HA 4.859 4.859 4.184 0.675 RESID 144 (V): C 175.013 175.013 173.573 1.440 RESID 144 (V): CA 59.762 59.762 61.962 -2.200 RESID 144 (V): CB 34.531 34.531 32.498 2.034 RESID 144 (V): H 8.834 8.834 8.137 0.697 RESID 145 (L): N 125.706 125.706 130.493 -4.787 RESID 145 (L): HA 4.679 4.679 5.040 -0.361 RESID 145 (L): C 173.219 173.219 174.896 -1.677 RESID 145 (L): CA 52.957 52.957 53.296 -0.339 RESID 145 (L): CB 42.374 42.374 43.714 -1.340 RESID 145 (L): H 7.606 7.606 8.016 -0.410 RESID 146 (L): N 128.106 128.106 125.310 2.796 RESID 146 (L): HA 4.516 4.516 4.872 -0.356 RESID 146 (L): C 172.850 172.850 175.329 -2.479 RESID 146 (L): CA 53.971 53.971 54.202 -0.231 RESID 146 (L): CB 40.883 40.883 41.468 -0.585 RESID 146 (L): H 8.387 8.387 7.741 0.646 RESID 147 (I): N 127.527 127.527 117.626 9.901 RESID 147 (I): HA 3.020 3.020 4.568 -1.548 RESID 147 (I): C 172.132 172.132 174.840 -2.708 RESID 147 (I): CA 63.327 63.327 58.994 4.333 RESID 147 (I): CB 35.498 35.498 40.554 -5.056 RESID 147 (I): H 8.814 8.814 7.635 1.179 RESID 148 (T): N 118.762 118.762 110.428 8.334 RESID 148 (T): C 174.584 174.584 174.327 0.257 RESID 148 (T): CA 58.211 58.211 58.749 -0.538 RESID 148 (T): CB 69.535 69.535 69.141 0.394 RESID 148 (T): H 6.912 6.912 8.438 -1.526 RESID 149 (P): HA 4.208 4.208 4.308 -0.100 RESID 149 (P): C 179.695 179.695 178.508 1.187 RESID 149 (P): CA 66.025 66.025 64.747 1.278 RESID 149 (P): CB 31.559 31.559 31.562 -0.003 RESID 150 (G): N 105.134 105.134 106.520 -1.386 RESID 150 (G): C 176.935 176.935 175.549 1.386 RESID 150 (G): CA 46.918 46.918 45.753 1.165 RESID 150 (G): H 8.405 8.405 8.480 -0.075 RESID 151 (F): N 124.888 124.888 120.798 4.090 RESID 151 (F): HA 4.240 4.240 4.439 -0.199 RESID 151 (F): C 176.815 176.815 177.863 -1.048 RESID 151 (F): CA 61.221 61.221 59.114 2.107 RESID 151 (F): CB 40.348 40.348 39.530 0.818 RESID 151 (F): H 8.308 8.308 8.105 0.203 RESID 152 (L): N 112.498 112.498 118.963 -6.465 RESID 152 (L): HA 4.011 4.011 4.128 -0.117 RESID 152 (L): C 177.698 177.698 177.352 0.346 RESID 152 (L): CA 56.477 56.477 57.781 -1.304 RESID 152 (L): CB 41.368 41.368 41.565 -0.197 RESID 152 (L): H 7.641 7.641 8.031 -0.390 RESID 153 (Q): N 114.736 114.736 115.889 -1.153 RESID 153 (Q): HA 4.322 4.322 4.100 0.222 RESID 153 (Q): C 174.854 174.854 176.207 -1.353 RESID 153 (Q): CA 55.196 55.196 56.823 -1.627 RESID 153 (Q): CB 29.661 29.661 28.610 1.050 RESID 153 (Q): H 7.250 7.250 7.968 -0.718 RESID 154 (D): N 123.331 123.331 122.814 0.517 RESID 154 (D): HA 5.113 5.113 4.854 0.259 RESID 154 (D): C 174.343 174.343 176.101 -1.758 RESID 154 (D): CA 50.752 50.752 53.344 -2.592 RESID 154 (D): CB 43.223 43.223 41.309 1.914 RESID 154 (D): H 7.402 7.402 7.861 -0.459 RESID 155 (P): HA 4.105 4.105 4.487 -0.382 RESID 155 (P): C 179.251 179.251 178.297 0.954 RESID 155 (P): CA 65.219 65.219 65.397 -0.178 RESID 155 (P): CB 32.301 32.301 32.233 0.068 RESID 156 (W): N 120.289 120.289 120.748 -0.459 RESID 156 (W): HA 4.238 4.238 4.347 -0.109 RESID 156 (W): C 178.474 178.474 177.707 0.767 RESID 156 (W): CA 62.196 62.196 61.353 0.843 RESID 156 (W): CB 28.856 28.856 29.123 -0.267 RESID 156 (W): H 8.264 8.264 8.271 -0.007 RESID 157 (C): N 120.377 120.377 117.088 3.289 RESID 157 (C): HA 5.470 5.470 4.004 1.466 RESID 157 (C): C 176.357 176.357 177.089 -0.732 RESID 157 (C): CA 63.840 63.840 63.141 0.699 RESID 157 (C): CB 25.771 25.771 27.329 -1.558 RESID 157 (C): H 7.722 7.722 8.534 -0.812 RESID 158 (K): N 118.119 118.119 121.469 -3.350 RESID 158 (K): HA 3.566 3.566 4.019 -0.453 RESID 158 (K): C 178.199 178.199 177.488 0.711 RESID 158 (K): CA 60.366 60.366 58.481 1.885 RESID 158 (K): CB 31.575 31.575 31.549 0.026 RESID 158 (K): H 8.218 8.218 7.780 0.438 RESID 159 (Y): N 119.640 119.640 116.522 3.118 RESID 159 (Y): HA 4.029 4.029 4.236 -0.207 RESID 159 (Y): C 177.653 177.653 178.464 -0.811 RESID 159 (Y): CA 61.453 61.453 61.047 0.406 RESID 159 (Y): CB 37.566 37.566 38.623 -1.057 RESID 159 (Y): H 7.653 7.653 8.254 -0.601 RESID 160 (Q): N 117.679 117.679 118.639 -0.960 RESID 160 (Q): HA 3.365 3.365 4.008 -0.643 RESID 160 (Q): C 179.001 179.001 177.511 1.490 RESID 160 (Q): CA 57.662 57.662 57.732 -0.070 RESID 160 (Q): CB 27.700 27.700 29.493 -1.793 RESID 160 (Q): H 7.681 7.681 8.010 -0.329 RESID 161 (M): N 118.199 118.199 117.559 0.640 RESID 161 (M): HA 3.694 3.694 4.402 -0.708 RESID 161 (M): C 176.401 176.401 177.527 -1.126 RESID 161 (M): CA 59.216 59.216 57.475 1.741 RESID 161 (M): CB 33.409 33.409 32.087 1.323 RESID 161 (M): H 8.180 8.180 8.226 -0.046 RESID 162 (L): N 118.957 118.957 118.359 0.598 RESID 162 (L): HA 3.837 3.837 3.891 -0.054 RESID 162 (L): C 180.283 180.283 177.759 2.524 RESID 162 (L): CA 57.917 57.917 57.487 0.430 RESID 162 (L): CB 40.995 40.995 41.082 -0.087 RESID 162 (L): H 8.075 8.075 7.231 0.844 RESID 163 (Q): N 118.336 118.336 117.726 0.610 RESID 163 (Q): HA 3.705 3.705 4.083 -0.378 RESID 163 (Q): C 177.777 177.777 177.562 0.215 RESID 163 (Q): CA 58.413 58.413 58.200 0.213 RESID 163 (Q): CB 28.600 28.600 28.217 0.383 RESID 163 (Q): H 7.942 7.942 7.781 0.161 RESID 164 (A): N 119.959 119.959 120.781 -0.822 RESID 164 (A): HA 4.042 4.042 4.262 -0.220 RESID 164 (A): C 179.262 179.262 178.461 0.801 RESID 164 (A): CA 53.989 53.989 53.548 0.441 RESID 164 (A): CB 18.630 18.630 18.803 -0.173 RESID 164 (A): H 7.799 7.799 7.846 -0.047 RESID 165 (L): N 114.998 114.998 117.145 -2.147 RESID 165 (L): HA 4.236 4.236 4.182 0.054 RESID 165 (L): C 177.607 177.607 177.786 -0.179 RESID 165 (L): CA 55.779 55.779 57.047 -1.268 RESID 165 (L): CB 41.445 41.445 42.703 -1.258 RESID 165 (L): H 7.845 7.845 7.436 0.409 RESID 166 (T): N 111.635 111.635 107.849 3.786 RESID 166 (T): HA 4.257 4.257 4.335 -0.078 RESID 166 (T): C 174.392 174.392 175.782 -1.390 RESID 166 (T): CA 62.567 62.567 63.103 -0.536 RESID 166 (T): CB 69.866 69.866 71.219 -1.353 RESID 166 (T): H 7.411 7.411 7.750 -0.339 RESID 167 (E): N 122.576 122.576 123.659 -1.083 RESID 167 (E): HA 4.154 4.154 4.275 -0.121 RESID 167 (E): C 175.948 175.948 175.060 0.888 RESID 167 (E): CA 56.784 56.784 55.947 0.837 RESID 167 (E): CB 30.233 30.233 28.553 1.680 RESID 167 (E): H 7.887 7.887 8.037 -0.150 RESID 168 (A): N 125.918 125.918 123.824 2.094 RESID 168 (A): HA 4.504 4.504 4.795 -0.291 RESID 168 (A): C 175.126 175.126 175.596 -0.470 RESID 168 (A): CA 51.062 51.062 49.605 1.457 RESID 168 (A): CB 18.100 18.100 19.342 -1.242 RESID 168 (A): H 8.298 8.298 7.939 0.359 RESID 170 (G): CA 45.244 45.244 45.905 -0.661 RESID 171 (A): N 123.789 123.789 121.614 2.175 RESID 171 (A): HA 4.321 4.321 4.370 -0.049 RESID 171 (A): C 177.454 177.454 176.715 0.739 RESID 171 (A): CA 52.252 52.252 52.342 -0.090 RESID 171 (A): CB 19.509 19.509 19.209 0.300 RESID 171 (A): H 7.976 7.976 8.143 -0.167 RESID 172 (E): N 120.476 120.476 119.203 1.273 RESID 172 (E): HA 4.295 4.295 4.279 0.016 RESID 172 (E): C 176.722 176.722 177.289 -0.567 RESID 172 (E): CA 57.023 57.023 56.749 0.274 RESID 172 (E): CB 30.245 30.245 29.852 0.393 RESID 172 (E): H 8.496 8.496 7.965 0.531 RESID 173 (G): N 110.561 110.561 109.482 1.079 RESID 173 (G): C 173.221 173.221 174.714 -1.493 RESID 173 (G): CA 45.197 45.197 45.145 0.052 RESID 173 (G): H 8.224 8.224 8.272 -0.048 RESID 174 (C): N 116.706 116.706 119.239 -2.533 RESID 174 (C): HA 4.447 4.447 4.576 -0.129 RESID 174 (C): C 173.522 173.522 174.191 -0.669 RESID 174 (C): CA 58.884 58.884 58.521 0.363 RESID 174 (C): CB 28.608 28.608 29.520 -0.912 RESID 174 (C): H 7.611 7.611 7.768 -0.157 RESID 175 (T): N 123.215 123.215 116.955 6.260 RESID 175 (T): HA 4.921 4.921 5.044 -0.123 RESID 175 (T): C 173.513 173.513 173.940 -0.427 RESID 175 (T): CA 62.024 62.024 59.636 2.388 RESID 175 (T): CB 69.021 69.021 70.484 -1.462 RESID 175 (T): H 8.584 8.584 8.206 0.378 RESID 176 (I): N 127.792 127.792 115.363 12.429 RESID 176 (I): HA 4.448 4.448 4.765 -0.317 RESID 176 (I): C 172.845 172.845 173.621 -0.776 RESID 176 (I): CA 58.292 58.292 57.670 0.622 RESID 176 (I): CB 41.048 41.048 38.585 2.463 RESID 176 (I): H 9.262 9.262 7.938 1.324 RESID 177 (P): HA 4.563 4.563 4.567 -0.004 RESID 177 (P): C 173.505 173.505 175.698 -2.193 RESID 177 (P): CA 61.567 61.567 62.325 -0.758 RESID 177 (P): CB 31.603 31.603 31.777 -0.174 RESID 178 (L): N 129.143 129.143 127.984 1.159 RESID 178 (L): HA 4.905 4.905 4.871 0.034 RESID 178 (L): C 173.590 173.590 174.914 -1.324 RESID 178 (L): CA 53.464 53.464 53.303 0.161 RESID 178 (L): CB 43.936 43.936 43.497 0.439 RESID 178 (L): H 8.946 8.946 8.244 0.702 RESID 179 (L): N 127.853 127.853 127.757 0.096 RESID 179 (L): HA 4.721 4.721 4.893 -0.172 RESID 179 (L): C 176.082 176.082 174.804 1.278 RESID 179 (L): CA 53.465 53.465 53.053 0.412 RESID 179 (L): CB 40.973 40.973 45.416 -4.443 RESID 179 (L): H 8.664 8.664 7.903 0.761 RESID 180 (S): N 118.766 118.766 120.593 -1.827 RESID 180 (S): C 173.905 173.905 173.931 -0.026 RESID 180 (S): CA 56.727 56.727 56.911 -0.184 RESID 180 (S): CB 64.086 64.086 65.523 -1.437 RESID 180 (S): H 8.430 8.430 8.611 -0.181 RESID 181 (G): C 173.975 173.975 173.317 0.658 RESID 181 (G): CA 46.084 46.084 45.372 0.712 RESID 182 (L): N 118.541 118.541 119.251 -0.710 RESID 182 (L): HA 4.531 4.531 4.548 -0.017 RESID 182 (L): C 176.673 176.673 176.034 0.639 RESID 182 (L): CA 53.432 53.432 53.320 0.112 RESID 182 (L): CB 45.065 45.065 44.532 0.533 RESID 182 (L): H 7.555 7.555 7.663 -0.108 RESID 185 (A): HA 3.977 3.977 4.474 -0.497 RESID 185 (A): C 177.699 177.699 176.415 1.284 RESID 185 (A): CA 53.599 53.599 52.203 1.396 RESID 185 (A): CB 18.299 18.299 17.586 0.713 RESID 186 (A): N 119.520 119.520 122.361 -2.841 RESID 186 (A): HA 4.305 4.305 4.535 -0.230 RESID 186 (A): C 176.907 176.907 177.694 -0.787 RESID 186 (A): CA 51.046 51.046 51.990 -0.944 RESID 186 (A): CB 19.892 19.892 20.004 -0.112 RESID 186 (A): H 7.671 7.671 7.801 -0.130 RESID 187 (Y): N 120.874 120.874 120.881 -0.007 RESID 187 (Y): HA 4.247 4.247 4.343 -0.096 RESID 187 (Y): C 174.557 174.557 174.397 0.160 RESID 187 (Y): CA 54.891 54.891 57.928 -3.037 RESID 187 (Y): CB 35.746 35.746 37.824 -2.078 RESID 187 (Y): H 7.379 7.379 7.842 -0.463 RESID 189 (P): HA 4.131 4.131 4.356 -0.225 RESID 189 (P): C 178.528 178.528 178.660 -0.132 RESID 189 (P): CA 64.545 64.545 65.141 -0.597 RESID 189 (P): CB 31.717 31.717 31.931 -0.214 RESID 190 (E): N 118.023 118.023 119.457 -1.434 RESID 190 (E): HA 3.882 3.882 4.147 -0.265 RESID 190 (E): C 177.232 177.232 177.134 0.098 RESID 190 (E): CA 59.673 59.673 58.902 0.771 RESID 190 (E): CB 28.524 28.524 28.686 -0.162 RESID 190 (E): H 9.758 9.758 8.983 0.775 RESID 191 (L): N 115.896 115.896 120.983 -5.087 RESID 191 (L): HA 4.100 4.100 4.614 -0.514 RESID 191 (L): CA 55.026 55.026 54.233 0.793 RESID 191 (L): CB 41.311 41.311 40.694 0.617 RESID 191 (L): H 7.354 7.354 7.570 -0.216 RESID 197 (V): CB 27.462 27.462 32.943 -5.481 RESID 198 (D): HA 4.646 4.646 4.226 0.420 RESID 198 (D): C 176.459 176.459 177.006 -0.547 RESID 198 (D): CA 53.739 53.739 56.153 -2.414 RESID 198 (D): CB 41.627 41.627 41.609 0.018 RESID 199 (G): N 115.611 115.611 106.847 8.764 RESID 199 (G): C 174.025 174.025 174.548 -0.523 RESID 199 (G): CA 46.239 46.239 45.291 0.948 RESID 199 (G): H 8.716 8.716 8.686 0.030 RESID 200 (R): N 118.896 118.896 121.683 -2.787 RESID 200 (R): C 176.960 176.960 175.590 1.370 RESID 200 (R): CA 56.513 56.513 56.741 -0.228 RESID 200 (R): CB 30.551 30.551 29.494 1.057 RESID 200 (R): H 7.932 7.932 7.374 0.558 RESID 203 (D): HA 5.018 5.018 4.454 0.564 RESID 203 (D): C 178.018 178.018 177.374 0.644 RESID 203 (D): CA 52.661 52.661 55.123 -2.462 RESID 203 (D): CB 40.582 40.582 40.070 0.512 RESID 204 (G): N 108.943 108.943 107.532 1.411 RESID 204 (G): C 174.311 174.311 175.479 -1.168 RESID 204 (G): CA 46.221 46.221 45.611 0.610 RESID 204 (G): H 7.933 7.933 7.629 0.304 RESID 205 (G): N 103.691 103.691 108.651 -4.960 RESID 205 (G): C 174.783 174.783 175.074 -0.291 RESID 205 (G): CA 44.981 44.981 43.365 1.616 RESID 205 (G): H 7.590 7.590 8.650 -1.060 RESID 206 (F): N 120.850 120.850 121.804 -0.954 RESID 206 (F): C 177.316 177.316 176.846 0.470 RESID 206 (F): CA 59.111 59.111 59.319 -0.208 RESID 206 (F): CB 34.454 34.454 38.418 -3.964 RESID 206 (F): H 7.433 7.433 8.402 -0.969 RESID 207 (R): HA 4.271 4.271 3.645 0.626 RESID 207 (R): CA 60.279 60.279 57.351 2.928 RESID 207 (R): CB 29.384 29.384 28.918 0.466 RESID 208 (Q): N 118.275 118.275 118.577 -0.302 RESID 208 (Q): HA 4.036 4.036 3.988 0.048 RESID 208 (Q): C 180.004 180.004 177.464 2.540 RESID 208 (Q): CA 59.330 59.330 58.919 0.412 RESID 208 (Q): CB 29.516 29.516 28.023 1.493 RESID 208 (Q): H 8.320 8.320 7.982 0.338 RESID 209 (V): N 121.258 121.258 116.455 4.803 RESID 209 (V): HA 3.528 3.528 3.637 -0.109 RESID 209 (V): C 176.536 176.536 177.341 -0.805 RESID 209 (V): CA 67.469 67.469 65.877 1.592 RESID 209 (V): CB 31.019 31.019 31.054 -0.035 RESID 209 (V): H 8.269 8.269 7.361 0.908 RESID 210 (K): N 120.470 120.470 120.135 0.335 RESID 210 (K): HA 3.503 3.503 3.970 -0.467 RESID 210 (K): C 178.066 178.066 178.646 -0.580 RESID 210 (K): CA 61.018 61.018 59.403 1.615 RESID 210 (K): CB 32.018 32.018 32.132 -0.114 RESID 210 (K): H 8.227 8.227 8.067 0.160 RESID 211 (E): N 117.072 117.072 118.687 -1.615 RESID 211 (E): HA 3.892 3.892 4.056 -0.164 RESID 211 (E): C 178.952 178.952 178.766 0.186 RESID 211 (E): CA 59.375 59.375 58.679 0.696 RESID 211 (E): CB 29.266 29.266 29.447 -0.181 RESID 211 (E): H 8.661 8.661 7.536 1.125 RESID 212 (A): N 123.215 123.215 122.222 0.993 RESID 212 (A): HA 4.007 4.007 4.157 -0.150 RESID 212 (A): C 180.717 180.717 179.973 0.744 RESID 212 (A): CA 55.289 55.289 54.978 0.311 RESID 212 (A): CB 18.026 18.026 18.414 -0.388 RESID 212 (A): H 8.037 8.037 8.095 -0.058 RESID 213 (V): N 121.109 121.109 118.075 3.034 RESID 213 (V): HA 3.755 3.755 3.786 -0.031 RESID 213 (V): C 178.113 178.113 176.735 1.378 RESID 213 (V): CA 65.937 65.937 64.591 1.346 RESID 213 (V): CB 31.543 31.543 32.071 -0.528 RESID 213 (V): H 8.302 8.302 7.367 0.935 RESID 214 (M): N 117.106 117.106 117.078 0.028 RESID 214 (M): HA 4.050 4.050 4.264 -0.214 RESID 214 (M): C 179.115 179.115 177.499 1.616 RESID 214 (M): CA 58.016 58.016 58.132 -0.116 RESID 214 (M): CB 30.286 30.286 31.943 -1.657 RESID 214 (M): H 8.374 8.374 7.376 0.998 RESID 215 (R): N 119.366 119.366 116.265 3.101 RESID 215 (R): HA 3.925 3.925 4.213 -0.288 RESID 215 (R): C 178.995 178.995 178.099 0.896 RESID 215 (R): CA 59.685 59.685 56.907 2.778 RESID 215 (R): CB 29.673 29.673 29.512 0.161 RESID 215 (R): H 8.214 8.214 7.656 0.558 RESID 216 (Y): N 119.622 119.622 121.596 -1.974 RESID 216 (Y): HA 4.113 4.113 4.379 -0.266 RESID 216 (Y): C 179.316 179.316 176.602 2.714 RESID 216 (Y): CA 62.067 62.067 60.825 1.242 RESID 216 (Y): CB 38.004 38.004 38.763 -0.759 RESID 216 (Y): H 7.561 7.561 7.574 -0.013 RESID 217 (L): N 119.966 119.966 118.661 1.305 RESID 217 (L): HA 3.486 3.486 3.489 -0.003 RESID 217 (L): C 179.705 179.705 178.722 0.983 RESID 217 (L): CA 57.590 57.590 56.515 1.075 RESID 217 (L): CB 40.983 40.983 40.789 0.194 RESID 217 (L): H 8.656 8.656 7.909 0.747 RESID 218 (Q): N 117.026 117.026 118.197 -1.171 RESID 218 (Q): HA 3.985 3.985 3.912 0.073 RESID 218 (Q): C 177.092 177.092 178.204 -1.112 RESID 218 (Q): CA 57.702 57.702 58.524 -0.822 RESID 218 (Q): CB 28.273 28.273 28.089 0.184 RESID 218 (Q): H 7.808 7.808 7.691 0.117 RESID 219 (T): N 109.130 109.130 113.771 -4.641 RESID 219 (T): HA 4.180 4.180 4.098 0.082 RESID 219 (T): C 174.675 174.675 175.159 -0.484 RESID 219 (T): CA 62.634 62.634 64.401 -1.767 RESID 219 (T): CB 69.779 69.779 68.635 1.144 RESID 219 (T): H 7.553 7.553 7.493 0.060 RESID 220 (L): N 121.510 121.510 122.228 -0.718 RESID 220 (L): HA 4.133 4.133 4.598 -0.465 RESID 220 (L): C 176.562 176.562 175.539 1.023 RESID 220 (L): CA 54.529 54.529 53.370 1.159 RESID 220 (L): CB 41.418 41.418 40.081 1.337 RESID 220 (L): H 6.886 6.886 7.623 -0.737 N HA C CA CB H RESID 83 (S): -1.071 -0.054 -1.582 0.023 0.466 -0.351 RESID 84 (K): -2.383 ----- -1.234 -1.443 2.555 -0.688 RESID 85 (D): -3.043 ----- ----- ----- ----- -0.342 RESID 86 (Y): -4.695 -0.028 ----- -0.502 0.345 0.187 RESID 87 (D): -3.443 0.286 0.508 2.465 0.559 0.163 RESID 88 (V): -0.619 0.036 -1.236 -0.731 0.259 0.625 RESID 89 (C): 1.050 -0.235 1.930 -0.149 -1.179 0.073 RESID 90 (V): 2.565 0.106 -0.367 1.783 -0.606 1.003 RESID 91 (C): 3.342 -0.069 -0.719 1.452 -0.070 0.806 RESID 92 (H): 3.117 0.545 -0.485 -0.716 3.965 0.364 RESID 93 (S): 3.766 ----- ----- 0.334 0.584 1.800 RESID 94 (E): ----- 0.092 0.208 1.838 0.091 ----- RESID 95 (E): -2.937 0.107 0.321 -0.121 1.454 0.169 RESID 96 (D): -0.551 0.240 -2.318 0.165 1.959 -0.092 RESID 97 (L): 0.092 -0.919 -0.844 0.390 0.589 -0.290 RESID 98 (V): -1.643 -0.449 0.014 1.374 -0.028 0.366 RESID 99 (A): -0.248 0.047 0.257 -0.074 0.177 -0.002 RESID 100 (A): -1.677 0.498 0.122 0.022 0.701 -0.122 RESID 101 (Q): 1.419 -0.143 1.923 -0.204 -0.111 0.698 RESID 102 (D): 2.743 -0.016 1.050 0.878 -1.002 1.114 RESID 103 (L): 4.459 -1.002 -0.930 0.317 -2.342 0.525 RESID 104 (V): 1.373 -0.577 -0.138 2.781 -0.675 0.334 RESID 105 (S): -2.023 0.143 0.722 -0.331 -0.039 0.452 RESID 106 (Y): 3.634 -0.152 0.815 -0.808 0.746 0.810 RESID 107 (L): 3.003 -0.564 -0.304 1.805 -0.274 0.847 RESID 108 (E): -0.931 0.385 0.176 -0.359 0.155 0.301 RESID 109 (G): -0.604 ----- 0.821 0.436 ----- -0.130 RESID 111 (T): ----- -0.346 ----- 2.598 0.103 ----- RESID 112 (A): ----- 0.116 -0.669 -0.232 -0.028 ----- RESID 113 (S): 0.855 -0.137 0.786 -0.454 1.232 -0.211 RESID 114 (L): 0.082 -0.611 -0.218 0.261 -2.985 -0.840 RESID 115 (R): 0.775 0.221 2.102 -1.199 -3.307 0.981 RESID 116 (A): 4.137 1.191 -2.050 -0.597 3.493 1.510 RESID 117 (F): -2.212 -0.245 -1.275 -0.401 0.258 -0.542 RESID 118 (L): -2.544 ----- -1.804 -1.328 -1.657 -0.460 RESID 119 (Q): ----- ----- ----- 2.239 ----- ----- RESID 120 (L): 4.342 -0.238 -0.579 -0.961 -0.387 0.600 RESID 121 (R): -2.468 -1.311 1.081 0.977 -2.566 -0.325 RESID 122 (D): 2.877 -0.330 ----- 0.460 -0.617 -0.872 RESID 123 (A): -2.939 0.108 0.355 -0.603 0.063 -0.303 RESID 124 (T): -2.512 0.028 -1.138 1.176 -0.412 0.298 RESID 128 (A): ----- -0.182 1.181 0.410 -0.406 ----- RESID 129 (I): 4.372 -0.596 2.022 0.558 -1.945 0.187 RESID 130 (V): 3.041 -0.207 1.867 0.028 -1.149 -0.209 RESID 136 (A): ----- 0.007 ----- -0.167 0.831 ----- RESID 137 (L): 0.115 ----- ----- ----- -0.060 0.428 RESID 139 (S): ----- 0.171 -1.762 -1.524 0.903 ----- RESID 140 (S): -2.144 1.059 -0.282 -2.733 2.039 -0.174 RESID 141 (H): 3.304 -0.317 0.343 2.479 0.613 -1.093 RESID 142 (C): -4.923 0.273 1.775 -1.654 1.520 0.463 RESID 143 (R): 2.681 0.280 -0.155 -0.113 -1.876 0.234 RESID 144 (V): 2.086 0.675 1.440 -2.200 2.034 0.697 RESID 145 (L): -4.787 -0.361 -1.677 -0.339 -1.340 -0.410 RESID 146 (L): 2.796 -0.356 -2.479 -0.231 -0.585 0.646 RESID 147 (I): 9.901 -1.548 -2.708 4.333 -5.056 1.179 RESID 148 (T): 8.334 ----- 0.257 -0.538 0.394 -1.526 RESID 149 (P): ----- -0.100 1.187 1.278 -0.003 ----- RESID 150 (G): -1.386 ----- 1.386 1.165 ----- -0.075 RESID 151 (F): 4.090 -0.199 -1.048 2.107 0.818 0.203 RESID 152 (L): -6.465 -0.117 0.346 -1.304 -0.197 -0.390 RESID 153 (Q): -1.153 0.222 -1.353 -1.627 1.050 -0.718 RESID 154 (D): 0.517 0.259 -1.758 -2.592 1.914 -0.459 RESID 155 (P): ----- -0.382 0.954 -0.178 0.068 ----- RESID 156 (W): -0.459 -0.109 0.767 0.843 -0.267 -0.007 RESID 157 (C): 3.289 1.466 -0.732 0.699 -1.558 -0.812 RESID 158 (K): -3.350 -0.453 0.711 1.885 0.026 0.438 RESID 159 (Y): 3.118 -0.207 -0.811 0.406 -1.057 -0.601 RESID 160 (Q): -0.960 -0.643 1.490 -0.070 -1.793 -0.329 RESID 161 (M): 0.640 -0.708 -1.126 1.741 1.323 -0.046 RESID 162 (L): 0.598 -0.054 2.524 0.430 -0.087 0.844 RESID 163 (Q): 0.610 -0.378 0.215 0.213 0.383 0.161 RESID 164 (A): -0.822 -0.220 0.801 0.441 -0.173 -0.047 RESID 165 (L): -2.147 0.054 -0.179 -1.268 -1.258 0.409 RESID 166 (T): 3.786 -0.078 -1.390 -0.536 -1.353 -0.339 RESID 167 (E): -1.083 -0.121 0.888 0.837 1.680 -0.150 RESID 168 (A): 2.094 -0.291 -0.470 1.457 -1.242 0.359 RESID 170 (G): ----- ----- ----- -0.661 ----- ----- RESID 171 (A): 2.175 -0.049 0.739 -0.090 0.300 -0.167 RESID 172 (E): 1.273 0.016 -0.567 0.274 0.393 0.531 RESID 173 (G): 1.079 ----- -1.493 0.052 ----- -0.048 RESID 174 (C): -2.533 -0.129 -0.669 0.363 -0.912 -0.157 RESID 175 (T): 6.260 -0.123 -0.427 2.388 -1.462 0.378 RESID 176 (I): 12.429 -0.317 -0.776 0.622 2.463 1.324 RESID 177 (P): ----- -0.004 -2.193 -0.758 -0.174 ----- RESID 178 (L): 1.159 0.034 -1.324 0.161 0.439 0.702 RESID 179 (L): 0.096 -0.172 1.278 0.412 -4.443 0.761 RESID 180 (S): -1.827 ----- -0.026 -0.184 -1.437 -0.181 RESID 181 (G): ----- ----- 0.658 0.712 ----- ----- RESID 182 (L): -0.710 -0.017 0.639 0.112 0.533 -0.108 RESID 185 (A): ----- -0.497 1.284 1.396 0.713 ----- RESID 186 (A): -2.841 -0.230 -0.787 -0.944 -0.112 -0.130 RESID 187 (Y): -0.007 -0.096 0.160 -3.037 -2.078 -0.463 RESID 189 (P): ----- -0.225 -0.132 -0.597 -0.214 ----- RESID 190 (E): -1.434 -0.265 0.098 0.771 -0.162 0.775 RESID 191 (L): -5.087 -0.514 ----- 0.793 0.617 -0.216 RESID 197 (V): ----- ----- ----- ----- -5.481 ----- RESID 198 (D): ----- 0.420 -0.547 -2.414 0.018 ----- RESID 199 (G): 8.764 ----- -0.523 0.948 ----- 0.030 RESID 200 (R): -2.787 ----- 1.370 -0.228 1.057 0.558 RESID 203 (D): ----- 0.564 0.644 -2.462 0.512 ----- RESID 204 (G): 1.411 ----- -1.168 0.610 ----- 0.304 RESID 205 (G): -4.960 ----- -0.291 1.616 ----- -1.060 RESID 206 (F): -0.954 ----- 0.470 -0.208 -3.964 -0.969 RESID 207 (R): ----- 0.626 ----- 2.928 0.466 ----- RESID 208 (Q): -0.302 0.048 2.540 0.412 1.493 0.338 RESID 209 (V): 4.803 -0.109 -0.805 1.592 -0.035 0.908 RESID 210 (K): 0.335 -0.467 -0.580 1.615 -0.114 0.160 RESID 211 (E): -1.615 -0.164 0.186 0.696 -0.181 1.125 RESID 212 (A): 0.993 -0.150 0.744 0.311 -0.388 -0.058 RESID 213 (V): 3.034 -0.031 1.378 1.346 -0.528 0.935 RESID 214 (M): 0.028 -0.214 1.616 -0.116 -1.657 0.998 RESID 215 (R): 3.101 -0.288 0.896 2.778 0.161 0.558 RESID 216 (Y): -1.974 -0.266 2.714 1.242 -0.759 -0.013 RESID 217 (L): 1.305 -0.003 0.983 1.075 0.194 0.747 RESID 218 (Q): -1.171 0.073 -1.112 -0.822 0.184 0.117 RESID 219 (T): -4.641 0.082 -0.484 -1.767 1.144 0.060 RESID 220 (L): -0.718 -0.465 1.023 1.159 1.337 -0.737 DATA CS_STAT_INFO N RMS: 3.302 ppm Count: 99 Average Difference: -0.459 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 115 Average Difference: 0.079 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 106 Average Difference: -0.029 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 115 Average Difference: -0.269 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 108 Average Difference: 0.153 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 99 Average Difference: -0.145 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.953 -0.150 RESID 82 (W): C 175.458 175.458 176.340 -0.882 RESID 82 (W): CA 55.726 55.726 57.058 -1.332 RESID 82 (W): CB 28.292 28.292 30.753 -2.461 RESID 83 (S): N 115.142 115.142 117.494 -2.352 RESID 83 (S): HA 4.341 4.341 4.591 -0.250 RESID 83 (S): C 173.515 173.515 174.939 -1.424 RESID 83 (S): CA 60.090 60.090 59.259 0.831 RESID 83 (S): CB 63.720 63.720 63.739 -0.019 RESID 83 (S): H 7.703 7.703 8.708 -1.005 RESID 84 (K): N 117.459 117.459 120.844 -3.385 RESID 84 (K): C 175.682 175.682 175.154 0.528 RESID 84 (K): CA 54.556 54.556 55.342 -0.786 RESID 84 (K): CB 35.909 35.909 33.640 2.269 RESID 84 (K): H 7.051 7.051 7.745 -0.694 RESID 85 (D): N 120.354 120.354 119.142 1.212 RESID 85 (D): H 8.430 8.430 8.432 -0.002 RESID 86 (Y): N 111.899 111.899 118.584 -6.685 RESID 86 (Y): HA 4.625 4.625 4.889 -0.264 RESID 86 (Y): CA 56.601 56.601 57.104 -0.503 RESID 86 (Y): CB 41.643 41.643 41.231 0.412 RESID 86 (Y): H 7.789 7.789 7.871 -0.082 RESID 87 (D): N 118.283 118.283 121.957 -3.674 RESID 87 (D): HA 5.108 5.108 5.037 0.071 RESID 87 (D): C 176.004 176.004 175.255 0.749 RESID 87 (D): CA 57.287 57.287 54.734 2.553 RESID 87 (D): CB 44.463 44.463 43.956 0.507 RESID 87 (D): H 9.478 9.478 9.412 0.066 RESID 88 (V): N 116.247 116.247 117.513 -1.266 RESID 88 (V): HA 4.794 4.794 4.962 -0.168 RESID 88 (V): C 172.171 172.171 173.676 -1.505 RESID 88 (V): CA 60.265 60.265 60.404 -0.140 RESID 88 (V): CB 36.044 36.044 35.392 0.652 RESID 88 (V): H 8.396 8.396 7.765 0.631 RESID 89 (C): N 125.782 125.782 124.909 0.873 RESID 89 (C): HA 4.498 4.498 4.648 -0.150 RESID 89 (C): C 174.512 174.512 172.552 1.960 RESID 89 (C): CA 55.754 55.754 56.050 -0.296 RESID 89 (C): CB 28.721 28.721 30.765 -2.044 RESID 89 (C): H 8.214 8.214 8.127 0.087 RESID 90 (V): N 129.031 129.031 126.334 2.697 RESID 90 (V): HA 4.535 4.535 4.602 -0.067 RESID 90 (V): C 173.477 173.477 174.308 -0.831 RESID 90 (V): CA 61.937 61.937 60.090 1.847 RESID 90 (V): CB 32.952 32.952 32.813 0.139 RESID 90 (V): H 8.779 8.779 8.202 0.577 RESID 91 (C): N 130.380 130.380 129.816 0.564 RESID 91 (C): HA 4.950 4.950 4.643 0.307 RESID 91 (C): C 172.763 172.763 173.906 -1.143 RESID 91 (C): CA 58.151 58.151 58.354 -0.203 RESID 91 (C): CB 28.404 28.404 25.279 3.125 RESID 91 (C): H 9.138 9.138 8.491 0.647 RESID 92 (H): N 125.262 125.262 123.266 1.996 RESID 92 (H): HA 5.514 5.514 4.895 0.619 RESID 92 (H): C 173.125 173.125 173.365 -0.240 RESID 92 (H): CA 53.678 53.678 54.389 -0.711 RESID 92 (H): CB 34.880 34.880 31.803 3.077 RESID 92 (H): H 8.985 8.985 8.228 0.757 RESID 93 (S): N 118.636 118.636 113.885 4.751 RESID 93 (S): CA 58.312 58.312 57.024 1.288 RESID 93 (S): CB 64.958 64.958 64.418 0.540 RESID 93 (S): H 10.453 10.453 8.688 1.765 RESID 94 (E): HA 4.025 4.025 3.944 0.081 RESID 94 (E): C 178.683 178.683 178.080 0.603 RESID 94 (E): CA 60.451 60.451 58.571 1.880 RESID 94 (E): CB 29.496 29.496 29.317 0.179 RESID 95 (E): N 117.324 117.324 119.619 -2.295 RESID 95 (E): HA 4.230 4.230 4.167 0.063 RESID 95 (E): C 176.950 176.950 176.851 0.099 RESID 95 (E): CA 57.986 57.986 58.026 -0.040 RESID 95 (E): CB 30.724 30.724 29.517 1.208 RESID 95 (E): H 8.485 8.485 7.830 0.655 RESID 96 (D): N 118.103 118.103 118.437 -0.334 RESID 96 (D): HA 5.171 5.171 4.938 0.233 RESID 96 (D): C 174.269 174.269 176.562 -2.293 RESID 96 (D): CA 53.375 53.375 53.569 -0.194 RESID 96 (D): CB 43.093 43.093 41.477 1.616 RESID 96 (D): H 7.511 7.511 7.629 -0.118 RESID 97 (L): N 120.251 120.251 120.125 0.126 RESID 97 (L): HA 3.484 3.484 4.405 -0.921 RESID 97 (L): C 176.892 176.892 177.647 -0.755 RESID 97 (L): CA 59.118 59.118 58.704 0.414 RESID 97 (L): CB 42.247 42.247 41.701 0.546 RESID 97 (L): H 7.115 7.115 7.424 -0.309 RESID 98 (V): N 117.053 117.053 118.908 -1.855 RESID 98 (V): HA 3.561 3.561 3.952 -0.391 RESID 98 (V): C 177.735 177.735 177.569 0.166 RESID 98 (V): CA 67.042 67.042 65.787 1.255 RESID 98 (V): CB 30.891 30.891 30.875 0.016 RESID 98 (V): H 8.289 8.289 7.937 0.352 RESID 99 (A): N 122.277 122.277 122.564 -0.287 RESID 99 (A): HA 4.212 4.212 4.088 0.124 RESID 99 (A): C 179.621 179.621 179.328 0.293 RESID 99 (A): CA 55.002 55.002 55.086 -0.084 RESID 99 (A): CB 18.320 18.320 18.023 0.298 RESID 99 (A): H 7.724 7.724 7.712 0.012 RESID 100 (A): N 119.565 119.565 120.825 -1.260 RESID 100 (A): HA 4.237 4.237 3.764 0.473 RESID 100 (A): C 179.256 179.256 179.446 -0.190 RESID 100 (A): CA 55.235 55.235 55.037 0.198 RESID 100 (A): CB 18.565 18.565 17.638 0.927 RESID 100 (A): H 8.033 8.033 8.206 -0.173 RESID 101 (Q): N 118.001 118.001 116.669 1.332 RESID 101 (Q): HA 3.770 3.770 3.989 -0.219 RESID 101 (Q): C 179.423 179.423 177.618 1.805 RESID 101 (Q): CA 58.715 58.715 58.884 -0.169 RESID 101 (Q): CB 28.058 28.058 28.310 -0.252 RESID 101 (Q): H 8.662 8.662 7.879 0.783 RESID 102 (D): N 122.430 122.430 119.110 3.320 RESID 102 (D): HA 4.425 4.425 4.419 0.006 RESID 102 (D): C 179.197 179.197 177.851 1.346 RESID 102 (D): CA 57.397 57.397 57.009 0.388 RESID 102 (D): CB 39.585 39.585 40.950 -1.365 RESID 102 (D): H 8.732 8.732 7.525 1.207 RESID 103 (L): N 124.170 124.170 120.874 3.296 RESID 103 (L): HA 3.303 3.303 4.282 -0.979 RESID 103 (L): C 178.120 178.120 179.185 -1.065 RESID 103 (L): CA 57.766 57.766 57.533 0.232 RESID 103 (L): CB 39.593 39.593 41.678 -2.085 RESID 103 (L): H 8.131 8.131 7.553 0.578 RESID 104 (V): N 120.291 120.291 118.667 1.624 RESID 104 (V): HA 3.141 3.141 3.643 -0.502 RESID 104 (V): C 177.461 177.461 177.571 -0.110 RESID 104 (V): CA 68.307 68.307 66.082 2.225 RESID 104 (V): CB 31.147 31.147 31.525 -0.378 RESID 104 (V): H 8.093 8.093 7.701 0.392 RESID 105 (S): N 114.019 114.019 114.780 -0.761 RESID 105 (S): HA 4.247 4.247 4.348 -0.101 RESID 105 (S): C 177.401 177.401 175.286 2.115 RESID 105 (S): CA 61.824 61.824 60.663 1.161 RESID 105 (S): CB 62.704 62.704 62.853 -0.149 RESID 105 (S): H 8.473 8.473 7.805 0.668 RESID 106 (Y): N 123.457 123.457 119.108 4.349 RESID 106 (Y): HA 4.110 4.110 4.246 -0.136 RESID 106 (Y): C 178.447 178.447 178.318 0.129 RESID 106 (Y): CA 60.894 60.894 61.506 -0.612 RESID 106 (Y): CB 38.912 38.912 38.714 0.198 RESID 106 (Y): H 8.301 8.301 7.466 0.835 RESID 107 (L): N 119.240 119.240 117.790 1.450 RESID 107 (L): HA 3.705 3.705 4.195 -0.490 RESID 107 (L): C 179.123 179.123 179.035 0.088 RESID 107 (L): CA 57.949 57.949 57.898 0.052 RESID 107 (L): CB 40.696 40.696 41.283 -0.587 RESID 107 (L): H 8.547 8.547 7.659 0.888 RESID 108 (E): N 119.005 119.005 120.126 -1.121 RESID 108 (E): HA 4.585 4.585 4.177 0.408 RESID 108 (E): C 178.348 178.348 177.583 0.765 RESID 108 (E): CA 58.654 58.654 58.265 0.389 RESID 108 (E): CB 30.190 30.190 29.854 0.336 RESID 108 (E): H 8.576 8.576 8.606 -0.030 RESID 109 (G): N 105.353 105.353 106.496 -1.143 RESID 109 (G): C 174.390 174.390 173.851 0.539 RESID 109 (G): CA 45.229 45.229 44.730 0.499 RESID 109 (G): H 7.726 7.726 7.475 0.251 RESID 111 (T): HA 4.114 4.114 4.470 -0.356 RESID 111 (T): CA 64.024 64.024 62.461 1.563 RESID 111 (T): CB 68.900 68.900 68.745 0.155 RESID 112 (A): HA 4.294 4.294 4.247 0.047 RESID 112 (A): C 176.614 176.614 177.180 -0.566 RESID 112 (A): CA 52.678 52.678 52.770 -0.092 RESID 112 (A): CB 18.862 18.862 18.659 0.203 RESID 113 (S): N 113.402 113.402 111.023 2.379 RESID 113 (S): HA 4.073 4.073 4.071 0.002 RESID 113 (S): C 174.486 174.486 173.247 1.239 RESID 113 (S): CA 58.596 58.596 58.873 -0.277 RESID 113 (S): CB 62.203 62.203 61.678 0.525 RESID 113 (S): H 8.107 8.107 8.337 -0.230 RESID 114 (L): N 119.004 119.004 120.252 -1.248 RESID 114 (L): HA 4.115 4.115 4.595 -0.480 RESID 114 (L): C 175.657 175.657 176.149 -0.492 RESID 114 (L): CA 54.419 54.419 54.449 -0.030 RESID 114 (L): CB 43.183 43.183 45.243 -2.060 RESID 114 (L): H 7.184 7.184 8.146 -0.962 RESID 115 (R): N 122.105 122.105 121.727 0.378 RESID 115 (R): HA 4.898 4.898 4.623 0.275 RESID 115 (R): C 176.534 176.534 174.890 1.644 RESID 115 (R): CA 54.453 54.453 55.179 -0.726 RESID 115 (R): CB 29.988 29.988 31.340 -1.352 RESID 115 (R): H 9.724 9.724 8.733 0.991 RESID 116 (A): N 131.894 131.894 127.053 4.841 RESID 116 (A): HA 6.227 6.227 5.126 1.101 RESID 116 (A): C 174.376 174.376 176.727 -2.351 RESID 116 (A): CA 50.044 50.044 50.766 -0.722 RESID 116 (A): CB 24.421 24.421 20.881 3.540 RESID 116 (A): H 9.955 9.955 8.444 1.511 RESID 117 (F): N 116.116 116.116 117.344 -1.228 RESID 117 (F): HA 4.766 4.766 4.987 -0.221 RESID 117 (F): C 172.358 172.358 172.888 -0.530 RESID 117 (F): CA 55.508 55.508 55.946 -0.438 RESID 117 (F): CB 41.139 41.139 41.388 -0.249 RESID 117 (F): H 8.078 8.078 8.272 -0.194 RESID 118 (L): N 120.827 120.827 115.335 5.492 RESID 118 (L): C 175.450 175.450 175.747 -0.297 RESID 118 (L): CA 53.237 53.237 53.891 -0.654 RESID 118 (L): CB 40.511 40.511 44.543 -4.032 RESID 118 (L): H 8.249 8.249 8.301 -0.052 RESID 119 (Q): CA 57.033 57.033 54.949 2.084 RESID 120 (L): N 129.555 129.555 124.206 5.349 RESID 120 (L): HA 4.252 4.252 4.412 -0.160 RESID 120 (L): C 176.783 176.783 177.835 -1.052 RESID 120 (L): CA 54.391 54.391 55.059 -0.669 RESID 120 (L): CB 42.611 42.611 42.958 -0.347 RESID 120 (L): H 8.887 8.887 8.372 0.515 RESID 121 (R): N 122.844 122.844 125.060 -2.216 RESID 121 (R): HA 3.447 3.447 4.200 -0.753 RESID 121 (R): C 175.707 175.707 175.166 0.541 RESID 121 (R): CA 55.792 55.792 56.215 -0.423 RESID 121 (R): CB 29.488 29.488 30.769 -1.281 RESID 121 (R): H 8.189 8.189 8.316 -0.127 RESID 122 (D): N 121.253 121.253 119.263 1.990 RESID 122 (D): HA 4.420 4.420 4.747 -0.327 RESID 122 (D): CA 53.749 53.749 53.395 0.354 RESID 122 (D): CB 41.493 41.493 42.860 -1.367 RESID 122 (D): H 7.347 7.347 8.474 -1.127 RESID 123 (A): N 124.178 124.178 126.777 -2.599 RESID 123 (A): HA 4.295 4.295 4.350 -0.055 RESID 123 (A): C 177.581 177.581 177.243 0.338 RESID 123 (A): CA 52.257 52.257 52.618 -0.361 RESID 123 (A): CB 19.436 19.436 19.492 -0.056 RESID 123 (A): H 8.132 8.132 8.490 -0.358 RESID 124 (T): N 115.749 115.749 117.737 -1.988 RESID 124 (T): HA 4.458 4.458 4.610 -0.152 RESID 124 (T): C 173.228 173.228 174.464 -1.236 RESID 124 (T): CA 60.060 60.060 58.027 2.033 RESID 124 (T): CB 69.431 69.431 70.347 -0.916 RESID 124 (T): H 8.215 8.215 8.006 0.209 RESID 128 (A): HA 4.232 4.232 4.107 0.125 RESID 128 (A): C 177.493 177.493 176.873 0.620 RESID 128 (A): CA 52.299 52.299 53.353 -1.054 RESID 128 (A): CB 19.270 19.270 17.106 2.164 RESID 129 (I): N 119.862 119.862 112.829 7.033 RESID 129 (I): HA 4.064 4.064 4.347 -0.283 RESID 129 (I): C 176.394 176.394 175.172 1.222 RESID 129 (I): CA 61.118 61.118 60.145 0.973 RESID 129 (I): CB 38.250 38.250 39.209 -0.959 RESID 129 (I): H 8.082 8.082 7.687 0.395 RESID 130 (V): N 123.792 123.792 119.522 4.270 RESID 130 (V): HA 4.074 4.074 4.192 -0.118 RESID 130 (V): C 175.993 175.993 175.993 0.000 RESID 130 (V): CA 62.289 62.289 62.219 0.070 RESID 130 (V): CB 32.667 32.667 32.265 0.402 RESID 130 (V): H 8.131 8.131 8.160 -0.029 RESID 136 (A): HA 4.167 4.167 4.119 0.048 RESID 136 (A): CA 54.496 54.496 54.601 -0.105 RESID 136 (A): CB 18.948 18.948 18.360 0.588 RESID 137 (L): N 119.739 119.739 117.771 1.968 RESID 137 (L): CB 41.563 41.563 42.055 -0.492 RESID 137 (L): H 8.370 8.370 8.129 0.241 RESID 139 (S): HA 4.585 4.585 4.374 0.211 RESID 139 (S): C 172.668 172.668 174.640 -1.972 RESID 139 (S): CA 58.298 58.298 59.548 -1.250 RESID 139 (S): CB 64.540 64.540 63.510 1.030 RESID 140 (S): N 112.587 112.587 115.074 -2.487 RESID 140 (S): HA 5.345 5.345 4.380 0.965 RESID 140 (S): C 174.766 174.766 174.046 0.720 RESID 140 (S): CA 55.766 55.766 58.765 -2.999 RESID 140 (S): CB 66.394 66.394 64.115 2.280 RESID 140 (S): H 7.456 7.456 7.358 0.098 RESID 141 (H): N 121.856 121.856 118.169 3.687 RESID 141 (H): HA 4.506 4.506 4.718 -0.212 RESID 141 (H): C 175.640 175.640 175.331 0.309 RESID 141 (H): CA 60.274 60.274 58.904 1.369 RESID 141 (H): CB 32.429 32.429 31.665 0.764 RESID 141 (H): H 7.473 7.473 8.419 -0.946 RESID 142 (C): N 110.991 110.991 113.577 -2.586 RESID 142 (C): HA 5.275 5.275 5.550 -0.275 RESID 142 (C): C 174.362 174.362 173.043 1.319 RESID 142 (C): CA 56.113 56.113 56.249 -0.136 RESID 142 (C): CB 31.385 31.385 31.733 -0.348 RESID 142 (C): H 7.804 7.804 7.538 0.266 RESID 143 (R): N 123.094 123.094 119.351 3.743 RESID 143 (R): HA 5.174 5.174 5.023 0.151 RESID 143 (R): C 174.735 174.735 175.114 -0.379 RESID 143 (R): CA 54.391 54.391 54.545 -0.155 RESID 143 (R): CB 33.087 33.087 34.662 -1.575 RESID 143 (R): H 8.869 8.869 8.791 0.078 RESID 144 (V): N 124.468 124.468 123.399 1.069 RESID 144 (V): HA 4.859 4.859 4.139 0.720 RESID 144 (V): C 175.013 175.013 174.118 0.895 RESID 144 (V): CA 59.762 59.762 62.318 -2.556 RESID 144 (V): CB 34.531 34.531 32.489 2.042 RESID 144 (V): H 8.834 8.834 8.234 0.600 RESID 145 (L): N 125.706 125.706 129.611 -3.905 RESID 145 (L): HA 4.679 4.679 4.854 -0.175 RESID 145 (L): C 173.219 173.219 175.658 -2.439 RESID 145 (L): CA 52.957 52.957 53.790 -0.833 RESID 145 (L): CB 42.374 42.374 44.058 -1.684 RESID 145 (L): H 7.606 7.606 8.012 -0.406 RESID 146 (L): N 128.106 128.106 123.381 4.725 RESID 146 (L): HA 4.516 4.516 4.832 -0.316 RESID 146 (L): C 172.850 172.850 175.400 -2.550 RESID 146 (L): CA 53.971 53.971 54.376 -0.405 RESID 146 (L): CB 40.883 40.883 41.099 -0.216 RESID 146 (L): H 8.387 8.387 7.984 0.403 RESID 147 (I): N 127.527 127.527 116.458 11.069 RESID 147 (I): HA 3.020 3.020 4.662 -1.642 RESID 147 (I): C 172.132 172.132 174.751 -2.619 RESID 147 (I): CA 63.327 63.327 58.879 4.448 RESID 147 (I): CB 35.498 35.498 40.871 -5.373 RESID 147 (I): H 8.814 8.814 7.442 1.372 RESID 148 (T): N 118.762 118.762 111.148 7.614 RESID 148 (T): C 174.584 174.584 174.295 0.289 RESID 148 (T): CA 58.211 58.211 58.499 -0.288 RESID 148 (T): CB 69.535 69.535 69.707 -0.172 RESID 148 (T): H 6.912 6.912 8.125 -1.213 RESID 149 (P): HA 4.208 4.208 4.263 -0.055 RESID 149 (P): C 179.695 179.695 178.441 1.254 RESID 149 (P): CA 66.025 66.025 64.933 1.092 RESID 149 (P): CB 31.559 31.559 31.478 0.081 RESID 150 (G): N 105.134 105.134 106.953 -1.819 RESID 150 (G): C 176.935 176.935 175.454 1.481 RESID 150 (G): CA 46.918 46.918 45.293 1.625 RESID 150 (G): H 8.405 8.405 8.479 -0.074 RESID 151 (F): N 124.888 124.888 119.576 5.312 RESID 151 (F): HA 4.240 4.240 4.374 -0.134 RESID 151 (F): C 176.815 176.815 177.925 -1.110 RESID 151 (F): CA 61.221 61.221 59.001 2.220 RESID 151 (F): CB 40.348 40.348 39.416 0.932 RESID 151 (F): H 8.308 8.308 8.054 0.254 RESID 152 (L): N 112.498 112.498 118.220 -5.722 RESID 152 (L): HA 4.011 4.011 4.296 -0.285 RESID 152 (L): C 177.698 177.698 176.757 0.941 RESID 152 (L): CA 56.477 56.477 56.501 -0.024 RESID 152 (L): CB 41.368 41.368 41.724 -0.356 RESID 152 (L): H 7.641 7.641 7.865 -0.224 RESID 153 (Q): N 114.736 114.736 116.250 -1.514 RESID 153 (Q): HA 4.322 4.322 4.087 0.235 RESID 153 (Q): C 174.854 174.854 176.118 -1.264 RESID 153 (Q): CA 55.196 55.196 56.828 -1.633 RESID 153 (Q): CB 29.661 29.661 28.405 1.256 RESID 153 (Q): H 7.250 7.250 7.905 -0.655 RESID 154 (D): N 123.331 123.331 122.147 1.184 RESID 154 (D): HA 5.113 5.113 4.777 0.336 RESID 154 (D): C 174.343 174.343 176.373 -2.030 RESID 154 (D): CA 50.752 50.752 54.288 -3.536 RESID 154 (D): CB 43.223 43.223 41.718 1.504 RESID 154 (D): H 7.402 7.402 7.472 -0.070 RESID 155 (P): HA 4.105 4.105 4.521 -0.416 RESID 155 (P): C 179.251 179.251 178.385 0.866 RESID 155 (P): CA 65.219 65.219 65.282 -0.063 RESID 155 (P): CB 32.301 32.301 32.180 0.121 RESID 156 (W): N 120.289 120.289 121.111 -0.822 RESID 156 (W): HA 4.238 4.238 4.376 -0.138 RESID 156 (W): C 178.474 178.474 177.913 0.561 RESID 156 (W): CA 62.196 62.196 61.249 0.947 RESID 156 (W): CB 28.856 28.856 28.911 -0.055 RESID 156 (W): H 8.264 8.264 8.287 -0.023 RESID 157 (C): N 120.377 120.377 117.854 2.523 RESID 157 (C): HA 5.470 5.470 3.971 1.499 RESID 157 (C): C 176.357 176.357 176.774 -0.417 RESID 157 (C): CA 63.840 63.840 63.609 0.231 RESID 157 (C): CB 25.771 25.771 27.594 -1.823 RESID 157 (C): H 7.722 7.722 8.436 -0.714 RESID 158 (K): N 118.119 118.119 120.994 -2.875 RESID 158 (K): HA 3.566 3.566 4.008 -0.442 RESID 158 (K): C 178.199 178.199 177.637 0.562 RESID 158 (K): CA 60.366 60.366 58.535 1.831 RESID 158 (K): CB 31.575 31.575 31.608 -0.033 RESID 158 (K): H 8.218 8.218 7.650 0.568 RESID 159 (Y): N 119.640 119.640 116.555 3.085 RESID 159 (Y): HA 4.029 4.029 4.224 -0.195 RESID 159 (Y): C 177.653 177.653 177.758 -0.105 RESID 159 (Y): CA 61.453 61.453 61.055 0.398 RESID 159 (Y): CB 37.566 37.566 38.528 -0.962 RESID 159 (Y): H 7.653 7.653 8.174 -0.521 RESID 160 (Q): N 117.679 117.679 116.507 1.172 RESID 160 (Q): HA 3.365 3.365 3.997 -0.632 RESID 160 (Q): C 179.001 179.001 177.852 1.149 RESID 160 (Q): CA 57.662 57.662 57.395 0.267 RESID 160 (Q): CB 27.700 27.700 29.356 -1.656 RESID 160 (Q): H 7.681 7.681 7.897 -0.216 RESID 161 (M): N 118.199 118.199 117.760 0.439 RESID 161 (M): HA 3.694 3.694 4.394 -0.700 RESID 161 (M): C 176.401 176.401 177.509 -1.108 RESID 161 (M): CA 59.216 59.216 57.618 1.598 RESID 161 (M): CB 33.409 33.409 32.203 1.206 RESID 161 (M): H 8.180 8.180 8.316 -0.136 RESID 162 (L): N 118.957 118.957 118.411 0.546 RESID 162 (L): HA 3.837 3.837 3.895 -0.058 RESID 162 (L): C 180.283 180.283 177.752 2.531 RESID 162 (L): CA 57.917 57.917 57.484 0.433 RESID 162 (L): CB 40.995 40.995 41.107 -0.112 RESID 162 (L): H 8.075 8.075 7.235 0.840 RESID 163 (Q): N 118.336 118.336 117.767 0.569 RESID 163 (Q): HA 3.705 3.705 4.088 -0.383 RESID 163 (Q): C 177.777 177.777 177.580 0.197 RESID 163 (Q): CA 58.413 58.413 58.215 0.198 RESID 163 (Q): CB 28.600 28.600 28.217 0.383 RESID 163 (Q): H 7.942 7.942 7.780 0.162 RESID 164 (A): N 119.959 119.959 121.073 -1.114 RESID 164 (A): HA 4.042 4.042 4.276 -0.234 RESID 164 (A): C 179.262 179.262 178.589 0.673 RESID 164 (A): CA 53.989 53.989 53.545 0.444 RESID 164 (A): CB 18.630 18.630 18.816 -0.186 RESID 164 (A): H 7.799 7.799 7.858 -0.059 RESID 165 (L): N 114.998 114.998 117.596 -2.598 RESID 165 (L): HA 4.236 4.236 4.190 0.046 RESID 165 (L): C 177.607 177.607 178.294 -0.687 RESID 165 (L): CA 55.779 55.779 57.230 -1.451 RESID 165 (L): CB 41.445 41.445 42.504 -1.059 RESID 165 (L): H 7.845 7.845 7.464 0.381 RESID 166 (T): N 111.635 111.635 109.997 1.638 RESID 166 (T): HA 4.257 4.257 4.309 -0.052 RESID 166 (T): C 174.392 174.392 175.369 -0.977 RESID 166 (T): CA 62.567 62.567 63.419 -0.852 RESID 166 (T): CB 69.866 69.866 70.340 -0.474 RESID 166 (T): H 7.411 7.411 8.124 -0.713 RESID 167 (E): N 122.576 122.576 123.896 -1.320 RESID 167 (E): HA 4.154 4.154 4.265 -0.111 RESID 167 (E): C 175.948 175.948 175.045 0.903 RESID 167 (E): CA 56.784 56.784 55.927 0.857 RESID 167 (E): CB 30.233 30.233 28.640 1.593 RESID 167 (E): H 7.887 7.887 8.039 -0.152 RESID 168 (A): N 125.918 125.918 124.110 1.808 RESID 168 (A): HA 4.504 4.504 4.785 -0.281 RESID 168 (A): C 175.126 175.126 176.309 -1.183 RESID 168 (A): CA 51.062 51.062 49.717 1.345 RESID 168 (A): CB 18.100 18.100 19.224 -1.124 RESID 168 (A): H 8.298 8.298 8.175 0.123 RESID 170 (G): CA 45.244 45.244 44.790 0.454 RESID 171 (A): N 123.789 123.789 124.885 -1.096 RESID 171 (A): HA 4.321 4.321 4.443 -0.122 RESID 171 (A): C 177.454 177.454 177.449 0.005 RESID 171 (A): CA 52.252 52.252 52.401 -0.149 RESID 171 (A): CB 19.509 19.509 19.518 -0.009 RESID 171 (A): H 7.976 7.976 8.268 -0.292 RESID 172 (E): N 120.476 120.476 119.615 0.861 RESID 172 (E): HA 4.295 4.295 4.258 0.037 RESID 172 (E): C 176.722 176.722 176.227 0.495 RESID 172 (E): CA 57.023 57.023 56.611 0.412 RESID 172 (E): CB 30.245 30.245 29.114 1.131 RESID 172 (E): H 8.496 8.496 8.166 0.330 RESID 173 (G): N 110.561 110.561 113.492 -2.931 RESID 173 (G): C 173.221 173.221 174.254 -1.033 RESID 173 (G): CA 45.197 45.197 44.447 0.750 RESID 173 (G): H 8.224 8.224 8.575 -0.351 RESID 174 (C): N 116.706 116.706 119.487 -2.781 RESID 174 (C): HA 4.447 4.447 4.768 -0.321 RESID 174 (C): C 173.522 173.522 173.588 -0.066 RESID 174 (C): CA 58.884 58.884 57.973 0.911 RESID 174 (C): CB 28.608 28.608 30.073 -1.465 RESID 174 (C): H 7.611 7.611 8.313 -0.702 RESID 175 (T): N 123.215 123.215 113.898 9.317 RESID 175 (T): HA 4.921 4.921 5.172 -0.251 RESID 175 (T): C 173.513 173.513 173.519 -0.006 RESID 175 (T): CA 62.024 62.024 59.526 2.498 RESID 175 (T): CB 69.021 69.021 71.366 -2.345 RESID 175 (T): H 8.584 8.584 8.092 0.492 RESID 176 (I): N 127.792 127.792 115.604 12.188 RESID 176 (I): HA 4.448 4.448 4.753 -0.305 RESID 176 (I): C 172.845 172.845 173.548 -0.703 RESID 176 (I): CA 58.292 58.292 57.716 0.576 RESID 176 (I): CB 41.048 41.048 38.277 2.771 RESID 176 (I): H 9.262 9.262 7.957 1.305 RESID 177 (P): HA 4.563 4.563 4.515 0.048 RESID 177 (P): C 173.505 173.505 175.797 -2.292 RESID 177 (P): CA 61.567 61.567 62.261 -0.694 RESID 177 (P): CB 31.603 31.603 32.258 -0.655 RESID 178 (L): N 129.143 129.143 127.318 1.825 RESID 178 (L): HA 4.905 4.905 4.582 0.323 RESID 178 (L): C 173.590 173.590 175.244 -1.654 RESID 178 (L): CA 53.464 53.464 53.436 0.028 RESID 178 (L): CB 43.936 43.936 42.309 1.627 RESID 178 (L): H 8.946 8.946 7.960 0.986 RESID 179 (L): N 127.853 127.853 126.676 1.177 RESID 179 (L): HA 4.721 4.721 4.756 -0.035 RESID 179 (L): C 176.082 176.082 175.985 0.097 RESID 179 (L): CA 53.465 53.465 54.136 -0.671 RESID 179 (L): CB 40.973 40.973 45.168 -4.195 RESID 179 (L): H 8.664 8.664 8.179 0.485 RESID 180 (S): N 118.766 118.766 118.404 0.362 RESID 180 (S): C 173.905 173.905 174.642 -0.737 RESID 180 (S): CA 56.727 56.727 56.728 -0.001 RESID 180 (S): CB 64.086 64.086 65.602 -1.516 RESID 180 (S): H 8.430 8.430 8.401 0.029 RESID 181 (G): C 173.975 173.975 174.159 -0.184 RESID 181 (G): CA 46.084 46.084 45.115 0.969 RESID 182 (L): N 118.541 118.541 120.754 -2.213 RESID 182 (L): HA 4.531 4.531 4.851 -0.320 RESID 182 (L): C 176.673 176.673 176.819 -0.146 RESID 182 (L): CA 53.432 53.432 53.925 -0.493 RESID 182 (L): CB 45.065 45.065 43.474 1.591 RESID 182 (L): H 7.555 7.555 7.846 -0.291 RESID 185 (A): HA 3.977 3.977 4.546 -0.569 RESID 185 (A): C 177.699 177.699 176.964 0.735 RESID 185 (A): CA 53.599 53.599 52.444 1.155 RESID 185 (A): CB 18.299 18.299 17.567 0.733 RESID 186 (A): N 119.520 119.520 122.771 -3.251 RESID 186 (A): HA 4.305 4.305 4.280 0.025 RESID 186 (A): C 176.907 176.907 177.690 -0.783 RESID 186 (A): CA 51.046 51.046 52.420 -1.374 RESID 186 (A): CB 19.892 19.892 19.158 0.734 RESID 186 (A): H 7.671 7.671 7.832 -0.161 RESID 187 (Y): N 120.874 120.874 120.069 0.805 RESID 187 (Y): HA 4.247 4.247 4.315 -0.068 RESID 187 (Y): C 174.557 174.557 174.396 0.161 RESID 187 (Y): CA 54.891 54.891 57.433 -2.542 RESID 187 (Y): CB 35.746 35.746 37.848 -2.102 RESID 187 (Y): H 7.379 7.379 8.231 -0.852 RESID 189 (P): HA 4.131 4.131 4.318 -0.187 RESID 189 (P): C 178.528 178.528 178.533 -0.005 RESID 189 (P): CA 64.545 64.545 65.180 -0.635 RESID 189 (P): CB 31.717 31.717 31.974 -0.257 RESID 190 (E): N 118.023 118.023 118.023 0.000 RESID 190 (E): HA 3.882 3.882 4.252 -0.370 RESID 190 (E): C 177.232 177.232 177.967 -0.735 RESID 190 (E): CA 59.673 59.673 58.857 0.816 RESID 190 (E): CB 28.524 28.524 28.879 -0.355 RESID 190 (E): H 9.758 9.758 8.956 0.802 RESID 191 (L): N 115.896 115.896 117.645 -1.749 RESID 191 (L): HA 4.100 4.100 4.488 -0.388 RESID 191 (L): CA 55.026 55.026 54.542 0.484 RESID 191 (L): CB 41.311 41.311 41.180 0.131 RESID 191 (L): H 7.354 7.354 7.519 -0.165 RESID 197 (V): CB 27.462 27.462 31.554 -4.092 RESID 198 (D): HA 4.646 4.646 4.489 0.157 RESID 198 (D): C 176.459 176.459 176.905 -0.446 RESID 198 (D): CA 53.739 53.739 55.588 -1.849 RESID 198 (D): CB 41.627 41.627 42.285 -0.658 RESID 199 (G): N 115.611 115.611 108.614 6.997 RESID 199 (G): C 174.025 174.025 173.691 0.334 RESID 199 (G): CA 46.239 46.239 44.792 1.447 RESID 199 (G): H 8.716 8.716 8.653 0.063 RESID 200 (R): N 118.896 118.896 121.170 -2.274 RESID 200 (R): C 176.960 176.960 176.643 0.317 RESID 200 (R): CA 56.513 56.513 56.118 0.395 RESID 200 (R): CB 30.551 30.551 29.743 0.808 RESID 200 (R): H 7.932 7.932 7.910 0.022 RESID 203 (D): HA 5.018 5.018 4.696 0.322 RESID 203 (D): C 178.018 178.018 177.599 0.419 RESID 203 (D): CA 52.661 52.661 53.474 -0.813 RESID 203 (D): CB 40.582 40.582 41.324 -0.742 RESID 204 (G): N 108.943 108.943 108.167 0.776 RESID 204 (G): C 174.311 174.311 175.159 -0.848 RESID 204 (G): CA 46.221 46.221 44.904 1.317 RESID 204 (G): H 7.933 7.933 8.328 -0.395 RESID 205 (G): N 103.691 103.691 108.929 -5.238 RESID 205 (G): C 174.783 174.783 174.091 0.692 RESID 205 (G): CA 44.981 44.981 45.939 -0.958 RESID 205 (G): H 7.590 7.590 8.001 -0.411 RESID 206 (F): N 120.850 120.850 118.381 2.469 RESID 206 (F): C 177.316 177.316 177.243 0.073 RESID 206 (F): CA 59.111 59.111 59.503 -0.392 RESID 206 (F): CB 34.454 34.454 39.304 -4.850 RESID 206 (F): H 7.433 7.433 7.374 0.059 RESID 207 (R): HA 4.271 4.271 4.105 0.166 RESID 207 (R): CA 60.279 60.279 58.399 1.880 RESID 207 (R): CB 29.384 29.384 29.644 -0.260 RESID 208 (Q): N 118.275 118.275 118.734 -0.459 RESID 208 (Q): HA 4.036 4.036 4.109 -0.073 RESID 208 (Q): C 180.004 180.004 177.881 2.123 RESID 208 (Q): CA 59.330 59.330 58.727 0.603 RESID 208 (Q): CB 29.516 29.516 28.082 1.434 RESID 208 (Q): H 8.320 8.320 8.445 -0.125 RESID 209 (V): N 121.258 121.258 114.697 6.561 RESID 209 (V): HA 3.528 3.528 3.703 -0.175 RESID 209 (V): C 176.536 176.536 177.470 -0.934 RESID 209 (V): CA 67.469 67.469 65.837 1.632 RESID 209 (V): CB 31.019 31.019 31.010 0.009 RESID 209 (V): H 8.269 8.269 7.404 0.865 RESID 210 (K): N 120.470 120.470 119.428 1.042 RESID 210 (K): HA 3.503 3.503 4.036 -0.533 RESID 210 (K): C 178.066 178.066 178.665 -0.599 RESID 210 (K): CA 61.018 61.018 59.332 1.686 RESID 210 (K): CB 32.018 32.018 32.247 -0.229 RESID 210 (K): H 8.227 8.227 8.206 0.021 RESID 211 (E): N 117.072 117.072 118.756 -1.684 RESID 211 (E): HA 3.892 3.892 4.091 -0.199 RESID 211 (E): C 178.952 178.952 178.512 0.440 RESID 211 (E): CA 59.375 59.375 58.601 0.774 RESID 211 (E): CB 29.266 29.266 29.167 0.099 RESID 211 (E): H 8.661 8.661 7.579 1.082 RESID 212 (A): N 123.215 123.215 122.573 0.642 RESID 212 (A): HA 4.007 4.007 4.120 -0.113 RESID 212 (A): C 180.717 180.717 180.146 0.571 RESID 212 (A): CA 55.289 55.289 55.112 0.177 RESID 212 (A): CB 18.026 18.026 18.079 -0.053 RESID 212 (A): H 8.037 8.037 7.570 0.467 RESID 213 (V): N 121.109 121.109 118.061 3.048 RESID 213 (V): HA 3.755 3.755 3.801 -0.046 RESID 213 (V): C 178.113 178.113 177.429 0.684 RESID 213 (V): CA 65.937 65.937 64.858 1.079 RESID 213 (V): CB 31.543 31.543 31.418 0.125 RESID 213 (V): H 8.302 8.302 7.433 0.869 RESID 214 (M): N 117.106 117.106 118.254 -1.148 RESID 214 (M): HA 4.050 4.050 4.338 -0.288 RESID 214 (M): C 179.115 179.115 178.138 0.977 RESID 214 (M): CA 58.016 58.016 57.764 0.252 RESID 214 (M): CB 30.286 30.286 31.525 -1.239 RESID 214 (M): H 8.374 8.374 7.437 0.937 RESID 215 (R): N 119.366 119.366 118.216 1.150 RESID 215 (R): HA 3.925 3.925 4.078 -0.153 RESID 215 (R): C 178.995 178.995 178.477 0.518 RESID 215 (R): CA 59.685 59.685 57.830 1.855 RESID 215 (R): CB 29.673 29.673 28.756 0.917 RESID 215 (R): H 8.214 8.214 7.853 0.361 RESID 216 (Y): N 119.622 119.622 121.160 -1.538 RESID 216 (Y): HA 4.113 4.113 4.330 -0.217 RESID 216 (Y): C 179.316 179.316 176.519 2.797 RESID 216 (Y): CA 62.067 62.067 60.606 1.461 RESID 216 (Y): CB 38.004 38.004 38.384 -0.380 RESID 216 (Y): H 7.561 7.561 7.603 -0.042 RESID 217 (L): N 119.966 119.966 118.646 1.320 RESID 217 (L): HA 3.486 3.486 3.475 0.011 RESID 217 (L): C 179.705 179.705 178.861 0.844 RESID 217 (L): CA 57.590 57.590 56.555 1.035 RESID 217 (L): CB 40.983 40.983 40.947 0.036 RESID 217 (L): H 8.656 8.656 7.667 0.989 RESID 218 (Q): N 117.026 117.026 118.354 -1.328 RESID 218 (Q): HA 3.985 3.985 3.929 0.056 RESID 218 (Q): C 177.092 177.092 178.260 -1.168 RESID 218 (Q): CA 57.702 57.702 58.424 -0.722 RESID 218 (Q): CB 28.273 28.273 28.231 0.042 RESID 218 (Q): H 7.808 7.808 7.566 0.242 RESID 219 (T): N 109.130 109.130 114.721 -5.591 RESID 219 (T): HA 4.180 4.180 4.065 0.115 RESID 219 (T): C 174.675 174.675 174.955 -0.280 RESID 219 (T): CA 62.634 62.634 64.735 -2.101 RESID 219 (T): CB 69.779 69.779 68.798 0.981 RESID 219 (T): H 7.553 7.553 7.408 0.145 RESID 220 (L): N 121.510 121.510 122.281 -0.771 RESID 220 (L): HA 4.133 4.133 4.527 -0.394 RESID 220 (L): C 176.562 176.562 176.269 0.293 RESID 220 (L): CA 54.529 54.529 54.059 0.470 RESID 220 (L): CB 41.418 41.418 40.735 0.683 RESID 220 (L): H 6.886 6.886 7.828 -0.942 N HA C CA CB H RESID 83 (S): -2.352 -0.250 -1.424 0.831 -0.019 -1.005 RESID 84 (K): -3.385 ----- 0.528 -0.786 2.269 -0.694 RESID 85 (D): 1.212 ----- ----- ----- ----- -0.002 RESID 86 (Y): -6.685 -0.264 ----- -0.503 0.412 -0.082 RESID 87 (D): -3.674 0.071 0.749 2.553 0.507 0.066 RESID 88 (V): -1.266 -0.168 -1.505 -0.140 0.652 0.631 RESID 89 (C): 0.873 -0.150 1.960 -0.296 -2.044 0.087 RESID 90 (V): 2.697 -0.067 -0.831 1.847 0.139 0.577 RESID 91 (C): 0.564 0.307 -1.143 -0.203 3.125 0.647 RESID 92 (H): 1.996 0.619 -0.240 -0.711 3.077 0.757 RESID 93 (S): 4.751 ----- ----- 1.288 0.540 1.765 RESID 94 (E): ----- 0.081 0.603 1.880 0.179 ----- RESID 95 (E): -2.295 0.063 0.099 -0.040 1.208 0.655 RESID 96 (D): -0.334 0.233 -2.293 -0.194 1.616 -0.118 RESID 97 (L): 0.126 -0.921 -0.755 0.414 0.546 -0.309 RESID 98 (V): -1.855 -0.391 0.166 1.255 0.016 0.352 RESID 99 (A): -0.287 0.124 0.293 -0.084 0.298 0.012 RESID 100 (A): -1.260 0.473 -0.190 0.198 0.927 -0.173 RESID 101 (Q): 1.332 -0.219 1.805 -0.169 -0.252 0.783 RESID 102 (D): 3.320 0.006 1.346 0.388 -1.365 1.207 RESID 103 (L): 3.296 -0.979 -1.065 0.232 -2.085 0.578 RESID 104 (V): 1.624 -0.502 -0.110 2.225 -0.378 0.392 RESID 105 (S): -0.761 -0.101 2.115 1.161 -0.149 0.668 RESID 106 (Y): 4.349 -0.136 0.129 -0.612 0.198 0.835 RESID 107 (L): 1.450 -0.490 0.088 0.052 -0.587 0.888 RESID 108 (E): -1.121 0.408 0.765 0.389 0.336 -0.030 RESID 109 (G): -1.143 ----- 0.539 0.499 ----- 0.251 RESID 111 (T): ----- -0.356 ----- 1.563 0.155 ----- RESID 112 (A): ----- 0.047 -0.566 -0.092 0.203 ----- RESID 113 (S): 2.379 0.002 1.239 -0.277 0.525 -0.230 RESID 114 (L): -1.248 -0.480 -0.492 -0.030 -2.060 -0.962 RESID 115 (R): 0.378 0.275 1.644 -0.726 -1.352 0.991 RESID 116 (A): 4.841 1.101 -2.351 -0.722 3.540 1.511 RESID 117 (F): -1.228 -0.221 -0.530 -0.438 -0.249 -0.194 RESID 118 (L): 5.492 ----- -0.297 -0.654 -4.032 -0.052 RESID 119 (Q): ----- ----- ----- 2.084 ----- ----- RESID 120 (L): 5.349 -0.160 -1.052 -0.669 -0.347 0.515 RESID 121 (R): -2.216 -0.753 0.541 -0.423 -1.281 -0.127 RESID 122 (D): 1.990 -0.327 ----- 0.354 -1.367 -1.127 RESID 123 (A): -2.599 -0.055 0.338 -0.361 -0.056 -0.358 RESID 124 (T): -1.988 -0.152 -1.236 2.033 -0.916 0.209 RESID 128 (A): ----- 0.125 0.620 -1.054 2.164 ----- RESID 129 (I): 7.033 -0.283 1.222 0.973 -0.959 0.395 RESID 130 (V): 4.270 -0.118 0.000 0.070 0.402 -0.029 RESID 136 (A): ----- 0.048 ----- -0.105 0.588 ----- RESID 137 (L): 1.968 ----- ----- ----- -0.492 0.241 RESID 139 (S): ----- 0.211 -1.972 -1.250 1.030 ----- RESID 140 (S): -2.487 0.965 0.720 -2.999 2.280 0.098 RESID 141 (H): 3.687 -0.212 0.309 1.369 0.764 -0.946 RESID 142 (C): -2.586 -0.275 1.319 -0.136 -0.348 0.266 RESID 143 (R): 3.743 0.151 -0.379 -0.155 -1.575 0.078 RESID 144 (V): 1.069 0.720 0.895 -2.556 2.042 0.600 RESID 145 (L): -3.905 -0.175 -2.439 -0.833 -1.684 -0.406 RESID 146 (L): 4.725 -0.316 -2.550 -0.405 -0.216 0.403 RESID 147 (I): 11.069 -1.642 -2.619 4.448 -5.373 1.372 RESID 148 (T): 7.614 ----- 0.289 -0.288 -0.172 -1.213 RESID 149 (P): ----- -0.055 1.254 1.092 0.081 ----- RESID 150 (G): -1.819 ----- 1.481 1.625 ----- -0.074 RESID 151 (F): 5.312 -0.134 -1.110 2.220 0.932 0.254 RESID 152 (L): -5.722 -0.285 0.941 -0.024 -0.356 -0.224 RESID 153 (Q): -1.514 0.235 -1.264 -1.633 1.256 -0.655 RESID 154 (D): 1.184 0.336 -2.030 -3.536 1.504 -0.070 RESID 155 (P): ----- -0.416 0.866 -0.063 0.121 ----- RESID 156 (W): -0.822 -0.138 0.561 0.947 -0.055 -0.023 RESID 157 (C): 2.523 1.499 -0.417 0.231 -1.823 -0.714 RESID 158 (K): -2.875 -0.442 0.562 1.831 -0.033 0.568 RESID 159 (Y): 3.085 -0.195 -0.105 0.398 -0.962 -0.521 RESID 160 (Q): 1.172 -0.632 1.149 0.267 -1.656 -0.216 RESID 161 (M): 0.439 -0.700 -1.108 1.598 1.206 -0.136 RESID 162 (L): 0.546 -0.058 2.531 0.433 -0.112 0.840 RESID 163 (Q): 0.569 -0.383 0.197 0.198 0.383 0.162 RESID 164 (A): -1.114 -0.234 0.673 0.444 -0.186 -0.059 RESID 165 (L): -2.598 0.046 -0.687 -1.451 -1.059 0.381 RESID 166 (T): 1.638 -0.052 -0.977 -0.852 -0.474 -0.713 RESID 167 (E): -1.320 -0.111 0.903 0.857 1.593 -0.152 RESID 168 (A): 1.808 -0.281 -1.183 1.345 -1.124 0.123 RESID 170 (G): ----- ----- ----- 0.454 ----- ----- RESID 171 (A): -1.096 -0.122 0.005 -0.149 -0.009 -0.292 RESID 172 (E): 0.861 0.037 0.495 0.412 1.131 0.330 RESID 173 (G): -2.931 ----- -1.033 0.750 ----- -0.351 RESID 174 (C): -2.781 -0.321 -0.066 0.911 -1.465 -0.702 RESID 175 (T): 9.317 -0.251 -0.006 2.498 -2.345 0.492 RESID 176 (I): 12.188 -0.305 -0.703 0.576 2.771 1.305 RESID 177 (P): ----- 0.048 -2.292 -0.694 -0.655 ----- RESID 178 (L): 1.825 0.323 -1.654 0.028 1.627 0.986 RESID 179 (L): 1.177 -0.035 0.097 -0.671 -4.195 0.485 RESID 180 (S): 0.362 ----- -0.737 -0.001 -1.516 0.029 RESID 181 (G): ----- ----- -0.184 0.969 ----- ----- RESID 182 (L): -2.213 -0.320 -0.146 -0.493 1.591 -0.291 RESID 185 (A): ----- -0.569 0.735 1.155 0.733 ----- RESID 186 (A): -3.251 0.025 -0.783 -1.374 0.734 -0.161 RESID 187 (Y): 0.805 -0.068 0.161 -2.542 -2.102 -0.852 RESID 189 (P): ----- -0.187 -0.005 -0.635 -0.257 ----- RESID 190 (E): 0.000 -0.370 -0.735 0.816 -0.355 0.802 RESID 191 (L): -1.749 -0.388 ----- 0.484 0.131 -0.165 RESID 197 (V): ----- ----- ----- ----- -4.092 ----- RESID 198 (D): ----- 0.157 -0.446 -1.849 -0.658 ----- RESID 199 (G): 6.997 ----- 0.334 1.447 ----- 0.063 RESID 200 (R): -2.274 ----- 0.317 0.395 0.808 0.022 RESID 203 (D): ----- 0.322 0.419 -0.813 -0.742 ----- RESID 204 (G): 0.776 ----- -0.848 1.317 ----- -0.395 RESID 205 (G): -5.238 ----- 0.692 -0.958 ----- -0.411 RESID 206 (F): 2.469 ----- 0.073 -0.392 -4.850 0.059 RESID 207 (R): ----- 0.166 ----- 1.880 -0.260 ----- RESID 208 (Q): -0.459 -0.073 2.123 0.603 1.434 -0.125 RESID 209 (V): 6.561 -0.175 -0.934 1.632 0.009 0.865 RESID 210 (K): 1.042 -0.533 -0.599 1.686 -0.229 0.021 RESID 211 (E): -1.684 -0.199 0.440 0.774 0.099 1.082 RESID 212 (A): 0.642 -0.113 0.571 0.177 -0.053 0.467 RESID 213 (V): 3.048 -0.046 0.684 1.079 0.125 0.869 RESID 214 (M): -1.148 -0.288 0.977 0.252 -1.239 0.937 RESID 215 (R): 1.150 -0.153 0.518 1.855 0.917 0.361 RESID 216 (Y): -1.538 -0.217 2.797 1.461 -0.380 -0.042 RESID 217 (L): 1.320 0.011 0.844 1.035 0.036 0.989 RESID 218 (Q): -1.328 0.056 -1.168 -0.722 0.042 0.242 RESID 219 (T): -5.591 0.115 -0.280 -2.101 0.981 0.145 RESID 220 (L): -0.771 -0.394 0.293 0.470 0.683 -0.942 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 99 Average Difference: -0.662 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 115 Average Difference: 0.083 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 106 Average Difference: 0.042 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 115 Average Difference: -0.231 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 108 Average Difference: 0.133 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 99 Average Difference: -0.145 +/- 0.602 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.023 -0.220 RESID 82 (W): C 175.458 175.458 175.864 -0.406 RESID 82 (W): CA 55.726 55.726 56.718 -0.992 RESID 82 (W): CB 28.292 28.292 30.287 -1.995 RESID 83 (S): N 115.142 115.142 118.553 -3.411 RESID 83 (S): HA 4.341 4.341 4.400 -0.059 RESID 83 (S): C 173.515 173.515 174.657 -1.142 RESID 83 (S): CA 60.090 60.090 58.792 1.298 RESID 83 (S): CB 63.720 63.720 63.725 -0.005 RESID 83 (S): H 7.703 7.703 8.651 -0.948 RESID 84 (K): N 117.459 117.459 121.611 -4.152 RESID 84 (K): C 175.682 175.682 176.143 -0.461 RESID 84 (K): CA 54.556 54.556 56.705 -2.149 RESID 84 (K): CB 35.909 35.909 33.214 2.695 RESID 84 (K): H 7.051 7.051 7.711 -0.660 RESID 85 (D): N 120.354 120.354 119.355 0.999 RESID 85 (D): H 8.430 8.430 8.630 -0.200 RESID 86 (Y): N 111.899 111.899 117.434 -5.535 RESID 86 (Y): HA 4.625 4.625 4.838 -0.213 RESID 86 (Y): CA 56.601 56.601 57.223 -0.622 RESID 86 (Y): CB 41.643 41.643 40.716 0.927 RESID 86 (Y): H 7.789 7.789 7.830 -0.041 RESID 87 (D): N 118.283 118.283 121.141 -2.858 RESID 87 (D): HA 5.108 5.108 5.069 0.039 RESID 87 (D): C 176.004 176.004 175.486 0.518 RESID 87 (D): CA 57.287 57.287 54.632 2.655 RESID 87 (D): CB 44.463 44.463 44.580 -0.117 RESID 87 (D): H 9.478 9.478 9.338 0.140 RESID 88 (V): N 116.247 116.247 118.104 -1.857 RESID 88 (V): HA 4.794 4.794 4.781 0.013 RESID 88 (V): C 172.171 172.171 173.129 -0.958 RESID 88 (V): CA 60.265 60.265 60.758 -0.493 RESID 88 (V): CB 36.044 36.044 35.912 0.132 RESID 88 (V): H 8.396 8.396 7.709 0.687 RESID 89 (C): N 125.782 125.782 124.774 1.008 RESID 89 (C): HA 4.498 4.498 4.601 -0.103 RESID 89 (C): C 174.512 174.512 172.179 2.333 RESID 89 (C): CA 55.754 55.754 55.513 0.241 RESID 89 (C): CB 28.721 28.721 30.926 -2.205 RESID 89 (C): H 8.214 8.214 8.175 0.039 RESID 90 (V): N 129.031 129.031 126.589 2.442 RESID 90 (V): HA 4.535 4.535 4.788 -0.253 RESID 90 (V): C 173.477 173.477 174.160 -0.683 RESID 90 (V): CA 61.937 61.937 59.683 2.254 RESID 90 (V): CB 32.952 32.952 33.602 -0.650 RESID 90 (V): H 8.779 8.779 8.559 0.220 RESID 91 (C): N 130.380 130.380 130.271 0.109 RESID 91 (C): HA 4.950 4.950 4.693 0.257 RESID 91 (C): C 172.763 172.763 173.457 -0.694 RESID 91 (C): CA 58.151 58.151 58.914 -0.763 RESID 91 (C): CB 28.404 28.404 26.972 1.432 RESID 91 (C): H 9.138 9.138 8.384 0.754 RESID 92 (H): N 125.262 125.262 123.069 2.193 RESID 92 (H): HA 5.514 5.514 4.894 0.620 RESID 92 (H): C 173.125 173.125 173.139 -0.014 RESID 92 (H): CA 53.678 53.678 54.607 -0.929 RESID 92 (H): CB 34.880 34.880 31.138 3.742 RESID 92 (H): H 8.985 8.985 8.435 0.550 RESID 93 (S): N 118.636 118.636 114.743 3.893 RESID 93 (S): CA 58.312 58.312 57.435 0.877 RESID 93 (S): CB 64.958 64.958 64.478 0.480 RESID 93 (S): H 10.453 10.453 8.589 1.864 RESID 94 (E): HA 4.025 4.025 3.899 0.126 RESID 94 (E): C 178.683 178.683 177.715 0.968 RESID 94 (E): CA 60.451 60.451 58.773 1.679 RESID 94 (E): CB 29.496 29.496 28.999 0.497 RESID 95 (E): N 117.324 117.324 118.389 -1.065 RESID 95 (E): HA 4.230 4.230 4.200 0.030 RESID 95 (E): C 176.950 176.950 177.257 -0.307 RESID 95 (E): CA 57.986 57.986 58.355 -0.369 RESID 95 (E): CB 30.724 30.724 28.989 1.735 RESID 95 (E): H 8.485 8.485 8.587 -0.102 RESID 96 (D): N 118.103 118.103 119.345 -1.242 RESID 96 (D): HA 5.171 5.171 5.061 0.110 RESID 96 (D): C 174.269 174.269 176.337 -2.068 RESID 96 (D): CA 53.375 53.375 53.164 0.211 RESID 96 (D): CB 43.093 43.093 41.227 1.866 RESID 96 (D): H 7.511 7.511 7.685 -0.174 RESID 97 (L): N 120.251 120.251 120.032 0.219 RESID 97 (L): HA 3.484 3.484 4.397 -0.913 RESID 97 (L): C 176.892 176.892 177.761 -0.869 RESID 97 (L): CA 59.118 59.118 58.839 0.279 RESID 97 (L): CB 42.247 42.247 41.725 0.522 RESID 97 (L): H 7.115 7.115 7.459 -0.344 RESID 98 (V): N 117.053 117.053 118.423 -1.370 RESID 98 (V): HA 3.561 3.561 3.793 -0.232 RESID 98 (V): C 177.735 177.735 177.616 0.119 RESID 98 (V): CA 67.042 67.042 65.376 1.666 RESID 98 (V): CB 30.891 30.891 31.361 -0.470 RESID 98 (V): H 8.289 8.289 8.009 0.280 RESID 99 (A): N 122.277 122.277 122.628 -0.351 RESID 99 (A): HA 4.212 4.212 4.078 0.134 RESID 99 (A): C 179.621 179.621 179.181 0.440 RESID 99 (A): CA 55.002 55.002 54.972 0.030 RESID 99 (A): CB 18.320 18.320 18.068 0.252 RESID 99 (A): H 7.724 7.724 7.789 -0.065 RESID 100 (A): N 119.565 119.565 121.210 -1.645 RESID 100 (A): HA 4.237 4.237 3.669 0.568 RESID 100 (A): C 179.256 179.256 179.067 0.189 RESID 100 (A): CA 55.235 55.235 55.164 0.071 RESID 100 (A): CB 18.565 18.565 17.826 0.739 RESID 100 (A): H 8.033 8.033 8.141 -0.108 RESID 101 (Q): N 118.001 118.001 116.846 1.155 RESID 101 (Q): HA 3.770 3.770 3.959 -0.189 RESID 101 (Q): C 179.423 179.423 177.540 1.883 RESID 101 (Q): CA 58.715 58.715 58.986 -0.271 RESID 101 (Q): CB 28.058 28.058 28.260 -0.202 RESID 101 (Q): H 8.662 8.662 7.901 0.761 RESID 102 (D): N 122.430 122.430 119.882 2.548 RESID 102 (D): HA 4.425 4.425 4.405 0.020 RESID 102 (D): C 179.197 179.197 178.188 1.009 RESID 102 (D): CA 57.397 57.397 56.671 0.726 RESID 102 (D): CB 39.585 39.585 40.630 -1.045 RESID 102 (D): H 8.732 8.732 7.539 1.193 RESID 103 (L): N 124.170 124.170 120.923 3.247 RESID 103 (L): HA 3.303 3.303 4.267 -0.964 RESID 103 (L): C 178.120 178.120 178.655 -0.535 RESID 103 (L): CA 57.766 57.766 57.393 0.373 RESID 103 (L): CB 39.593 39.593 42.136 -2.543 RESID 103 (L): H 8.131 8.131 7.502 0.629 RESID 104 (V): N 120.291 120.291 118.678 1.613 RESID 104 (V): HA 3.141 3.141 3.649 -0.508 RESID 104 (V): C 177.461 177.461 177.329 0.132 RESID 104 (V): CA 68.307 68.307 65.387 2.920 RESID 104 (V): CB 31.147 31.147 31.701 -0.554 RESID 104 (V): H 8.093 8.093 7.826 0.267 RESID 105 (S): N 114.019 114.019 115.009 -0.990 RESID 105 (S): HA 4.247 4.247 4.077 0.170 RESID 105 (S): C 177.401 177.401 176.776 0.625 RESID 105 (S): CA 61.824 61.824 61.553 0.271 RESID 105 (S): CB 62.704 62.704 62.791 -0.087 RESID 105 (S): H 8.473 8.473 7.918 0.555 RESID 106 (Y): N 123.457 123.457 120.412 3.045 RESID 106 (Y): HA 4.110 4.110 4.247 -0.137 RESID 106 (Y): C 178.447 178.447 178.709 -0.262 RESID 106 (Y): CA 60.894 60.894 61.926 -1.032 RESID 106 (Y): CB 38.912 38.912 38.298 0.614 RESID 106 (Y): H 8.301 8.301 7.473 0.828 RESID 107 (L): N 119.240 119.240 119.104 0.136 RESID 107 (L): HA 3.705 3.705 4.236 -0.531 RESID 107 (L): C 179.123 179.123 179.404 -0.281 RESID 107 (L): CA 57.949 57.949 56.029 1.920 RESID 107 (L): CB 40.696 40.696 40.182 0.514 RESID 107 (L): H 8.547 8.547 7.730 0.817 RESID 108 (E): N 119.005 119.005 119.685 -0.680 RESID 108 (E): HA 4.585 4.585 4.060 0.525 RESID 108 (E): C 178.348 178.348 178.766 -0.418 RESID 108 (E): CA 58.654 58.654 59.491 -0.837 RESID 108 (E): CB 30.190 30.190 29.122 1.068 RESID 108 (E): H 8.576 8.576 8.561 0.015 RESID 109 (G): N 105.353 105.353 105.318 0.035 RESID 109 (G): C 174.390 174.390 175.425 -1.035 RESID 109 (G): CA 45.229 45.229 46.282 -1.053 RESID 109 (G): H 7.726 7.726 7.669 0.057 RESID 111 (T): HA 4.114 4.114 4.150 -0.036 RESID 111 (T): CA 64.024 64.024 65.218 -1.194 RESID 111 (T): CB 68.900 68.900 68.838 0.062 RESID 112 (A): HA 4.294 4.294 4.113 0.181 RESID 112 (A): C 176.614 176.614 178.834 -2.220 RESID 112 (A): CA 52.678 52.678 54.564 -1.886 RESID 112 (A): CB 18.862 18.862 18.536 0.326 RESID 113 (S): N 113.402 113.402 109.939 3.463 RESID 113 (S): HA 4.073 4.073 4.570 -0.497 RESID 113 (S): C 174.486 174.486 174.167 0.319 RESID 113 (S): CA 58.596 58.596 58.440 0.156 RESID 113 (S): CB 62.203 62.203 65.264 -3.061 RESID 113 (S): H 8.107 8.107 7.641 0.467 RESID 114 (L): N 119.004 119.004 124.453 -5.449 RESID 114 (L): HA 4.115 4.115 4.323 -0.208 RESID 114 (L): C 175.657 175.657 175.415 0.242 RESID 114 (L): CA 54.419 54.419 55.420 -1.001 RESID 114 (L): CB 43.183 43.183 42.080 1.103 RESID 114 (L): H 7.184 7.184 7.721 -0.537 RESID 115 (R): N 122.105 122.105 124.482 -2.377 RESID 115 (R): HA 4.898 4.898 4.627 0.271 RESID 115 (R): C 176.534 176.534 174.043 2.491 RESID 115 (R): CA 54.453 54.453 55.514 -1.061 RESID 115 (R): CB 29.988 29.988 33.364 -3.376 RESID 115 (R): H 9.724 9.724 8.007 1.717 RESID 116 (A): N 131.894 131.894 127.782 4.112 RESID 116 (A): HA 6.227 6.227 5.255 0.972 RESID 116 (A): C 174.376 174.376 176.421 -2.045 RESID 116 (A): CA 50.044 50.044 50.290 -0.246 RESID 116 (A): CB 24.421 24.421 21.450 2.971 RESID 116 (A): H 9.955 9.955 8.344 1.611 RESID 117 (F): N 116.116 116.116 116.590 -0.474 RESID 117 (F): HA 4.766 4.766 5.021 -0.255 RESID 117 (F): C 172.358 172.358 173.003 -0.645 RESID 117 (F): CA 55.508 55.508 56.094 -0.586 RESID 117 (F): CB 41.139 41.139 40.982 0.157 RESID 117 (F): H 8.078 8.078 8.246 -0.168 RESID 118 (L): N 120.827 120.827 116.049 4.778 RESID 118 (L): C 175.450 175.450 176.173 -0.723 RESID 118 (L): CA 53.237 53.237 54.282 -1.045 RESID 118 (L): CB 40.511 40.511 45.458 -4.947 RESID 118 (L): H 8.249 8.249 8.270 -0.021 RESID 119 (Q): CA 57.033 57.033 54.887 2.146 RESID 120 (L): N 129.555 129.555 124.155 5.400 RESID 120 (L): HA 4.252 4.252 4.369 -0.117 RESID 120 (L): C 176.783 176.783 177.636 -0.853 RESID 120 (L): CA 54.391 54.391 54.908 -0.517 RESID 120 (L): CB 42.611 42.611 42.929 -0.318 RESID 120 (L): H 8.887 8.887 8.435 0.452 RESID 121 (R): N 122.844 122.844 123.857 -1.013 RESID 121 (R): HA 3.447 3.447 4.229 -0.782 RESID 121 (R): C 175.707 175.707 175.778 -0.071 RESID 121 (R): CA 55.792 55.792 56.122 -0.330 RESID 121 (R): CB 29.488 29.488 30.595 -1.107 RESID 121 (R): H 8.189 8.189 8.548 -0.359 RESID 122 (D): N 121.253 121.253 119.482 1.771 RESID 122 (D): HA 4.420 4.420 4.715 -0.295 RESID 122 (D): CA 53.749 53.749 53.865 -0.116 RESID 122 (D): CB 41.493 41.493 41.290 0.203 RESID 122 (D): H 7.347 7.347 8.519 -1.172 RESID 123 (A): N 124.178 124.178 127.941 -3.763 RESID 123 (A): HA 4.295 4.295 4.630 -0.335 RESID 123 (A): C 177.581 177.581 176.978 0.603 RESID 123 (A): CA 52.257 52.257 51.315 0.942 RESID 123 (A): CB 19.436 19.436 20.494 -1.058 RESID 123 (A): H 8.132 8.132 8.399 -0.267 RESID 124 (T): N 115.749 115.749 117.530 -1.781 RESID 124 (T): HA 4.458 4.458 4.806 -0.348 RESID 124 (T): C 173.228 173.228 173.875 -0.647 RESID 124 (T): CA 60.060 60.060 58.449 1.611 RESID 124 (T): CB 69.431 69.431 69.403 0.028 RESID 124 (T): H 8.215 8.215 8.326 -0.111 RESID 128 (A): HA 4.232 4.232 4.291 -0.059 RESID 128 (A): C 177.493 177.493 178.338 -0.845 RESID 128 (A): CA 52.299 52.299 52.437 -0.138 RESID 128 (A): CB 19.270 19.270 19.325 -0.055 RESID 129 (I): N 119.862 119.862 117.884 1.978 RESID 129 (I): HA 4.064 4.064 4.358 -0.294 RESID 129 (I): C 176.394 176.394 175.932 0.462 RESID 129 (I): CA 61.118 61.118 60.920 0.197 RESID 129 (I): CB 38.250 38.250 39.111 -0.861 RESID 129 (I): H 8.082 8.082 7.981 0.101 RESID 130 (V): N 123.792 123.792 120.803 2.989 RESID 130 (V): HA 4.074 4.074 4.193 -0.119 RESID 130 (V): C 175.993 175.993 175.799 0.194 RESID 130 (V): CA 62.289 62.289 62.221 0.068 RESID 130 (V): CB 32.667 32.667 32.363 0.304 RESID 130 (V): H 8.131 8.131 8.351 -0.220 RESID 136 (A): HA 4.167 4.167 4.247 -0.080 RESID 136 (A): CA 54.496 54.496 54.883 -0.387 RESID 136 (A): CB 18.948 18.948 18.924 0.024 RESID 137 (L): N 119.739 119.739 116.106 3.633 RESID 137 (L): CB 41.563 41.563 41.085 0.478 RESID 137 (L): H 8.370 8.370 8.302 0.068 RESID 139 (S): HA 4.585 4.585 4.580 0.005 RESID 139 (S): C 172.668 172.668 172.648 0.020 RESID 139 (S): CA 58.298 58.298 58.135 0.163 RESID 139 (S): CB 64.540 64.540 62.789 1.751 RESID 140 (S): N 112.587 112.587 115.243 -2.656 RESID 140 (S): HA 5.345 5.345 4.879 0.466 RESID 140 (S): C 174.766 174.766 174.430 0.336 RESID 140 (S): CA 55.766 55.766 56.688 -0.922 RESID 140 (S): CB 66.394 66.394 66.219 0.175 RESID 140 (S): H 7.456 7.456 7.282 0.174 RESID 141 (H): N 121.856 121.856 120.125 1.731 RESID 141 (H): HA 4.506 4.506 4.637 -0.131 RESID 141 (H): C 175.640 175.640 174.775 0.865 RESID 141 (H): CA 60.274 60.274 57.874 2.400 RESID 141 (H): CB 32.429 32.429 31.348 1.081 RESID 141 (H): H 7.473 7.473 8.635 -1.162 RESID 142 (C): N 110.991 110.991 116.456 -5.465 RESID 142 (C): HA 5.275 5.275 4.258 1.017 RESID 142 (C): C 174.362 174.362 172.349 2.013 RESID 142 (C): CA 56.113 56.113 57.712 -1.599 RESID 142 (C): CB 31.385 31.385 29.258 2.127 RESID 142 (C): H 7.804 7.804 7.363 0.441 RESID 143 (R): N 123.094 123.094 125.056 -1.962 RESID 143 (R): HA 5.174 5.174 5.033 0.141 RESID 143 (R): C 174.735 174.735 174.460 0.275 RESID 143 (R): CA 54.391 54.391 54.307 0.084 RESID 143 (R): CB 33.087 33.087 33.373 -0.286 RESID 143 (R): H 8.869 8.869 8.128 0.741 RESID 144 (V): N 124.468 124.468 124.790 -0.322 RESID 144 (V): HA 4.859 4.859 4.183 0.676 RESID 144 (V): C 175.013 175.013 174.466 0.547 RESID 144 (V): CA 59.762 59.762 60.963 -1.201 RESID 144 (V): CB 34.531 34.531 31.645 2.886 RESID 144 (V): H 8.834 8.834 8.099 0.735 RESID 145 (L): N 125.706 125.706 129.375 -3.669 RESID 145 (L): HA 4.679 4.679 4.990 -0.311 RESID 145 (L): C 173.219 173.219 175.281 -2.062 RESID 145 (L): CA 52.957 52.957 53.378 -0.421 RESID 145 (L): CB 42.374 42.374 45.066 -2.692 RESID 145 (L): H 7.606 7.606 7.891 -0.285 RESID 146 (L): N 128.106 128.106 122.053 6.053 RESID 146 (L): HA 4.516 4.516 4.828 -0.312 RESID 146 (L): C 172.850 172.850 175.088 -2.238 RESID 146 (L): CA 53.971 53.971 54.363 -0.392 RESID 146 (L): CB 40.883 40.883 42.871 -1.988 RESID 146 (L): H 8.387 8.387 7.880 0.507 RESID 147 (I): N 127.527 127.527 115.953 11.574 RESID 147 (I): HA 3.020 3.020 4.628 -1.608 RESID 147 (I): C 172.132 172.132 174.399 -2.267 RESID 147 (I): CA 63.327 63.327 60.015 3.312 RESID 147 (I): CB 35.498 35.498 40.903 -5.405 RESID 147 (I): H 8.814 8.814 7.720 1.094 RESID 148 (T): N 118.762 118.762 112.118 6.644 RESID 148 (T): C 174.584 174.584 174.201 0.383 RESID 148 (T): CA 58.211 58.211 58.739 -0.528 RESID 148 (T): CB 69.535 69.535 70.145 -0.610 RESID 148 (T): H 6.912 6.912 8.356 -1.444 RESID 149 (P): HA 4.208 4.208 4.399 -0.191 RESID 149 (P): C 179.695 179.695 178.296 1.399 RESID 149 (P): CA 66.025 66.025 64.796 1.229 RESID 149 (P): CB 31.559 31.559 31.652 -0.093 RESID 150 (G): N 105.134 105.134 105.987 -0.853 RESID 150 (G): C 176.935 176.935 175.734 1.201 RESID 150 (G): CA 46.918 46.918 45.512 1.406 RESID 150 (G): H 8.405 8.405 7.820 0.585 RESID 151 (F): N 124.888 124.888 120.577 4.311 RESID 151 (F): HA 4.240 4.240 4.403 -0.163 RESID 151 (F): C 176.815 176.815 177.774 -0.959 RESID 151 (F): CA 61.221 61.221 60.087 1.134 RESID 151 (F): CB 40.348 40.348 39.634 0.714 RESID 151 (F): H 8.308 8.308 8.324 -0.016 RESID 152 (L): N 112.498 112.498 117.525 -5.027 RESID 152 (L): HA 4.011 4.011 4.263 -0.252 RESID 152 (L): C 177.698 177.698 177.116 0.582 RESID 152 (L): CA 56.477 56.477 55.907 0.570 RESID 152 (L): CB 41.368 41.368 41.759 -0.391 RESID 152 (L): H 7.641 7.641 7.866 -0.225 RESID 153 (Q): N 114.736 114.736 116.271 -1.535 RESID 153 (Q): HA 4.322 4.322 4.103 0.219 RESID 153 (Q): C 174.854 174.854 176.016 -1.162 RESID 153 (Q): CA 55.196 55.196 56.896 -1.700 RESID 153 (Q): CB 29.661 29.661 28.560 1.101 RESID 153 (Q): H 7.250 7.250 7.953 -0.703 RESID 154 (D): N 123.331 123.331 122.289 1.042 RESID 154 (D): HA 5.113 5.113 4.748 0.365 RESID 154 (D): C 174.343 174.343 176.460 -2.117 RESID 154 (D): CA 50.752 50.752 53.734 -2.982 RESID 154 (D): CB 43.223 43.223 41.228 1.995 RESID 154 (D): H 7.402 7.402 7.496 -0.094 RESID 155 (P): HA 4.105 4.105 4.517 -0.412 RESID 155 (P): C 179.251 179.251 178.620 0.631 RESID 155 (P): CA 65.219 65.219 65.642 -0.423 RESID 155 (P): CB 32.301 32.301 32.157 0.144 RESID 156 (W): N 120.289 120.289 121.516 -1.227 RESID 156 (W): HA 4.238 4.238 4.381 -0.143 RESID 156 (W): C 178.474 178.474 177.781 0.693 RESID 156 (W): CA 62.196 62.196 61.931 0.265 RESID 156 (W): CB 28.856 28.856 29.352 -0.496 RESID 156 (W): H 8.264 8.264 8.317 -0.053 RESID 157 (C): N 120.377 120.377 118.007 2.370 RESID 157 (C): HA 5.470 5.470 4.086 1.384 RESID 157 (C): C 176.357 176.357 176.842 -0.485 RESID 157 (C): CA 63.840 63.840 63.137 0.703 RESID 157 (C): CB 25.771 25.771 27.128 -1.357 RESID 157 (C): H 7.722 7.722 8.409 -0.687 RESID 158 (K): N 118.119 118.119 121.395 -3.276 RESID 158 (K): HA 3.566 3.566 4.030 -0.464 RESID 158 (K): C 178.199 178.199 177.921 0.278 RESID 158 (K): CA 60.366 60.366 58.631 1.735 RESID 158 (K): CB 31.575 31.575 31.571 0.004 RESID 158 (K): H 8.218 8.218 7.688 0.530 RESID 159 (Y): N 119.640 119.640 116.703 2.937 RESID 159 (Y): HA 4.029 4.029 4.193 -0.164 RESID 159 (Y): C 177.653 177.653 179.118 -1.465 RESID 159 (Y): CA 61.453 61.453 61.133 0.320 RESID 159 (Y): CB 37.566 37.566 38.749 -1.183 RESID 159 (Y): H 7.653 7.653 8.241 -0.588 RESID 160 (Q): N 117.679 117.679 120.007 -2.328 RESID 160 (Q): HA 3.365 3.365 3.912 -0.547 RESID 160 (Q): C 179.001 179.001 177.630 1.371 RESID 160 (Q): CA 57.662 57.662 58.183 -0.521 RESID 160 (Q): CB 27.700 27.700 28.717 -1.017 RESID 160 (Q): H 7.681 7.681 8.180 -0.499 RESID 161 (M): N 118.199 118.199 117.727 0.472 RESID 161 (M): HA 3.694 3.694 4.455 -0.761 RESID 161 (M): C 176.401 176.401 177.149 -0.748 RESID 161 (M): CA 59.216 59.216 56.529 2.687 RESID 161 (M): CB 33.409 33.409 32.155 1.254 RESID 161 (M): H 8.180 8.180 8.263 -0.083 RESID 162 (L): N 118.957 118.957 118.739 0.218 RESID 162 (L): HA 3.837 3.837 3.940 -0.103 RESID 162 (L): C 180.283 180.283 177.987 2.296 RESID 162 (L): CA 57.917 57.917 57.877 0.040 RESID 162 (L): CB 40.995 40.995 40.304 0.691 RESID 162 (L): H 8.075 8.075 7.358 0.717 RESID 163 (Q): N 118.336 118.336 117.467 0.869 RESID 163 (Q): HA 3.705 3.705 4.117 -0.412 RESID 163 (Q): C 177.777 177.777 177.546 0.231 RESID 163 (Q): CA 58.413 58.413 58.154 0.259 RESID 163 (Q): CB 28.600 28.600 28.273 0.327 RESID 163 (Q): H 7.942 7.942 7.852 0.090 RESID 164 (A): N 119.959 119.959 120.802 -0.843 RESID 164 (A): HA 4.042 4.042 4.262 -0.220 RESID 164 (A): C 179.262 179.262 178.684 0.578 RESID 164 (A): CA 53.989 53.989 53.442 0.547 RESID 164 (A): CB 18.630 18.630 18.837 -0.207 RESID 164 (A): H 7.799 7.799 7.873 -0.074 RESID 165 (L): N 114.998 114.998 117.173 -2.175 RESID 165 (L): HA 4.236 4.236 4.243 -0.007 RESID 165 (L): C 177.607 177.607 178.462 -0.855 RESID 165 (L): CA 55.779 55.779 57.037 -1.258 RESID 165 (L): CB 41.445 41.445 42.713 -1.268 RESID 165 (L): H 7.845 7.845 7.528 0.317 RESID 166 (T): N 111.635 111.635 107.861 3.774 RESID 166 (T): HA 4.257 4.257 4.543 -0.286 RESID 166 (T): C 174.392 174.392 175.783 -1.391 RESID 166 (T): CA 62.567 62.567 62.878 -0.311 RESID 166 (T): CB 69.866 69.866 71.336 -1.470 RESID 166 (T): H 7.411 7.411 7.723 -0.312 RESID 167 (E): N 122.576 122.576 123.899 -1.323 RESID 167 (E): HA 4.154 4.154 4.333 -0.179 RESID 167 (E): C 175.948 175.948 175.078 0.870 RESID 167 (E): CA 56.784 56.784 56.002 0.782 RESID 167 (E): CB 30.233 30.233 28.526 1.707 RESID 167 (E): H 7.887 7.887 8.054 -0.167 RESID 168 (A): N 125.918 125.918 123.988 1.930 RESID 168 (A): HA 4.504 4.504 4.796 -0.292 RESID 168 (A): C 175.126 175.126 176.360 -1.234 RESID 168 (A): CA 51.062 51.062 49.785 1.277 RESID 168 (A): CB 18.100 18.100 19.215 -1.115 RESID 168 (A): H 8.298 8.298 8.207 0.091 RESID 170 (G): CA 45.244 45.244 45.110 0.134 RESID 171 (A): N 123.789 123.789 125.349 -1.560 RESID 171 (A): HA 4.321 4.321 4.516 -0.195 RESID 171 (A): C 177.454 177.454 176.990 0.464 RESID 171 (A): CA 52.252 52.252 51.902 0.350 RESID 171 (A): CB 19.509 19.509 19.696 -0.187 RESID 171 (A): H 7.976 7.976 8.210 -0.234 RESID 172 (E): N 120.476 120.476 120.803 -0.327 RESID 172 (E): HA 4.295 4.295 4.210 0.085 RESID 172 (E): C 176.722 176.722 176.957 -0.235 RESID 172 (E): CA 57.023 57.023 56.863 0.160 RESID 172 (E): CB 30.245 30.245 29.800 0.445 RESID 172 (E): H 8.496 8.496 8.218 0.278 RESID 173 (G): N 110.561 110.561 112.878 -2.317 RESID 173 (G): C 173.221 173.221 174.005 -0.784 RESID 173 (G): CA 45.197 45.197 45.490 -0.294 RESID 173 (G): H 8.224 8.224 8.957 -0.733 RESID 174 (C): N 116.706 116.706 118.482 -1.776 RESID 174 (C): HA 4.447 4.447 4.678 -0.231 RESID 174 (C): C 173.522 173.522 174.309 -0.787 RESID 174 (C): CA 58.884 58.884 58.119 0.765 RESID 174 (C): CB 28.608 28.608 29.791 -1.183 RESID 174 (C): H 7.611 7.611 7.847 -0.236 RESID 175 (T): N 123.215 123.215 118.170 5.045 RESID 175 (T): HA 4.921 4.921 5.077 -0.156 RESID 175 (T): C 173.513 173.513 173.992 -0.479 RESID 175 (T): CA 62.024 62.024 60.332 1.692 RESID 175 (T): CB 69.021 69.021 70.353 -1.332 RESID 175 (T): H 8.584 8.584 8.235 0.349 RESID 176 (I): N 127.792 127.792 121.357 6.435 RESID 176 (I): HA 4.448 4.448 4.646 -0.198 RESID 176 (I): C 172.845 172.845 173.174 -0.329 RESID 176 (I): CA 58.292 58.292 57.684 0.607 RESID 176 (I): CB 41.048 41.048 40.730 0.318 RESID 176 (I): H 9.262 9.262 8.135 1.127 RESID 177 (P): HA 4.563 4.563 4.636 -0.073 RESID 177 (P): C 173.505 173.505 175.830 -2.325 RESID 177 (P): CA 61.567 61.567 62.070 -0.503 RESID 177 (P): CB 31.603 31.603 31.996 -0.393 RESID 178 (L): N 129.143 129.143 126.087 3.056 RESID 178 (L): HA 4.905 4.905 4.628 0.277 RESID 178 (L): C 173.590 173.590 175.018 -1.428 RESID 178 (L): CA 53.464 53.464 53.624 -0.161 RESID 178 (L): CB 43.936 43.936 41.931 2.005 RESID 178 (L): H 8.946 8.946 8.506 0.440 RESID 179 (L): N 127.853 127.853 127.966 -0.113 RESID 179 (L): HA 4.721 4.721 4.868 -0.147 RESID 179 (L): C 176.082 176.082 175.710 0.372 RESID 179 (L): CA 53.465 53.465 53.994 -0.529 RESID 179 (L): CB 40.973 40.973 44.636 -3.663 RESID 179 (L): H 8.664 8.664 8.190 0.474 RESID 180 (S): N 118.766 118.766 119.560 -0.794 RESID 180 (S): C 173.905 173.905 174.749 -0.844 RESID 180 (S): CA 56.727 56.727 56.323 0.404 RESID 180 (S): CB 64.086 64.086 64.878 -0.792 RESID 180 (S): H 8.430 8.430 8.634 -0.204 RESID 181 (G): C 173.975 173.975 174.227 -0.252 RESID 181 (G): CA 46.084 46.084 45.445 0.639 RESID 182 (L): N 118.541 118.541 122.694 -4.153 RESID 182 (L): HA 4.531 4.531 4.467 0.064 RESID 182 (L): C 176.673 176.673 176.607 0.066 RESID 182 (L): CA 53.432 53.432 54.911 -1.480 RESID 182 (L): CB 45.065 45.065 42.722 2.343 RESID 182 (L): H 7.555 7.555 7.979 -0.424 RESID 185 (A): HA 3.977 3.977 4.560 -0.583 RESID 185 (A): C 177.699 177.699 176.823 0.876 RESID 185 (A): CA 53.599 53.599 52.589 1.010 RESID 185 (A): CB 18.299 18.299 17.567 0.732 RESID 186 (A): N 119.520 119.520 122.459 -2.939 RESID 186 (A): HA 4.305 4.305 4.448 -0.143 RESID 186 (A): C 176.907 176.907 176.882 0.025 RESID 186 (A): CA 51.046 51.046 52.102 -1.056 RESID 186 (A): CB 19.892 19.892 19.229 0.663 RESID 186 (A): H 7.671 7.671 7.755 -0.084 RESID 187 (Y): N 120.874 120.874 120.015 0.859 RESID 187 (Y): HA 4.247 4.247 4.502 -0.255 RESID 187 (Y): C 174.557 174.557 174.569 -0.012 RESID 187 (Y): CA 54.891 54.891 55.560 -0.669 RESID 187 (Y): CB 35.746 35.746 38.263 -2.517 RESID 187 (Y): H 7.379 7.379 7.951 -0.572 RESID 189 (P): HA 4.131 4.131 4.344 -0.213 RESID 189 (P): C 178.528 178.528 178.856 -0.328 RESID 189 (P): CA 64.545 64.545 65.165 -0.620 RESID 189 (P): CB 31.717 31.717 32.232 -0.515 RESID 190 (E): N 118.023 118.023 118.733 -0.710 RESID 190 (E): HA 3.882 3.882 4.133 -0.251 RESID 190 (E): C 177.232 177.232 177.830 -0.598 RESID 190 (E): CA 59.673 59.673 58.303 1.370 RESID 190 (E): CB 28.524 28.524 29.306 -0.782 RESID 190 (E): H 9.758 9.758 8.558 1.200 RESID 191 (L): N 115.896 115.896 119.812 -3.916 RESID 191 (L): HA 4.100 4.100 4.498 -0.398 RESID 191 (L): CA 55.026 55.026 53.891 1.135 RESID 191 (L): CB 41.311 41.311 41.564 -0.253 RESID 191 (L): H 7.354 7.354 7.756 -0.402 RESID 197 (V): CB 27.462 27.462 31.547 -4.085 RESID 198 (D): HA 4.646 4.646 4.611 0.035 RESID 198 (D): C 176.459 176.459 176.859 -0.400 RESID 198 (D): CA 53.739 53.739 55.434 -1.696 RESID 198 (D): CB 41.627 41.627 41.528 0.099 RESID 199 (G): N 115.611 115.611 105.976 9.635 RESID 199 (G): C 174.025 174.025 173.099 0.926 RESID 199 (G): CA 46.239 46.239 45.001 1.238 RESID 199 (G): H 8.716 8.716 8.551 0.165 RESID 200 (R): N 118.896 118.896 120.442 -1.546 RESID 200 (R): C 176.960 176.960 175.661 1.299 RESID 200 (R): CA 56.513 56.513 55.698 0.815 RESID 200 (R): CB 30.551 30.551 31.096 -0.545 RESID 200 (R): H 7.932 7.932 8.039 -0.107 RESID 203 (D): HA 5.018 5.018 4.474 0.544 RESID 203 (D): C 178.018 178.018 177.635 0.383 RESID 203 (D): CA 52.661 52.661 54.581 -1.920 RESID 203 (D): CB 40.582 40.582 40.100 0.482 RESID 204 (G): N 108.943 108.943 108.624 0.319 RESID 204 (G): C 174.311 174.311 174.930 -0.619 RESID 204 (G): CA 46.221 46.221 44.835 1.386 RESID 204 (G): H 7.933 7.933 7.706 0.227 RESID 205 (G): N 103.691 103.691 106.307 -2.616 RESID 205 (G): C 174.783 174.783 174.387 0.396 RESID 205 (G): CA 44.981 44.981 45.660 -0.679 RESID 205 (G): H 7.590 7.590 8.146 -0.556 RESID 206 (F): N 120.850 120.850 120.594 0.256 RESID 206 (F): C 177.316 177.316 177.089 0.227 RESID 206 (F): CA 59.111 59.111 59.452 -0.341 RESID 206 (F): CB 34.454 34.454 39.635 -5.181 RESID 206 (F): H 7.433 7.433 7.927 -0.494 RESID 207 (R): HA 4.271 4.271 3.865 0.406 RESID 207 (R): CA 60.279 60.279 57.953 2.326 RESID 207 (R): CB 29.384 29.384 29.758 -0.374 RESID 208 (Q): N 118.275 118.275 119.658 -1.383 RESID 208 (Q): HA 4.036 4.036 4.045 -0.009 RESID 208 (Q): C 180.004 180.004 177.641 2.363 RESID 208 (Q): CA 59.330 59.330 58.851 0.479 RESID 208 (Q): CB 29.516 29.516 28.286 1.230 RESID 208 (Q): H 8.320 8.320 8.603 -0.283 RESID 209 (V): N 121.258 121.258 119.370 1.888 RESID 209 (V): HA 3.528 3.528 3.602 -0.074 RESID 209 (V): C 176.536 176.536 177.016 -0.480 RESID 209 (V): CA 67.469 67.469 65.415 2.054 RESID 209 (V): CB 31.019 31.019 31.382 -0.363 RESID 209 (V): H 8.269 8.269 7.367 0.902 RESID 210 (K): N 120.470 120.470 118.588 1.882 RESID 210 (K): HA 3.503 3.503 3.963 -0.460 RESID 210 (K): C 178.066 178.066 178.570 -0.504 RESID 210 (K): CA 61.018 61.018 59.245 1.773 RESID 210 (K): CB 32.018 32.018 32.063 -0.045 RESID 210 (K): H 8.227 8.227 7.963 0.264 RESID 211 (E): N 117.072 117.072 119.072 -2.000 RESID 211 (E): HA 3.892 3.892 4.073 -0.181 RESID 211 (E): C 178.952 178.952 178.487 0.465 RESID 211 (E): CA 59.375 59.375 58.546 0.829 RESID 211 (E): CB 29.266 29.266 29.383 -0.116 RESID 211 (E): H 8.661 8.661 7.612 1.049 RESID 212 (A): N 123.215 123.215 122.220 0.995 RESID 212 (A): HA 4.007 4.007 4.153 -0.146 RESID 212 (A): C 180.717 180.717 180.055 0.662 RESID 212 (A): CA 55.289 55.289 55.040 0.249 RESID 212 (A): CB 18.026 18.026 18.386 -0.360 RESID 212 (A): H 8.037 8.037 7.591 0.446 RESID 213 (V): N 121.109 121.109 118.090 3.019 RESID 213 (V): HA 3.755 3.755 3.879 -0.124 RESID 213 (V): C 178.113 178.113 176.719 1.394 RESID 213 (V): CA 65.937 65.937 64.485 1.452 RESID 213 (V): CB 31.543 31.543 32.122 -0.579 RESID 213 (V): H 8.302 8.302 7.347 0.955 RESID 214 (M): N 117.106 117.106 116.213 0.893 RESID 214 (M): HA 4.050 4.050 4.261 -0.211 RESID 214 (M): C 179.115 179.115 177.958 1.157 RESID 214 (M): CA 58.016 58.016 58.217 -0.201 RESID 214 (M): CB 30.286 30.286 31.910 -1.624 RESID 214 (M): H 8.374 8.374 7.177 1.197 RESID 215 (R): N 119.366 119.366 117.439 1.927 RESID 215 (R): HA 3.925 3.925 4.189 -0.264 RESID 215 (R): C 178.995 178.995 177.539 1.456 RESID 215 (R): CA 59.685 59.685 58.309 1.376 RESID 215 (R): CB 29.673 29.673 29.907 -0.234 RESID 215 (R): H 8.214 8.214 7.466 0.748 RESID 216 (Y): N 119.622 119.622 119.554 0.068 RESID 216 (Y): HA 4.113 4.113 4.299 -0.186 RESID 216 (Y): C 179.316 179.316 177.479 1.837 RESID 216 (Y): CA 62.067 62.067 61.399 0.668 RESID 216 (Y): CB 38.004 38.004 39.415 -1.411 RESID 216 (Y): H 7.561 7.561 7.417 0.144 RESID 217 (L): N 119.966 119.966 118.476 1.490 RESID 217 (L): HA 3.486 3.486 4.039 -0.553 RESID 217 (L): C 179.705 179.705 179.501 0.204 RESID 217 (L): CA 57.590 57.590 57.099 0.491 RESID 217 (L): CB 40.983 40.983 40.191 0.792 RESID 217 (L): H 8.656 8.656 8.156 0.500 RESID 218 (Q): N 117.026 117.026 118.329 -1.303 RESID 218 (Q): HA 3.985 3.985 3.973 0.012 RESID 218 (Q): C 177.092 177.092 178.340 -1.248 RESID 218 (Q): CA 57.702 57.702 58.621 -0.919 RESID 218 (Q): CB 28.273 28.273 28.079 0.194 RESID 218 (Q): H 7.808 7.808 7.919 -0.111 RESID 219 (T): N 109.130 109.130 114.558 -5.428 RESID 219 (T): HA 4.180 4.180 4.130 0.050 RESID 219 (T): C 174.675 174.675 175.394 -0.719 RESID 219 (T): CA 62.634 62.634 64.635 -2.001 RESID 219 (T): CB 69.779 69.779 68.763 1.016 RESID 219 (T): H 7.553 7.553 8.036 -0.483 RESID 220 (L): N 121.510 121.510 122.612 -1.102 RESID 220 (L): HA 4.133 4.133 4.640 -0.507 RESID 220 (L): C 176.562 176.562 176.171 0.391 RESID 220 (L): CA 54.529 54.529 54.028 0.501 RESID 220 (L): CB 41.418 41.418 40.735 0.683 RESID 220 (L): H 6.886 6.886 7.950 -1.064 N HA C CA CB H RESID 83 (S): -3.411 -0.059 -1.142 1.298 -0.005 -0.948 RESID 84 (K): -4.152 ----- -0.461 -2.149 2.695 -0.660 RESID 85 (D): 0.999 ----- ----- ----- ----- -0.200 RESID 86 (Y): -5.535 -0.213 ----- -0.622 0.927 -0.041 RESID 87 (D): -2.858 0.039 0.518 2.655 -0.117 0.140 RESID 88 (V): -1.857 0.013 -0.958 -0.493 0.132 0.687 RESID 89 (C): 1.008 -0.103 2.333 0.241 -2.205 0.039 RESID 90 (V): 2.442 -0.253 -0.683 2.254 -0.650 0.220 RESID 91 (C): 0.109 0.257 -0.694 -0.763 1.432 0.754 RESID 92 (H): 2.193 0.620 -0.014 -0.929 3.742 0.550 RESID 93 (S): 3.893 ----- ----- 0.877 0.480 1.864 RESID 94 (E): ----- 0.126 0.968 1.679 0.497 ----- RESID 95 (E): -1.065 0.030 -0.307 -0.369 1.735 -0.102 RESID 96 (D): -1.242 0.110 -2.068 0.211 1.866 -0.174 RESID 97 (L): 0.219 -0.913 -0.869 0.279 0.522 -0.344 RESID 98 (V): -1.370 -0.232 0.119 1.666 -0.470 0.280 RESID 99 (A): -0.351 0.134 0.440 0.030 0.252 -0.065 RESID 100 (A): -1.645 0.568 0.189 0.071 0.739 -0.108 RESID 101 (Q): 1.155 -0.189 1.883 -0.271 -0.202 0.761 RESID 102 (D): 2.548 0.020 1.009 0.726 -1.045 1.193 RESID 103 (L): 3.247 -0.964 -0.535 0.373 -2.543 0.629 RESID 104 (V): 1.613 -0.508 0.132 2.920 -0.554 0.267 RESID 105 (S): -0.990 0.170 0.625 0.271 -0.087 0.555 RESID 106 (Y): 3.045 -0.137 -0.262 -1.032 0.614 0.828 RESID 107 (L): 0.136 -0.531 -0.281 1.920 0.514 0.817 RESID 108 (E): -0.680 0.525 -0.418 -0.837 1.068 0.015 RESID 109 (G): 0.035 ----- -1.035 -1.053 ----- 0.057 RESID 111 (T): ----- -0.036 ----- -1.194 0.062 ----- RESID 112 (A): ----- 0.181 -2.220 -1.886 0.326 ----- RESID 113 (S): 3.463 -0.497 0.319 0.156 -3.061 0.467 RESID 114 (L): -5.449 -0.208 0.242 -1.001 1.103 -0.537 RESID 115 (R): -2.377 0.271 2.491 -1.061 -3.376 1.717 RESID 116 (A): 4.112 0.972 -2.045 -0.246 2.971 1.611 RESID 117 (F): -0.474 -0.255 -0.645 -0.586 0.157 -0.168 RESID 118 (L): 4.778 ----- -0.723 -1.045 -4.947 -0.021 RESID 119 (Q): ----- ----- ----- 2.146 ----- ----- RESID 120 (L): 5.400 -0.117 -0.853 -0.517 -0.318 0.452 RESID 121 (R): -1.013 -0.782 -0.071 -0.330 -1.107 -0.359 RESID 122 (D): 1.771 -0.295 ----- -0.116 0.203 -1.172 RESID 123 (A): -3.763 -0.335 0.603 0.942 -1.058 -0.267 RESID 124 (T): -1.781 -0.348 -0.647 1.611 0.028 -0.111 RESID 128 (A): ----- -0.059 -0.845 -0.138 -0.055 ----- RESID 129 (I): 1.978 -0.294 0.462 0.197 -0.861 0.101 RESID 130 (V): 2.989 -0.119 0.194 0.068 0.304 -0.220 RESID 136 (A): ----- -0.080 ----- -0.387 0.024 ----- RESID 137 (L): 3.633 ----- ----- ----- 0.478 0.068 RESID 139 (S): ----- 0.005 0.020 0.163 1.751 ----- RESID 140 (S): -2.656 0.466 0.336 -0.922 0.175 0.174 RESID 141 (H): 1.731 -0.131 0.865 2.400 1.081 -1.162 RESID 142 (C): -5.465 1.017 2.013 -1.599 2.127 0.441 RESID 143 (R): -1.962 0.141 0.275 0.084 -0.286 0.741 RESID 144 (V): -0.322 0.676 0.547 -1.201 2.886 0.735 RESID 145 (L): -3.669 -0.311 -2.062 -0.421 -2.692 -0.285 RESID 146 (L): 6.053 -0.312 -2.238 -0.392 -1.988 0.507 RESID 147 (I): 11.574 -1.608 -2.267 3.312 -5.405 1.094 RESID 148 (T): 6.644 ----- 0.383 -0.528 -0.610 -1.444 RESID 149 (P): ----- -0.191 1.399 1.229 -0.093 ----- RESID 150 (G): -0.853 ----- 1.201 1.406 ----- 0.585 RESID 151 (F): 4.311 -0.163 -0.959 1.134 0.714 -0.016 RESID 152 (L): -5.027 -0.252 0.582 0.570 -0.391 -0.225 RESID 153 (Q): -1.535 0.219 -1.162 -1.700 1.101 -0.703 RESID 154 (D): 1.042 0.365 -2.117 -2.982 1.995 -0.094 RESID 155 (P): ----- -0.412 0.631 -0.423 0.144 ----- RESID 156 (W): -1.227 -0.143 0.693 0.265 -0.496 -0.053 RESID 157 (C): 2.370 1.384 -0.485 0.703 -1.357 -0.687 RESID 158 (K): -3.276 -0.464 0.278 1.735 0.004 0.530 RESID 159 (Y): 2.937 -0.164 -1.465 0.320 -1.183 -0.588 RESID 160 (Q): -2.328 -0.547 1.371 -0.521 -1.017 -0.499 RESID 161 (M): 0.472 -0.761 -0.748 2.687 1.254 -0.083 RESID 162 (L): 0.218 -0.103 2.296 0.040 0.691 0.717 RESID 163 (Q): 0.869 -0.412 0.231 0.259 0.327 0.090 RESID 164 (A): -0.843 -0.220 0.578 0.547 -0.207 -0.074 RESID 165 (L): -2.175 -0.007 -0.855 -1.258 -1.268 0.317 RESID 166 (T): 3.774 -0.286 -1.391 -0.311 -1.470 -0.312 RESID 167 (E): -1.323 -0.179 0.870 0.782 1.707 -0.167 RESID 168 (A): 1.930 -0.292 -1.234 1.277 -1.115 0.091 RESID 170 (G): ----- ----- ----- 0.134 ----- ----- RESID 171 (A): -1.560 -0.195 0.464 0.350 -0.187 -0.234 RESID 172 (E): -0.327 0.085 -0.235 0.160 0.445 0.278 RESID 173 (G): -2.317 ----- -0.784 -0.294 ----- -0.733 RESID 174 (C): -1.776 -0.231 -0.787 0.765 -1.183 -0.236 RESID 175 (T): 5.045 -0.156 -0.479 1.692 -1.332 0.349 RESID 176 (I): 6.435 -0.198 -0.329 0.607 0.318 1.127 RESID 177 (P): ----- -0.073 -2.325 -0.503 -0.393 ----- RESID 178 (L): 3.056 0.277 -1.428 -0.161 2.005 0.440 RESID 179 (L): -0.113 -0.147 0.372 -0.529 -3.663 0.474 RESID 180 (S): -0.794 ----- -0.844 0.404 -0.792 -0.204 RESID 181 (G): ----- ----- -0.252 0.639 ----- ----- RESID 182 (L): -4.153 0.064 0.066 -1.480 2.343 -0.424 RESID 185 (A): ----- -0.583 0.876 1.010 0.732 ----- RESID 186 (A): -2.939 -0.143 0.025 -1.056 0.663 -0.084 RESID 187 (Y): 0.859 -0.255 -0.012 -0.669 -2.517 -0.572 RESID 189 (P): ----- -0.213 -0.328 -0.620 -0.515 ----- RESID 190 (E): -0.710 -0.251 -0.598 1.370 -0.782 1.200 RESID 191 (L): -3.916 -0.398 ----- 1.135 -0.253 -0.402 RESID 197 (V): ----- ----- ----- ----- -4.085 ----- RESID 198 (D): ----- 0.035 -0.400 -1.696 0.099 ----- RESID 199 (G): 9.635 ----- 0.926 1.238 ----- 0.165 RESID 200 (R): -1.546 ----- 1.299 0.815 -0.545 -0.107 RESID 203 (D): ----- 0.544 0.383 -1.920 0.482 ----- RESID 204 (G): 0.319 ----- -0.619 1.386 ----- 0.227 RESID 205 (G): -2.616 ----- 0.396 -0.679 ----- -0.556 RESID 206 (F): 0.256 ----- 0.227 -0.341 -5.181 -0.494 RESID 207 (R): ----- 0.406 ----- 2.326 -0.374 ----- RESID 208 (Q): -1.383 -0.009 2.363 0.479 1.230 -0.283 RESID 209 (V): 1.888 -0.074 -0.480 2.054 -0.363 0.902 RESID 210 (K): 1.882 -0.460 -0.504 1.773 -0.045 0.264 RESID 211 (E): -2.000 -0.181 0.465 0.829 -0.116 1.049 RESID 212 (A): 0.995 -0.146 0.662 0.249 -0.360 0.446 RESID 213 (V): 3.019 -0.124 1.394 1.452 -0.579 0.955 RESID 214 (M): 0.893 -0.211 1.157 -0.201 -1.624 1.197 RESID 215 (R): 1.927 -0.264 1.456 1.376 -0.234 0.748 RESID 216 (Y): 0.068 -0.186 1.837 0.668 -1.411 0.144 RESID 217 (L): 1.490 -0.553 0.204 0.491 0.792 0.500 RESID 218 (Q): -1.303 0.012 -1.248 -0.919 0.194 -0.111 RESID 219 (T): -5.428 0.050 -0.719 -2.001 1.016 -0.483 RESID 220 (L): -1.102 -0.507 0.391 0.501 0.683 -1.064 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 99 Average Difference: -0.261 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 115 Average Difference: 0.082 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 106 Average Difference: 0.052 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 115 Average Difference: -0.192 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.603 ppm Count: 108 Average Difference: 0.194 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 99 Average Difference: -0.128 +/- 0.626 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.988 -0.185 RESID 82 (W): C 175.458 175.458 175.259 0.199 RESID 82 (W): CA 55.726 55.726 55.885 -0.159 RESID 82 (W): CB 28.292 28.292 29.837 -1.545 RESID 83 (S): N 115.142 115.142 119.163 -4.021 RESID 83 (S): HA 4.341 4.341 4.200 0.141 RESID 83 (S): C 173.515 173.515 174.733 -1.218 RESID 83 (S): CA 60.090 60.090 59.718 0.372 RESID 83 (S): CB 63.720 63.720 63.800 -0.080 RESID 83 (S): H 7.703 7.703 8.617 -0.914 RESID 84 (K): N 117.459 117.459 120.487 -3.028 RESID 84 (K): C 175.682 175.682 176.367 -0.685 RESID 84 (K): CA 54.556 54.556 56.032 -1.476 RESID 84 (K): CB 35.909 35.909 34.740 1.169 RESID 84 (K): H 7.051 7.051 7.985 -0.934 RESID 85 (D): N 120.354 120.354 122.949 -2.595 RESID 85 (D): H 8.430 8.430 8.710 -0.280 RESID 86 (Y): N 111.899 111.899 117.009 -5.110 RESID 86 (Y): HA 4.625 4.625 4.809 -0.184 RESID 86 (Y): CA 56.601 56.601 56.989 -0.388 RESID 86 (Y): CB 41.643 41.643 41.668 -0.025 RESID 86 (Y): H 7.789 7.789 7.760 0.029 RESID 87 (D): N 118.283 118.283 122.000 -3.717 RESID 87 (D): HA 5.108 5.108 5.051 0.057 RESID 87 (D): C 176.004 176.004 175.366 0.638 RESID 87 (D): CA 57.287 57.287 55.482 1.805 RESID 87 (D): CB 44.463 44.463 43.454 1.009 RESID 87 (D): H 9.478 9.478 9.467 0.011 RESID 88 (V): N 116.247 116.247 117.518 -1.271 RESID 88 (V): HA 4.794 4.794 4.796 -0.002 RESID 88 (V): C 172.171 172.171 173.304 -1.133 RESID 88 (V): CA 60.265 60.265 60.476 -0.211 RESID 88 (V): CB 36.044 36.044 35.588 0.456 RESID 88 (V): H 8.396 8.396 7.792 0.604 RESID 89 (C): N 125.782 125.782 124.945 0.837 RESID 89 (C): HA 4.498 4.498 4.693 -0.195 RESID 89 (C): C 174.512 174.512 172.384 2.128 RESID 89 (C): CA 55.754 55.754 55.251 0.503 RESID 89 (C): CB 28.721 28.721 30.368 -1.647 RESID 89 (C): H 8.214 8.214 8.207 0.007 RESID 90 (V): N 129.031 129.031 126.418 2.613 RESID 90 (V): HA 4.535 4.535 4.471 0.064 RESID 90 (V): C 173.477 173.477 173.653 -0.176 RESID 90 (V): CA 61.937 61.937 60.393 1.544 RESID 90 (V): CB 32.952 32.952 33.816 -0.864 RESID 90 (V): H 8.779 8.779 8.018 0.761 RESID 91 (C): N 130.380 130.380 129.085 1.295 RESID 91 (C): HA 4.950 4.950 4.859 0.091 RESID 91 (C): C 172.763 172.763 173.324 -0.561 RESID 91 (C): CA 58.151 58.151 58.190 -0.039 RESID 91 (C): CB 28.404 28.404 28.238 0.166 RESID 91 (C): H 9.138 9.138 8.376 0.762 RESID 92 (H): N 125.262 125.262 123.145 2.117 RESID 92 (H): HA 5.514 5.514 4.923 0.591 RESID 92 (H): C 173.125 173.125 173.387 -0.262 RESID 92 (H): CA 53.678 53.678 54.339 -0.661 RESID 92 (H): CB 34.880 34.880 31.449 3.431 RESID 92 (H): H 8.985 8.985 8.662 0.323 RESID 93 (S): N 118.636 118.636 114.166 4.470 RESID 93 (S): CA 58.312 58.312 56.910 1.402 RESID 93 (S): CB 64.958 64.958 64.245 0.713 RESID 93 (S): H 10.453 10.453 8.476 1.977 RESID 94 (E): HA 4.025 4.025 3.964 0.061 RESID 94 (E): C 178.683 178.683 178.360 0.323 RESID 94 (E): CA 60.451 60.451 58.572 1.879 RESID 94 (E): CB 29.496 29.496 29.285 0.211 RESID 95 (E): N 117.324 117.324 118.503 -1.179 RESID 95 (E): HA 4.230 4.230 4.111 0.119 RESID 95 (E): C 176.950 176.950 176.931 0.019 RESID 95 (E): CA 57.986 57.986 58.368 -0.382 RESID 95 (E): CB 30.724 30.724 29.269 1.455 RESID 95 (E): H 8.485 8.485 8.507 -0.022 RESID 96 (D): N 118.103 118.103 118.504 -0.401 RESID 96 (D): HA 5.171 5.171 4.964 0.207 RESID 96 (D): C 174.269 174.269 176.505 -2.236 RESID 96 (D): CA 53.375 53.375 53.652 -0.277 RESID 96 (D): CB 43.093 43.093 41.092 2.001 RESID 96 (D): H 7.511 7.511 7.656 -0.145 RESID 97 (L): N 120.251 120.251 119.472 0.779 RESID 97 (L): HA 3.484 3.484 4.469 -0.985 RESID 97 (L): C 176.892 176.892 177.809 -0.917 RESID 97 (L): CA 59.118 59.118 58.195 0.923 RESID 97 (L): CB 42.247 42.247 41.756 0.491 RESID 97 (L): H 7.115 7.115 7.529 -0.414 RESID 98 (V): N 117.053 117.053 118.722 -1.669 RESID 98 (V): HA 3.561 3.561 4.115 -0.554 RESID 98 (V): C 177.735 177.735 178.121 -0.386 RESID 98 (V): CA 67.042 67.042 65.303 1.739 RESID 98 (V): CB 30.891 30.891 30.921 -0.030 RESID 98 (V): H 8.289 8.289 7.897 0.392 RESID 99 (A): N 122.277 122.277 123.427 -1.150 RESID 99 (A): HA 4.212 4.212 3.979 0.233 RESID 99 (A): C 179.621 179.621 179.089 0.532 RESID 99 (A): CA 55.002 55.002 55.243 -0.241 RESID 99 (A): CB 18.320 18.320 17.740 0.580 RESID 99 (A): H 7.724 7.724 7.431 0.293 RESID 100 (A): N 119.565 119.565 120.436 -0.871 RESID 100 (A): HA 4.237 4.237 3.760 0.477 RESID 100 (A): C 179.256 179.256 179.628 -0.372 RESID 100 (A): CA 55.235 55.235 55.029 0.206 RESID 100 (A): CB 18.565 18.565 17.667 0.898 RESID 100 (A): H 8.033 8.033 8.184 -0.151 RESID 101 (Q): N 118.001 118.001 117.064 0.937 RESID 101 (Q): HA 3.770 3.770 4.049 -0.279 RESID 101 (Q): C 179.423 179.423 177.791 1.632 RESID 101 (Q): CA 58.715 58.715 58.358 0.357 RESID 101 (Q): CB 28.058 28.058 28.627 -0.569 RESID 101 (Q): H 8.662 8.662 7.830 0.832 RESID 102 (D): N 122.430 122.430 121.760 0.670 RESID 102 (D): HA 4.425 4.425 4.438 -0.013 RESID 102 (D): C 179.197 179.197 178.495 0.702 RESID 102 (D): CA 57.397 57.397 57.022 0.375 RESID 102 (D): CB 39.585 39.585 41.166 -1.581 RESID 102 (D): H 8.732 8.732 8.020 0.712 RESID 103 (L): N 124.170 124.170 118.443 5.727 RESID 103 (L): HA 3.303 3.303 4.562 -1.259 RESID 103 (L): C 178.120 178.120 178.923 -0.803 RESID 103 (L): CA 57.766 57.766 58.165 -0.399 RESID 103 (L): CB 39.593 39.593 41.412 -1.819 RESID 103 (L): H 8.131 8.131 8.372 -0.241 RESID 104 (V): N 120.291 120.291 119.134 1.157 RESID 104 (V): HA 3.141 3.141 3.726 -0.585 RESID 104 (V): C 177.461 177.461 177.613 -0.152 RESID 104 (V): CA 68.307 68.307 65.180 3.127 RESID 104 (V): CB 31.147 31.147 30.734 0.413 RESID 104 (V): H 8.093 8.093 7.995 0.098 RESID 105 (S): N 114.019 114.019 114.866 -0.847 RESID 105 (S): HA 4.247 4.247 4.364 -0.117 RESID 105 (S): C 177.401 177.401 176.628 0.773 RESID 105 (S): CA 61.824 61.824 60.926 0.898 RESID 105 (S): CB 62.704 62.704 62.623 0.080 RESID 105 (S): H 8.473 8.473 7.675 0.798 RESID 106 (Y): N 123.457 123.457 120.959 2.498 RESID 106 (Y): HA 4.110 4.110 4.177 -0.067 RESID 106 (Y): C 178.447 178.447 177.900 0.547 RESID 106 (Y): CA 60.894 60.894 61.568 -0.673 RESID 106 (Y): CB 38.912 38.912 38.501 0.411 RESID 106 (Y): H 8.301 8.301 7.463 0.838 RESID 107 (L): N 119.240 119.240 117.460 1.780 RESID 107 (L): HA 3.705 3.705 4.207 -0.502 RESID 107 (L): C 179.123 179.123 179.330 -0.207 RESID 107 (L): CA 57.949 57.949 55.550 2.399 RESID 107 (L): CB 40.696 40.696 40.835 -0.139 RESID 107 (L): H 8.547 8.547 7.565 0.982 RESID 108 (E): N 119.005 119.005 118.111 0.894 RESID 108 (E): HA 4.585 4.585 4.074 0.511 RESID 108 (E): C 178.348 178.348 178.311 0.037 RESID 108 (E): CA 58.654 58.654 58.465 0.189 RESID 108 (E): CB 30.190 30.190 29.623 0.567 RESID 108 (E): H 8.576 8.576 8.138 0.438 RESID 109 (G): N 105.353 105.353 106.507 -1.154 RESID 109 (G): C 174.390 174.390 173.778 0.612 RESID 109 (G): CA 45.229 45.229 44.727 0.502 RESID 109 (G): H 7.726 7.726 7.491 0.235 RESID 111 (T): HA 4.114 4.114 4.448 -0.334 RESID 111 (T): CA 64.024 64.024 62.187 1.837 RESID 111 (T): CB 68.900 68.900 69.698 -0.798 RESID 112 (A): HA 4.294 4.294 4.461 -0.167 RESID 112 (A): C 176.614 176.614 177.963 -1.349 RESID 112 (A): CA 52.678 52.678 52.418 0.260 RESID 112 (A): CB 18.862 18.862 20.221 -1.359 RESID 113 (S): N 113.402 113.402 111.717 1.685 RESID 113 (S): HA 4.073 4.073 4.135 -0.062 RESID 113 (S): C 174.486 174.486 173.795 0.691 RESID 113 (S): CA 58.596 58.596 59.272 -0.676 RESID 113 (S): CB 62.203 62.203 61.214 0.989 RESID 113 (S): H 8.107 8.107 8.272 -0.165 RESID 114 (L): N 119.004 119.004 120.282 -1.278 RESID 114 (L): HA 4.115 4.115 4.678 -0.563 RESID 114 (L): C 175.657 175.657 175.842 -0.185 RESID 114 (L): CA 54.419 54.419 53.678 0.741 RESID 114 (L): CB 43.183 43.183 44.669 -1.486 RESID 114 (L): H 7.184 7.184 7.351 -0.167 RESID 115 (R): N 122.105 122.105 120.678 1.427 RESID 115 (R): HA 4.898 4.898 4.583 0.315 RESID 115 (R): C 176.534 176.534 174.936 1.598 RESID 115 (R): CA 54.453 54.453 55.115 -0.662 RESID 115 (R): CB 29.988 29.988 31.051 -1.063 RESID 115 (R): H 9.724 9.724 8.566 1.158 RESID 116 (A): N 131.894 131.894 126.229 5.665 RESID 116 (A): HA 6.227 6.227 4.962 1.265 RESID 116 (A): C 174.376 174.376 176.617 -2.241 RESID 116 (A): CA 50.044 50.044 50.820 -0.776 RESID 116 (A): CB 24.421 24.421 20.546 3.875 RESID 116 (A): H 9.955 9.955 8.394 1.561 RESID 117 (F): N 116.116 116.116 118.963 -2.847 RESID 117 (F): HA 4.766 4.766 5.032 -0.266 RESID 117 (F): C 172.358 172.358 174.037 -1.679 RESID 117 (F): CA 55.508 55.508 55.889 -0.381 RESID 117 (F): CB 41.139 41.139 41.060 0.079 RESID 117 (F): H 8.078 8.078 8.398 -0.320 RESID 118 (L): N 120.827 120.827 120.782 0.045 RESID 118 (L): C 175.450 175.450 176.711 -1.261 RESID 118 (L): CA 53.237 53.237 54.106 -0.869 RESID 118 (L): CB 40.511 40.511 43.230 -2.719 RESID 118 (L): H 8.249 8.249 8.516 -0.267 RESID 119 (Q): CA 57.033 57.033 54.899 2.134 RESID 120 (L): N 129.555 129.555 123.988 5.567 RESID 120 (L): HA 4.252 4.252 4.497 -0.245 RESID 120 (L): C 176.783 176.783 177.594 -0.811 RESID 120 (L): CA 54.391 54.391 54.950 -0.559 RESID 120 (L): CB 42.611 42.611 43.361 -0.750 RESID 120 (L): H 8.887 8.887 8.455 0.432 RESID 121 (R): N 122.844 122.844 123.745 -0.901 RESID 121 (R): HA 3.447 3.447 4.290 -0.843 RESID 121 (R): C 175.707 175.707 175.008 0.699 RESID 121 (R): CA 55.792 55.792 56.688 -0.896 RESID 121 (R): CB 29.488 29.488 30.673 -1.185 RESID 121 (R): H 8.189 8.189 8.332 -0.143 RESID 122 (D): N 121.253 121.253 118.673 2.580 RESID 122 (D): HA 4.420 4.420 4.731 -0.311 RESID 122 (D): CA 53.749 53.749 53.134 0.615 RESID 122 (D): CB 41.493 41.493 42.280 -0.787 RESID 122 (D): H 7.347 7.347 8.319 -0.972 RESID 123 (A): N 124.178 124.178 125.967 -1.789 RESID 123 (A): HA 4.295 4.295 4.575 -0.280 RESID 123 (A): C 177.581 177.581 177.281 0.300 RESID 123 (A): CA 52.257 52.257 52.000 0.257 RESID 123 (A): CB 19.436 19.436 19.246 0.190 RESID 123 (A): H 8.132 8.132 8.416 -0.284 RESID 124 (T): N 115.749 115.749 117.257 -1.508 RESID 124 (T): HA 4.458 4.458 4.668 -0.210 RESID 124 (T): C 173.228 173.228 174.001 -0.773 RESID 124 (T): CA 60.060 60.060 58.811 1.249 RESID 124 (T): CB 69.431 69.431 69.482 -0.051 RESID 124 (T): H 8.215 8.215 8.058 0.157 RESID 128 (A): HA 4.232 4.232 4.473 -0.241 RESID 128 (A): C 177.493 177.493 177.127 0.366 RESID 128 (A): CA 52.299 52.299 52.241 0.058 RESID 128 (A): CB 19.270 19.270 19.699 -0.429 RESID 129 (I): N 119.862 119.862 117.839 2.023 RESID 129 (I): HA 4.064 4.064 4.464 -0.400 RESID 129 (I): C 176.394 176.394 175.595 0.799 RESID 129 (I): CA 61.118 61.118 60.219 0.899 RESID 129 (I): CB 38.250 38.250 39.966 -1.716 RESID 129 (I): H 8.082 8.082 8.052 0.030 RESID 130 (V): N 123.792 123.792 121.728 2.064 RESID 130 (V): HA 4.074 4.074 4.179 -0.105 RESID 130 (V): C 175.993 175.993 176.042 -0.049 RESID 130 (V): CA 62.289 62.289 62.574 -0.285 RESID 130 (V): CB 32.667 32.667 32.954 -0.287 RESID 130 (V): H 8.131 8.131 8.248 -0.117 RESID 136 (A): HA 4.167 4.167 4.189 -0.022 RESID 136 (A): CA 54.496 54.496 54.394 0.102 RESID 136 (A): CB 18.948 18.948 18.473 0.475 RESID 137 (L): N 119.739 119.739 118.920 0.819 RESID 137 (L): CB 41.563 41.563 40.729 0.834 RESID 137 (L): H 8.370 8.370 8.192 0.178 RESID 139 (S): HA 4.585 4.585 4.356 0.229 RESID 139 (S): C 172.668 172.668 174.673 -2.005 RESID 139 (S): CA 58.298 58.298 59.507 -1.209 RESID 139 (S): CB 64.540 64.540 63.573 0.967 RESID 140 (S): N 112.587 112.587 115.552 -2.965 RESID 140 (S): HA 5.345 5.345 4.411 0.934 RESID 140 (S): C 174.766 174.766 174.378 0.388 RESID 140 (S): CA 55.766 55.766 59.074 -3.308 RESID 140 (S): CB 66.394 66.394 64.606 1.788 RESID 140 (S): H 7.456 7.456 7.764 -0.308 RESID 141 (H): N 121.856 121.856 118.760 3.096 RESID 141 (H): HA 4.506 4.506 4.695 -0.189 RESID 141 (H): C 175.640 175.640 175.243 0.397 RESID 141 (H): CA 60.274 60.274 58.514 1.760 RESID 141 (H): CB 32.429 32.429 31.684 0.745 RESID 141 (H): H 7.473 7.473 8.790 -1.317 RESID 142 (C): N 110.991 110.991 116.517 -5.526 RESID 142 (C): HA 5.275 5.275 4.592 0.683 RESID 142 (C): C 174.362 174.362 172.637 1.725 RESID 142 (C): CA 56.113 56.113 58.348 -2.235 RESID 142 (C): CB 31.385 31.385 30.652 0.733 RESID 142 (C): H 7.804 7.804 7.418 0.386 RESID 143 (R): N 123.094 123.094 120.676 2.418 RESID 143 (R): HA 5.174 5.174 4.958 0.216 RESID 143 (R): C 174.735 174.735 174.829 -0.094 RESID 143 (R): CA 54.391 54.391 54.535 -0.144 RESID 143 (R): CB 33.087 33.087 34.812 -1.725 RESID 143 (R): H 8.869 8.869 8.242 0.627 RESID 144 (V): N 124.468 124.468 122.344 2.124 RESID 144 (V): HA 4.859 4.859 4.259 0.600 RESID 144 (V): C 175.013 175.013 173.492 1.521 RESID 144 (V): CA 59.762 59.762 61.393 -1.631 RESID 144 (V): CB 34.531 34.531 33.289 1.242 RESID 144 (V): H 8.834 8.834 8.084 0.750 RESID 145 (L): N 125.706 125.706 129.795 -4.089 RESID 145 (L): HA 4.679 4.679 5.054 -0.375 RESID 145 (L): C 173.219 173.219 174.987 -1.768 RESID 145 (L): CA 52.957 52.957 53.280 -0.323 RESID 145 (L): CB 42.374 42.374 44.357 -1.983 RESID 145 (L): H 7.606 7.606 7.813 -0.207 RESID 146 (L): N 128.106 128.106 124.758 3.348 RESID 146 (L): HA 4.516 4.516 4.827 -0.311 RESID 146 (L): C 172.850 172.850 175.202 -2.352 RESID 146 (L): CA 53.971 53.971 54.323 -0.352 RESID 146 (L): CB 40.883 40.883 42.230 -1.347 RESID 146 (L): H 8.387 8.387 7.803 0.584 RESID 147 (I): N 127.527 127.527 116.314 11.213 RESID 147 (I): HA 3.020 3.020 4.690 -1.670 RESID 147 (I): C 172.132 172.132 174.776 -2.644 RESID 147 (I): CA 63.327 63.327 59.296 4.031 RESID 147 (I): CB 35.498 35.498 41.401 -5.903 RESID 147 (I): H 8.814 8.814 7.670 1.144 RESID 148 (T): N 118.762 118.762 110.716 8.046 RESID 148 (T): C 174.584 174.584 174.346 0.238 RESID 148 (T): CA 58.211 58.211 58.631 -0.420 RESID 148 (T): CB 69.535 69.535 69.372 0.163 RESID 148 (T): H 6.912 6.912 8.275 -1.363 RESID 149 (P): HA 4.208 4.208 4.310 -0.102 RESID 149 (P): C 179.695 179.695 178.424 1.271 RESID 149 (P): CA 66.025 66.025 65.000 1.025 RESID 149 (P): CB 31.559 31.559 31.707 -0.148 RESID 150 (G): N 105.134 105.134 106.136 -1.002 RESID 150 (G): C 176.935 176.935 175.435 1.500 RESID 150 (G): CA 46.918 46.918 45.679 1.239 RESID 150 (G): H 8.405 8.405 8.215 0.190 RESID 151 (F): N 124.888 124.888 119.853 5.035 RESID 151 (F): HA 4.240 4.240 4.393 -0.153 RESID 151 (F): C 176.815 176.815 177.745 -0.930 RESID 151 (F): CA 61.221 61.221 58.916 2.305 RESID 151 (F): CB 40.348 40.348 39.232 1.116 RESID 151 (F): H 8.308 8.308 8.095 0.213 RESID 152 (L): N 112.498 112.498 118.886 -6.388 RESID 152 (L): HA 4.011 4.011 4.149 -0.138 RESID 152 (L): C 177.698 177.698 177.278 0.420 RESID 152 (L): CA 56.477 56.477 57.566 -1.089 RESID 152 (L): CB 41.368 41.368 41.636 -0.268 RESID 152 (L): H 7.641 7.641 8.050 -0.409 RESID 153 (Q): N 114.736 114.736 115.774 -1.038 RESID 153 (Q): HA 4.322 4.322 4.089 0.233 RESID 153 (Q): C 174.854 174.854 176.266 -1.412 RESID 153 (Q): CA 55.196 55.196 56.915 -1.719 RESID 153 (Q): CB 29.661 29.661 28.543 1.118 RESID 153 (Q): H 7.250 7.250 7.897 -0.647 RESID 154 (D): N 123.331 123.331 122.627 0.704 RESID 154 (D): HA 5.113 5.113 4.800 0.313 RESID 154 (D): C 174.343 174.343 176.282 -1.939 RESID 154 (D): CA 50.752 50.752 53.471 -2.719 RESID 154 (D): CB 43.223 43.223 41.297 1.926 RESID 154 (D): H 7.402 7.402 7.749 -0.347 RESID 155 (P): HA 4.105 4.105 4.481 -0.376 RESID 155 (P): C 179.251 179.251 178.659 0.592 RESID 155 (P): CA 65.219 65.219 65.669 -0.450 RESID 155 (P): CB 32.301 32.301 32.139 0.162 RESID 156 (W): N 120.289 120.289 121.380 -1.091 RESID 156 (W): HA 4.238 4.238 4.388 -0.150 RESID 156 (W): C 178.474 178.474 177.929 0.545 RESID 156 (W): CA 62.196 62.196 61.702 0.494 RESID 156 (W): CB 28.856 28.856 29.433 -0.577 RESID 156 (W): H 8.264 8.264 8.394 -0.130 RESID 157 (C): N 120.377 120.377 118.151 2.226 RESID 157 (C): HA 5.470 5.470 4.152 1.318 RESID 157 (C): C 176.357 176.357 177.104 -0.747 RESID 157 (C): CA 63.840 63.840 62.405 1.435 RESID 157 (C): CB 25.771 25.771 26.640 -0.869 RESID 157 (C): H 7.722 7.722 8.567 -0.845 RESID 158 (K): N 118.119 118.119 121.653 -3.534 RESID 158 (K): HA 3.566 3.566 4.050 -0.484 RESID 158 (K): C 178.199 178.199 177.978 0.221 RESID 158 (K): CA 60.366 60.366 58.657 1.709 RESID 158 (K): CB 31.575 31.575 31.554 0.021 RESID 158 (K): H 8.218 8.218 7.745 0.473 RESID 159 (Y): N 119.640 119.640 116.715 2.925 RESID 159 (Y): HA 4.029 4.029 4.199 -0.170 RESID 159 (Y): C 177.653 177.653 179.140 -1.487 RESID 159 (Y): CA 61.453 61.453 61.171 0.282 RESID 159 (Y): CB 37.566 37.566 38.742 -1.176 RESID 159 (Y): H 7.653 7.653 8.344 -0.691 RESID 160 (Q): N 117.679 117.679 119.956 -2.277 RESID 160 (Q): HA 3.365 3.365 3.938 -0.573 RESID 160 (Q): C 179.001 179.001 177.668 1.333 RESID 160 (Q): CA 57.662 57.662 58.257 -0.595 RESID 160 (Q): CB 27.700 27.700 28.788 -1.088 RESID 160 (Q): H 7.681 7.681 8.226 -0.545 RESID 161 (M): N 118.199 118.199 117.776 0.423 RESID 161 (M): HA 3.694 3.694 4.477 -0.783 RESID 161 (M): C 176.401 176.401 177.162 -0.761 RESID 161 (M): CA 59.216 59.216 56.545 2.671 RESID 161 (M): CB 33.409 33.409 32.186 1.223 RESID 161 (M): H 8.180 8.180 8.294 -0.114 RESID 162 (L): N 118.957 118.957 118.737 0.220 RESID 162 (L): HA 3.837 3.837 3.954 -0.117 RESID 162 (L): C 180.283 180.283 177.992 2.291 RESID 162 (L): CA 57.917 57.917 57.884 0.033 RESID 162 (L): CB 40.995 40.995 40.309 0.686 RESID 162 (L): H 8.075 8.075 7.377 0.698 RESID 163 (Q): N 118.336 118.336 117.513 0.823 RESID 163 (Q): HA 3.705 3.705 4.127 -0.422 RESID 163 (Q): C 177.777 177.777 177.554 0.223 RESID 163 (Q): CA 58.413 58.413 58.167 0.246 RESID 163 (Q): CB 28.600 28.600 28.294 0.306 RESID 163 (Q): H 7.942 7.942 7.867 0.075 RESID 164 (A): N 119.959 119.959 121.268 -1.309 RESID 164 (A): HA 4.042 4.042 4.299 -0.257 RESID 164 (A): C 179.262 179.262 178.496 0.766 RESID 164 (A): CA 53.989 53.989 53.642 0.347 RESID 164 (A): CB 18.630 18.630 18.826 -0.196 RESID 164 (A): H 7.799 7.799 7.855 -0.056 RESID 165 (L): N 114.998 114.998 117.314 -2.316 RESID 165 (L): HA 4.236 4.236 4.270 -0.034 RESID 165 (L): C 177.607 177.607 177.728 -0.121 RESID 165 (L): CA 55.779 55.779 56.934 -1.155 RESID 165 (L): CB 41.445 41.445 43.042 -1.597 RESID 165 (L): H 7.845 7.845 7.523 0.322 RESID 166 (T): N 111.635 111.635 106.963 4.672 RESID 166 (T): HA 4.257 4.257 4.515 -0.258 RESID 166 (T): C 174.392 174.392 175.713 -1.321 RESID 166 (T): CA 62.567 62.567 62.774 -0.207 RESID 166 (T): CB 69.866 69.866 71.278 -1.412 RESID 166 (T): H 7.411 7.411 7.741 -0.330 RESID 167 (E): N 122.576 122.576 124.160 -1.584 RESID 167 (E): HA 4.154 4.154 4.342 -0.188 RESID 167 (E): C 175.948 175.948 175.018 0.930 RESID 167 (E): CA 56.784 56.784 56.014 0.770 RESID 167 (E): CB 30.233 30.233 28.502 1.731 RESID 167 (E): H 7.887 7.887 8.046 -0.159 RESID 168 (A): N 125.918 125.918 123.329 2.589 RESID 168 (A): HA 4.504 4.504 4.798 -0.294 RESID 168 (A): C 175.126 175.126 176.152 -1.026 RESID 168 (A): CA 51.062 51.062 49.365 1.697 RESID 168 (A): CB 18.100 18.100 19.416 -1.316 RESID 168 (A): H 8.298 8.298 8.003 0.295 RESID 170 (G): CA 45.244 45.244 45.243 0.000 RESID 171 (A): N 123.789 123.789 125.710 -1.921 RESID 171 (A): HA 4.321 4.321 4.316 0.005 RESID 171 (A): C 177.454 177.454 177.322 0.132 RESID 171 (A): CA 52.252 52.252 53.141 -0.889 RESID 171 (A): CB 19.509 19.509 19.419 0.090 RESID 171 (A): H 7.976 7.976 7.929 0.047 RESID 172 (E): N 120.476 120.476 118.591 1.885 RESID 172 (E): HA 4.295 4.295 4.406 -0.111 RESID 172 (E): C 176.722 176.722 176.116 0.606 RESID 172 (E): CA 57.023 57.023 55.849 1.174 RESID 172 (E): CB 30.245 30.245 30.491 -0.246 RESID 172 (E): H 8.496 8.496 8.015 0.481 RESID 173 (G): N 110.561 110.561 111.542 -0.981 RESID 173 (G): C 173.221 173.221 174.349 -1.128 RESID 173 (G): CA 45.197 45.197 44.626 0.571 RESID 173 (G): H 8.224 8.224 8.279 -0.055 RESID 174 (C): N 116.706 116.706 119.250 -2.544 RESID 174 (C): HA 4.447 4.447 4.523 -0.076 RESID 174 (C): C 173.522 173.522 173.988 -0.466 RESID 174 (C): CA 58.884 58.884 58.730 0.154 RESID 174 (C): CB 28.608 28.608 29.070 -0.463 RESID 174 (C): H 7.611 7.611 8.154 -0.543 RESID 175 (T): N 123.215 123.215 116.116 7.099 RESID 175 (T): HA 4.921 4.921 4.840 0.081 RESID 175 (T): C 173.513 173.513 173.889 -0.376 RESID 175 (T): CA 62.024 62.024 59.157 2.867 RESID 175 (T): CB 69.021 69.021 70.484 -1.463 RESID 175 (T): H 8.584 8.584 7.857 0.727 RESID 176 (I): N 127.792 127.792 115.947 11.845 RESID 176 (I): HA 4.448 4.448 4.590 -0.142 RESID 176 (I): C 172.845 172.845 173.637 -0.792 RESID 176 (I): CA 58.292 58.292 57.548 0.744 RESID 176 (I): CB 41.048 41.048 38.276 2.772 RESID 176 (I): H 9.262 9.262 7.758 1.504 RESID 177 (P): HA 4.563 4.563 4.691 -0.128 RESID 177 (P): C 173.505 173.505 175.793 -2.288 RESID 177 (P): CA 61.567 61.567 62.424 -0.857 RESID 177 (P): CB 31.603 31.603 32.195 -0.592 RESID 178 (L): N 129.143 129.143 127.007 2.136 RESID 178 (L): HA 4.905 4.905 4.600 0.305 RESID 178 (L): C 173.590 173.590 175.012 -1.422 RESID 178 (L): CA 53.464 53.464 53.426 0.038 RESID 178 (L): CB 43.936 43.936 42.531 1.405 RESID 178 (L): H 8.946 8.946 7.933 1.013 RESID 179 (L): N 127.853 127.853 127.998 -0.145 RESID 179 (L): HA 4.721 4.721 4.622 0.099 RESID 179 (L): C 176.082 176.082 176.139 -0.057 RESID 179 (L): CA 53.465 53.465 53.316 0.149 RESID 179 (L): CB 40.973 40.973 41.887 -0.914 RESID 179 (L): H 8.664 8.664 8.023 0.641 RESID 180 (S): N 118.766 118.766 118.193 0.573 RESID 180 (S): C 173.905 173.905 175.312 -1.407 RESID 180 (S): CA 56.727 56.727 57.491 -0.764 RESID 180 (S): CB 64.086 64.086 64.723 -0.637 RESID 180 (S): H 8.430 8.430 8.352 0.078 RESID 181 (G): C 173.975 173.975 173.504 0.471 RESID 181 (G): CA 46.084 46.084 45.411 0.673 RESID 182 (L): N 118.541 118.541 123.305 -4.764 RESID 182 (L): HA 4.531 4.531 4.493 0.038 RESID 182 (L): C 176.673 176.673 176.293 0.380 RESID 182 (L): CA 53.432 53.432 54.264 -0.832 RESID 182 (L): CB 45.065 45.065 41.321 3.744 RESID 182 (L): H 7.555 7.555 7.988 -0.433 RESID 185 (A): HA 3.977 3.977 4.624 -0.647 RESID 185 (A): C 177.699 177.699 177.071 0.628 RESID 185 (A): CA 53.599 53.599 52.179 1.420 RESID 185 (A): CB 18.299 18.299 17.398 0.901 RESID 186 (A): N 119.520 119.520 122.190 -2.670 RESID 186 (A): HA 4.305 4.305 4.442 -0.137 RESID 186 (A): C 176.907 176.907 176.740 0.167 RESID 186 (A): CA 51.046 51.046 52.114 -1.068 RESID 186 (A): CB 19.892 19.892 18.795 1.097 RESID 186 (A): H 7.671 7.671 7.641 0.030 RESID 187 (Y): N 120.874 120.874 119.555 1.319 RESID 187 (Y): HA 4.247 4.247 4.538 -0.291 RESID 187 (Y): C 174.557 174.557 174.296 0.261 RESID 187 (Y): CA 54.891 54.891 55.341 -0.450 RESID 187 (Y): CB 35.746 35.746 38.525 -2.779 RESID 187 (Y): H 7.379 7.379 7.788 -0.409 RESID 189 (P): HA 4.131 4.131 4.370 -0.239 RESID 189 (P): C 178.528 178.528 177.905 0.623 RESID 189 (P): CA 64.545 64.545 64.917 -0.372 RESID 189 (P): CB 31.717 31.717 32.035 -0.318 RESID 190 (E): N 118.023 118.023 117.839 0.184 RESID 190 (E): HA 3.882 3.882 4.063 -0.181 RESID 190 (E): C 177.232 177.232 177.363 -0.131 RESID 190 (E): CA 59.673 59.673 58.693 0.980 RESID 190 (E): CB 28.524 28.524 29.296 -0.772 RESID 190 (E): H 9.758 9.758 8.352 1.406 RESID 191 (L): N 115.896 115.896 116.655 -0.759 RESID 191 (L): HA 4.100 4.100 4.351 -0.251 RESID 191 (L): CA 55.026 55.026 54.116 0.910 RESID 191 (L): CB 41.311 41.311 41.930 -0.619 RESID 191 (L): H 7.354 7.354 7.873 -0.519 RESID 197 (V): CB 27.462 27.462 31.902 -4.440 RESID 198 (D): HA 4.646 4.646 4.776 -0.130 RESID 198 (D): C 176.459 176.459 175.357 1.102 RESID 198 (D): CA 53.739 53.739 53.067 0.672 RESID 198 (D): CB 41.627 41.627 44.055 -2.428 RESID 199 (G): N 115.611 115.611 106.431 9.180 RESID 199 (G): C 174.025 174.025 173.516 0.509 RESID 199 (G): CA 46.239 46.239 44.892 1.347 RESID 199 (G): H 8.716 8.716 8.674 0.042 RESID 200 (R): N 118.896 118.896 120.167 -1.271 RESID 200 (R): C 176.960 176.960 177.380 -0.420 RESID 200 (R): CA 56.513 56.513 55.884 0.629 RESID 200 (R): CB 30.551 30.551 29.507 1.044 RESID 200 (R): H 7.932 7.932 7.950 -0.018 RESID 203 (D): HA 5.018 5.018 4.762 0.256 RESID 203 (D): C 178.018 178.018 176.760 1.258 RESID 203 (D): CA 52.661 52.661 53.790 -1.129 RESID 203 (D): CB 40.582 40.582 41.157 -0.575 RESID 204 (G): N 108.943 108.943 108.675 0.268 RESID 204 (G): C 174.311 174.311 175.768 -1.457 RESID 204 (G): CA 46.221 46.221 45.001 1.220 RESID 204 (G): H 7.933 7.933 8.241 -0.308 RESID 205 (G): N 103.691 103.691 106.767 -3.076 RESID 205 (G): C 174.783 174.783 175.403 -0.620 RESID 205 (G): CA 44.981 44.981 45.724 -0.743 RESID 205 (G): H 7.590 7.590 8.594 -1.004 RESID 206 (F): N 120.850 120.850 120.789 0.061 RESID 206 (F): C 177.316 177.316 177.623 -0.307 RESID 206 (F): CA 59.111 59.111 61.532 -2.421 RESID 206 (F): CB 34.454 34.454 38.854 -4.400 RESID 206 (F): H 7.433 7.433 7.660 -0.227 RESID 207 (R): HA 4.271 4.271 3.965 0.306 RESID 207 (R): CA 60.279 60.279 59.199 1.080 RESID 207 (R): CB 29.384 29.384 29.436 -0.052 RESID 208 (Q): N 118.275 118.275 119.132 -0.857 RESID 208 (Q): HA 4.036 4.036 4.054 -0.018 RESID 208 (Q): C 180.004 180.004 177.955 2.049 RESID 208 (Q): CA 59.330 59.330 58.800 0.530 RESID 208 (Q): CB 29.516 29.516 28.062 1.454 RESID 208 (Q): H 8.320 8.320 7.772 0.548 RESID 209 (V): N 121.258 121.258 120.024 1.234 RESID 209 (V): HA 3.528 3.528 3.609 -0.081 RESID 209 (V): C 176.536 176.536 176.976 -0.440 RESID 209 (V): CA 67.469 67.469 66.159 1.310 RESID 209 (V): CB 31.019 31.019 31.740 -0.721 RESID 209 (V): H 8.269 8.269 7.974 0.295 RESID 210 (K): N 120.470 120.470 119.375 1.095 RESID 210 (K): HA 3.503 3.503 3.955 -0.452 RESID 210 (K): C 178.066 178.066 178.594 -0.528 RESID 210 (K): CA 61.018 61.018 59.528 1.490 RESID 210 (K): CB 32.018 32.018 32.148 -0.130 RESID 210 (K): H 8.227 8.227 7.949 0.278 RESID 211 (E): N 117.072 117.072 118.896 -1.824 RESID 211 (E): HA 3.892 3.892 3.952 -0.060 RESID 211 (E): C 178.952 178.952 178.834 0.118 RESID 211 (E): CA 59.375 59.375 58.806 0.570 RESID 211 (E): CB 29.266 29.266 29.193 0.073 RESID 211 (E): H 8.661 8.661 7.763 0.898 RESID 212 (A): N 123.215 123.215 122.096 1.119 RESID 212 (A): HA 4.007 4.007 4.124 -0.117 RESID 212 (A): C 180.717 180.717 180.014 0.703 RESID 212 (A): CA 55.289 55.289 55.042 0.247 RESID 212 (A): CB 18.026 18.026 18.258 -0.232 RESID 212 (A): H 8.037 8.037 7.652 0.385 RESID 213 (V): N 121.109 121.109 118.502 2.607 RESID 213 (V): HA 3.755 3.755 3.824 -0.069 RESID 213 (V): C 178.113 178.113 177.641 0.472 RESID 213 (V): CA 65.937 65.937 64.997 0.940 RESID 213 (V): CB 31.543 31.543 31.583 -0.040 RESID 213 (V): H 8.302 8.302 7.631 0.671 RESID 214 (M): N 117.106 117.106 117.443 -0.337 RESID 214 (M): HA 4.050 4.050 4.333 -0.283 RESID 214 (M): C 179.115 179.115 178.076 1.039 RESID 214 (M): CA 58.016 58.016 58.166 -0.150 RESID 214 (M): CB 30.286 30.286 31.897 -1.611 RESID 214 (M): H 8.374 8.374 7.198 1.176 RESID 215 (R): N 119.366 119.366 118.736 0.630 RESID 215 (R): HA 3.925 3.925 4.026 -0.101 RESID 215 (R): C 178.995 178.995 178.511 0.484 RESID 215 (R): CA 59.685 59.685 58.847 0.838 RESID 215 (R): CB 29.673 29.673 29.718 -0.045 RESID 215 (R): H 8.214 8.214 7.785 0.429 RESID 216 (Y): N 119.622 119.622 120.388 -0.766 RESID 216 (Y): HA 4.113 4.113 4.323 -0.210 RESID 216 (Y): C 179.316 179.316 176.246 3.070 RESID 216 (Y): CA 62.067 62.067 60.458 1.609 RESID 216 (Y): CB 38.004 38.004 38.542 -0.538 RESID 216 (Y): H 7.561 7.561 7.646 -0.085 RESID 217 (L): N 119.966 119.966 118.637 1.329 RESID 217 (L): HA 3.486 3.486 3.482 0.004 RESID 217 (L): C 179.705 179.705 178.884 0.821 RESID 217 (L): CA 57.590 57.590 56.577 1.014 RESID 217 (L): CB 40.983 40.983 40.910 0.073 RESID 217 (L): H 8.656 8.656 7.691 0.965 RESID 218 (Q): N 117.026 117.026 118.277 -1.251 RESID 218 (Q): HA 3.985 3.985 3.925 0.060 RESID 218 (Q): C 177.092 177.092 178.243 -1.151 RESID 218 (Q): CA 57.702 57.702 58.463 -0.761 RESID 218 (Q): CB 28.273 28.273 28.095 0.178 RESID 218 (Q): H 7.808 7.808 7.579 0.229 RESID 219 (T): N 109.130 109.130 114.390 -5.260 RESID 219 (T): HA 4.180 4.180 4.078 0.102 RESID 219 (T): C 174.675 174.675 175.363 -0.688 RESID 219 (T): CA 62.634 62.634 64.469 -1.835 RESID 219 (T): CB 69.779 69.779 68.712 1.067 RESID 219 (T): H 7.553 7.553 7.508 0.045 RESID 220 (L): N 121.510 121.510 121.829 -0.319 RESID 220 (L): HA 4.133 4.133 4.478 -0.345 RESID 220 (L): C 176.562 176.562 176.088 0.474 RESID 220 (L): CA 54.529 54.529 53.789 0.740 RESID 220 (L): CB 41.418 41.418 40.101 1.317 RESID 220 (L): H 6.886 6.886 7.832 -0.946 N HA C CA CB H RESID 83 (S): -4.021 0.141 -1.218 0.372 -0.080 -0.914 RESID 84 (K): -3.028 ----- -0.685 -1.476 1.169 -0.934 RESID 85 (D): -2.595 ----- ----- ----- ----- -0.280 RESID 86 (Y): -5.110 -0.184 ----- -0.388 -0.025 0.029 RESID 87 (D): -3.717 0.057 0.638 1.805 1.009 0.011 RESID 88 (V): -1.271 -0.002 -1.133 -0.211 0.456 0.604 RESID 89 (C): 0.837 -0.195 2.128 0.503 -1.647 0.007 RESID 90 (V): 2.613 0.064 -0.176 1.544 -0.864 0.761 RESID 91 (C): 1.295 0.091 -0.561 -0.039 0.166 0.762 RESID 92 (H): 2.117 0.591 -0.262 -0.661 3.431 0.323 RESID 93 (S): 4.470 ----- ----- 1.402 0.713 1.977 RESID 94 (E): ----- 0.061 0.323 1.879 0.211 ----- RESID 95 (E): -1.179 0.119 0.019 -0.382 1.455 -0.022 RESID 96 (D): -0.401 0.207 -2.236 -0.277 2.001 -0.145 RESID 97 (L): 0.779 -0.985 -0.917 0.923 0.491 -0.414 RESID 98 (V): -1.669 -0.554 -0.386 1.739 -0.030 0.392 RESID 99 (A): -1.150 0.233 0.532 -0.241 0.580 0.293 RESID 100 (A): -0.871 0.477 -0.372 0.206 0.898 -0.151 RESID 101 (Q): 0.937 -0.279 1.632 0.357 -0.569 0.832 RESID 102 (D): 0.670 -0.013 0.702 0.375 -1.581 0.712 RESID 103 (L): 5.727 -1.259 -0.803 -0.399 -1.819 -0.241 RESID 104 (V): 1.157 -0.585 -0.152 3.127 0.413 0.098 RESID 105 (S): -0.847 -0.117 0.773 0.898 0.080 0.798 RESID 106 (Y): 2.498 -0.067 0.547 -0.673 0.411 0.838 RESID 107 (L): 1.780 -0.502 -0.207 2.399 -0.139 0.982 RESID 108 (E): 0.894 0.511 0.037 0.189 0.567 0.438 RESID 109 (G): -1.154 ----- 0.612 0.502 ----- 0.235 RESID 111 (T): ----- -0.334 ----- 1.837 -0.798 ----- RESID 112 (A): ----- -0.167 -1.349 0.260 -1.359 ----- RESID 113 (S): 1.685 -0.062 0.691 -0.676 0.989 -0.165 RESID 114 (L): -1.278 -0.563 -0.185 0.741 -1.486 -0.167 RESID 115 (R): 1.427 0.315 1.598 -0.662 -1.063 1.158 RESID 116 (A): 5.665 1.265 -2.241 -0.776 3.875 1.561 RESID 117 (F): -2.847 -0.266 -1.679 -0.381 0.079 -0.320 RESID 118 (L): 0.045 ----- -1.261 -0.869 -2.719 -0.267 RESID 119 (Q): ----- ----- ----- 2.134 ----- ----- RESID 120 (L): 5.567 -0.245 -0.811 -0.559 -0.750 0.432 RESID 121 (R): -0.901 -0.843 0.699 -0.896 -1.185 -0.143 RESID 122 (D): 2.580 -0.311 ----- 0.615 -0.787 -0.972 RESID 123 (A): -1.789 -0.280 0.300 0.257 0.190 -0.284 RESID 124 (T): -1.508 -0.210 -0.773 1.249 -0.051 0.157 RESID 128 (A): ----- -0.241 0.366 0.058 -0.429 ----- RESID 129 (I): 2.023 -0.400 0.799 0.899 -1.716 0.030 RESID 130 (V): 2.064 -0.105 -0.049 -0.285 -0.287 -0.117 RESID 136 (A): ----- -0.022 ----- 0.102 0.475 ----- RESID 137 (L): 0.819 ----- ----- ----- 0.834 0.178 RESID 139 (S): ----- 0.229 -2.005 -1.209 0.967 ----- RESID 140 (S): -2.965 0.934 0.388 -3.308 1.788 -0.308 RESID 141 (H): 3.096 -0.189 0.397 1.760 0.745 -1.317 RESID 142 (C): -5.526 0.683 1.725 -2.235 0.733 0.386 RESID 143 (R): 2.418 0.216 -0.094 -0.144 -1.725 0.627 RESID 144 (V): 2.124 0.600 1.521 -1.631 1.242 0.750 RESID 145 (L): -4.089 -0.375 -1.768 -0.323 -1.983 -0.207 RESID 146 (L): 3.348 -0.311 -2.352 -0.352 -1.347 0.584 RESID 147 (I): 11.213 -1.670 -2.644 4.031 -5.903 1.144 RESID 148 (T): 8.046 ----- 0.238 -0.420 0.163 -1.363 RESID 149 (P): ----- -0.102 1.271 1.025 -0.148 ----- RESID 150 (G): -1.002 ----- 1.500 1.239 ----- 0.190 RESID 151 (F): 5.035 -0.153 -0.930 2.305 1.116 0.213 RESID 152 (L): -6.388 -0.138 0.420 -1.089 -0.268 -0.409 RESID 153 (Q): -1.038 0.233 -1.412 -1.719 1.118 -0.647 RESID 154 (D): 0.704 0.313 -1.939 -2.719 1.926 -0.347 RESID 155 (P): ----- -0.376 0.592 -0.450 0.162 ----- RESID 156 (W): -1.091 -0.150 0.545 0.494 -0.577 -0.130 RESID 157 (C): 2.226 1.318 -0.747 1.435 -0.869 -0.845 RESID 158 (K): -3.534 -0.484 0.221 1.709 0.021 0.473 RESID 159 (Y): 2.925 -0.170 -1.487 0.282 -1.176 -0.691 RESID 160 (Q): -2.277 -0.573 1.333 -0.595 -1.088 -0.545 RESID 161 (M): 0.423 -0.783 -0.761 2.671 1.223 -0.114 RESID 162 (L): 0.220 -0.117 2.291 0.033 0.686 0.698 RESID 163 (Q): 0.823 -0.422 0.223 0.246 0.306 0.075 RESID 164 (A): -1.309 -0.257 0.766 0.347 -0.196 -0.056 RESID 165 (L): -2.316 -0.034 -0.121 -1.155 -1.597 0.322 RESID 166 (T): 4.672 -0.258 -1.321 -0.207 -1.412 -0.330 RESID 167 (E): -1.584 -0.188 0.930 0.770 1.731 -0.159 RESID 168 (A): 2.589 -0.294 -1.026 1.697 -1.316 0.295 RESID 170 (G): ----- ----- ----- 0.000 ----- ----- RESID 171 (A): -1.921 0.005 0.132 -0.889 0.090 0.047 RESID 172 (E): 1.885 -0.111 0.606 1.174 -0.246 0.481 RESID 173 (G): -0.981 ----- -1.128 0.571 ----- -0.055 RESID 174 (C): -2.544 -0.076 -0.466 0.154 -0.463 -0.543 RESID 175 (T): 7.099 0.081 -0.376 2.867 -1.463 0.727 RESID 176 (I): 11.845 -0.142 -0.792 0.744 2.772 1.504 RESID 177 (P): ----- -0.128 -2.288 -0.857 -0.592 ----- RESID 178 (L): 2.136 0.305 -1.422 0.038 1.405 1.013 RESID 179 (L): -0.145 0.099 -0.057 0.149 -0.914 0.641 RESID 180 (S): 0.573 ----- -1.407 -0.764 -0.637 0.078 RESID 181 (G): ----- ----- 0.471 0.673 ----- ----- RESID 182 (L): -4.764 0.038 0.380 -0.832 3.744 -0.433 RESID 185 (A): ----- -0.647 0.628 1.420 0.901 ----- RESID 186 (A): -2.670 -0.137 0.167 -1.068 1.097 0.030 RESID 187 (Y): 1.319 -0.291 0.261 -0.450 -2.779 -0.409 RESID 189 (P): ----- -0.239 0.623 -0.372 -0.318 ----- RESID 190 (E): 0.184 -0.181 -0.131 0.980 -0.772 1.406 RESID 191 (L): -0.759 -0.251 ----- 0.910 -0.619 -0.519 RESID 197 (V): ----- ----- ----- ----- -4.440 ----- RESID 198 (D): ----- -0.130 1.102 0.672 -2.428 ----- RESID 199 (G): 9.180 ----- 0.509 1.347 ----- 0.042 RESID 200 (R): -1.271 ----- -0.420 0.629 1.044 -0.018 RESID 203 (D): ----- 0.256 1.258 -1.129 -0.575 ----- RESID 204 (G): 0.268 ----- -1.457 1.220 ----- -0.308 RESID 205 (G): -3.076 ----- -0.620 -0.743 ----- -1.004 RESID 206 (F): 0.061 ----- -0.307 -2.421 -4.400 -0.227 RESID 207 (R): ----- 0.306 ----- 1.080 -0.052 ----- RESID 208 (Q): -0.857 -0.018 2.049 0.530 1.454 0.548 RESID 209 (V): 1.234 -0.081 -0.440 1.310 -0.721 0.295 RESID 210 (K): 1.095 -0.452 -0.528 1.490 -0.130 0.278 RESID 211 (E): -1.824 -0.060 0.118 0.570 0.073 0.898 RESID 212 (A): 1.119 -0.117 0.703 0.247 -0.232 0.385 RESID 213 (V): 2.607 -0.069 0.472 0.940 -0.040 0.671 RESID 214 (M): -0.337 -0.283 1.039 -0.150 -1.611 1.176 RESID 215 (R): 0.630 -0.101 0.484 0.838 -0.045 0.429 RESID 216 (Y): -0.766 -0.210 3.070 1.609 -0.538 -0.085 RESID 217 (L): 1.329 0.004 0.821 1.014 0.073 0.965 RESID 218 (Q): -1.251 0.060 -1.151 -0.761 0.178 0.229 RESID 219 (T): -5.260 0.102 -0.688 -1.835 1.067 0.045 RESID 220 (L): -0.319 -0.345 0.474 0.740 1.317 -0.946 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 99 Average Difference: -0.433 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 115 Average Difference: 0.079 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 106 Average Difference: 0.070 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 115 Average Difference: -0.265 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 108 Average Difference: 0.138 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 99 Average Difference: -0.138 +/- 0.628 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.674 0.129 RESID 82 (W): C 175.458 175.458 176.351 -0.893 RESID 82 (W): CA 55.726 55.726 57.608 -1.882 RESID 82 (W): CB 28.292 28.292 29.869 -1.577 RESID 83 (S): N 115.142 115.142 117.669 -2.527 RESID 83 (S): HA 4.341 4.341 4.566 -0.225 RESID 83 (S): C 173.515 173.515 174.653 -1.138 RESID 83 (S): CA 60.090 60.090 59.160 0.930 RESID 83 (S): CB 63.720 63.720 63.936 -0.216 RESID 83 (S): H 7.703 7.703 8.429 -0.726 RESID 84 (K): N 117.459 117.459 121.026 -3.567 RESID 84 (K): C 175.682 175.682 175.749 -0.067 RESID 84 (K): CA 54.556 54.556 55.812 -1.256 RESID 84 (K): CB 35.909 35.909 34.027 1.882 RESID 84 (K): H 7.051 7.051 7.794 -0.743 RESID 85 (D): N 120.354 120.354 119.823 0.531 RESID 85 (D): H 8.430 8.430 8.725 -0.295 RESID 86 (Y): N 111.899 111.899 119.356 -7.457 RESID 86 (Y): HA 4.625 4.625 4.960 -0.335 RESID 86 (Y): CA 56.601 56.601 57.067 -0.466 RESID 86 (Y): CB 41.643 41.643 40.820 0.823 RESID 86 (Y): H 7.789 7.789 7.904 -0.115 RESID 87 (D): N 118.283 118.283 121.132 -2.849 RESID 87 (D): HA 5.108 5.108 4.995 0.113 RESID 87 (D): C 176.004 176.004 175.204 0.800 RESID 87 (D): CA 57.287 57.287 55.681 1.606 RESID 87 (D): CB 44.463 44.463 44.285 0.178 RESID 87 (D): H 9.478 9.478 9.462 0.016 RESID 88 (V): N 116.247 116.247 118.716 -2.469 RESID 88 (V): HA 4.794 4.794 4.764 0.030 RESID 88 (V): C 172.171 172.171 173.102 -0.931 RESID 88 (V): CA 60.265 60.265 61.443 -1.178 RESID 88 (V): CB 36.044 36.044 35.965 0.079 RESID 88 (V): H 8.396 8.396 7.857 0.539 RESID 89 (C): N 125.782 125.782 125.258 0.524 RESID 89 (C): HA 4.498 4.498 4.597 -0.099 RESID 89 (C): C 174.512 174.512 172.393 2.119 RESID 89 (C): CA 55.754 55.754 55.374 0.380 RESID 89 (C): CB 28.721 28.721 30.870 -2.149 RESID 89 (C): H 8.214 8.214 8.346 -0.132 RESID 90 (V): N 129.031 129.031 127.642 1.389 RESID 90 (V): HA 4.535 4.535 4.387 0.148 RESID 90 (V): C 173.477 173.477 173.845 -0.368 RESID 90 (V): CA 61.937 61.937 60.547 1.389 RESID 90 (V): CB 32.952 32.952 33.123 -0.171 RESID 90 (V): H 8.779 8.779 8.773 0.006 RESID 91 (C): N 130.380 130.380 129.926 0.454 RESID 91 (C): HA 4.950 4.950 4.720 0.230 RESID 91 (C): C 172.763 172.763 173.254 -0.491 RESID 91 (C): CA 58.151 58.151 57.185 0.966 RESID 91 (C): CB 28.404 28.404 27.133 1.271 RESID 91 (C): H 9.138 9.138 8.505 0.633 RESID 92 (H): N 125.262 125.262 123.932 1.330 RESID 92 (H): HA 5.514 5.514 5.053 0.461 RESID 92 (H): C 173.125 173.125 173.025 0.100 RESID 92 (H): CA 53.678 53.678 53.985 -0.307 RESID 92 (H): CB 34.880 34.880 31.481 3.399 RESID 92 (H): H 8.985 8.985 8.257 0.728 RESID 93 (S): N 118.636 118.636 113.923 4.713 RESID 93 (S): CA 58.312 58.312 56.471 1.841 RESID 93 (S): CB 64.958 64.958 64.230 0.729 RESID 93 (S): H 10.453 10.453 8.620 1.833 RESID 94 (E): HA 4.025 4.025 3.966 0.059 RESID 94 (E): C 178.683 178.683 177.551 1.132 RESID 94 (E): CA 60.451 60.451 58.263 2.188 RESID 94 (E): CB 29.496 29.496 29.183 0.313 RESID 95 (E): N 117.324 117.324 119.912 -2.588 RESID 95 (E): HA 4.230 4.230 4.195 0.035 RESID 95 (E): C 176.950 176.950 176.821 0.129 RESID 95 (E): CA 57.986 57.986 58.388 -0.402 RESID 95 (E): CB 30.724 30.724 29.118 1.606 RESID 95 (E): H 8.485 8.485 7.975 0.510 RESID 96 (D): N 118.103 118.103 118.728 -0.625 RESID 96 (D): HA 5.171 5.171 5.022 0.149 RESID 96 (D): C 174.269 174.269 176.679 -2.410 RESID 96 (D): CA 53.375 53.375 53.459 -0.084 RESID 96 (D): CB 43.093 43.093 41.122 1.971 RESID 96 (D): H 7.511 7.511 7.567 -0.056 RESID 97 (L): N 120.251 120.251 119.821 0.430 RESID 97 (L): HA 3.484 3.484 4.417 -0.933 RESID 97 (L): C 176.892 176.892 177.645 -0.753 RESID 97 (L): CA 59.118 59.118 58.660 0.458 RESID 97 (L): CB 42.247 42.247 41.661 0.586 RESID 97 (L): H 7.115 7.115 7.472 -0.357 RESID 98 (V): N 117.053 117.053 117.903 -0.850 RESID 98 (V): HA 3.561 3.561 4.117 -0.556 RESID 98 (V): C 177.735 177.735 178.174 -0.439 RESID 98 (V): CA 67.042 67.042 65.033 2.009 RESID 98 (V): CB 30.891 30.891 30.635 0.256 RESID 98 (V): H 8.289 8.289 8.019 0.270 RESID 99 (A): N 122.277 122.277 122.891 -0.614 RESID 99 (A): HA 4.212 4.212 4.107 0.105 RESID 99 (A): C 179.621 179.621 179.340 0.281 RESID 99 (A): CA 55.002 55.002 55.108 -0.106 RESID 99 (A): CB 18.320 18.320 18.204 0.116 RESID 99 (A): H 7.724 7.724 7.790 -0.066 RESID 100 (A): N 119.565 119.565 121.313 -1.748 RESID 100 (A): HA 4.237 4.237 3.722 0.515 RESID 100 (A): C 179.256 179.256 179.099 0.157 RESID 100 (A): CA 55.235 55.235 55.308 -0.073 RESID 100 (A): CB 18.565 18.565 17.808 0.757 RESID 100 (A): H 8.033 8.033 8.202 -0.169 RESID 101 (Q): N 118.001 118.001 116.930 1.071 RESID 101 (Q): HA 3.770 3.770 3.980 -0.210 RESID 101 (Q): C 179.423 179.423 177.769 1.654 RESID 101 (Q): CA 58.715 58.715 58.902 -0.187 RESID 101 (Q): CB 28.058 28.058 28.363 -0.304 RESID 101 (Q): H 8.662 8.662 7.995 0.667 RESID 102 (D): N 122.430 122.430 120.551 1.879 RESID 102 (D): HA 4.425 4.425 4.433 -0.008 RESID 102 (D): C 179.197 179.197 178.383 0.814 RESID 102 (D): CA 57.397 57.397 56.895 0.502 RESID 102 (D): CB 39.585 39.585 40.804 -1.219 RESID 102 (D): H 8.732 8.732 7.405 1.327 RESID 103 (L): N 124.170 124.170 121.034 3.136 RESID 103 (L): HA 3.303 3.303 4.381 -1.078 RESID 103 (L): C 178.120 178.120 178.729 -0.609 RESID 103 (L): CA 57.766 57.766 57.901 -0.135 RESID 103 (L): CB 39.593 39.593 41.652 -2.059 RESID 103 (L): H 8.131 8.131 7.616 0.515 RESID 104 (V): N 120.291 120.291 118.977 1.314 RESID 104 (V): HA 3.141 3.141 3.718 -0.577 RESID 104 (V): C 177.461 177.461 177.449 0.012 RESID 104 (V): CA 68.307 68.307 65.482 2.825 RESID 104 (V): CB 31.147 31.147 31.742 -0.595 RESID 104 (V): H 8.093 8.093 8.065 0.028 RESID 105 (S): N 114.019 114.019 115.738 -1.719 RESID 105 (S): HA 4.247 4.247 4.116 0.131 RESID 105 (S): C 177.401 177.401 176.586 0.815 RESID 105 (S): CA 61.824 61.824 61.582 0.242 RESID 105 (S): CB 62.704 62.704 62.839 -0.135 RESID 105 (S): H 8.473 8.473 7.812 0.661 RESID 106 (Y): N 123.457 123.457 120.131 3.326 RESID 106 (Y): HA 4.110 4.110 4.240 -0.130 RESID 106 (Y): C 178.447 178.447 178.113 0.334 RESID 106 (Y): CA 60.894 60.894 61.858 -0.964 RESID 106 (Y): CB 38.912 38.912 38.145 0.767 RESID 106 (Y): H 8.301 8.301 7.388 0.913 RESID 107 (L): N 119.240 119.240 118.266 0.974 RESID 107 (L): HA 3.705 3.705 4.219 -0.514 RESID 107 (L): C 179.123 179.123 179.115 0.008 RESID 107 (L): CA 57.949 57.949 56.569 1.380 RESID 107 (L): CB 40.696 40.696 40.676 0.020 RESID 107 (L): H 8.547 8.547 7.692 0.855 RESID 108 (E): N 119.005 119.005 118.453 0.552 RESID 108 (E): HA 4.585 4.585 4.285 0.300 RESID 108 (E): C 178.348 178.348 178.511 -0.163 RESID 108 (E): CA 58.654 58.654 58.776 -0.122 RESID 108 (E): CB 30.190 30.190 29.885 0.305 RESID 108 (E): H 8.576 8.576 8.254 0.322 RESID 109 (G): N 105.353 105.353 107.130 -1.777 RESID 109 (G): C 174.390 174.390 173.286 1.104 RESID 109 (G): CA 45.229 45.229 44.691 0.537 RESID 109 (G): H 7.726 7.726 7.682 0.044 RESID 111 (T): HA 4.114 4.114 4.250 -0.136 RESID 111 (T): CA 64.024 64.024 64.427 -0.403 RESID 111 (T): CB 68.900 68.900 68.562 0.338 RESID 112 (A): HA 4.294 4.294 4.179 0.115 RESID 112 (A): C 176.614 176.614 177.126 -0.512 RESID 112 (A): CA 52.678 52.678 52.864 -0.186 RESID 112 (A): CB 18.862 18.862 19.209 -0.347 RESID 113 (S): N 113.402 113.402 110.775 2.627 RESID 113 (S): HA 4.073 4.073 4.039 0.034 RESID 113 (S): C 174.486 174.486 173.773 0.713 RESID 113 (S): CA 58.596 58.596 58.361 0.235 RESID 113 (S): CB 62.203 62.203 61.417 0.786 RESID 113 (S): H 8.107 8.107 7.872 0.235 RESID 114 (L): N 119.004 119.004 121.525 -2.521 RESID 114 (L): HA 4.115 4.115 4.477 -0.362 RESID 114 (L): C 175.657 175.657 175.325 0.332 RESID 114 (L): CA 54.419 54.419 54.574 -0.155 RESID 114 (L): CB 43.183 43.183 44.099 -0.916 RESID 114 (L): H 7.184 7.184 7.827 -0.643 RESID 115 (R): N 122.105 122.105 123.075 -0.970 RESID 115 (R): HA 4.898 4.898 4.543 0.355 RESID 115 (R): C 176.534 176.534 174.447 2.087 RESID 115 (R): CA 54.453 54.453 55.135 -0.682 RESID 115 (R): CB 29.988 29.988 32.242 -2.254 RESID 115 (R): H 9.724 9.724 8.623 1.101 RESID 116 (A): N 131.894 131.894 127.795 4.099 RESID 116 (A): HA 6.227 6.227 5.098 1.129 RESID 116 (A): C 174.376 174.376 176.704 -2.328 RESID 116 (A): CA 50.044 50.044 50.690 -0.646 RESID 116 (A): CB 24.421 24.421 20.808 3.613 RESID 116 (A): H 9.955 9.955 8.371 1.584 RESID 117 (F): N 116.116 116.116 116.243 -0.127 RESID 117 (F): HA 4.766 4.766 4.964 -0.198 RESID 117 (F): C 172.358 172.358 172.896 -0.538 RESID 117 (F): CA 55.508 55.508 56.095 -0.587 RESID 117 (F): CB 41.139 41.139 41.735 -0.596 RESID 117 (F): H 8.078 8.078 8.314 -0.236 RESID 118 (L): N 120.827 120.827 117.044 3.783 RESID 118 (L): C 175.450 175.450 176.197 -0.747 RESID 118 (L): CA 53.237 53.237 53.924 -0.687 RESID 118 (L): CB 40.511 40.511 45.571 -5.059 RESID 118 (L): H 8.249 8.249 8.298 -0.049 RESID 119 (Q): CA 57.033 57.033 54.724 2.309 RESID 120 (L): N 129.555 129.555 123.357 6.198 RESID 120 (L): HA 4.252 4.252 4.582 -0.330 RESID 120 (L): C 176.783 176.783 177.298 -0.515 RESID 120 (L): CA 54.391 54.391 54.986 -0.595 RESID 120 (L): CB 42.611 42.611 43.279 -0.668 RESID 120 (L): H 8.887 8.887 8.378 0.509 RESID 121 (R): N 122.844 122.844 124.225 -1.381 RESID 121 (R): HA 3.447 3.447 4.271 -0.824 RESID 121 (R): C 175.707 175.707 175.254 0.453 RESID 121 (R): CA 55.792 55.792 56.470 -0.678 RESID 121 (R): CB 29.488 29.488 30.814 -1.326 RESID 121 (R): H 8.189 8.189 8.426 -0.237 RESID 122 (D): N 121.253 121.253 119.838 1.415 RESID 122 (D): HA 4.420 4.420 4.909 -0.489 RESID 122 (D): CA 53.749 53.749 53.614 0.135 RESID 122 (D): CB 41.493 41.493 43.185 -1.692 RESID 122 (D): H 7.347 7.347 8.543 -1.196 RESID 123 (A): N 124.178 124.178 124.612 -0.434 RESID 123 (A): HA 4.295 4.295 4.626 -0.331 RESID 123 (A): C 177.581 177.581 177.258 0.323 RESID 123 (A): CA 52.257 52.257 51.233 1.024 RESID 123 (A): CB 19.436 19.436 20.290 -0.854 RESID 123 (A): H 8.132 8.132 8.042 0.090 RESID 124 (T): N 115.749 115.749 114.093 1.656 RESID 124 (T): HA 4.458 4.458 4.650 -0.192 RESID 124 (T): C 173.228 173.228 173.568 -0.340 RESID 124 (T): CA 60.060 60.060 59.638 0.422 RESID 124 (T): CB 69.431 69.431 68.214 1.217 RESID 124 (T): H 8.215 8.215 8.178 0.037 RESID 128 (A): HA 4.232 4.232 4.714 -0.482 RESID 128 (A): C 177.493 177.493 178.090 -0.597 RESID 128 (A): CA 52.299 52.299 51.237 1.062 RESID 128 (A): CB 19.270 19.270 20.051 -0.781 RESID 129 (I): N 119.862 119.862 117.513 2.349 RESID 129 (I): HA 4.064 4.064 4.339 -0.275 RESID 129 (I): C 176.394 176.394 175.921 0.473 RESID 129 (I): CA 61.118 61.118 60.530 0.588 RESID 129 (I): CB 38.250 38.250 38.597 -0.347 RESID 129 (I): H 8.082 8.082 7.903 0.179 RESID 130 (V): N 123.792 123.792 121.580 2.212 RESID 130 (V): HA 4.074 4.074 4.180 -0.106 RESID 130 (V): C 175.993 175.993 176.354 -0.361 RESID 130 (V): CA 62.289 62.289 62.791 -0.502 RESID 130 (V): CB 32.667 32.667 32.548 0.119 RESID 130 (V): H 8.131 8.131 8.131 0.000 RESID 136 (A): HA 4.167 4.167 4.193 -0.026 RESID 136 (A): CA 54.496 54.496 53.940 0.556 RESID 136 (A): CB 18.948 18.948 18.557 0.391 RESID 137 (L): N 119.739 119.739 117.989 1.750 RESID 137 (L): CB 41.563 41.563 41.634 -0.071 RESID 137 (L): H 8.370 8.370 8.399 -0.029 RESID 139 (S): HA 4.585 4.585 4.590 -0.005 RESID 139 (S): C 172.668 172.668 173.598 -0.930 RESID 139 (S): CA 58.298 58.298 57.697 0.601 RESID 139 (S): CB 64.540 64.540 63.144 1.396 RESID 140 (S): N 112.587 112.587 115.328 -2.741 RESID 140 (S): HA 5.345 5.345 4.795 0.550 RESID 140 (S): C 174.766 174.766 173.716 1.050 RESID 140 (S): CA 55.766 55.766 57.747 -1.981 RESID 140 (S): CB 66.394 66.394 65.426 0.968 RESID 140 (S): H 7.456 7.456 7.637 -0.181 RESID 141 (H): N 121.856 121.856 120.892 0.964 RESID 141 (H): HA 4.506 4.506 4.525 -0.019 RESID 141 (H): C 175.640 175.640 174.708 0.932 RESID 141 (H): CA 60.274 60.274 57.969 2.305 RESID 141 (H): CB 32.429 32.429 31.214 1.215 RESID 141 (H): H 7.473 7.473 8.898 -1.425 RESID 142 (C): N 110.991 110.991 116.902 -5.911 RESID 142 (C): HA 5.275 5.275 4.449 0.826 RESID 142 (C): C 174.362 174.362 172.401 1.961 RESID 142 (C): CA 56.113 56.113 57.596 -1.482 RESID 142 (C): CB 31.385 31.385 30.203 1.182 RESID 142 (C): H 7.804 7.804 7.441 0.363 RESID 143 (R): N 123.094 123.094 121.915 1.179 RESID 143 (R): HA 5.174 5.174 5.026 0.148 RESID 143 (R): C 174.735 174.735 174.924 -0.189 RESID 143 (R): CA 54.391 54.391 54.644 -0.253 RESID 143 (R): CB 33.087 33.087 34.947 -1.861 RESID 143 (R): H 8.869 8.869 8.199 0.670 RESID 144 (V): N 124.468 124.468 122.756 1.712 RESID 144 (V): HA 4.859 4.859 4.227 0.632 RESID 144 (V): C 175.013 175.013 173.659 1.354 RESID 144 (V): CA 59.762 59.762 61.457 -1.695 RESID 144 (V): CB 34.531 34.531 33.074 1.457 RESID 144 (V): H 8.834 8.834 8.123 0.711 RESID 145 (L): N 125.706 125.706 129.038 -3.332 RESID 145 (L): HA 4.679 4.679 4.859 -0.180 RESID 145 (L): C 173.219 173.219 175.624 -2.405 RESID 145 (L): CA 52.957 52.957 53.317 -0.360 RESID 145 (L): CB 42.374 42.374 43.189 -0.815 RESID 145 (L): H 7.606 7.606 7.772 -0.166 RESID 146 (L): N 128.106 128.106 123.021 5.085 RESID 146 (L): HA 4.516 4.516 4.853 -0.337 RESID 146 (L): C 172.850 172.850 175.380 -2.530 RESID 146 (L): CA 53.971 53.971 54.226 -0.255 RESID 146 (L): CB 40.883 40.883 41.365 -0.482 RESID 146 (L): H 8.387 8.387 8.479 -0.092 RESID 147 (I): N 127.527 127.527 116.411 11.116 RESID 147 (I): HA 3.020 3.020 4.513 -1.493 RESID 147 (I): C 172.132 172.132 174.806 -2.674 RESID 147 (I): CA 63.327 63.327 59.692 3.635 RESID 147 (I): CB 35.498 35.498 41.059 -5.561 RESID 147 (I): H 8.814 8.814 7.904 0.910 RESID 148 (T): N 118.762 118.762 111.375 7.387 RESID 148 (T): C 174.584 174.584 174.624 -0.040 RESID 148 (T): CA 58.211 58.211 58.291 -0.080 RESID 148 (T): CB 69.535 69.535 69.225 0.310 RESID 148 (T): H 6.912 6.912 8.076 -1.164 RESID 149 (P): HA 4.208 4.208 4.421 -0.213 RESID 149 (P): C 179.695 179.695 177.904 1.791 RESID 149 (P): CA 66.025 66.025 65.041 0.984 RESID 149 (P): CB 31.559 31.559 31.638 -0.079 RESID 150 (G): N 105.134 105.134 106.997 -1.863 RESID 150 (G): C 176.935 176.935 175.443 1.492 RESID 150 (G): CA 46.918 46.918 45.313 1.605 RESID 150 (G): H 8.405 8.405 8.447 -0.042 RESID 151 (F): N 124.888 124.888 119.525 5.363 RESID 151 (F): HA 4.240 4.240 4.381 -0.141 RESID 151 (F): C 176.815 176.815 177.892 -1.077 RESID 151 (F): CA 61.221 61.221 58.921 2.300 RESID 151 (F): CB 40.348 40.348 39.435 0.913 RESID 151 (F): H 8.308 8.308 8.064 0.244 RESID 152 (L): N 112.498 112.498 118.258 -5.760 RESID 152 (L): HA 4.011 4.011 4.294 -0.283 RESID 152 (L): C 177.698 177.698 176.759 0.939 RESID 152 (L): CA 56.477 56.477 56.513 -0.036 RESID 152 (L): CB 41.368 41.368 41.727 -0.359 RESID 152 (L): H 7.641 7.641 7.873 -0.232 RESID 153 (Q): N 114.736 114.736 116.154 -1.418 RESID 153 (Q): HA 4.322 4.322 4.079 0.243 RESID 153 (Q): C 174.854 174.854 176.052 -1.198 RESID 153 (Q): CA 55.196 55.196 56.812 -1.616 RESID 153 (Q): CB 29.661 29.661 28.433 1.228 RESID 153 (Q): H 7.250 7.250 7.937 -0.687 RESID 154 (D): N 123.331 123.331 122.125 1.206 RESID 154 (D): HA 5.113 5.113 4.825 0.288 RESID 154 (D): C 174.343 174.343 176.366 -2.023 RESID 154 (D): CA 50.752 50.752 53.622 -2.870 RESID 154 (D): CB 43.223 43.223 41.521 1.702 RESID 154 (D): H 7.402 7.402 7.484 -0.082 RESID 155 (P): HA 4.105 4.105 4.501 -0.396 RESID 155 (P): C 179.251 179.251 178.663 0.588 RESID 155 (P): CA 65.219 65.219 65.639 -0.420 RESID 155 (P): CB 32.301 32.301 32.153 0.148 RESID 156 (W): N 120.289 120.289 121.281 -0.992 RESID 156 (W): HA 4.238 4.238 4.417 -0.179 RESID 156 (W): C 178.474 178.474 178.201 0.273 RESID 156 (W): CA 62.196 62.196 61.321 0.875 RESID 156 (W): CB 28.856 28.856 29.391 -0.535 RESID 156 (W): H 8.264 8.264 8.460 -0.196 RESID 157 (C): N 120.377 120.377 117.251 3.126 RESID 157 (C): HA 5.470 5.470 4.045 1.425 RESID 157 (C): C 176.357 176.357 176.731 -0.374 RESID 157 (C): CA 63.840 63.840 63.846 -0.006 RESID 157 (C): CB 25.771 25.771 26.956 -1.185 RESID 157 (C): H 7.722 7.722 8.784 -1.062 RESID 158 (K): N 118.119 118.119 121.324 -3.205 RESID 158 (K): HA 3.566 3.566 4.032 -0.466 RESID 158 (K): C 178.199 178.199 177.738 0.461 RESID 158 (K): CA 60.366 60.366 58.531 1.835 RESID 158 (K): CB 31.575 31.575 31.572 0.003 RESID 158 (K): H 8.218 8.218 7.531 0.687 RESID 159 (Y): N 119.640 119.640 116.612 3.028 RESID 159 (Y): HA 4.029 4.029 4.239 -0.210 RESID 159 (Y): C 177.653 177.653 178.476 -0.823 RESID 159 (Y): CA 61.453 61.453 61.055 0.398 RESID 159 (Y): CB 37.566 37.566 38.617 -1.051 RESID 159 (Y): H 7.653 7.653 8.270 -0.617 RESID 160 (Q): N 117.679 117.679 117.414 0.265 RESID 160 (Q): HA 3.365 3.365 4.017 -0.652 RESID 160 (Q): C 179.001 179.001 177.680 1.321 RESID 160 (Q): CA 57.662 57.662 57.870 -0.208 RESID 160 (Q): CB 27.700 27.700 29.308 -1.608 RESID 160 (Q): H 7.681 7.681 7.984 -0.303 RESID 161 (M): N 118.199 118.199 117.219 0.980 RESID 161 (M): HA 3.694 3.694 4.433 -0.739 RESID 161 (M): C 176.401 176.401 177.455 -1.054 RESID 161 (M): CA 59.216 59.216 57.398 1.818 RESID 161 (M): CB 33.409 33.409 32.033 1.376 RESID 161 (M): H 8.180 8.180 8.327 -0.147 RESID 162 (L): N 118.957 118.957 118.394 0.563 RESID 162 (L): HA 3.837 3.837 3.913 -0.076 RESID 162 (L): C 180.283 180.283 177.831 2.452 RESID 162 (L): CA 57.917 57.917 57.505 0.412 RESID 162 (L): CB 40.995 40.995 41.085 -0.090 RESID 162 (L): H 8.075 8.075 7.248 0.827 RESID 163 (Q): N 118.336 118.336 117.839 0.497 RESID 163 (Q): HA 3.705 3.705 4.129 -0.424 RESID 163 (Q): C 177.777 177.777 177.650 0.127 RESID 163 (Q): CA 58.413 58.413 58.268 0.145 RESID 163 (Q): CB 28.600 28.600 28.245 0.354 RESID 163 (Q): H 7.942 7.942 7.820 0.122 RESID 164 (A): N 119.959 119.959 120.882 -0.923 RESID 164 (A): HA 4.042 4.042 4.377 -0.335 RESID 164 (A): C 179.262 179.262 178.993 0.269 RESID 164 (A): CA 53.989 53.989 53.687 0.302 RESID 164 (A): CB 18.630 18.630 18.953 -0.323 RESID 164 (A): H 7.799 7.799 7.929 -0.130 RESID 165 (L): N 114.998 114.998 117.159 -2.161 RESID 165 (L): HA 4.236 4.236 4.319 -0.083 RESID 165 (L): C 177.607 177.607 178.236 -0.629 RESID 165 (L): CA 55.779 55.779 57.337 -1.558 RESID 165 (L): CB 41.445 41.445 42.685 -1.240 RESID 165 (L): H 7.845 7.845 7.513 0.332 RESID 166 (T): N 111.635 111.635 108.520 3.115 RESID 166 (T): HA 4.257 4.257 4.433 -0.176 RESID 166 (T): C 174.392 174.392 175.469 -1.077 RESID 166 (T): CA 62.567 62.567 63.543 -0.976 RESID 166 (T): CB 69.866 69.866 71.017 -1.151 RESID 166 (T): H 7.411 7.411 7.919 -0.508 RESID 167 (E): N 122.576 122.576 123.719 -1.143 RESID 167 (E): HA 4.154 4.154 4.319 -0.165 RESID 167 (E): C 175.948 175.948 175.145 0.803 RESID 167 (E): CA 56.784 56.784 55.974 0.810 RESID 167 (E): CB 30.233 30.233 28.618 1.615 RESID 167 (E): H 7.887 7.887 8.098 -0.211 RESID 168 (A): N 125.918 125.918 123.864 2.054 RESID 168 (A): HA 4.504 4.504 4.872 -0.368 RESID 168 (A): C 175.126 175.126 175.595 -0.469 RESID 168 (A): CA 51.062 51.062 49.663 1.399 RESID 168 (A): CB 18.100 18.100 19.533 -1.433 RESID 168 (A): H 8.298 8.298 8.056 0.242 RESID 170 (G): CA 45.244 45.244 45.877 -0.633 RESID 171 (A): N 123.789 123.789 122.217 1.572 RESID 171 (A): HA 4.321 4.321 4.354 -0.033 RESID 171 (A): C 177.454 177.454 177.474 -0.020 RESID 171 (A): CA 52.252 52.252 52.291 -0.039 RESID 171 (A): CB 19.509 19.509 19.613 -0.104 RESID 171 (A): H 7.976 7.976 8.003 -0.027 RESID 172 (E): N 120.476 120.476 119.496 0.980 RESID 172 (E): HA 4.295 4.295 4.257 0.038 RESID 172 (E): C 176.722 176.722 176.663 0.059 RESID 172 (E): CA 57.023 57.023 56.149 0.874 RESID 172 (E): CB 30.245 30.245 29.933 0.312 RESID 172 (E): H 8.496 8.496 7.954 0.542 RESID 173 (G): N 110.561 110.561 111.579 -1.018 RESID 173 (G): C 173.221 173.221 174.592 -1.371 RESID 173 (G): CA 45.197 45.197 44.347 0.850 RESID 173 (G): H 8.224 8.224 8.061 0.163 RESID 174 (C): N 116.706 116.706 119.626 -2.920 RESID 174 (C): HA 4.447 4.447 4.514 -0.067 RESID 174 (C): C 173.522 173.522 173.886 -0.364 RESID 174 (C): CA 58.884 58.884 58.454 0.430 RESID 174 (C): CB 28.608 28.608 29.491 -0.883 RESID 174 (C): H 7.611 7.611 7.977 -0.366 RESID 175 (T): N 123.215 123.215 113.323 9.892 RESID 175 (T): HA 4.921 4.921 4.733 0.188 RESID 175 (T): C 173.513 173.513 174.004 -0.491 RESID 175 (T): CA 62.024 62.024 59.899 2.125 RESID 175 (T): CB 69.021 69.021 71.267 -2.246 RESID 175 (T): H 8.584 8.584 7.835 0.749 RESID 176 (I): N 127.792 127.792 116.128 11.664 RESID 176 (I): HA 4.448 4.448 4.568 -0.120 RESID 176 (I): C 172.845 172.845 173.907 -1.062 RESID 176 (I): CA 58.292 58.292 57.915 0.377 RESID 176 (I): CB 41.048 41.048 38.145 2.903 RESID 176 (I): H 9.262 9.262 7.744 1.518 RESID 177 (P): HA 4.563 4.563 4.676 -0.113 RESID 177 (P): C 173.505 173.505 175.752 -2.247 RESID 177 (P): CA 61.567 61.567 62.274 -0.707 RESID 177 (P): CB 31.603 31.603 32.344 -0.741 RESID 178 (L): N 129.143 129.143 124.387 4.756 RESID 178 (L): HA 4.905 4.905 4.815 0.090 RESID 178 (L): C 173.590 173.590 177.260 -3.670 RESID 178 (L): CA 53.464 53.464 53.312 0.152 RESID 178 (L): CB 43.936 43.936 43.720 0.216 RESID 178 (L): H 8.946 8.946 7.849 1.097 RESID 179 (L): N 127.853 127.853 120.584 7.269 RESID 179 (L): HA 4.721 4.721 4.771 -0.050 RESID 179 (L): C 176.082 176.082 176.141 -0.059 RESID 179 (L): CA 53.465 53.465 54.078 -0.613 RESID 179 (L): CB 40.973 40.973 43.419 -2.446 RESID 179 (L): H 8.664 8.664 7.752 0.912 RESID 180 (S): N 118.766 118.766 116.729 2.037 RESID 180 (S): C 173.905 173.905 174.706 -0.801 RESID 180 (S): CA 56.727 56.727 57.354 -0.627 RESID 180 (S): CB 64.086 64.086 63.614 0.472 RESID 180 (S): H 8.430 8.430 8.355 0.075 RESID 181 (G): C 173.975 173.975 173.884 0.091 RESID 181 (G): CA 46.084 46.084 45.447 0.637 RESID 182 (L): N 118.541 118.541 116.017 2.524 RESID 182 (L): HA 4.531 4.531 4.796 -0.265 RESID 182 (L): C 176.673 176.673 176.244 0.429 RESID 182 (L): CA 53.432 53.432 53.384 0.048 RESID 182 (L): CB 45.065 45.065 43.636 1.429 RESID 182 (L): H 7.555 7.555 7.580 -0.025 RESID 185 (A): HA 3.977 3.977 3.537 0.440 RESID 185 (A): C 177.699 177.699 176.136 1.563 RESID 185 (A): CA 53.599 53.599 51.761 1.838 RESID 185 (A): CB 18.299 18.299 16.950 1.349 RESID 186 (A): N 119.520 119.520 122.349 -2.829 RESID 186 (A): HA 4.305 4.305 4.472 -0.167 RESID 186 (A): C 176.907 176.907 177.783 -0.876 RESID 186 (A): CA 51.046 51.046 52.035 -0.989 RESID 186 (A): CB 19.892 19.892 19.943 -0.051 RESID 186 (A): H 7.671 7.671 7.506 0.165 RESID 187 (Y): N 120.874 120.874 120.717 0.157 RESID 187 (Y): HA 4.247 4.247 4.325 -0.078 RESID 187 (Y): C 174.557 174.557 174.445 0.112 RESID 187 (Y): CA 54.891 54.891 57.338 -2.447 RESID 187 (Y): CB 35.746 35.746 37.668 -1.922 RESID 187 (Y): H 7.379 7.379 7.834 -0.455 RESID 189 (P): HA 4.131 4.131 4.338 -0.207 RESID 189 (P): C 178.528 178.528 178.604 -0.076 RESID 189 (P): CA 64.545 64.545 65.051 -0.506 RESID 189 (P): CB 31.717 31.717 31.811 -0.094 RESID 190 (E): N 118.023 118.023 118.264 -0.241 RESID 190 (E): HA 3.882 3.882 4.047 -0.165 RESID 190 (E): C 177.232 177.232 177.175 0.057 RESID 190 (E): CA 59.673 59.673 58.838 0.835 RESID 190 (E): CB 28.524 28.524 28.788 -0.264 RESID 190 (E): H 9.758 9.758 8.820 0.938 RESID 191 (L): N 115.896 115.896 117.840 -1.944 RESID 191 (L): HA 4.100 4.100 4.309 -0.209 RESID 191 (L): CA 55.026 55.026 54.251 0.775 RESID 191 (L): CB 41.311 41.311 42.102 -0.791 RESID 191 (L): H 7.354 7.354 7.333 0.021 RESID 197 (V): CB 27.462 27.462 31.712 -4.250 RESID 198 (D): HA 4.646 4.646 4.825 -0.179 RESID 198 (D): C 176.459 176.459 176.190 0.269 RESID 198 (D): CA 53.739 53.739 53.917 -0.178 RESID 198 (D): CB 41.627 41.627 43.155 -1.528 RESID 199 (G): N 115.611 115.611 104.936 10.675 RESID 199 (G): C 174.025 174.025 173.361 0.664 RESID 199 (G): CA 46.239 46.239 44.685 1.554 RESID 199 (G): H 8.716 8.716 8.351 0.365 RESID 200 (R): N 118.896 118.896 119.016 -0.120 RESID 200 (R): C 176.960 176.960 175.530 1.430 RESID 200 (R): CA 56.513 56.513 55.689 0.824 RESID 200 (R): CB 30.551 30.551 30.131 0.420 RESID 200 (R): H 7.932 7.932 8.063 -0.131 RESID 203 (D): HA 5.018 5.018 4.767 0.251 RESID 203 (D): C 178.018 178.018 176.608 1.410 RESID 203 (D): CA 52.661 52.661 54.013 -1.351 RESID 203 (D): CB 40.582 40.582 40.803 -0.221 RESID 204 (G): N 108.943 108.943 106.932 2.011 RESID 204 (G): C 174.311 174.311 174.796 -0.485 RESID 204 (G): CA 46.221 46.221 44.832 1.389 RESID 204 (G): H 7.933 7.933 7.337 0.596 RESID 205 (G): N 103.691 103.691 107.141 -3.450 RESID 205 (G): C 174.783 174.783 175.160 -0.377 RESID 205 (G): CA 44.981 44.981 45.370 -0.389 RESID 205 (G): H 7.590 7.590 8.179 -0.589 RESID 206 (F): N 120.850 120.850 120.613 0.237 RESID 206 (F): C 177.316 177.316 177.495 -0.179 RESID 206 (F): CA 59.111 59.111 62.370 -3.259 RESID 206 (F): CB 34.454 34.454 38.656 -4.202 RESID 206 (F): H 7.433 7.433 7.849 -0.416 RESID 207 (R): HA 4.271 4.271 4.150 0.121 RESID 207 (R): CA 60.279 60.279 58.842 1.437 RESID 207 (R): CB 29.384 29.384 29.095 0.289 RESID 208 (Q): N 118.275 118.275 117.699 0.576 RESID 208 (Q): HA 4.036 4.036 4.064 -0.028 RESID 208 (Q): C 180.004 180.004 177.976 2.028 RESID 208 (Q): CA 59.330 59.330 58.829 0.501 RESID 208 (Q): CB 29.516 29.516 27.897 1.619 RESID 208 (Q): H 8.320 8.320 8.420 -0.100 RESID 209 (V): N 121.258 121.258 120.397 0.861 RESID 209 (V): HA 3.528 3.528 3.625 -0.097 RESID 209 (V): C 176.536 176.536 177.032 -0.496 RESID 209 (V): CA 67.469 67.469 66.142 1.327 RESID 209 (V): CB 31.019 31.019 31.747 -0.728 RESID 209 (V): H 8.269 8.269 8.048 0.221 RESID 210 (K): N 120.470 120.470 119.007 1.463 RESID 210 (K): HA 3.503 3.503 3.993 -0.490 RESID 210 (K): C 178.066 178.066 178.467 -0.401 RESID 210 (K): CA 61.018 61.018 59.524 1.494 RESID 210 (K): CB 32.018 32.018 32.099 -0.080 RESID 210 (K): H 8.227 8.227 8.024 0.203 RESID 211 (E): N 117.072 117.072 118.739 -1.667 RESID 211 (E): HA 3.892 3.892 4.029 -0.137 RESID 211 (E): C 178.952 178.952 178.474 0.478 RESID 211 (E): CA 59.375 59.375 58.755 0.620 RESID 211 (E): CB 29.266 29.266 29.224 0.042 RESID 211 (E): H 8.661 8.661 7.490 1.171 RESID 212 (A): N 123.215 123.215 122.218 0.997 RESID 212 (A): HA 4.007 4.007 4.098 -0.091 RESID 212 (A): C 180.717 180.717 180.039 0.678 RESID 212 (A): CA 55.289 55.289 55.005 0.284 RESID 212 (A): CB 18.026 18.026 18.323 -0.297 RESID 212 (A): H 8.037 8.037 7.566 0.471 RESID 213 (V): N 121.109 121.109 118.602 2.507 RESID 213 (V): HA 3.755 3.755 3.801 -0.046 RESID 213 (V): C 178.113 178.113 177.482 0.631 RESID 213 (V): CA 65.937 65.937 64.815 1.122 RESID 213 (V): CB 31.543 31.543 31.949 -0.406 RESID 213 (V): H 8.302 8.302 7.399 0.903 RESID 214 (M): N 117.106 117.106 118.519 -1.413 RESID 214 (M): HA 4.050 4.050 4.276 -0.226 RESID 214 (M): C 179.115 179.115 178.050 1.065 RESID 214 (M): CA 58.016 58.016 58.173 -0.157 RESID 214 (M): CB 30.286 30.286 31.698 -1.412 RESID 214 (M): H 8.374 8.374 7.457 0.917 RESID 215 (R): N 119.366 119.366 118.092 1.274 RESID 215 (R): HA 3.925 3.925 4.058 -0.133 RESID 215 (R): C 178.995 178.995 178.318 0.677 RESID 215 (R): CA 59.685 59.685 58.059 1.626 RESID 215 (R): CB 29.673 29.673 28.899 0.774 RESID 215 (R): H 8.214 8.214 7.758 0.456 RESID 216 (Y): N 119.622 119.622 120.839 -1.217 RESID 216 (Y): HA 4.113 4.113 4.378 -0.265 RESID 216 (Y): C 179.316 179.316 176.715 2.601 RESID 216 (Y): CA 62.067 62.067 60.605 1.462 RESID 216 (Y): CB 38.004 38.004 38.403 -0.399 RESID 216 (Y): H 7.561 7.561 7.580 -0.019 RESID 217 (L): N 119.966 119.966 119.603 0.363 RESID 217 (L): HA 3.486 3.486 3.509 -0.023 RESID 217 (L): C 179.705 179.705 178.861 0.844 RESID 217 (L): CA 57.590 57.590 57.355 0.235 RESID 217 (L): CB 40.983 40.983 41.341 -0.358 RESID 217 (L): H 8.656 8.656 7.759 0.897 RESID 218 (Q): N 117.026 117.026 118.292 -1.266 RESID 218 (Q): HA 3.985 3.985 3.906 0.079 RESID 218 (Q): C 177.092 177.092 178.298 -1.206 RESID 218 (Q): CA 57.702 57.702 58.791 -1.089 RESID 218 (Q): CB 28.273 28.273 28.128 0.145 RESID 218 (Q): H 7.808 7.808 7.584 0.224 RESID 219 (T): N 109.130 109.130 115.080 -5.950 RESID 219 (T): HA 4.180 4.180 4.155 0.025 RESID 219 (T): C 174.675 174.675 174.927 -0.252 RESID 219 (T): CA 62.634 62.634 64.201 -1.567 RESID 219 (T): CB 69.779 69.779 68.402 1.377 RESID 219 (T): H 7.553 7.553 7.627 -0.074 RESID 220 (L): N 121.510 121.510 123.813 -2.303 RESID 220 (L): HA 4.133 4.133 4.552 -0.419 RESID 220 (L): C 176.562 176.562 175.948 0.614 RESID 220 (L): CA 54.529 54.529 54.199 0.330 RESID 220 (L): CB 41.418 41.418 40.420 0.998 RESID 220 (L): H 6.886 6.886 7.857 -0.971 N HA C CA CB H RESID 83 (S): -2.527 -0.225 -1.138 0.930 -0.216 -0.726 RESID 84 (K): -3.567 ----- -0.067 -1.256 1.882 -0.743 RESID 85 (D): 0.531 ----- ----- ----- ----- -0.295 RESID 86 (Y): -7.457 -0.335 ----- -0.466 0.823 -0.115 RESID 87 (D): -2.849 0.113 0.800 1.606 0.178 0.016 RESID 88 (V): -2.469 0.030 -0.931 -1.178 0.079 0.539 RESID 89 (C): 0.524 -0.099 2.119 0.380 -2.149 -0.132 RESID 90 (V): 1.389 0.148 -0.368 1.389 -0.171 0.006 RESID 91 (C): 0.454 0.230 -0.491 0.966 1.271 0.633 RESID 92 (H): 1.330 0.461 0.100 -0.307 3.399 0.728 RESID 93 (S): 4.713 ----- ----- 1.841 0.729 1.833 RESID 94 (E): ----- 0.059 1.132 2.188 0.313 ----- RESID 95 (E): -2.588 0.035 0.129 -0.402 1.606 0.510 RESID 96 (D): -0.625 0.149 -2.410 -0.084 1.971 -0.056 RESID 97 (L): 0.430 -0.933 -0.753 0.458 0.586 -0.357 RESID 98 (V): -0.850 -0.556 -0.439 2.009 0.256 0.270 RESID 99 (A): -0.614 0.105 0.281 -0.106 0.116 -0.066 RESID 100 (A): -1.748 0.515 0.157 -0.073 0.757 -0.169 RESID 101 (Q): 1.071 -0.210 1.654 -0.187 -0.304 0.667 RESID 102 (D): 1.879 -0.008 0.814 0.502 -1.219 1.327 RESID 103 (L): 3.136 -1.078 -0.609 -0.135 -2.059 0.515 RESID 104 (V): 1.314 -0.577 0.012 2.825 -0.595 0.028 RESID 105 (S): -1.719 0.131 0.815 0.242 -0.135 0.661 RESID 106 (Y): 3.326 -0.130 0.334 -0.964 0.767 0.913 RESID 107 (L): 0.974 -0.514 0.008 1.380 0.020 0.855 RESID 108 (E): 0.552 0.300 -0.163 -0.122 0.305 0.322 RESID 109 (G): -1.777 ----- 1.104 0.537 ----- 0.044 RESID 111 (T): ----- -0.136 ----- -0.403 0.338 ----- RESID 112 (A): ----- 0.115 -0.512 -0.186 -0.347 ----- RESID 113 (S): 2.627 0.034 0.713 0.235 0.786 0.235 RESID 114 (L): -2.521 -0.362 0.332 -0.155 -0.916 -0.643 RESID 115 (R): -0.970 0.355 2.087 -0.682 -2.254 1.101 RESID 116 (A): 4.099 1.129 -2.328 -0.646 3.613 1.584 RESID 117 (F): -0.127 -0.198 -0.538 -0.587 -0.596 -0.236 RESID 118 (L): 3.783 ----- -0.747 -0.687 -5.059 -0.049 RESID 119 (Q): ----- ----- ----- 2.309 ----- ----- RESID 120 (L): 6.198 -0.330 -0.515 -0.595 -0.668 0.509 RESID 121 (R): -1.381 -0.824 0.453 -0.678 -1.326 -0.237 RESID 122 (D): 1.415 -0.489 ----- 0.135 -1.692 -1.196 RESID 123 (A): -0.434 -0.331 0.323 1.024 -0.854 0.090 RESID 124 (T): 1.656 -0.192 -0.340 0.422 1.217 0.037 RESID 128 (A): ----- -0.482 -0.597 1.062 -0.781 ----- RESID 129 (I): 2.349 -0.275 0.473 0.588 -0.347 0.179 RESID 130 (V): 2.212 -0.106 -0.361 -0.502 0.119 0.000 RESID 136 (A): ----- -0.026 ----- 0.556 0.391 ----- RESID 137 (L): 1.750 ----- ----- ----- -0.071 -0.029 RESID 139 (S): ----- -0.005 -0.930 0.601 1.396 ----- RESID 140 (S): -2.741 0.550 1.050 -1.981 0.968 -0.181 RESID 141 (H): 0.964 -0.019 0.932 2.305 1.215 -1.425 RESID 142 (C): -5.911 0.826 1.961 -1.482 1.182 0.363 RESID 143 (R): 1.179 0.148 -0.189 -0.253 -1.861 0.670 RESID 144 (V): 1.712 0.632 1.354 -1.695 1.457 0.711 RESID 145 (L): -3.332 -0.180 -2.405 -0.360 -0.815 -0.166 RESID 146 (L): 5.085 -0.337 -2.530 -0.255 -0.482 -0.092 RESID 147 (I): 11.116 -1.493 -2.674 3.635 -5.561 0.910 RESID 148 (T): 7.387 ----- -0.040 -0.080 0.310 -1.164 RESID 149 (P): ----- -0.213 1.791 0.984 -0.079 ----- RESID 150 (G): -1.863 ----- 1.492 1.605 ----- -0.042 RESID 151 (F): 5.363 -0.141 -1.077 2.300 0.913 0.244 RESID 152 (L): -5.760 -0.283 0.939 -0.036 -0.359 -0.232 RESID 153 (Q): -1.418 0.243 -1.198 -1.616 1.228 -0.687 RESID 154 (D): 1.206 0.288 -2.023 -2.870 1.702 -0.082 RESID 155 (P): ----- -0.396 0.588 -0.420 0.148 ----- RESID 156 (W): -0.992 -0.179 0.273 0.875 -0.535 -0.196 RESID 157 (C): 3.126 1.425 -0.374 -0.006 -1.185 -1.062 RESID 158 (K): -3.205 -0.466 0.461 1.835 0.003 0.687 RESID 159 (Y): 3.028 -0.210 -0.823 0.398 -1.051 -0.617 RESID 160 (Q): 0.265 -0.652 1.321 -0.208 -1.608 -0.303 RESID 161 (M): 0.980 -0.739 -1.054 1.818 1.376 -0.147 RESID 162 (L): 0.563 -0.076 2.452 0.412 -0.090 0.827 RESID 163 (Q): 0.497 -0.424 0.127 0.145 0.354 0.122 RESID 164 (A): -0.923 -0.335 0.269 0.302 -0.323 -0.130 RESID 165 (L): -2.161 -0.083 -0.629 -1.558 -1.240 0.332 RESID 166 (T): 3.115 -0.176 -1.077 -0.976 -1.151 -0.508 RESID 167 (E): -1.143 -0.165 0.803 0.810 1.615 -0.211 RESID 168 (A): 2.054 -0.368 -0.469 1.399 -1.433 0.242 RESID 170 (G): ----- ----- ----- -0.633 ----- ----- RESID 171 (A): 1.572 -0.033 -0.020 -0.039 -0.104 -0.027 RESID 172 (E): 0.980 0.038 0.059 0.874 0.312 0.542 RESID 173 (G): -1.018 ----- -1.371 0.850 ----- 0.163 RESID 174 (C): -2.920 -0.067 -0.364 0.430 -0.883 -0.366 RESID 175 (T): 9.892 0.188 -0.491 2.125 -2.246 0.749 RESID 176 (I): 11.664 -0.120 -1.062 0.377 2.903 1.518 RESID 177 (P): ----- -0.113 -2.247 -0.707 -0.741 ----- RESID 178 (L): 4.756 0.090 -3.670 0.152 0.216 1.097 RESID 179 (L): 7.269 -0.050 -0.059 -0.613 -2.446 0.912 RESID 180 (S): 2.037 ----- -0.801 -0.627 0.472 0.075 RESID 181 (G): ----- ----- 0.091 0.637 ----- ----- RESID 182 (L): 2.524 -0.265 0.429 0.048 1.429 -0.025 RESID 185 (A): ----- 0.440 1.563 1.838 1.349 ----- RESID 186 (A): -2.829 -0.167 -0.876 -0.989 -0.051 0.165 RESID 187 (Y): 0.157 -0.078 0.112 -2.447 -1.922 -0.455 RESID 189 (P): ----- -0.207 -0.076 -0.506 -0.094 ----- RESID 190 (E): -0.241 -0.165 0.057 0.835 -0.264 0.938 RESID 191 (L): -1.944 -0.209 ----- 0.775 -0.791 0.021 RESID 197 (V): ----- ----- ----- ----- -4.250 ----- RESID 198 (D): ----- -0.179 0.269 -0.178 -1.528 ----- RESID 199 (G): 10.675 ----- 0.664 1.554 ----- 0.365 RESID 200 (R): -0.120 ----- 1.430 0.824 0.420 -0.131 RESID 203 (D): ----- 0.251 1.410 -1.351 -0.221 ----- RESID 204 (G): 2.011 ----- -0.485 1.389 ----- 0.596 RESID 205 (G): -3.450 ----- -0.377 -0.389 ----- -0.589 RESID 206 (F): 0.237 ----- -0.179 -3.259 -4.202 -0.416 RESID 207 (R): ----- 0.121 ----- 1.437 0.289 ----- RESID 208 (Q): 0.576 -0.028 2.028 0.501 1.619 -0.100 RESID 209 (V): 0.861 -0.097 -0.496 1.327 -0.728 0.221 RESID 210 (K): 1.463 -0.490 -0.401 1.494 -0.080 0.203 RESID 211 (E): -1.667 -0.137 0.478 0.620 0.042 1.171 RESID 212 (A): 0.997 -0.091 0.678 0.284 -0.297 0.471 RESID 213 (V): 2.507 -0.046 0.631 1.122 -0.406 0.903 RESID 214 (M): -1.413 -0.226 1.065 -0.157 -1.412 0.917 RESID 215 (R): 1.274 -0.133 0.677 1.626 0.774 0.456 RESID 216 (Y): -1.217 -0.265 2.601 1.462 -0.399 -0.019 RESID 217 (L): 0.363 -0.023 0.844 0.235 -0.358 0.897 RESID 218 (Q): -1.266 0.079 -1.206 -1.089 0.145 0.224 RESID 219 (T): -5.950 0.025 -0.252 -1.567 1.377 -0.074 RESID 220 (L): -2.303 -0.419 0.614 0.330 0.998 -0.971 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 99 Average Difference: -0.678 +/- 3.411 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 115 Average Difference: 0.079 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 106 Average Difference: 0.007 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 115 Average Difference: -0.222 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 108 Average Difference: 0.156 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 99 Average Difference: -0.160 +/- 0.610 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.730 0.073 RESID 82 (W): C 175.458 175.458 177.230 -1.772 RESID 82 (W): CA 55.726 55.726 57.815 -2.089 RESID 82 (W): CB 28.292 28.292 29.547 -1.255 RESID 83 (S): N 115.142 115.142 115.719 -0.577 RESID 83 (S): HA 4.341 4.341 4.654 -0.313 RESID 83 (S): C 173.515 173.515 174.843 -1.328 RESID 83 (S): CA 60.090 60.090 58.906 1.184 RESID 83 (S): CB 63.720 63.720 63.993 -0.273 RESID 83 (S): H 7.703 7.703 8.598 -0.895 RESID 84 (K): N 117.459 117.459 119.374 -1.915 RESID 84 (K): C 175.682 175.682 175.914 -0.232 RESID 84 (K): CA 54.556 54.556 55.310 -0.754 RESID 84 (K): CB 35.909 35.909 35.088 0.821 RESID 84 (K): H 7.051 7.051 8.101 -1.050 RESID 85 (D): N 120.354 120.354 120.202 0.152 RESID 85 (D): H 8.430 8.430 8.784 -0.354 RESID 86 (Y): N 111.899 111.899 118.196 -6.297 RESID 86 (Y): HA 4.625 4.625 4.987 -0.362 RESID 86 (Y): CA 56.601 56.601 56.574 0.027 RESID 86 (Y): CB 41.643 41.643 41.315 0.328 RESID 86 (Y): H 7.789 7.789 7.545 0.243 RESID 87 (D): N 118.283 118.283 121.682 -3.399 RESID 87 (D): HA 5.108 5.108 5.112 -0.004 RESID 87 (D): C 176.004 176.004 174.919 1.085 RESID 87 (D): CA 57.287 57.287 55.015 2.272 RESID 87 (D): CB 44.463 44.463 44.073 0.390 RESID 87 (D): H 9.478 9.478 9.435 0.043 RESID 88 (V): N 116.247 116.247 117.554 -1.307 RESID 88 (V): HA 4.794 4.794 4.827 -0.033 RESID 88 (V): C 172.171 172.171 173.328 -1.157 RESID 88 (V): CA 60.265 60.265 60.367 -0.102 RESID 88 (V): CB 36.044 36.044 35.240 0.804 RESID 88 (V): H 8.396 8.396 7.770 0.626 RESID 89 (C): N 125.782 125.782 125.400 0.382 RESID 89 (C): HA 4.498 4.498 4.623 -0.125 RESID 89 (C): C 174.512 174.512 172.613 1.899 RESID 89 (C): CA 55.754 55.754 55.326 0.428 RESID 89 (C): CB 28.721 28.721 30.376 -1.655 RESID 89 (C): H 8.214 8.214 8.071 0.143 RESID 90 (V): N 129.031 129.031 126.798 2.233 RESID 90 (V): HA 4.535 4.535 4.566 -0.031 RESID 90 (V): C 173.477 173.477 174.405 -0.928 RESID 90 (V): CA 61.937 61.937 60.920 1.017 RESID 90 (V): CB 32.952 32.952 33.121 -0.169 RESID 90 (V): H 8.779 8.779 8.466 0.313 RESID 91 (C): N 130.380 130.380 130.654 -0.274 RESID 91 (C): HA 4.950 4.950 4.680 0.270 RESID 91 (C): C 172.763 172.763 173.316 -0.553 RESID 91 (C): CA 58.151 58.151 58.077 0.074 RESID 91 (C): CB 28.404 28.404 28.010 0.394 RESID 91 (C): H 9.138 9.138 8.474 0.664 RESID 92 (H): N 125.262 125.262 125.357 -0.095 RESID 92 (H): HA 5.514 5.514 4.887 0.627 RESID 92 (H): C 173.125 173.125 173.558 -0.433 RESID 92 (H): CA 53.678 53.678 54.250 -0.572 RESID 92 (H): CB 34.880 34.880 31.479 3.401 RESID 92 (H): H 8.985 8.985 8.269 0.716 RESID 93 (S): N 118.636 118.636 114.820 3.816 RESID 93 (S): CA 58.312 58.312 57.988 0.324 RESID 93 (S): CB 64.958 64.958 64.022 0.936 RESID 93 (S): H 10.453 10.453 8.643 1.810 RESID 94 (E): HA 4.025 4.025 3.930 0.095 RESID 94 (E): C 178.683 178.683 177.805 0.878 RESID 94 (E): CA 60.451 60.451 58.495 1.956 RESID 94 (E): CB 29.496 29.496 29.086 0.410 RESID 95 (E): N 117.324 117.324 120.032 -2.708 RESID 95 (E): HA 4.230 4.230 4.147 0.083 RESID 95 (E): C 176.950 176.950 176.741 0.209 RESID 95 (E): CA 57.986 57.986 58.395 -0.409 RESID 95 (E): CB 30.724 30.724 29.045 1.679 RESID 95 (E): H 8.485 8.485 8.520 -0.035 RESID 96 (D): N 118.103 118.103 118.923 -0.820 RESID 96 (D): HA 5.171 5.171 5.059 0.112 RESID 96 (D): C 174.269 174.269 176.846 -2.577 RESID 96 (D): CA 53.375 53.375 53.629 -0.254 RESID 96 (D): CB 43.093 43.093 41.811 1.282 RESID 96 (D): H 7.511 7.511 7.553 -0.042 RESID 97 (L): N 120.251 120.251 119.937 0.314 RESID 97 (L): HA 3.484 3.484 4.384 -0.900 RESID 97 (L): C 176.892 176.892 177.689 -0.797 RESID 97 (L): CA 59.118 59.118 58.585 0.533 RESID 97 (L): CB 42.247 42.247 41.615 0.632 RESID 97 (L): H 7.115 7.115 7.341 -0.226 RESID 98 (V): N 117.053 117.053 118.222 -1.169 RESID 98 (V): HA 3.561 3.561 4.015 -0.454 RESID 98 (V): C 177.735 177.735 177.978 -0.243 RESID 98 (V): CA 67.042 67.042 65.162 1.880 RESID 98 (V): CB 30.891 30.891 30.655 0.236 RESID 98 (V): H 8.289 8.289 7.984 0.305 RESID 99 (A): N 122.277 122.277 122.878 -0.601 RESID 99 (A): HA 4.212 4.212 4.076 0.136 RESID 99 (A): C 179.621 179.621 179.274 0.347 RESID 99 (A): CA 55.002 55.002 55.062 -0.060 RESID 99 (A): CB 18.320 18.320 18.131 0.189 RESID 99 (A): H 7.724 7.724 7.766 -0.042 RESID 100 (A): N 119.565 119.565 120.842 -1.277 RESID 100 (A): HA 4.237 4.237 3.722 0.515 RESID 100 (A): C 179.256 179.256 179.351 -0.095 RESID 100 (A): CA 55.235 55.235 54.951 0.284 RESID 100 (A): CB 18.565 18.565 17.616 0.949 RESID 100 (A): H 8.033 8.033 8.251 -0.218 RESID 101 (Q): N 118.001 118.001 116.990 1.011 RESID 101 (Q): HA 3.770 3.770 3.959 -0.189 RESID 101 (Q): C 179.423 179.423 177.739 1.684 RESID 101 (Q): CA 58.715 58.715 58.874 -0.159 RESID 101 (Q): CB 28.058 28.058 28.353 -0.295 RESID 101 (Q): H 8.662 8.662 7.978 0.684 RESID 102 (D): N 122.430 122.430 119.332 3.098 RESID 102 (D): HA 4.425 4.425 4.405 0.020 RESID 102 (D): C 179.197 179.197 178.169 1.028 RESID 102 (D): CA 57.397 57.397 57.053 0.344 RESID 102 (D): CB 39.585 39.585 40.711 -1.126 RESID 102 (D): H 8.732 8.732 7.518 1.214 RESID 103 (L): N 124.170 124.170 120.964 3.206 RESID 103 (L): HA 3.303 3.303 4.279 -0.976 RESID 103 (L): C 178.120 178.120 178.326 -0.206 RESID 103 (L): CA 57.766 57.766 57.592 0.174 RESID 103 (L): CB 39.593 39.593 41.808 -2.215 RESID 103 (L): H 8.131 8.131 7.461 0.670 RESID 104 (V): N 120.291 120.291 118.161 2.130 RESID 104 (V): HA 3.141 3.141 3.724 -0.583 RESID 104 (V): C 177.461 177.461 177.485 -0.024 RESID 104 (V): CA 68.307 68.307 65.535 2.772 RESID 104 (V): CB 31.147 31.147 30.773 0.374 RESID 104 (V): H 8.093 8.093 7.820 0.273 RESID 105 (S): N 114.019 114.019 115.073 -1.054 RESID 105 (S): HA 4.247 4.247 4.109 0.138 RESID 105 (S): C 177.401 177.401 176.195 1.206 RESID 105 (S): CA 61.824 61.824 61.241 0.583 RESID 105 (S): CB 62.704 62.704 62.710 -0.006 RESID 105 (S): H 8.473 8.473 7.740 0.733 RESID 106 (Y): N 123.457 123.457 119.149 4.308 RESID 106 (Y): HA 4.110 4.110 4.286 -0.176 RESID 106 (Y): C 178.447 178.447 178.040 0.407 RESID 106 (Y): CA 60.894 60.894 61.414 -0.520 RESID 106 (Y): CB 38.912 38.912 38.749 0.163 RESID 106 (Y): H 8.301 8.301 7.471 0.830 RESID 107 (L): N 119.240 119.240 116.976 2.264 RESID 107 (L): HA 3.705 3.705 4.237 -0.532 RESID 107 (L): C 179.123 179.123 179.064 0.059 RESID 107 (L): CA 57.949 57.949 57.742 0.207 RESID 107 (L): CB 40.696 40.696 41.380 -0.684 RESID 107 (L): H 8.547 8.547 7.582 0.965 RESID 108 (E): N 119.005 119.005 118.819 0.186 RESID 108 (E): HA 4.585 4.585 4.353 0.232 RESID 108 (E): C 178.348 178.348 177.687 0.661 RESID 108 (E): CA 58.654 58.654 58.190 0.464 RESID 108 (E): CB 30.190 30.190 29.658 0.532 RESID 108 (E): H 8.576 8.576 8.452 0.124 RESID 109 (G): N 105.353 105.353 106.402 -1.049 RESID 109 (G): C 174.390 174.390 173.446 0.944 RESID 109 (G): CA 45.229 45.229 44.511 0.718 RESID 109 (G): H 7.726 7.726 7.247 0.479 RESID 111 (T): HA 4.114 4.114 4.165 -0.051 RESID 111 (T): CA 64.024 64.024 64.683 -0.659 RESID 111 (T): CB 68.900 68.900 68.225 0.675 RESID 112 (A): HA 4.294 4.294 3.998 0.296 RESID 112 (A): C 176.614 176.614 177.406 -0.792 RESID 112 (A): CA 52.678 52.678 53.525 -0.847 RESID 112 (A): CB 18.862 18.862 19.165 -0.303 RESID 113 (S): N 113.402 113.402 109.675 3.727 RESID 113 (S): HA 4.073 4.073 4.008 0.065 RESID 113 (S): C 174.486 174.486 173.758 0.728 RESID 113 (S): CA 58.596 58.596 58.853 -0.257 RESID 113 (S): CB 62.203 62.203 61.495 0.708 RESID 113 (S): H 8.107 8.107 7.998 0.109 RESID 114 (L): N 119.004 119.004 121.192 -2.188 RESID 114 (L): HA 4.115 4.115 4.348 -0.233 RESID 114 (L): C 175.657 175.657 176.070 -0.413 RESID 114 (L): CA 54.419 54.419 55.367 -0.948 RESID 114 (L): CB 43.183 43.183 43.350 -0.168 RESID 114 (L): H 7.184 7.184 7.670 -0.486 RESID 115 (R): N 122.105 122.105 121.489 0.616 RESID 115 (R): HA 4.898 4.898 4.924 -0.026 RESID 115 (R): C 176.534 176.534 174.280 2.254 RESID 115 (R): CA 54.453 54.453 55.345 -0.892 RESID 115 (R): CB 29.988 29.988 32.133 -2.145 RESID 115 (R): H 9.724 9.724 8.705 1.019 RESID 116 (A): N 131.894 131.894 127.913 3.981 RESID 116 (A): HA 6.227 6.227 5.237 0.990 RESID 116 (A): C 174.376 174.376 176.444 -2.068 RESID 116 (A): CA 50.044 50.044 50.467 -0.423 RESID 116 (A): CB 24.421 24.421 21.276 3.145 RESID 116 (A): H 9.955 9.955 8.410 1.545 RESID 117 (F): N 116.116 116.116 115.466 0.650 RESID 117 (F): HA 4.766 4.766 4.946 -0.180 RESID 117 (F): C 172.358 172.358 172.826 -0.468 RESID 117 (F): CA 55.508 55.508 56.250 -0.742 RESID 117 (F): CB 41.139 41.139 41.405 -0.266 RESID 117 (F): H 8.078 8.078 8.535 -0.457 RESID 118 (L): N 120.827 120.827 115.051 5.776 RESID 118 (L): C 175.450 175.450 175.640 -0.190 RESID 118 (L): CA 53.237 53.237 53.765 -0.528 RESID 118 (L): CB 40.511 40.511 44.832 -4.321 RESID 118 (L): H 8.249 8.249 8.315 -0.066 RESID 119 (Q): CA 57.033 57.033 54.949 2.084 RESID 120 (L): N 129.555 129.555 123.435 6.120 RESID 120 (L): HA 4.252 4.252 4.415 -0.163 RESID 120 (L): C 176.783 176.783 177.605 -0.822 RESID 120 (L): CA 54.391 54.391 54.779 -0.388 RESID 120 (L): CB 42.611 42.611 42.961 -0.350 RESID 120 (L): H 8.887 8.887 8.459 0.428 RESID 121 (R): N 122.844 122.844 123.863 -1.019 RESID 121 (R): HA 3.447 3.447 4.201 -0.754 RESID 121 (R): C 175.707 175.707 175.253 0.454 RESID 121 (R): CA 55.792 55.792 56.485 -0.693 RESID 121 (R): CB 29.488 29.488 30.584 -1.095 RESID 121 (R): H 8.189 8.189 8.578 -0.389 RESID 122 (D): N 121.253 121.253 121.058 0.195 RESID 122 (D): HA 4.420 4.420 4.797 -0.377 RESID 122 (D): CA 53.749 53.749 53.570 0.179 RESID 122 (D): CB 41.493 41.493 42.849 -1.356 RESID 122 (D): H 7.347 7.347 8.498 -1.151 RESID 123 (A): N 124.178 124.178 127.272 -3.094 RESID 123 (A): HA 4.295 4.295 4.519 -0.224 RESID 123 (A): C 177.581 177.581 177.608 -0.027 RESID 123 (A): CA 52.257 52.257 52.097 0.160 RESID 123 (A): CB 19.436 19.436 19.414 0.022 RESID 123 (A): H 8.132 8.132 8.399 -0.267 RESID 124 (T): N 115.749 115.749 117.575 -1.826 RESID 124 (T): HA 4.458 4.458 4.631 -0.173 RESID 124 (T): C 173.228 173.228 174.660 -1.432 RESID 124 (T): CA 60.060 60.060 59.450 0.610 RESID 124 (T): CB 69.431 69.431 68.740 0.691 RESID 124 (T): H 8.215 8.215 8.040 0.175 RESID 128 (A): HA 4.232 4.232 4.448 -0.216 RESID 128 (A): C 177.493 177.493 176.680 0.813 RESID 128 (A): CA 52.299 52.299 52.681 -0.382 RESID 128 (A): CB 19.270 19.270 19.274 -0.004 RESID 129 (I): N 119.862 119.862 119.745 0.117 RESID 129 (I): HA 4.064 4.064 4.558 -0.494 RESID 129 (I): C 176.394 176.394 175.255 1.139 RESID 129 (I): CA 61.118 61.118 59.767 1.351 RESID 129 (I): CB 38.250 38.250 38.861 -0.611 RESID 129 (I): H 8.082 8.082 7.689 0.393 RESID 130 (V): N 123.792 123.792 122.195 1.597 RESID 130 (V): HA 4.074 4.074 4.079 -0.005 RESID 130 (V): C 175.993 175.993 175.658 0.335 RESID 130 (V): CA 62.289 62.289 63.033 -0.744 RESID 130 (V): CB 32.667 32.667 32.389 0.278 RESID 130 (V): H 8.131 8.131 8.331 -0.200 RESID 136 (A): HA 4.167 4.167 4.169 -0.002 RESID 136 (A): CA 54.496 54.496 54.547 -0.051 RESID 136 (A): CB 18.948 18.948 19.055 -0.107 RESID 137 (L): N 119.739 119.739 118.381 1.358 RESID 137 (L): CB 41.563 41.563 41.542 0.021 RESID 137 (L): H 8.370 8.370 8.242 0.128 RESID 139 (S): HA 4.585 4.585 4.510 0.075 RESID 139 (S): C 172.668 172.668 174.937 -2.269 RESID 139 (S): CA 58.298 58.298 59.948 -1.650 RESID 139 (S): CB 64.540 64.540 63.690 0.850 RESID 140 (S): N 112.587 112.587 115.602 -3.015 RESID 140 (S): HA 5.345 5.345 4.562 0.783 RESID 140 (S): C 174.766 174.766 174.236 0.530 RESID 140 (S): CA 55.766 55.766 59.672 -3.906 RESID 140 (S): CB 66.394 66.394 64.140 2.254 RESID 140 (S): H 7.456 7.456 7.917 -0.461 RESID 141 (H): N 121.856 121.856 118.352 3.504 RESID 141 (H): HA 4.506 4.506 4.711 -0.205 RESID 141 (H): C 175.640 175.640 175.093 0.547 RESID 141 (H): CA 60.274 60.274 58.851 1.423 RESID 141 (H): CB 32.429 32.429 32.062 0.367 RESID 141 (H): H 7.473 7.473 8.799 -1.326 RESID 142 (C): N 110.991 110.991 115.880 -4.889 RESID 142 (C): HA 5.275 5.275 4.961 0.314 RESID 142 (C): C 174.362 174.362 172.630 1.732 RESID 142 (C): CA 56.113 56.113 58.028 -1.915 RESID 142 (C): CB 31.385 31.385 30.313 1.072 RESID 142 (C): H 7.804 7.804 7.374 0.430 RESID 143 (R): N 123.094 123.094 120.418 2.676 RESID 143 (R): HA 5.174 5.174 4.905 0.269 RESID 143 (R): C 174.735 174.735 174.298 0.437 RESID 143 (R): CA 54.391 54.391 54.571 -0.180 RESID 143 (R): CB 33.087 33.087 34.028 -0.941 RESID 143 (R): H 8.869 8.869 8.438 0.431 RESID 144 (V): N 124.468 124.468 123.186 1.282 RESID 144 (V): HA 4.859 4.859 4.195 0.664 RESID 144 (V): C 175.013 175.013 174.455 0.558 RESID 144 (V): CA 59.762 59.762 61.705 -1.943 RESID 144 (V): CB 34.531 34.531 31.964 2.567 RESID 144 (V): H 8.834 8.834 8.246 0.588 RESID 145 (L): N 125.706 125.706 129.951 -4.245 RESID 145 (L): HA 4.679 4.679 5.182 -0.503 RESID 145 (L): C 173.219 173.219 175.046 -1.827 RESID 145 (L): CA 52.957 52.957 53.433 -0.476 RESID 145 (L): CB 42.374 42.374 45.673 -3.299 RESID 145 (L): H 7.606 7.606 7.927 -0.321 RESID 146 (L): N 128.106 128.106 124.178 3.928 RESID 146 (L): HA 4.516 4.516 4.834 -0.318 RESID 146 (L): C 172.850 172.850 175.172 -2.322 RESID 146 (L): CA 53.971 53.971 54.426 -0.455 RESID 146 (L): CB 40.883 40.883 42.135 -1.252 RESID 146 (L): H 8.387 8.387 7.876 0.511 RESID 147 (I): N 127.527 127.527 116.794 10.733 RESID 147 (I): HA 3.020 3.020 4.661 -1.641 RESID 147 (I): C 172.132 172.132 174.028 -1.896 RESID 147 (I): CA 63.327 63.327 60.047 3.280 RESID 147 (I): CB 35.498 35.498 41.237 -5.739 RESID 147 (I): H 8.814 8.814 7.685 1.129 RESID 148 (T): N 118.762 118.762 109.855 8.907 RESID 148 (T): C 174.584 174.584 174.150 0.434 RESID 148 (T): CA 58.211 58.211 59.105 -0.894 RESID 148 (T): CB 69.535 69.535 70.156 -0.621 RESID 148 (T): H 6.912 6.912 8.238 -1.326 RESID 149 (P): HA 4.208 4.208 4.381 -0.173 RESID 149 (P): C 179.695 179.695 177.749 1.946 RESID 149 (P): CA 66.025 66.025 64.288 1.736 RESID 149 (P): CB 31.559 31.559 31.661 -0.102 RESID 150 (G): N 105.134 105.134 105.385 -0.251 RESID 150 (G): C 176.935 176.935 175.537 1.398 RESID 150 (G): CA 46.918 46.918 45.630 1.288 RESID 150 (G): H 8.405 8.405 7.610 0.795 RESID 151 (F): N 124.888 124.888 121.957 2.931 RESID 151 (F): HA 4.240 4.240 4.382 -0.142 RESID 151 (F): C 176.815 176.815 177.799 -0.984 RESID 151 (F): CA 61.221 61.221 61.372 -0.151 RESID 151 (F): CB 40.348 40.348 39.822 0.526 RESID 151 (F): H 8.308 8.308 8.212 0.096 RESID 152 (L): N 112.498 112.498 118.859 -6.361 RESID 152 (L): HA 4.011 4.011 4.244 -0.233 RESID 152 (L): C 177.698 177.698 177.202 0.496 RESID 152 (L): CA 56.477 56.477 56.867 -0.390 RESID 152 (L): CB 41.368 41.368 42.136 -0.768 RESID 152 (L): H 7.641 7.641 7.857 -0.216 RESID 153 (Q): N 114.736 114.736 115.152 -0.416 RESID 153 (Q): HA 4.322 4.322 4.146 0.176 RESID 153 (Q): C 174.854 174.854 176.063 -1.209 RESID 153 (Q): CA 55.196 55.196 56.331 -1.135 RESID 153 (Q): CB 29.661 29.661 28.189 1.472 RESID 153 (Q): H 7.250 7.250 7.755 -0.505 RESID 154 (D): N 123.331 123.331 123.201 0.130 RESID 154 (D): HA 5.113 5.113 4.825 0.288 RESID 154 (D): C 174.343 174.343 176.384 -2.041 RESID 154 (D): CA 50.752 50.752 53.423 -2.671 RESID 154 (D): CB 43.223 43.223 41.904 1.319 RESID 154 (D): H 7.402 7.402 7.679 -0.277 RESID 155 (P): HA 4.105 4.105 4.512 -0.407 RESID 155 (P): C 179.251 179.251 178.573 0.678 RESID 155 (P): CA 65.219 65.219 65.514 -0.295 RESID 155 (P): CB 32.301 32.301 32.084 0.216 RESID 156 (W): N 120.289 120.289 122.054 -1.765 RESID 156 (W): HA 4.238 4.238 4.437 -0.199 RESID 156 (W): C 178.474 178.474 178.126 0.348 RESID 156 (W): CA 62.196 62.196 60.767 1.429 RESID 156 (W): CB 28.856 28.856 29.499 -0.643 RESID 156 (W): H 8.264 8.264 8.308 -0.044 RESID 157 (C): N 120.377 120.377 115.882 4.495 RESID 157 (C): HA 5.470 5.470 4.168 1.302 RESID 157 (C): C 176.357 176.357 176.893 -0.536 RESID 157 (C): CA 63.840 63.840 60.719 3.121 RESID 157 (C): CB 25.771 25.771 27.530 -1.759 RESID 157 (C): H 7.722 7.722 8.179 -0.457 RESID 158 (K): N 118.119 118.119 122.502 -4.383 RESID 158 (K): HA 3.566 3.566 4.012 -0.446 RESID 158 (K): C 178.199 178.199 177.700 0.499 RESID 158 (K): CA 60.366 60.366 58.819 1.547 RESID 158 (K): CB 31.575 31.575 31.466 0.109 RESID 158 (K): H 8.218 8.218 8.214 0.004 RESID 159 (Y): N 119.640 119.640 116.175 3.465 RESID 159 (Y): HA 4.029 4.029 4.268 -0.239 RESID 159 (Y): C 177.653 177.653 177.213 0.440 RESID 159 (Y): CA 61.453 61.453 61.000 0.453 RESID 159 (Y): CB 37.566 37.566 38.365 -0.799 RESID 159 (Y): H 7.653 7.653 7.694 -0.041 RESID 160 (Q): N 117.679 117.679 116.805 0.874 RESID 160 (Q): HA 3.365 3.365 4.118 -0.753 RESID 160 (Q): C 179.001 179.001 177.909 1.092 RESID 160 (Q): CA 57.662 57.662 57.618 0.044 RESID 160 (Q): CB 27.700 27.700 29.387 -1.687 RESID 160 (Q): H 7.681 7.681 7.456 0.225 RESID 161 (M): N 118.199 118.199 118.262 -0.063 RESID 161 (M): HA 3.694 3.694 4.401 -0.707 RESID 161 (M): C 176.401 176.401 178.048 -1.647 RESID 161 (M): CA 59.216 59.216 57.880 1.336 RESID 161 (M): CB 33.409 33.409 32.150 1.259 RESID 161 (M): H 8.180 8.180 8.570 -0.390 RESID 162 (L): N 118.957 118.957 119.490 -0.533 RESID 162 (L): HA 3.837 3.837 3.865 -0.028 RESID 162 (L): C 180.283 180.283 177.794 2.489 RESID 162 (L): CA 57.917 57.917 57.647 0.270 RESID 162 (L): CB 40.995 40.995 40.694 0.301 RESID 162 (L): H 8.075 8.075 7.464 0.611 RESID 163 (Q): N 118.336 118.336 117.734 0.602 RESID 163 (Q): HA 3.705 3.705 4.087 -0.382 RESID 163 (Q): C 177.777 177.777 177.560 0.217 RESID 163 (Q): CA 58.413 58.413 58.189 0.224 RESID 163 (Q): CB 28.600 28.600 28.232 0.368 RESID 163 (Q): H 7.942 7.942 7.779 0.163 RESID 164 (A): N 119.959 119.959 120.852 -0.893 RESID 164 (A): HA 4.042 4.042 4.275 -0.233 RESID 164 (A): C 179.262 179.262 178.631 0.631 RESID 164 (A): CA 53.989 53.989 53.468 0.520 RESID 164 (A): CB 18.630 18.630 18.865 -0.235 RESID 164 (A): H 7.799 7.799 7.849 -0.050 RESID 165 (L): N 114.998 114.998 117.455 -2.457 RESID 165 (L): HA 4.236 4.236 4.146 0.090 RESID 165 (L): C 177.607 177.607 178.242 -0.635 RESID 165 (L): CA 55.779 55.779 57.141 -1.362 RESID 165 (L): CB 41.445 41.445 42.344 -0.899 RESID 165 (L): H 7.845 7.845 7.441 0.404 RESID 166 (T): N 111.635 111.635 110.011 1.624 RESID 166 (T): HA 4.257 4.257 4.122 0.135 RESID 166 (T): C 174.392 174.392 175.797 -1.405 RESID 166 (T): CA 62.567 62.567 62.956 -0.389 RESID 166 (T): CB 69.866 69.866 70.450 -0.584 RESID 166 (T): H 7.411 7.411 7.859 -0.448 RESID 167 (E): N 122.576 122.576 124.062 -1.486 RESID 167 (E): HA 4.154 4.154 4.274 -0.120 RESID 167 (E): C 175.948 175.948 174.969 0.979 RESID 167 (E): CA 56.784 56.784 55.955 0.829 RESID 167 (E): CB 30.233 30.233 28.430 1.803 RESID 167 (E): H 7.887 7.887 8.003 -0.116 RESID 168 (A): N 125.918 125.918 123.725 2.193 RESID 168 (A): HA 4.504 4.504 4.801 -0.297 RESID 168 (A): C 175.126 175.126 175.607 -0.481 RESID 168 (A): CA 51.062 51.062 49.636 1.426 RESID 168 (A): CB 18.100 18.100 19.351 -1.251 RESID 168 (A): H 8.298 8.298 7.924 0.374 RESID 170 (G): CA 45.244 45.244 45.832 -0.588 RESID 171 (A): N 123.789 123.789 123.082 0.707 RESID 171 (A): HA 4.321 4.321 4.419 -0.098 RESID 171 (A): C 177.454 177.454 177.191 0.263 RESID 171 (A): CA 52.252 52.252 51.965 0.287 RESID 171 (A): CB 19.509 19.509 19.750 -0.240 RESID 171 (A): H 7.976 7.976 7.843 0.133 RESID 172 (E): N 120.476 120.476 120.345 0.131 RESID 172 (E): HA 4.295 4.295 4.165 0.130 RESID 172 (E): C 176.722 176.722 176.852 -0.130 RESID 172 (E): CA 57.023 57.023 55.773 1.250 RESID 172 (E): CB 30.245 30.245 30.045 0.200 RESID 172 (E): H 8.496 8.496 7.859 0.637 RESID 173 (G): N 110.561 110.561 111.090 -0.529 RESID 173 (G): C 173.221 173.221 174.369 -1.148 RESID 173 (G): CA 45.197 45.197 44.785 0.412 RESID 173 (G): H 8.224 8.224 8.357 -0.133 RESID 174 (C): N 116.706 116.706 119.369 -2.663 RESID 174 (C): HA 4.447 4.447 4.776 -0.329 RESID 174 (C): C 173.522 173.522 173.845 -0.323 RESID 174 (C): CA 58.884 58.884 56.534 2.350 RESID 174 (C): CB 28.608 28.608 29.803 -1.195 RESID 174 (C): H 7.611 7.611 7.770 -0.159 RESID 175 (T): N 123.215 123.215 115.218 7.997 RESID 175 (T): HA 4.921 4.921 4.916 0.005 RESID 175 (T): C 173.513 173.513 173.477 0.036 RESID 175 (T): CA 62.024 62.024 59.836 2.188 RESID 175 (T): CB 69.021 69.021 71.109 -2.088 RESID 175 (T): H 8.584 8.584 8.173 0.411 RESID 176 (I): N 127.792 127.792 121.594 6.198 RESID 176 (I): HA 4.448 4.448 4.833 -0.385 RESID 176 (I): C 172.845 172.845 173.341 -0.496 RESID 176 (I): CA 58.292 58.292 57.583 0.709 RESID 176 (I): CB 41.048 41.048 41.085 -0.037 RESID 176 (I): H 9.262 9.262 8.243 1.019 RESID 177 (P): HA 4.563 4.563 4.728 -0.165 RESID 177 (P): C 173.505 173.505 175.971 -2.466 RESID 177 (P): CA 61.567 61.567 62.195 -0.628 RESID 177 (P): CB 31.603 31.603 31.965 -0.362 RESID 178 (L): N 129.143 129.143 128.113 1.030 RESID 178 (L): HA 4.905 4.905 4.572 0.333 RESID 178 (L): C 173.590 173.590 175.324 -1.734 RESID 178 (L): CA 53.464 53.464 53.593 -0.129 RESID 178 (L): CB 43.936 43.936 41.821 2.115 RESID 178 (L): H 8.946 8.946 8.522 0.424 RESID 179 (L): N 127.853 127.853 126.827 1.026 RESID 179 (L): HA 4.721 4.721 4.861 -0.140 RESID 179 (L): C 176.082 176.082 176.394 -0.312 RESID 179 (L): CA 53.465 53.465 53.456 0.009 RESID 179 (L): CB 40.973 40.973 45.036 -4.063 RESID 179 (L): H 8.664 8.664 7.910 0.754 RESID 180 (S): N 118.766 118.766 117.852 0.914 RESID 180 (S): C 173.905 173.905 174.838 -0.933 RESID 180 (S): CA 56.727 56.727 57.393 -0.666 RESID 180 (S): CB 64.086 64.086 65.585 -1.500 RESID 180 (S): H 8.430 8.430 8.449 -0.019 RESID 181 (G): C 173.975 173.975 173.794 0.181 RESID 181 (G): CA 46.084 46.084 45.374 0.710 RESID 182 (L): N 118.541 118.541 118.596 -0.055 RESID 182 (L): HA 4.531 4.531 4.719 -0.188 RESID 182 (L): C 176.673 176.673 176.023 0.650 RESID 182 (L): CA 53.432 53.432 53.057 0.375 RESID 182 (L): CB 45.065 45.065 45.094 -0.029 RESID 182 (L): H 7.555 7.555 7.706 -0.151 RESID 185 (A): HA 3.977 3.977 4.352 -0.375 RESID 185 (A): C 177.699 177.699 176.578 1.121 RESID 185 (A): CA 53.599 53.599 52.111 1.488 RESID 185 (A): CB 18.299 18.299 17.253 1.046 RESID 186 (A): N 119.520 119.520 122.388 -2.868 RESID 186 (A): HA 4.305 4.305 4.541 -0.236 RESID 186 (A): C 176.907 176.907 177.712 -0.805 RESID 186 (A): CA 51.046 51.046 52.090 -1.044 RESID 186 (A): CB 19.892 19.892 20.062 -0.170 RESID 186 (A): H 7.671 7.671 7.769 -0.098 RESID 187 (Y): N 120.874 120.874 120.592 0.282 RESID 187 (Y): HA 4.247 4.247 4.452 -0.205 RESID 187 (Y): C 174.557 174.557 174.682 -0.125 RESID 187 (Y): CA 54.891 54.891 57.024 -2.133 RESID 187 (Y): CB 35.746 35.746 37.662 -1.916 RESID 187 (Y): H 7.379 7.379 7.824 -0.445 RESID 189 (P): HA 4.131 4.131 4.388 -0.257 RESID 189 (P): C 178.528 178.528 178.789 -0.261 RESID 189 (P): CA 64.545 64.545 65.395 -0.850 RESID 189 (P): CB 31.717 31.717 32.194 -0.478 RESID 190 (E): N 118.023 118.023 118.160 -0.137 RESID 190 (E): HA 3.882 3.882 4.095 -0.213 RESID 190 (E): C 177.232 177.232 177.186 0.046 RESID 190 (E): CA 59.673 59.673 58.490 1.183 RESID 190 (E): CB 28.524 28.524 29.209 -0.685 RESID 190 (E): H 9.758 9.758 8.562 1.196 RESID 191 (L): N 115.896 115.896 117.419 -1.523 RESID 191 (L): HA 4.100 4.100 4.443 -0.343 RESID 191 (L): CA 55.026 55.026 53.684 1.342 RESID 191 (L): CB 41.311 41.311 41.765 -0.454 RESID 191 (L): H 7.354 7.354 7.763 -0.409 RESID 197 (V): CB 27.462 27.462 32.569 -5.107 RESID 198 (D): HA 4.646 4.646 4.750 -0.104 RESID 198 (D): C 176.459 176.459 175.410 1.049 RESID 198 (D): CA 53.739 53.739 53.730 0.009 RESID 198 (D): CB 41.627 41.627 44.923 -3.296 RESID 199 (G): N 115.611 115.611 107.313 8.298 RESID 199 (G): C 174.025 174.025 173.463 0.562 RESID 199 (G): CA 46.239 46.239 44.907 1.332 RESID 199 (G): H 8.716 8.716 8.563 0.153 RESID 200 (R): N 118.896 118.896 120.852 -1.956 RESID 200 (R): C 176.960 176.960 176.462 0.498 RESID 200 (R): CA 56.513 56.513 56.914 -0.401 RESID 200 (R): CB 30.551 30.551 30.384 0.168 RESID 200 (R): H 7.932 7.932 8.060 -0.128 RESID 203 (D): HA 5.018 5.018 4.814 0.204 RESID 203 (D): C 178.018 178.018 176.720 1.298 RESID 203 (D): CA 52.661 52.661 54.023 -1.362 RESID 203 (D): CB 40.582 40.582 42.195 -1.613 RESID 204 (G): N 108.943 108.943 107.122 1.821 RESID 204 (G): C 174.311 174.311 175.564 -1.253 RESID 204 (G): CA 46.221 46.221 45.190 1.031 RESID 204 (G): H 7.933 7.933 8.154 -0.221 RESID 205 (G): N 103.691 103.691 106.887 -3.196 RESID 205 (G): C 174.783 174.783 174.216 0.567 RESID 205 (G): CA 44.981 44.981 45.693 -0.712 RESID 205 (G): H 7.590 7.590 8.418 -0.828 RESID 206 (F): N 120.850 120.850 119.576 1.274 RESID 206 (F): C 177.316 177.316 176.598 0.718 RESID 206 (F): CA 59.111 59.111 58.323 0.788 RESID 206 (F): CB 34.454 34.454 39.786 -5.332 RESID 206 (F): H 7.433 7.433 7.674 -0.241 RESID 207 (R): HA 4.271 4.271 3.919 0.352 RESID 207 (R): CA 60.279 60.279 58.553 1.726 RESID 207 (R): CB 29.384 29.384 29.834 -0.450 RESID 208 (Q): N 118.275 118.275 118.512 -0.237 RESID 208 (Q): HA 4.036 4.036 4.054 -0.018 RESID 208 (Q): C 180.004 180.004 177.580 2.424 RESID 208 (Q): CA 59.330 59.330 58.727 0.603 RESID 208 (Q): CB 29.516 29.516 28.007 1.509 RESID 208 (Q): H 8.320 8.320 8.455 -0.135 RESID 209 (V): N 121.258 121.258 119.559 1.699 RESID 209 (V): HA 3.528 3.528 3.594 -0.065 RESID 209 (V): C 176.536 176.536 176.941 -0.405 RESID 209 (V): CA 67.469 67.469 65.939 1.530 RESID 209 (V): CB 31.019 31.019 31.647 -0.628 RESID 209 (V): H 8.269 8.269 7.369 0.900 RESID 210 (K): N 120.470 120.470 118.590 1.880 RESID 210 (K): HA 3.503 3.503 3.943 -0.440 RESID 210 (K): C 178.066 178.066 178.497 -0.431 RESID 210 (K): CA 61.018 61.018 59.318 1.700 RESID 210 (K): CB 32.018 32.018 32.065 -0.047 RESID 210 (K): H 8.227 8.227 7.986 0.241 RESID 211 (E): N 117.072 117.072 118.825 -1.753 RESID 211 (E): HA 3.892 3.892 4.067 -0.175 RESID 211 (E): C 178.952 178.952 178.514 0.438 RESID 211 (E): CA 59.375 59.375 58.629 0.746 RESID 211 (E): CB 29.266 29.266 29.316 -0.050 RESID 211 (E): H 8.661 8.661 7.568 1.093 RESID 212 (A): N 123.215 123.215 122.238 0.977 RESID 212 (A): HA 4.007 4.007 4.101 -0.094 RESID 212 (A): C 180.717 180.717 179.911 0.806 RESID 212 (A): CA 55.289 55.289 55.141 0.148 RESID 212 (A): CB 18.026 18.026 18.323 -0.297 RESID 212 (A): H 8.037 8.037 7.609 0.428 RESID 213 (V): N 121.109 121.109 117.048 4.061 RESID 213 (V): HA 3.755 3.755 3.859 -0.104 RESID 213 (V): C 178.113 178.113 176.735 1.378 RESID 213 (V): CA 65.937 65.937 64.299 1.638 RESID 213 (V): CB 31.543 31.543 32.076 -0.533 RESID 213 (V): H 8.302 8.302 7.559 0.743 RESID 214 (M): N 117.106 117.106 118.421 -1.315 RESID 214 (M): HA 4.050 4.050 4.213 -0.163 RESID 214 (M): C 179.115 179.115 178.017 1.098 RESID 214 (M): CA 58.016 58.016 58.529 -0.513 RESID 214 (M): CB 30.286 30.286 32.001 -1.715 RESID 214 (M): H 8.374 8.374 7.325 1.049 RESID 215 (R): N 119.366 119.366 116.153 3.213 RESID 215 (R): HA 3.925 3.925 4.207 -0.282 RESID 215 (R): C 178.995 178.995 177.346 1.649 RESID 215 (R): CA 59.685 59.685 56.986 2.699 RESID 215 (R): CB 29.673 29.673 29.376 0.297 RESID 215 (R): H 8.214 8.214 7.851 0.363 RESID 216 (Y): N 119.622 119.622 120.789 -1.167 RESID 216 (Y): HA 4.113 4.113 4.420 -0.307 RESID 216 (Y): C 179.316 179.316 177.503 1.813 RESID 216 (Y): CA 62.067 62.067 60.732 1.335 RESID 216 (Y): CB 38.004 38.004 39.089 -1.085 RESID 216 (Y): H 7.561 7.561 7.581 -0.020 RESID 217 (L): N 119.966 119.966 117.434 2.532 RESID 217 (L): HA 3.486 3.486 3.519 -0.033 RESID 217 (L): C 179.705 179.705 179.045 0.660 RESID 217 (L): CA 57.590 57.590 57.001 0.589 RESID 217 (L): CB 40.983 40.983 40.475 0.508 RESID 217 (L): H 8.656 8.656 7.544 1.112 RESID 218 (Q): N 117.026 117.026 118.446 -1.420 RESID 218 (Q): HA 3.985 3.985 4.004 -0.019 RESID 218 (Q): C 177.092 177.092 178.463 -1.371 RESID 218 (Q): CA 57.702 57.702 58.166 -0.464 RESID 218 (Q): CB 28.273 28.273 27.438 0.835 RESID 218 (Q): H 7.808 7.808 8.242 -0.434 RESID 219 (T): N 109.130 109.130 114.209 -5.079 RESID 219 (T): HA 4.180 4.180 4.228 -0.048 RESID 219 (T): C 174.675 174.675 174.439 0.236 RESID 219 (T): CA 62.634 62.634 63.293 -0.659 RESID 219 (T): CB 69.779 69.779 68.883 0.896 RESID 219 (T): H 7.553 7.553 7.580 -0.027 RESID 220 (L): N 121.510 121.510 118.667 2.843 RESID 220 (L): HA 4.133 4.133 4.740 -0.607 RESID 220 (L): C 176.562 176.562 175.060 1.502 RESID 220 (L): CA 54.529 54.529 53.739 0.790 RESID 220 (L): CB 41.418 41.418 41.823 -0.405 RESID 220 (L): H 6.886 6.886 7.509 -0.623 N HA C CA CB H RESID 83 (S): -0.577 -0.313 -1.328 1.184 -0.273 -0.895 RESID 84 (K): -1.915 ----- -0.232 -0.754 0.821 -1.050 RESID 85 (D): 0.152 ----- ----- ----- ----- -0.354 RESID 86 (Y): -6.297 -0.362 ----- 0.027 0.328 0.243 RESID 87 (D): -3.399 -0.004 1.085 2.272 0.390 0.043 RESID 88 (V): -1.307 -0.033 -1.157 -0.102 0.804 0.626 RESID 89 (C): 0.382 -0.125 1.899 0.428 -1.655 0.143 RESID 90 (V): 2.233 -0.031 -0.928 1.017 -0.169 0.313 RESID 91 (C): -0.274 0.270 -0.553 0.074 0.394 0.664 RESID 92 (H): -0.095 0.627 -0.433 -0.572 3.401 0.716 RESID 93 (S): 3.816 ----- ----- 0.324 0.936 1.810 RESID 94 (E): ----- 0.095 0.878 1.956 0.410 ----- RESID 95 (E): -2.708 0.083 0.209 -0.409 1.679 -0.035 RESID 96 (D): -0.820 0.112 -2.577 -0.254 1.282 -0.042 RESID 97 (L): 0.314 -0.900 -0.797 0.533 0.632 -0.226 RESID 98 (V): -1.169 -0.454 -0.243 1.880 0.236 0.305 RESID 99 (A): -0.601 0.136 0.347 -0.060 0.189 -0.042 RESID 100 (A): -1.277 0.515 -0.095 0.284 0.949 -0.218 RESID 101 (Q): 1.011 -0.189 1.684 -0.159 -0.295 0.684 RESID 102 (D): 3.098 0.020 1.028 0.344 -1.126 1.214 RESID 103 (L): 3.206 -0.976 -0.206 0.174 -2.215 0.670 RESID 104 (V): 2.130 -0.583 -0.024 2.772 0.374 0.273 RESID 105 (S): -1.054 0.138 1.206 0.583 -0.006 0.733 RESID 106 (Y): 4.308 -0.176 0.407 -0.520 0.163 0.830 RESID 107 (L): 2.264 -0.532 0.059 0.207 -0.684 0.965 RESID 108 (E): 0.186 0.232 0.661 0.464 0.532 0.124 RESID 109 (G): -1.049 ----- 0.944 0.718 ----- 0.479 RESID 111 (T): ----- -0.051 ----- -0.659 0.675 ----- RESID 112 (A): ----- 0.296 -0.792 -0.847 -0.303 ----- RESID 113 (S): 3.727 0.065 0.728 -0.257 0.708 0.109 RESID 114 (L): -2.188 -0.233 -0.413 -0.948 -0.168 -0.486 RESID 115 (R): 0.616 -0.026 2.254 -0.892 -2.145 1.019 RESID 116 (A): 3.981 0.990 -2.068 -0.423 3.145 1.545 RESID 117 (F): 0.650 -0.180 -0.468 -0.742 -0.266 -0.457 RESID 118 (L): 5.776 ----- -0.190 -0.528 -4.321 -0.066 RESID 119 (Q): ----- ----- ----- 2.084 ----- ----- RESID 120 (L): 6.120 -0.163 -0.822 -0.388 -0.350 0.428 RESID 121 (R): -1.019 -0.754 0.454 -0.693 -1.095 -0.389 RESID 122 (D): 0.195 -0.377 ----- 0.179 -1.356 -1.151 RESID 123 (A): -3.094 -0.224 -0.027 0.160 0.022 -0.267 RESID 124 (T): -1.826 -0.173 -1.432 0.610 0.691 0.175 RESID 128 (A): ----- -0.216 0.813 -0.382 -0.004 ----- RESID 129 (I): 0.117 -0.494 1.139 1.351 -0.611 0.393 RESID 130 (V): 1.597 -0.005 0.335 -0.744 0.278 -0.200 RESID 136 (A): ----- -0.002 ----- -0.051 -0.107 ----- RESID 137 (L): 1.358 ----- ----- ----- 0.021 0.128 RESID 139 (S): ----- 0.075 -2.269 -1.650 0.850 ----- RESID 140 (S): -3.015 0.783 0.530 -3.906 2.254 -0.461 RESID 141 (H): 3.504 -0.205 0.547 1.423 0.367 -1.326 RESID 142 (C): -4.889 0.314 1.732 -1.915 1.072 0.430 RESID 143 (R): 2.676 0.269 0.437 -0.180 -0.941 0.431 RESID 144 (V): 1.282 0.664 0.558 -1.943 2.567 0.588 RESID 145 (L): -4.245 -0.503 -1.827 -0.476 -3.299 -0.321 RESID 146 (L): 3.928 -0.318 -2.322 -0.455 -1.252 0.511 RESID 147 (I): 10.733 -1.641 -1.896 3.280 -5.739 1.129 RESID 148 (T): 8.907 ----- 0.434 -0.894 -0.621 -1.326 RESID 149 (P): ----- -0.173 1.946 1.736 -0.102 ----- RESID 150 (G): -0.251 ----- 1.398 1.288 ----- 0.795 RESID 151 (F): 2.931 -0.142 -0.984 -0.151 0.526 0.096 RESID 152 (L): -6.361 -0.233 0.496 -0.390 -0.768 -0.216 RESID 153 (Q): -0.416 0.176 -1.209 -1.135 1.472 -0.505 RESID 154 (D): 0.130 0.288 -2.041 -2.671 1.319 -0.277 RESID 155 (P): ----- -0.407 0.678 -0.295 0.216 ----- RESID 156 (W): -1.765 -0.199 0.348 1.429 -0.643 -0.044 RESID 157 (C): 4.495 1.302 -0.536 3.121 -1.759 -0.457 RESID 158 (K): -4.383 -0.446 0.499 1.547 0.109 0.004 RESID 159 (Y): 3.465 -0.239 0.440 0.453 -0.799 -0.041 RESID 160 (Q): 0.874 -0.753 1.092 0.044 -1.687 0.225 RESID 161 (M): -0.063 -0.707 -1.647 1.336 1.259 -0.390 RESID 162 (L): -0.533 -0.028 2.489 0.270 0.301 0.611 RESID 163 (Q): 0.602 -0.382 0.217 0.224 0.368 0.163 RESID 164 (A): -0.893 -0.233 0.631 0.520 -0.235 -0.050 RESID 165 (L): -2.457 0.090 -0.635 -1.362 -0.899 0.404 RESID 166 (T): 1.624 0.135 -1.405 -0.389 -0.584 -0.448 RESID 167 (E): -1.486 -0.120 0.979 0.829 1.803 -0.116 RESID 168 (A): 2.193 -0.297 -0.481 1.426 -1.251 0.374 RESID 170 (G): ----- ----- ----- -0.588 ----- ----- RESID 171 (A): 0.707 -0.098 0.263 0.287 -0.240 0.133 RESID 172 (E): 0.131 0.130 -0.130 1.250 0.200 0.637 RESID 173 (G): -0.529 ----- -1.148 0.412 ----- -0.133 RESID 174 (C): -2.663 -0.329 -0.323 2.350 -1.195 -0.159 RESID 175 (T): 7.997 0.005 0.036 2.188 -2.088 0.411 RESID 176 (I): 6.198 -0.385 -0.496 0.709 -0.037 1.019 RESID 177 (P): ----- -0.165 -2.466 -0.628 -0.362 ----- RESID 178 (L): 1.030 0.333 -1.734 -0.129 2.115 0.424 RESID 179 (L): 1.026 -0.140 -0.312 0.009 -4.063 0.754 RESID 180 (S): 0.914 ----- -0.933 -0.666 -1.500 -0.019 RESID 181 (G): ----- ----- 0.181 0.710 ----- ----- RESID 182 (L): -0.055 -0.188 0.650 0.375 -0.029 -0.151 RESID 185 (A): ----- -0.375 1.121 1.488 1.046 ----- RESID 186 (A): -2.868 -0.236 -0.805 -1.044 -0.170 -0.098 RESID 187 (Y): 0.282 -0.205 -0.125 -2.133 -1.916 -0.445 RESID 189 (P): ----- -0.257 -0.261 -0.850 -0.478 ----- RESID 190 (E): -0.137 -0.213 0.046 1.183 -0.685 1.196 RESID 191 (L): -1.523 -0.343 ----- 1.342 -0.454 -0.409 RESID 197 (V): ----- ----- ----- ----- -5.107 ----- RESID 198 (D): ----- -0.104 1.049 0.009 -3.296 ----- RESID 199 (G): 8.298 ----- 0.562 1.332 ----- 0.153 RESID 200 (R): -1.956 ----- 0.498 -0.401 0.168 -0.128 RESID 203 (D): ----- 0.204 1.298 -1.362 -1.613 ----- RESID 204 (G): 1.821 ----- -1.253 1.031 ----- -0.221 RESID 205 (G): -3.196 ----- 0.567 -0.712 ----- -0.828 RESID 206 (F): 1.274 ----- 0.718 0.788 -5.332 -0.241 RESID 207 (R): ----- 0.352 ----- 1.726 -0.450 ----- RESID 208 (Q): -0.237 -0.018 2.424 0.603 1.509 -0.135 RESID 209 (V): 1.699 -0.065 -0.405 1.530 -0.628 0.900 RESID 210 (K): 1.880 -0.440 -0.431 1.700 -0.047 0.241 RESID 211 (E): -1.753 -0.175 0.438 0.746 -0.050 1.093 RESID 212 (A): 0.977 -0.094 0.806 0.148 -0.297 0.428 RESID 213 (V): 4.061 -0.104 1.378 1.638 -0.533 0.743 RESID 214 (M): -1.315 -0.163 1.098 -0.513 -1.715 1.049 RESID 215 (R): 3.213 -0.282 1.649 2.699 0.297 0.363 RESID 216 (Y): -1.167 -0.307 1.813 1.335 -1.085 -0.020 RESID 217 (L): 2.532 -0.033 0.660 0.589 0.508 1.112 RESID 218 (Q): -1.420 -0.019 -1.371 -0.464 0.835 -0.434 RESID 219 (T): -5.079 -0.048 0.236 -0.659 0.896 -0.027 RESID 220 (L): 2.843 -0.607 1.502 0.790 -0.405 -0.623 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 99 Average Difference: -0.567 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 115 Average Difference: 0.096 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 106 Average Difference: -0.043 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 115 Average Difference: -0.236 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 108 Average Difference: 0.293 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 99 Average Difference: -0.153 +/- 0.596 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.756 0.047 RESID 82 (W): C 175.458 175.458 176.611 -1.153 RESID 82 (W): CA 55.726 55.726 57.410 -1.684 RESID 82 (W): CB 28.292 28.292 30.199 -1.907 RESID 83 (S): N 115.142 115.142 117.473 -2.331 RESID 83 (S): HA 4.341 4.341 4.549 -0.208 RESID 83 (S): C 173.515 173.515 174.344 -0.829 RESID 83 (S): CA 60.090 60.090 59.037 1.053 RESID 83 (S): CB 63.720 63.720 63.901 -0.181 RESID 83 (S): H 7.703 7.703 8.849 -1.146 RESID 84 (K): N 117.459 117.459 120.033 -2.574 RESID 84 (K): C 175.682 175.682 175.808 -0.126 RESID 84 (K): CA 54.556 54.556 55.476 -0.920 RESID 84 (K): CB 35.909 35.909 35.314 0.595 RESID 84 (K): H 7.051 7.051 7.944 -0.893 RESID 85 (D): N 120.354 120.354 119.840 0.514 RESID 85 (D): H 8.430 8.430 8.454 -0.024 RESID 86 (Y): N 111.899 111.899 117.087 -5.188 RESID 86 (Y): HA 4.625 4.625 4.779 -0.154 RESID 86 (Y): CA 56.601 56.601 57.225 -0.624 RESID 86 (Y): CB 41.643 41.643 41.855 -0.212 RESID 86 (Y): H 7.789 7.789 7.679 0.110 RESID 87 (D): N 118.283 118.283 119.790 -1.507 RESID 87 (D): HA 5.108 5.108 5.120 -0.012 RESID 87 (D): C 176.004 176.004 175.274 0.730 RESID 87 (D): CA 57.287 57.287 55.558 1.729 RESID 87 (D): CB 44.463 44.463 44.525 -0.062 RESID 87 (D): H 9.478 9.478 9.385 0.093 RESID 88 (V): N 116.247 116.247 118.248 -2.001 RESID 88 (V): HA 4.794 4.794 4.766 0.028 RESID 88 (V): C 172.171 172.171 173.197 -1.026 RESID 88 (V): CA 60.265 60.265 61.349 -1.084 RESID 88 (V): CB 36.044 36.044 36.214 -0.170 RESID 88 (V): H 8.396 8.396 7.754 0.642 RESID 89 (C): N 125.782 125.782 125.422 0.360 RESID 89 (C): HA 4.498 4.498 4.747 -0.249 RESID 89 (C): C 174.512 174.512 172.182 2.330 RESID 89 (C): CA 55.754 55.754 55.622 0.132 RESID 89 (C): CB 28.721 28.721 30.609 -1.888 RESID 89 (C): H 8.214 8.214 8.196 0.018 RESID 90 (V): N 129.031 129.031 127.066 1.965 RESID 90 (V): HA 4.535 4.535 4.529 0.006 RESID 90 (V): C 173.477 173.477 173.681 -0.204 RESID 90 (V): CA 61.937 61.937 60.331 1.605 RESID 90 (V): CB 32.952 32.952 34.478 -1.526 RESID 90 (V): H 8.779 8.779 8.549 0.230 RESID 91 (C): N 130.380 130.380 127.842 2.538 RESID 91 (C): HA 4.950 4.950 5.075 -0.125 RESID 91 (C): C 172.763 172.763 173.521 -0.758 RESID 91 (C): CA 58.151 58.151 56.561 1.590 RESID 91 (C): CB 28.404 28.404 28.639 -0.235 RESID 91 (C): H 9.138 9.138 8.183 0.955 RESID 92 (H): N 125.262 125.262 122.313 2.949 RESID 92 (H): HA 5.514 5.514 5.016 0.498 RESID 92 (H): C 173.125 173.125 173.510 -0.385 RESID 92 (H): CA 53.678 53.678 54.355 -0.676 RESID 92 (H): CB 34.880 34.880 31.206 3.674 RESID 92 (H): H 8.985 8.985 8.668 0.317 RESID 93 (S): N 118.636 118.636 113.923 4.713 RESID 93 (S): CA 58.312 58.312 57.469 0.843 RESID 93 (S): CB 64.958 64.958 64.212 0.746 RESID 93 (S): H 10.453 10.453 8.569 1.884 RESID 94 (E): HA 4.025 4.025 3.880 0.145 RESID 94 (E): C 178.683 178.683 177.940 0.743 RESID 94 (E): CA 60.451 60.451 58.913 1.538 RESID 94 (E): CB 29.496 29.496 29.551 -0.055 RESID 95 (E): N 117.324 117.324 118.687 -1.363 RESID 95 (E): HA 4.230 4.230 4.065 0.165 RESID 95 (E): C 176.950 176.950 176.493 0.457 RESID 95 (E): CA 57.986 57.986 58.149 -0.163 RESID 95 (E): CB 30.724 30.724 29.248 1.476 RESID 95 (E): H 8.485 8.485 8.062 0.422 RESID 96 (D): N 118.103 118.103 118.505 -0.402 RESID 96 (D): HA 5.171 5.171 4.875 0.296 RESID 96 (D): C 174.269 174.269 176.756 -2.487 RESID 96 (D): CA 53.375 53.375 53.392 -0.017 RESID 96 (D): CB 43.093 43.093 41.614 1.479 RESID 96 (D): H 7.511 7.511 7.583 -0.072 RESID 97 (L): N 120.251 120.251 119.972 0.279 RESID 97 (L): HA 3.484 3.484 4.306 -0.822 RESID 97 (L): C 176.892 176.892 177.762 -0.870 RESID 97 (L): CA 59.118 59.118 58.534 0.584 RESID 97 (L): CB 42.247 42.247 41.615 0.631 RESID 97 (L): H 7.115 7.115 7.430 -0.315 RESID 98 (V): N 117.053 117.053 118.664 -1.611 RESID 98 (V): HA 3.561 3.561 3.761 -0.200 RESID 98 (V): C 177.735 177.735 177.795 -0.060 RESID 98 (V): CA 67.042 67.042 65.326 1.716 RESID 98 (V): CB 30.891 30.891 31.240 -0.349 RESID 98 (V): H 8.289 8.289 7.876 0.413 RESID 99 (A): N 122.277 122.277 122.926 -0.649 RESID 99 (A): HA 4.212 4.212 4.007 0.205 RESID 99 (A): C 179.621 179.621 179.236 0.385 RESID 99 (A): CA 55.002 55.002 55.191 -0.189 RESID 99 (A): CB 18.320 18.320 17.848 0.472 RESID 99 (A): H 7.724 7.724 7.444 0.280 RESID 100 (A): N 119.565 119.565 120.473 -0.908 RESID 100 (A): HA 4.237 4.237 3.763 0.474 RESID 100 (A): C 179.256 179.256 179.626 -0.370 RESID 100 (A): CA 55.235 55.235 55.050 0.185 RESID 100 (A): CB 18.565 18.565 17.726 0.839 RESID 100 (A): H 8.033 8.033 8.236 -0.203 RESID 101 (Q): N 118.001 118.001 117.592 0.409 RESID 101 (Q): HA 3.770 3.770 4.065 -0.295 RESID 101 (Q): C 179.423 179.423 178.025 1.398 RESID 101 (Q): CA 58.715 58.715 58.385 0.330 RESID 101 (Q): CB 28.058 28.058 28.687 -0.629 RESID 101 (Q): H 8.662 8.662 7.845 0.817 RESID 102 (D): N 122.430 122.430 121.693 0.737 RESID 102 (D): HA 4.425 4.425 4.420 0.005 RESID 102 (D): C 179.197 179.197 178.504 0.693 RESID 102 (D): CA 57.397 57.397 57.168 0.229 RESID 102 (D): CB 39.585 39.585 41.200 -1.615 RESID 102 (D): H 8.732 8.732 7.978 0.754 RESID 103 (L): N 124.170 124.170 118.590 5.580 RESID 103 (L): HA 3.303 3.303 4.492 -1.189 RESID 103 (L): C 178.120 178.120 178.509 -0.389 RESID 103 (L): CA 57.766 57.766 58.295 -0.529 RESID 103 (L): CB 39.593 39.593 41.535 -1.942 RESID 103 (L): H 8.131 8.131 8.388 -0.257 RESID 104 (V): N 120.291 120.291 118.744 1.547 RESID 104 (V): HA 3.141 3.141 3.654 -0.513 RESID 104 (V): C 177.461 177.461 177.467 -0.006 RESID 104 (V): CA 68.307 68.307 65.892 2.415 RESID 104 (V): CB 31.147 31.147 31.285 -0.138 RESID 104 (V): H 8.093 8.093 8.002 0.091 RESID 105 (S): N 114.019 114.019 115.880 -1.861 RESID 105 (S): HA 4.247 4.247 4.189 0.058 RESID 105 (S): C 177.401 177.401 176.274 1.127 RESID 105 (S): CA 61.824 61.824 61.203 0.622 RESID 105 (S): CB 62.704 62.704 62.743 -0.039 RESID 105 (S): H 8.473 8.473 7.725 0.748 RESID 106 (Y): N 123.457 123.457 121.162 2.295 RESID 106 (Y): HA 4.110 4.110 4.229 -0.119 RESID 106 (Y): C 178.447 178.447 177.440 1.007 RESID 106 (Y): CA 60.894 60.894 61.613 -0.719 RESID 106 (Y): CB 38.912 38.912 38.338 0.574 RESID 106 (Y): H 8.301 8.301 7.427 0.874 RESID 107 (L): N 119.240 119.240 117.930 1.310 RESID 107 (L): HA 3.705 3.705 4.001 -0.296 RESID 107 (L): C 179.123 179.123 179.113 0.010 RESID 107 (L): CA 57.949 57.949 56.734 1.215 RESID 107 (L): CB 40.696 40.696 40.141 0.555 RESID 107 (L): H 8.547 8.547 7.955 0.592 RESID 108 (E): N 119.005 119.005 118.922 0.083 RESID 108 (E): HA 4.585 4.585 4.093 0.492 RESID 108 (E): C 178.348 178.348 178.406 -0.058 RESID 108 (E): CA 58.654 58.654 59.164 -0.510 RESID 108 (E): CB 30.190 30.190 29.646 0.544 RESID 108 (E): H 8.576 8.576 8.186 0.390 RESID 109 (G): N 105.353 105.353 105.433 -0.080 RESID 109 (G): C 174.390 174.390 173.819 0.571 RESID 109 (G): CA 45.229 45.229 44.305 0.924 RESID 109 (G): H 7.726 7.726 7.646 0.080 RESID 111 (T): HA 4.114 4.114 4.205 -0.091 RESID 111 (T): CA 64.024 64.024 64.361 -0.337 RESID 111 (T): CB 68.900 68.900 68.580 0.320 RESID 112 (A): HA 4.294 4.294 4.143 0.151 RESID 112 (A): C 176.614 176.614 177.692 -1.078 RESID 112 (A): CA 52.678 52.678 52.724 -0.046 RESID 112 (A): CB 18.862 18.862 18.705 0.157 RESID 113 (S): N 113.402 113.402 111.182 2.220 RESID 113 (S): HA 4.073 4.073 4.066 0.007 RESID 113 (S): C 174.486 174.486 173.757 0.729 RESID 113 (S): CA 58.596 58.596 58.245 0.351 RESID 113 (S): CB 62.203 62.203 62.117 0.086 RESID 113 (S): H 8.107 8.107 7.770 0.337 RESID 114 (L): N 119.004 119.004 120.303 -1.299 RESID 114 (L): HA 4.115 4.115 4.418 -0.303 RESID 114 (L): C 175.657 175.657 176.415 -0.758 RESID 114 (L): CA 54.419 54.419 55.559 -1.140 RESID 114 (L): CB 43.183 43.183 43.350 -0.167 RESID 114 (L): H 7.184 7.184 8.014 -0.830 RESID 115 (R): N 122.105 122.105 121.792 0.313 RESID 115 (R): HA 4.898 4.898 4.741 0.157 RESID 115 (R): C 176.534 176.534 174.793 1.741 RESID 115 (R): CA 54.453 54.453 54.911 -0.458 RESID 115 (R): CB 29.988 29.988 31.146 -1.158 RESID 115 (R): H 9.724 9.724 8.614 1.110 RESID 116 (A): N 131.894 131.894 127.063 4.831 RESID 116 (A): HA 6.227 6.227 5.087 1.140 RESID 116 (A): C 174.376 174.376 176.434 -2.058 RESID 116 (A): CA 50.044 50.044 50.620 -0.577 RESID 116 (A): CB 24.421 24.421 21.024 3.397 RESID 116 (A): H 9.955 9.955 7.998 1.957 RESID 117 (F): N 116.116 116.116 118.519 -2.403 RESID 117 (F): HA 4.766 4.766 4.998 -0.232 RESID 117 (F): C 172.358 172.358 173.829 -1.471 RESID 117 (F): CA 55.508 55.508 55.857 -0.349 RESID 117 (F): CB 41.139 41.139 41.566 -0.427 RESID 117 (F): H 8.078 8.078 8.457 -0.379 RESID 118 (L): N 120.827 120.827 118.830 1.997 RESID 118 (L): C 175.450 175.450 176.429 -0.979 RESID 118 (L): CA 53.237 53.237 53.754 -0.517 RESID 118 (L): CB 40.511 40.511 44.218 -3.707 RESID 118 (L): H 8.249 8.249 8.460 -0.211 RESID 119 (Q): CA 57.033 57.033 54.804 2.229 RESID 120 (L): N 129.555 129.555 124.741 4.814 RESID 120 (L): HA 4.252 4.252 4.480 -0.228 RESID 120 (L): C 176.783 176.783 177.780 -0.997 RESID 120 (L): CA 54.391 54.391 55.236 -0.845 RESID 120 (L): CB 42.611 42.611 43.005 -0.394 RESID 120 (L): H 8.887 8.887 8.521 0.366 RESID 121 (R): N 122.844 122.844 124.804 -1.960 RESID 121 (R): HA 3.447 3.447 4.148 -0.701 RESID 121 (R): C 175.707 175.707 175.046 0.661 RESID 121 (R): CA 55.792 55.792 56.075 -0.283 RESID 121 (R): CB 29.488 29.488 30.639 -1.151 RESID 121 (R): H 8.189 8.189 8.703 -0.514 RESID 122 (D): N 121.253 121.253 118.951 2.302 RESID 122 (D): HA 4.420 4.420 4.662 -0.242 RESID 122 (D): CA 53.749 53.749 53.646 0.103 RESID 122 (D): CB 41.493 41.493 43.150 -1.657 RESID 122 (D): H 7.347 7.347 8.369 -1.022 RESID 123 (A): N 124.178 124.178 127.542 -3.364 RESID 123 (A): HA 4.295 4.295 4.771 -0.476 RESID 123 (A): C 177.581 177.581 176.903 0.678 RESID 123 (A): CA 52.257 52.257 51.733 0.524 RESID 123 (A): CB 19.436 19.436 19.863 -0.426 RESID 123 (A): H 8.132 8.132 8.380 -0.248 RESID 124 (T): N 115.749 115.749 115.881 -0.132 RESID 124 (T): HA 4.458 4.458 4.662 -0.204 RESID 124 (T): C 173.228 173.228 172.582 0.646 RESID 124 (T): CA 60.060 60.060 58.624 1.436 RESID 124 (T): CB 69.431 69.431 68.660 0.771 RESID 124 (T): H 8.215 8.215 8.200 0.015 RESID 128 (A): HA 4.232 4.232 4.550 -0.318 RESID 128 (A): C 177.493 177.493 175.305 2.188 RESID 128 (A): CA 52.299 52.299 51.743 0.556 RESID 128 (A): CB 19.270 19.270 20.079 -0.809 RESID 129 (I): N 119.862 119.862 119.388 0.474 RESID 129 (I): HA 4.064 4.064 4.682 -0.618 RESID 129 (I): C 176.394 176.394 175.158 1.236 RESID 129 (I): CA 61.118 61.118 60.245 0.873 RESID 129 (I): CB 38.250 38.250 39.669 -1.419 RESID 129 (I): H 8.082 8.082 8.117 -0.035 RESID 130 (V): N 123.792 123.792 122.607 1.185 RESID 130 (V): HA 4.074 4.074 4.366 -0.292 RESID 130 (V): C 175.993 175.993 175.392 0.601 RESID 130 (V): CA 62.289 62.289 62.496 -0.207 RESID 130 (V): CB 32.667 32.667 32.427 0.240 RESID 130 (V): H 8.131 8.131 8.221 -0.090 RESID 136 (A): HA 4.167 4.167 4.019 0.148 RESID 136 (A): CA 54.496 54.496 54.691 -0.196 RESID 136 (A): CB 18.948 18.948 18.053 0.895 RESID 137 (L): N 119.739 119.739 118.657 1.082 RESID 137 (L): CB 41.563 41.563 41.778 -0.215 RESID 137 (L): H 8.370 8.370 7.843 0.527 RESID 139 (S): HA 4.585 4.585 4.334 0.251 RESID 139 (S): C 172.668 172.668 174.515 -1.847 RESID 139 (S): CA 58.298 58.298 59.707 -1.409 RESID 139 (S): CB 64.540 64.540 63.894 0.646 RESID 140 (S): N 112.587 112.587 115.906 -3.319 RESID 140 (S): HA 5.345 5.345 4.586 0.759 RESID 140 (S): C 174.766 174.766 174.548 0.218 RESID 140 (S): CA 55.766 55.766 58.623 -2.857 RESID 140 (S): CB 66.394 66.394 64.056 2.338 RESID 140 (S): H 7.456 7.456 7.496 -0.040 RESID 141 (H): N 121.856 121.856 119.515 2.341 RESID 141 (H): HA 4.506 4.506 4.721 -0.215 RESID 141 (H): C 175.640 175.640 175.217 0.423 RESID 141 (H): CA 60.274 60.274 58.642 1.632 RESID 141 (H): CB 32.429 32.429 31.888 0.541 RESID 141 (H): H 7.473 7.473 8.998 -1.525 RESID 142 (C): N 110.991 110.991 117.506 -6.515 RESID 142 (C): HA 5.275 5.275 4.402 0.873 RESID 142 (C): C 174.362 174.362 172.558 1.804 RESID 142 (C): CA 56.113 56.113 58.236 -2.123 RESID 142 (C): CB 31.385 31.385 30.446 0.939 RESID 142 (C): H 7.804 7.804 7.465 0.339 RESID 143 (R): N 123.094 123.094 121.746 1.348 RESID 143 (R): HA 5.174 5.174 4.943 0.231 RESID 143 (R): C 174.735 174.735 175.104 -0.369 RESID 143 (R): CA 54.391 54.391 54.226 0.165 RESID 143 (R): CB 33.087 33.087 33.994 -0.907 RESID 143 (R): H 8.869 8.869 8.414 0.455 RESID 144 (V): N 124.468 124.468 122.492 1.976 RESID 144 (V): HA 4.859 4.859 4.211 0.648 RESID 144 (V): C 175.013 175.013 173.484 1.529 RESID 144 (V): CA 59.762 59.762 61.799 -2.037 RESID 144 (V): CB 34.531 34.531 32.979 1.552 RESID 144 (V): H 8.834 8.834 8.138 0.696 RESID 145 (L): N 125.706 125.706 130.230 -4.524 RESID 145 (L): HA 4.679 4.679 5.036 -0.357 RESID 145 (L): C 173.219 173.219 174.858 -1.639 RESID 145 (L): CA 52.957 52.957 53.268 -0.311 RESID 145 (L): CB 42.374 42.374 43.983 -1.609 RESID 145 (L): H 7.606 7.606 7.898 -0.292 RESID 146 (L): N 128.106 128.106 124.466 3.640 RESID 146 (L): HA 4.516 4.516 4.824 -0.308 RESID 146 (L): C 172.850 172.850 175.382 -2.532 RESID 146 (L): CA 53.971 53.971 54.231 -0.260 RESID 146 (L): CB 40.883 40.883 41.586 -0.703 RESID 146 (L): H 8.387 8.387 7.765 0.622 RESID 147 (I): N 127.527 127.527 116.562 10.965 RESID 147 (I): HA 3.020 3.020 4.741 -1.721 RESID 147 (I): C 172.132 172.132 175.249 -3.117 RESID 147 (I): CA 63.327 63.327 58.953 4.374 RESID 147 (I): CB 35.498 35.498 41.236 -5.738 RESID 147 (I): H 8.814 8.814 7.525 1.289 RESID 148 (T): N 118.762 118.762 110.066 8.696 RESID 148 (T): C 174.584 174.584 174.350 0.234 RESID 148 (T): CA 58.211 58.211 59.032 -0.821 RESID 148 (T): CB 69.535 69.535 69.615 -0.080 RESID 148 (T): H 6.912 6.912 8.147 -1.235 RESID 149 (P): HA 4.208 4.208 4.385 -0.177 RESID 149 (P): C 179.695 179.695 177.959 1.736 RESID 149 (P): CA 66.025 66.025 64.878 1.147 RESID 149 (P): CB 31.559 31.559 31.790 -0.230 RESID 150 (G): N 105.134 105.134 106.310 -1.176 RESID 150 (G): C 176.935 176.935 175.327 1.608 RESID 150 (G): CA 46.918 46.918 45.506 1.412 RESID 150 (G): H 8.405 8.405 8.147 0.258 RESID 151 (F): N 124.888 124.888 119.452 5.436 RESID 151 (F): HA 4.240 4.240 4.452 -0.212 RESID 151 (F): C 176.815 176.815 177.885 -1.070 RESID 151 (F): CA 61.221 61.221 58.937 2.284 RESID 151 (F): CB 40.348 40.348 39.568 0.780 RESID 151 (F): H 8.308 8.308 8.095 0.213 RESID 152 (L): N 112.498 112.498 118.328 -5.830 RESID 152 (L): HA 4.011 4.011 4.331 -0.320 RESID 152 (L): C 177.698 177.698 177.484 0.214 RESID 152 (L): CA 56.477 56.477 56.521 -0.044 RESID 152 (L): CB 41.368 41.368 41.692 -0.324 RESID 152 (L): H 7.641 7.641 7.993 -0.352 RESID 153 (Q): N 114.736 114.736 115.883 -1.147 RESID 153 (Q): HA 4.322 4.322 4.165 0.157 RESID 153 (Q): C 174.854 174.854 175.822 -0.968 RESID 153 (Q): CA 55.196 55.196 57.065 -1.869 RESID 153 (Q): CB 29.661 29.661 28.507 1.154 RESID 153 (Q): H 7.250 7.250 8.001 -0.751 RESID 154 (D): N 123.331 123.331 122.025 1.306 RESID 154 (D): HA 5.113 5.113 4.938 0.175 RESID 154 (D): C 174.343 174.343 176.175 -1.832 RESID 154 (D): CA 50.752 50.752 53.522 -2.770 RESID 154 (D): CB 43.223 43.223 41.960 1.263 RESID 154 (D): H 7.402 7.402 7.508 -0.106 RESID 155 (P): HA 4.105 4.105 4.536 -0.431 RESID 155 (P): C 179.251 179.251 178.645 0.606 RESID 155 (P): CA 65.219 65.219 65.614 -0.395 RESID 155 (P): CB 32.301 32.301 32.092 0.209 RESID 156 (W): N 120.289 120.289 121.675 -1.386 RESID 156 (W): HA 4.238 4.238 4.439 -0.201 RESID 156 (W): C 178.474 178.474 177.973 0.501 RESID 156 (W): CA 62.196 62.196 61.187 1.009 RESID 156 (W): CB 28.856 28.856 29.464 -0.608 RESID 156 (W): H 8.264 8.264 8.511 -0.247 RESID 157 (C): N 120.377 120.377 117.485 2.892 RESID 157 (C): HA 5.470 5.470 4.145 1.325 RESID 157 (C): C 176.357 176.357 177.208 -0.851 RESID 157 (C): CA 63.840 63.840 62.822 1.018 RESID 157 (C): CB 25.771 25.771 26.632 -0.861 RESID 157 (C): H 7.722 7.722 8.475 -0.753 RESID 158 (K): N 118.119 118.119 121.910 -3.791 RESID 158 (K): HA 3.566 3.566 4.054 -0.488 RESID 158 (K): C 178.199 178.199 177.816 0.383 RESID 158 (K): CA 60.366 60.366 58.690 1.676 RESID 158 (K): CB 31.575 31.575 31.560 0.015 RESID 158 (K): H 8.218 8.218 7.661 0.557 RESID 159 (Y): N 119.640 119.640 117.267 2.373 RESID 159 (Y): HA 4.029 4.029 4.233 -0.204 RESID 159 (Y): C 177.653 177.653 179.010 -1.357 RESID 159 (Y): CA 61.453 61.453 61.333 0.120 RESID 159 (Y): CB 37.566 37.566 38.847 -1.282 RESID 159 (Y): H 7.653 7.653 8.375 -0.722 RESID 160 (Q): N 117.679 117.679 119.949 -2.270 RESID 160 (Q): HA 3.365 3.365 3.937 -0.572 RESID 160 (Q): C 179.001 179.001 177.521 1.480 RESID 160 (Q): CA 57.662 57.662 58.312 -0.650 RESID 160 (Q): CB 27.700 27.700 28.972 -1.272 RESID 160 (Q): H 7.681 7.681 8.263 -0.582 RESID 161 (M): N 118.199 118.199 116.617 1.582 RESID 161 (M): HA 3.694 3.694 4.532 -0.838 RESID 161 (M): C 176.401 176.401 177.147 -0.746 RESID 161 (M): CA 59.216 59.216 56.569 2.647 RESID 161 (M): CB 33.409 33.409 31.860 1.549 RESID 161 (M): H 8.180 8.180 8.263 -0.083 RESID 162 (L): N 118.957 118.957 118.745 0.212 RESID 162 (L): HA 3.837 3.837 3.964 -0.127 RESID 162 (L): C 180.283 180.283 178.006 2.277 RESID 162 (L): CA 57.917 57.917 57.897 0.020 RESID 162 (L): CB 40.995 40.995 40.326 0.669 RESID 162 (L): H 8.075 8.075 7.380 0.695 RESID 163 (Q): N 118.336 118.336 117.497 0.839 RESID 163 (Q): HA 3.705 3.705 4.137 -0.432 RESID 163 (Q): C 177.777 177.777 177.591 0.186 RESID 163 (Q): CA 58.413 58.413 58.176 0.236 RESID 163 (Q): CB 28.600 28.600 28.294 0.306 RESID 163 (Q): H 7.942 7.942 7.878 0.064 RESID 164 (A): N 119.959 119.959 120.921 -0.962 RESID 164 (A): HA 4.042 4.042 4.352 -0.310 RESID 164 (A): C 179.262 179.262 178.810 0.452 RESID 164 (A): CA 53.989 53.989 53.788 0.201 RESID 164 (A): CB 18.630 18.630 18.816 -0.186 RESID 164 (A): H 7.799 7.799 7.919 -0.120 RESID 165 (L): N 114.998 114.998 117.317 -2.319 RESID 165 (L): HA 4.236 4.236 4.174 0.062 RESID 165 (L): C 177.607 177.607 178.195 -0.588 RESID 165 (L): CA 55.779 55.779 56.999 -1.220 RESID 165 (L): CB 41.445 41.445 42.761 -1.316 RESID 165 (L): H 7.845 7.845 7.608 0.237 RESID 166 (T): N 111.635 111.635 107.715 3.920 RESID 166 (T): HA 4.257 4.257 4.545 -0.288 RESID 166 (T): C 174.392 174.392 175.837 -1.445 RESID 166 (T): CA 62.567 62.567 62.914 -0.347 RESID 166 (T): CB 69.866 69.866 71.040 -1.175 RESID 166 (T): H 7.411 7.411 7.805 -0.394 RESID 167 (E): N 122.576 122.576 123.922 -1.346 RESID 167 (E): HA 4.154 4.154 4.324 -0.170 RESID 167 (E): C 175.948 175.948 175.087 0.861 RESID 167 (E): CA 56.784 56.784 55.983 0.801 RESID 167 (E): CB 30.233 30.233 28.511 1.722 RESID 167 (E): H 7.887 7.887 8.053 -0.166 RESID 168 (A): N 125.918 125.918 123.423 2.495 RESID 168 (A): HA 4.504 4.504 4.812 -0.308 RESID 168 (A): C 175.126 175.126 176.301 -1.175 RESID 168 (A): CA 51.062 51.062 49.424 1.638 RESID 168 (A): CB 18.100 18.100 19.288 -1.188 RESID 168 (A): H 8.298 8.298 7.973 0.325 RESID 170 (G): CA 45.244 45.244 44.886 0.358 RESID 171 (A): N 123.789 123.789 122.833 0.956 RESID 171 (A): HA 4.321 4.321 4.509 -0.188 RESID 171 (A): C 177.454 177.454 176.512 0.942 RESID 171 (A): CA 52.252 52.252 52.398 -0.146 RESID 171 (A): CB 19.509 19.509 20.006 -0.497 RESID 171 (A): H 7.976 7.976 7.934 0.042 RESID 172 (E): N 120.476 120.476 117.872 2.604 RESID 172 (E): HA 4.295 4.295 4.561 -0.266 RESID 172 (E): C 176.722 176.722 176.187 0.535 RESID 172 (E): CA 57.023 57.023 54.751 2.272 RESID 172 (E): CB 30.245 30.245 31.785 -1.540 RESID 172 (E): H 8.496 8.496 8.040 0.456 RESID 173 (G): N 110.561 110.561 109.613 0.948 RESID 173 (G): C 173.221 173.221 174.440 -1.219 RESID 173 (G): CA 45.197 45.197 45.593 -0.396 RESID 173 (G): H 8.224 8.224 8.242 -0.018 RESID 174 (C): N 116.706 116.706 119.096 -2.390 RESID 174 (C): HA 4.447 4.447 4.697 -0.250 RESID 174 (C): C 173.522 173.522 173.650 -0.128 RESID 174 (C): CA 58.884 58.884 57.502 1.382 RESID 174 (C): CB 28.608 28.608 30.872 -2.264 RESID 174 (C): H 7.611 7.611 7.660 -0.049 RESID 175 (T): N 123.215 123.215 114.833 8.382 RESID 175 (T): HA 4.921 4.921 5.026 -0.105 RESID 175 (T): C 173.513 173.513 174.088 -0.575 RESID 175 (T): CA 62.024 62.024 59.558 2.466 RESID 175 (T): CB 69.021 69.021 70.579 -1.558 RESID 175 (T): H 8.584 8.584 8.519 0.065 RESID 176 (I): N 127.792 127.792 115.020 12.772 RESID 176 (I): HA 4.448 4.448 4.490 -0.042 RESID 176 (I): C 172.845 172.845 173.517 -0.672 RESID 176 (I): CA 58.292 58.292 57.264 1.028 RESID 176 (I): CB 41.048 41.048 38.519 2.529 RESID 176 (I): H 9.262 9.262 7.912 1.349 RESID 177 (P): HA 4.563 4.563 4.699 -0.136 RESID 177 (P): C 173.505 173.505 175.624 -2.119 RESID 177 (P): CA 61.567 61.567 62.424 -0.857 RESID 177 (P): CB 31.603 31.603 32.038 -0.435 RESID 178 (L): N 129.143 129.143 125.666 3.477 RESID 178 (L): HA 4.905 4.905 4.543 0.362 RESID 178 (L): C 173.590 173.590 175.057 -1.467 RESID 178 (L): CA 53.464 53.464 53.563 -0.099 RESID 178 (L): CB 43.936 43.936 42.816 1.120 RESID 178 (L): H 8.946 8.946 7.859 1.087 RESID 179 (L): N 127.853 127.853 125.207 2.646 RESID 179 (L): HA 4.721 4.721 4.655 0.066 RESID 179 (L): C 176.082 176.082 175.462 0.620 RESID 179 (L): CA 53.465 53.465 53.327 0.138 RESID 179 (L): CB 40.973 40.973 43.971 -2.998 RESID 179 (L): H 8.664 8.664 7.573 1.091 RESID 180 (S): N 118.766 118.766 117.639 1.127 RESID 180 (S): C 173.905 173.905 175.217 -1.312 RESID 180 (S): CA 56.727 56.727 57.464 -0.737 RESID 180 (S): CB 64.086 64.086 65.335 -1.249 RESID 180 (S): H 8.430 8.430 8.312 0.118 RESID 181 (G): C 173.975 173.975 173.480 0.495 RESID 181 (G): CA 46.084 46.084 45.299 0.785 RESID 182 (L): N 118.541 118.541 115.382 3.159 RESID 182 (L): HA 4.531 4.531 4.708 -0.177 RESID 182 (L): C 176.673 176.673 176.594 0.079 RESID 182 (L): CA 53.432 53.432 53.931 -0.499 RESID 182 (L): CB 45.065 45.065 44.187 0.878 RESID 182 (L): H 7.555 7.555 7.453 0.102 RESID 185 (A): HA 3.977 3.977 4.140 -0.163 RESID 185 (A): C 177.699 177.699 178.140 -0.441 RESID 185 (A): CA 53.599 53.599 53.460 0.139 RESID 185 (A): CB 18.299 18.299 18.932 -0.633 RESID 186 (A): N 119.520 119.520 119.945 -0.425 RESID 186 (A): HA 4.305 4.305 4.470 -0.165 RESID 186 (A): C 176.907 176.907 176.747 0.160 RESID 186 (A): CA 51.046 51.046 52.835 -1.789 RESID 186 (A): CB 19.892 19.892 19.646 0.246 RESID 186 (A): H 7.671 7.671 8.125 -0.454 RESID 187 (Y): N 120.874 120.874 115.298 5.576 RESID 187 (Y): HA 4.247 4.247 4.934 -0.687 RESID 187 (Y): C 174.557 174.557 173.126 1.431 RESID 187 (Y): CA 54.891 54.891 53.065 1.826 RESID 187 (Y): CB 35.746 35.746 38.149 -2.403 RESID 187 (Y): H 7.379 7.379 7.297 0.082 RESID 189 (P): HA 4.131 4.131 4.207 -0.076 RESID 189 (P): C 178.528 178.528 178.414 0.114 RESID 189 (P): CA 64.545 64.545 65.105 -0.560 RESID 189 (P): CB 31.717 31.717 31.647 0.070 RESID 190 (E): N 118.023 118.023 117.927 0.096 RESID 190 (E): HA 3.882 3.882 3.574 0.308 RESID 190 (E): C 177.232 177.232 177.890 -0.658 RESID 190 (E): CA 59.673 59.673 58.715 0.958 RESID 190 (E): CB 28.524 28.524 28.514 0.010 RESID 190 (E): H 9.758 9.758 8.690 1.068 RESID 191 (L): N 115.896 115.896 118.035 -2.139 RESID 191 (L): HA 4.100 4.100 4.176 -0.076 RESID 191 (L): CA 55.026 55.026 56.020 -0.994 RESID 191 (L): CB 41.311 41.311 42.942 -1.631 RESID 191 (L): H 7.354 7.354 7.299 0.055 RESID 197 (V): CB 27.462 27.462 31.975 -4.513 RESID 198 (D): HA 4.646 4.646 4.767 -0.121 RESID 198 (D): C 176.459 176.459 175.984 0.475 RESID 198 (D): CA 53.739 53.739 52.883 0.856 RESID 198 (D): CB 41.627 41.627 44.214 -2.587 RESID 199 (G): N 115.611 115.611 107.419 8.192 RESID 199 (G): C 174.025 174.025 173.692 0.333 RESID 199 (G): CA 46.239 46.239 44.892 1.347 RESID 199 (G): H 8.716 8.716 8.535 0.181 RESID 200 (R): N 118.896 118.896 120.460 -1.564 RESID 200 (R): C 176.960 176.960 176.534 0.426 RESID 200 (R): CA 56.513 56.513 56.851 -0.338 RESID 200 (R): CB 30.551 30.551 29.966 0.585 RESID 200 (R): H 7.932 7.932 8.016 -0.084 RESID 203 (D): HA 5.018 5.018 4.677 0.341 RESID 203 (D): C 178.018 178.018 177.016 1.002 RESID 203 (D): CA 52.661 52.661 53.260 -0.598 RESID 203 (D): CB 40.582 40.582 42.087 -1.505 RESID 204 (G): N 108.943 108.943 109.796 -0.853 RESID 204 (G): C 174.311 174.311 175.214 -0.903 RESID 204 (G): CA 46.221 46.221 45.280 0.941 RESID 204 (G): H 7.933 7.933 7.508 0.425 RESID 205 (G): N 103.691 103.691 107.261 -3.570 RESID 205 (G): C 174.783 174.783 174.620 0.163 RESID 205 (G): CA 44.981 44.981 43.246 1.735 RESID 205 (G): H 7.590 7.590 8.216 -0.626 RESID 206 (F): N 120.850 120.850 121.760 -0.910 RESID 206 (F): C 177.316 177.316 177.732 -0.416 RESID 206 (F): CA 59.111 59.111 62.039 -2.928 RESID 206 (F): CB 34.454 34.454 38.941 -4.487 RESID 206 (F): H 7.433 7.433 7.895 -0.462 RESID 207 (R): HA 4.271 4.271 4.047 0.224 RESID 207 (R): CA 60.279 60.279 58.284 1.995 RESID 207 (R): CB 29.384 29.384 29.284 0.100 RESID 208 (Q): N 118.275 118.275 117.817 0.458 RESID 208 (Q): HA 4.036 4.036 4.064 -0.028 RESID 208 (Q): C 180.004 180.004 177.691 2.313 RESID 208 (Q): CA 59.330 59.330 58.799 0.531 RESID 208 (Q): CB 29.516 29.516 28.009 1.508 RESID 208 (Q): H 8.320 8.320 7.727 0.593 RESID 209 (V): N 121.258 121.258 116.316 4.942 RESID 209 (V): HA 3.528 3.528 3.658 -0.130 RESID 209 (V): C 176.536 176.536 177.372 -0.836 RESID 209 (V): CA 67.469 67.469 65.330 2.139 RESID 209 (V): CB 31.019 31.019 30.793 0.226 RESID 209 (V): H 8.269 8.269 7.393 0.876 RESID 210 (K): N 120.470 120.470 120.479 -0.009 RESID 210 (K): HA 3.503 3.503 3.963 -0.460 RESID 210 (K): C 178.066 178.066 178.547 -0.481 RESID 210 (K): CA 61.018 61.018 59.452 1.566 RESID 210 (K): CB 32.018 32.018 32.216 -0.198 RESID 210 (K): H 8.227 8.227 8.037 0.190 RESID 211 (E): N 117.072 117.072 118.756 -1.684 RESID 211 (E): HA 3.892 3.892 3.964 -0.072 RESID 211 (E): C 178.952 178.952 178.845 0.107 RESID 211 (E): CA 59.375 59.375 58.816 0.559 RESID 211 (E): CB 29.266 29.266 29.178 0.088 RESID 211 (E): H 8.661 8.661 7.730 0.931 RESID 212 (A): N 123.215 123.215 121.770 1.445 RESID 212 (A): HA 4.007 4.007 4.027 -0.020 RESID 212 (A): C 180.717 180.717 179.657 1.060 RESID 212 (A): CA 55.289 55.289 55.063 0.226 RESID 212 (A): CB 18.026 18.026 18.339 -0.313 RESID 212 (A): H 8.037 8.037 7.423 0.614 RESID 213 (V): N 121.109 121.109 118.610 2.499 RESID 213 (V): HA 3.755 3.755 3.788 -0.033 RESID 213 (V): C 178.113 178.113 176.898 1.215 RESID 213 (V): CA 65.937 65.937 64.992 0.945 RESID 213 (V): CB 31.543 31.543 31.932 -0.389 RESID 213 (V): H 8.302 8.302 7.518 0.784 RESID 214 (M): N 117.106 117.106 115.979 1.127 RESID 214 (M): HA 4.050 4.050 4.316 -0.266 RESID 214 (M): C 179.115 179.115 178.095 1.020 RESID 214 (M): CA 58.016 58.016 57.629 0.387 RESID 214 (M): CB 30.286 30.286 31.709 -1.423 RESID 214 (M): H 8.374 8.374 7.204 1.170 RESID 215 (R): N 119.366 119.366 117.322 2.044 RESID 215 (R): HA 3.925 3.925 4.244 -0.319 RESID 215 (R): C 178.995 178.995 177.350 1.645 RESID 215 (R): CA 59.685 59.685 58.099 1.585 RESID 215 (R): CB 29.673 29.673 29.911 -0.238 RESID 215 (R): H 8.214 8.214 7.594 0.620 RESID 216 (Y): N 119.622 119.622 119.828 -0.206 RESID 216 (Y): HA 4.113 4.113 4.300 -0.187 RESID 216 (Y): C 179.316 179.316 177.503 1.813 RESID 216 (Y): CA 62.067 62.067 61.419 0.648 RESID 216 (Y): CB 38.004 38.004 39.268 -1.264 RESID 216 (Y): H 7.561 7.561 7.322 0.239 RESID 217 (L): N 119.966 119.966 118.088 1.878 RESID 217 (L): HA 3.486 3.486 4.070 -0.584 RESID 217 (L): C 179.705 179.705 179.484 0.221 RESID 217 (L): CA 57.590 57.590 56.914 0.676 RESID 217 (L): CB 40.983 40.983 40.075 0.908 RESID 217 (L): H 8.656 8.656 8.058 0.598 RESID 218 (Q): N 117.026 117.026 118.392 -1.366 RESID 218 (Q): HA 3.985 3.985 3.963 0.022 RESID 218 (Q): C 177.092 177.092 177.908 -0.816 RESID 218 (Q): CA 57.702 57.702 58.789 -1.087 RESID 218 (Q): CB 28.273 28.273 27.980 0.293 RESID 218 (Q): H 7.808 7.808 8.076 -0.268 RESID 219 (T): N 109.130 109.130 114.161 -5.031 RESID 219 (T): HA 4.180 4.180 4.142 0.038 RESID 219 (T): C 174.675 174.675 175.165 -0.490 RESID 219 (T): CA 62.634 62.634 64.759 -2.125 RESID 219 (T): CB 69.779 69.779 68.666 1.113 RESID 219 (T): H 7.553 7.553 8.010 -0.457 RESID 220 (L): N 121.510 121.510 123.719 -2.209 RESID 220 (L): HA 4.133 4.133 4.604 -0.471 RESID 220 (L): C 176.562 176.562 176.558 0.004 RESID 220 (L): CA 54.529 54.529 54.096 0.433 RESID 220 (L): CB 41.418 41.418 40.655 0.763 RESID 220 (L): H 6.886 6.886 8.037 -1.151 N HA C CA CB H RESID 83 (S): -2.331 -0.208 -0.829 1.053 -0.181 -1.146 RESID 84 (K): -2.574 ----- -0.126 -0.920 0.595 -0.893 RESID 85 (D): 0.514 ----- ----- ----- ----- -0.024 RESID 86 (Y): -5.188 -0.154 ----- -0.624 -0.212 0.110 RESID 87 (D): -1.507 -0.012 0.730 1.729 -0.062 0.093 RESID 88 (V): -2.001 0.028 -1.026 -1.084 -0.170 0.642 RESID 89 (C): 0.360 -0.249 2.330 0.132 -1.888 0.018 RESID 90 (V): 1.965 0.006 -0.204 1.605 -1.526 0.230 RESID 91 (C): 2.538 -0.125 -0.758 1.590 -0.235 0.955 RESID 92 (H): 2.949 0.498 -0.385 -0.676 3.674 0.317 RESID 93 (S): 4.713 ----- ----- 0.843 0.746 1.884 RESID 94 (E): ----- 0.145 0.743 1.538 -0.055 ----- RESID 95 (E): -1.363 0.165 0.457 -0.163 1.476 0.422 RESID 96 (D): -0.402 0.296 -2.487 -0.017 1.479 -0.072 RESID 97 (L): 0.279 -0.822 -0.870 0.584 0.631 -0.315 RESID 98 (V): -1.611 -0.200 -0.060 1.716 -0.349 0.413 RESID 99 (A): -0.649 0.205 0.385 -0.189 0.472 0.280 RESID 100 (A): -0.908 0.474 -0.370 0.185 0.839 -0.203 RESID 101 (Q): 0.409 -0.295 1.398 0.330 -0.629 0.817 RESID 102 (D): 0.737 0.005 0.693 0.229 -1.615 0.754 RESID 103 (L): 5.580 -1.189 -0.389 -0.529 -1.942 -0.257 RESID 104 (V): 1.547 -0.513 -0.006 2.415 -0.138 0.091 RESID 105 (S): -1.861 0.058 1.127 0.622 -0.039 0.748 RESID 106 (Y): 2.295 -0.119 1.007 -0.719 0.574 0.874 RESID 107 (L): 1.310 -0.296 0.010 1.215 0.555 0.592 RESID 108 (E): 0.083 0.492 -0.058 -0.510 0.544 0.390 RESID 109 (G): -0.080 ----- 0.571 0.924 ----- 0.080 RESID 111 (T): ----- -0.091 ----- -0.337 0.320 ----- RESID 112 (A): ----- 0.151 -1.078 -0.046 0.157 ----- RESID 113 (S): 2.220 0.007 0.729 0.351 0.086 0.337 RESID 114 (L): -1.299 -0.303 -0.758 -1.140 -0.167 -0.830 RESID 115 (R): 0.313 0.157 1.741 -0.458 -1.158 1.110 RESID 116 (A): 4.831 1.140 -2.058 -0.577 3.397 1.957 RESID 117 (F): -2.403 -0.232 -1.471 -0.349 -0.427 -0.379 RESID 118 (L): 1.997 ----- -0.979 -0.517 -3.707 -0.211 RESID 119 (Q): ----- ----- ----- 2.229 ----- ----- RESID 120 (L): 4.814 -0.228 -0.997 -0.845 -0.394 0.366 RESID 121 (R): -1.960 -0.701 0.661 -0.283 -1.151 -0.514 RESID 122 (D): 2.302 -0.242 ----- 0.103 -1.657 -1.022 RESID 123 (A): -3.364 -0.476 0.678 0.524 -0.426 -0.248 RESID 124 (T): -0.132 -0.204 0.646 1.436 0.771 0.015 RESID 128 (A): ----- -0.318 2.188 0.556 -0.809 ----- RESID 129 (I): 0.474 -0.618 1.236 0.873 -1.419 -0.035 RESID 130 (V): 1.185 -0.292 0.601 -0.207 0.240 -0.090 RESID 136 (A): ----- 0.148 ----- -0.196 0.895 ----- RESID 137 (L): 1.082 ----- ----- ----- -0.215 0.527 RESID 139 (S): ----- 0.251 -1.847 -1.409 0.646 ----- RESID 140 (S): -3.319 0.759 0.218 -2.857 2.338 -0.040 RESID 141 (H): 2.341 -0.215 0.423 1.632 0.541 -1.525 RESID 142 (C): -6.515 0.873 1.804 -2.123 0.939 0.339 RESID 143 (R): 1.348 0.231 -0.369 0.165 -0.907 0.455 RESID 144 (V): 1.976 0.648 1.529 -2.037 1.552 0.696 RESID 145 (L): -4.524 -0.357 -1.639 -0.311 -1.609 -0.292 RESID 146 (L): 3.640 -0.308 -2.532 -0.260 -0.703 0.622 RESID 147 (I): 10.965 -1.721 -3.117 4.374 -5.738 1.289 RESID 148 (T): 8.696 ----- 0.234 -0.821 -0.080 -1.235 RESID 149 (P): ----- -0.177 1.736 1.147 -0.230 ----- RESID 150 (G): -1.176 ----- 1.608 1.412 ----- 0.258 RESID 151 (F): 5.436 -0.212 -1.070 2.284 0.780 0.213 RESID 152 (L): -5.830 -0.320 0.214 -0.044 -0.324 -0.352 RESID 153 (Q): -1.147 0.157 -0.968 -1.869 1.154 -0.751 RESID 154 (D): 1.306 0.175 -1.832 -2.770 1.263 -0.106 RESID 155 (P): ----- -0.431 0.606 -0.395 0.209 ----- RESID 156 (W): -1.386 -0.201 0.501 1.009 -0.608 -0.247 RESID 157 (C): 2.892 1.325 -0.851 1.018 -0.861 -0.753 RESID 158 (K): -3.791 -0.488 0.383 1.676 0.015 0.557 RESID 159 (Y): 2.373 -0.204 -1.357 0.120 -1.282 -0.722 RESID 160 (Q): -2.270 -0.572 1.480 -0.650 -1.272 -0.582 RESID 161 (M): 1.582 -0.838 -0.746 2.647 1.549 -0.083 RESID 162 (L): 0.212 -0.127 2.277 0.020 0.669 0.695 RESID 163 (Q): 0.839 -0.432 0.186 0.236 0.306 0.064 RESID 164 (A): -0.962 -0.310 0.452 0.201 -0.186 -0.120 RESID 165 (L): -2.319 0.062 -0.588 -1.220 -1.316 0.237 RESID 166 (T): 3.920 -0.288 -1.445 -0.347 -1.175 -0.394 RESID 167 (E): -1.346 -0.170 0.861 0.801 1.722 -0.166 RESID 168 (A): 2.495 -0.308 -1.175 1.638 -1.188 0.325 RESID 170 (G): ----- ----- ----- 0.358 ----- ----- RESID 171 (A): 0.956 -0.188 0.942 -0.146 -0.497 0.042 RESID 172 (E): 2.604 -0.266 0.535 2.272 -1.540 0.456 RESID 173 (G): 0.948 ----- -1.219 -0.396 ----- -0.018 RESID 174 (C): -2.390 -0.250 -0.128 1.382 -2.264 -0.049 RESID 175 (T): 8.382 -0.105 -0.575 2.466 -1.558 0.065 RESID 176 (I): 12.772 -0.042 -0.672 1.028 2.529 1.349 RESID 177 (P): ----- -0.136 -2.119 -0.857 -0.435 ----- RESID 178 (L): 3.477 0.362 -1.467 -0.099 1.120 1.087 RESID 179 (L): 2.646 0.066 0.620 0.138 -2.998 1.091 RESID 180 (S): 1.127 ----- -1.312 -0.737 -1.249 0.118 RESID 181 (G): ----- ----- 0.495 0.785 ----- ----- RESID 182 (L): 3.159 -0.177 0.079 -0.499 0.878 0.102 RESID 185 (A): ----- -0.163 -0.441 0.139 -0.633 ----- RESID 186 (A): -0.425 -0.165 0.160 -1.789 0.246 -0.454 RESID 187 (Y): 5.576 -0.687 1.431 1.826 -2.403 0.082 RESID 189 (P): ----- -0.076 0.114 -0.560 0.070 ----- RESID 190 (E): 0.096 0.308 -0.658 0.958 0.010 1.068 RESID 191 (L): -2.139 -0.076 ----- -0.994 -1.631 0.055 RESID 197 (V): ----- ----- ----- ----- -4.513 ----- RESID 198 (D): ----- -0.121 0.475 0.856 -2.587 ----- RESID 199 (G): 8.192 ----- 0.333 1.347 ----- 0.181 RESID 200 (R): -1.564 ----- 0.426 -0.338 0.585 -0.084 RESID 203 (D): ----- 0.341 1.002 -0.598 -1.505 ----- RESID 204 (G): -0.853 ----- -0.903 0.941 ----- 0.425 RESID 205 (G): -3.570 ----- 0.163 1.735 ----- -0.626 RESID 206 (F): -0.910 ----- -0.416 -2.928 -4.487 -0.462 RESID 207 (R): ----- 0.224 ----- 1.995 0.100 ----- RESID 208 (Q): 0.458 -0.028 2.313 0.531 1.508 0.593 RESID 209 (V): 4.942 -0.130 -0.836 2.139 0.226 0.876 RESID 210 (K): -0.009 -0.460 -0.481 1.566 -0.198 0.190 RESID 211 (E): -1.684 -0.072 0.107 0.559 0.088 0.931 RESID 212 (A): 1.445 -0.020 1.060 0.226 -0.313 0.614 RESID 213 (V): 2.499 -0.033 1.215 0.945 -0.389 0.784 RESID 214 (M): 1.127 -0.266 1.020 0.387 -1.423 1.170 RESID 215 (R): 2.044 -0.319 1.645 1.585 -0.238 0.620 RESID 216 (Y): -0.206 -0.187 1.813 0.648 -1.264 0.239 RESID 217 (L): 1.878 -0.584 0.221 0.676 0.908 0.598 RESID 218 (Q): -1.366 0.022 -0.816 -1.087 0.293 -0.268 RESID 219 (T): -5.031 0.038 -0.490 -2.125 1.113 -0.457 RESID 220 (L): -2.209 -0.471 0.004 0.433 0.763 -1.151 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 99 Average Difference: -0.730 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 115 Average Difference: 0.082 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 106 Average Difference: -0.005 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 115 Average Difference: -0.250 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 108 Average Difference: 0.283 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 99 Average Difference: -0.155 +/- 0.639 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.058 -0.255 RESID 82 (W): C 175.458 175.458 176.035 -0.577 RESID 82 (W): CA 55.726 55.726 56.868 -1.142 RESID 82 (W): CB 28.292 28.292 30.188 -1.896 RESID 83 (S): N 115.142 115.142 116.925 -1.783 RESID 83 (S): HA 4.341 4.341 4.454 -0.113 RESID 83 (S): C 173.515 173.515 174.851 -1.336 RESID 83 (S): CA 60.090 60.090 58.910 1.181 RESID 83 (S): CB 63.720 63.720 63.209 0.511 RESID 83 (S): H 7.703 7.703 8.339 -0.636 RESID 84 (K): N 117.459 117.459 119.936 -2.477 RESID 84 (K): C 175.682 175.682 175.182 0.500 RESID 84 (K): CA 54.556 54.556 55.965 -1.409 RESID 84 (K): CB 35.909 35.909 34.326 1.583 RESID 84 (K): H 7.051 7.051 7.668 -0.617 RESID 85 (D): N 120.354 120.354 119.392 0.962 RESID 85 (D): H 8.430 8.430 8.680 -0.250 RESID 86 (Y): N 111.899 111.899 118.504 -6.605 RESID 86 (Y): HA 4.625 4.625 4.892 -0.267 RESID 86 (Y): CA 56.601 56.601 57.087 -0.486 RESID 86 (Y): CB 41.643 41.643 41.078 0.565 RESID 86 (Y): H 7.789 7.789 7.780 0.009 RESID 87 (D): N 118.283 118.283 121.826 -3.543 RESID 87 (D): HA 5.108 5.108 5.004 0.104 RESID 87 (D): C 176.004 176.004 175.381 0.623 RESID 87 (D): CA 57.287 57.287 55.262 2.025 RESID 87 (D): CB 44.463 44.463 43.900 0.563 RESID 87 (D): H 9.478 9.478 9.398 0.080 RESID 88 (V): N 116.247 116.247 117.610 -1.363 RESID 88 (V): HA 4.794 4.794 4.882 -0.088 RESID 88 (V): C 172.171 172.171 173.225 -1.054 RESID 88 (V): CA 60.265 60.265 60.945 -0.680 RESID 88 (V): CB 36.044 36.044 36.370 -0.326 RESID 88 (V): H 8.396 8.396 7.717 0.679 RESID 89 (C): N 125.782 125.782 124.241 1.541 RESID 89 (C): HA 4.498 4.498 4.701 -0.203 RESID 89 (C): C 174.512 174.512 172.456 2.056 RESID 89 (C): CA 55.754 55.754 55.492 0.262 RESID 89 (C): CB 28.721 28.721 30.631 -1.910 RESID 89 (C): H 8.214 8.214 8.172 0.042 RESID 90 (V): N 129.031 129.031 126.996 2.035 RESID 90 (V): HA 4.535 4.535 4.806 -0.271 RESID 90 (V): C 173.477 173.477 173.740 -0.263 RESID 90 (V): CA 61.937 61.937 60.803 1.134 RESID 90 (V): CB 32.952 32.952 34.480 -1.528 RESID 90 (V): H 8.779 8.779 8.585 0.194 RESID 91 (C): N 130.380 130.380 129.753 0.627 RESID 91 (C): HA 4.950 4.950 4.834 0.116 RESID 91 (C): C 172.763 172.763 173.139 -0.376 RESID 91 (C): CA 58.151 58.151 57.248 0.903 RESID 91 (C): CB 28.404 28.404 28.338 0.066 RESID 91 (C): H 9.138 9.138 8.631 0.507 RESID 92 (H): N 125.262 125.262 125.406 -0.144 RESID 92 (H): HA 5.514 5.514 4.907 0.607 RESID 92 (H): C 173.125 173.125 172.885 0.240 RESID 92 (H): CA 53.678 53.678 54.691 -1.013 RESID 92 (H): CB 34.880 34.880 31.901 2.979 RESID 92 (H): H 8.985 8.985 8.461 0.524 RESID 93 (S): N 118.636 118.636 114.967 3.669 RESID 93 (S): CA 58.312 58.312 56.688 1.625 RESID 93 (S): CB 64.958 64.958 64.196 0.762 RESID 93 (S): H 10.453 10.453 8.806 1.647 RESID 94 (E): HA 4.025 4.025 3.918 0.107 RESID 94 (E): C 178.683 178.683 177.860 0.823 RESID 94 (E): CA 60.451 60.451 58.729 1.722 RESID 94 (E): CB 29.496 29.496 29.555 -0.059 RESID 95 (E): N 117.324 117.324 118.881 -1.557 RESID 95 (E): HA 4.230 4.230 4.144 0.086 RESID 95 (E): C 176.950 176.950 177.350 -0.400 RESID 95 (E): CA 57.986 57.986 58.261 -0.275 RESID 95 (E): CB 30.724 30.724 29.735 0.989 RESID 95 (E): H 8.485 8.485 7.789 0.696 RESID 96 (D): N 118.103 118.103 118.635 -0.532 RESID 96 (D): HA 5.171 5.171 5.004 0.167 RESID 96 (D): C 174.269 174.269 176.664 -2.395 RESID 96 (D): CA 53.375 53.375 53.704 -0.329 RESID 96 (D): CB 43.093 43.093 41.036 2.057 RESID 96 (D): H 7.511 7.511 7.728 -0.217 RESID 97 (L): N 120.251 120.251 120.150 0.101 RESID 97 (L): HA 3.484 3.484 4.377 -0.893 RESID 97 (L): C 176.892 176.892 177.699 -0.807 RESID 97 (L): CA 59.118 59.118 58.856 0.262 RESID 97 (L): CB 42.247 42.247 41.702 0.545 RESID 97 (L): H 7.115 7.115 7.626 -0.511 RESID 98 (V): N 117.053 117.053 119.673 -2.620 RESID 98 (V): HA 3.561 3.561 3.715 -0.153 RESID 98 (V): C 177.735 177.735 177.772 -0.037 RESID 98 (V): CA 67.042 67.042 65.598 1.444 RESID 98 (V): CB 30.891 30.891 30.998 -0.107 RESID 98 (V): H 8.289 8.289 8.110 0.179 RESID 99 (A): N 122.277 122.277 122.508 -0.231 RESID 99 (A): HA 4.212 4.212 4.042 0.170 RESID 99 (A): C 179.621 179.621 179.319 0.302 RESID 99 (A): CA 55.002 55.002 55.071 -0.069 RESID 99 (A): CB 18.320 18.320 18.008 0.312 RESID 99 (A): H 7.724 7.724 7.864 -0.140 RESID 100 (A): N 119.565 119.565 120.846 -1.281 RESID 100 (A): HA 4.237 4.237 3.737 0.500 RESID 100 (A): C 179.256 179.256 179.359 -0.103 RESID 100 (A): CA 55.235 55.235 55.148 0.088 RESID 100 (A): CB 18.565 18.565 17.559 1.006 RESID 100 (A): H 8.033 8.033 8.446 -0.413 RESID 101 (Q): N 118.001 118.001 117.958 0.043 RESID 101 (Q): HA 3.770 3.770 3.980 -0.210 RESID 101 (Q): C 179.423 179.423 178.252 1.171 RESID 101 (Q): CA 58.715 58.715 58.694 0.021 RESID 101 (Q): CB 28.058 28.058 28.386 -0.328 RESID 101 (Q): H 8.662 8.662 7.886 0.776 RESID 102 (D): N 122.430 122.430 121.246 1.184 RESID 102 (D): HA 4.425 4.425 4.488 -0.063 RESID 102 (D): C 179.197 179.197 178.639 0.558 RESID 102 (D): CA 57.397 57.397 56.611 0.786 RESID 102 (D): CB 39.585 39.585 41.043 -1.458 RESID 102 (D): H 8.732 8.732 7.689 1.043 RESID 103 (L): N 124.170 124.170 120.758 3.412 RESID 103 (L): HA 3.303 3.303 4.238 -0.935 RESID 103 (L): C 178.120 178.120 178.991 -0.871 RESID 103 (L): CA 57.766 57.766 58.116 -0.350 RESID 103 (L): CB 39.593 39.593 42.117 -2.524 RESID 103 (L): H 8.131 8.131 8.206 -0.075 RESID 104 (V): N 120.291 120.291 118.492 1.799 RESID 104 (V): HA 3.141 3.141 3.575 -0.434 RESID 104 (V): C 177.461 177.461 177.210 0.251 RESID 104 (V): CA 68.307 68.307 66.153 2.154 RESID 104 (V): CB 31.147 31.147 31.466 -0.319 RESID 104 (V): H 8.093 8.093 8.654 -0.561 RESID 105 (S): N 114.019 114.019 114.492 -0.473 RESID 105 (S): HA 4.247 4.247 4.091 0.156 RESID 105 (S): C 177.401 177.401 175.757 1.644 RESID 105 (S): CA 61.824 61.824 60.868 0.956 RESID 105 (S): CB 62.704 62.704 62.894 -0.190 RESID 105 (S): H 8.473 8.473 7.734 0.739 RESID 106 (Y): N 123.457 123.457 119.670 3.787 RESID 106 (Y): HA 4.110 4.110 4.258 -0.148 RESID 106 (Y): C 178.447 178.447 177.565 0.882 RESID 106 (Y): CA 60.894 60.894 61.319 -0.425 RESID 106 (Y): CB 38.912 38.912 38.798 0.114 RESID 106 (Y): H 8.301 8.301 7.468 0.833 RESID 107 (L): N 119.240 119.240 116.295 2.945 RESID 107 (L): HA 3.705 3.705 4.169 -0.464 RESID 107 (L): C 179.123 179.123 178.550 0.573 RESID 107 (L): CA 57.949 57.949 57.242 0.707 RESID 107 (L): CB 40.696 40.696 41.741 -1.045 RESID 107 (L): H 8.547 8.547 7.465 1.082 RESID 108 (E): N 119.005 119.005 118.742 0.263 RESID 108 (E): HA 4.585 4.585 4.263 0.322 RESID 108 (E): C 178.348 178.348 178.274 0.074 RESID 108 (E): CA 58.654 58.654 57.966 0.688 RESID 108 (E): CB 30.190 30.190 29.366 0.824 RESID 108 (E): H 8.576 8.576 8.330 0.246 RESID 109 (G): N 105.353 105.353 108.522 -3.169 RESID 109 (G): C 174.390 174.390 173.895 0.495 RESID 109 (G): CA 45.229 45.229 44.968 0.261 RESID 109 (G): H 7.726 7.726 7.624 0.102 RESID 111 (T): HA 4.114 4.114 4.601 -0.487 RESID 111 (T): CA 64.024 64.024 62.190 1.835 RESID 111 (T): CB 68.900 68.900 68.464 0.436 RESID 112 (A): HA 4.294 4.294 4.444 -0.150 RESID 112 (A): C 176.614 176.614 176.925 -0.311 RESID 112 (A): CA 52.678 52.678 51.917 0.761 RESID 112 (A): CB 18.862 18.862 18.919 -0.057 RESID 113 (S): N 113.402 113.402 113.003 0.399 RESID 113 (S): HA 4.073 4.073 4.200 -0.127 RESID 113 (S): C 174.486 174.486 173.314 1.172 RESID 113 (S): CA 58.596 58.596 58.881 -0.285 RESID 113 (S): CB 62.203 62.203 62.506 -0.303 RESID 113 (S): H 8.107 8.107 8.377 -0.270 RESID 114 (L): N 119.004 119.004 121.544 -2.540 RESID 114 (L): HA 4.115 4.115 4.555 -0.440 RESID 114 (L): C 175.657 175.657 176.082 -0.425 RESID 114 (L): CA 54.419 54.419 54.498 -0.079 RESID 114 (L): CB 43.183 43.183 43.707 -0.524 RESID 114 (L): H 7.184 7.184 7.972 -0.788 RESID 115 (R): N 122.105 122.105 123.989 -1.884 RESID 115 (R): HA 4.898 4.898 4.672 0.226 RESID 115 (R): C 176.534 176.534 174.295 2.239 RESID 115 (R): CA 54.453 54.453 55.008 -0.555 RESID 115 (R): CB 29.988 29.988 33.707 -3.719 RESID 115 (R): H 9.724 9.724 8.755 0.969 RESID 116 (A): N 131.894 131.894 127.299 4.595 RESID 116 (A): HA 6.227 6.227 5.116 1.111 RESID 116 (A): C 174.376 174.376 176.208 -1.832 RESID 116 (A): CA 50.044 50.044 50.809 -0.765 RESID 116 (A): CB 24.421 24.421 21.425 2.996 RESID 116 (A): H 9.955 9.955 8.493 1.462 RESID 117 (F): N 116.116 116.116 119.006 -2.890 RESID 117 (F): HA 4.766 4.766 5.159 -0.393 RESID 117 (F): C 172.358 172.358 172.844 -0.486 RESID 117 (F): CA 55.508 55.508 54.856 0.652 RESID 117 (F): CB 41.139 41.139 40.940 0.199 RESID 117 (F): H 8.078 8.078 8.433 -0.355 RESID 118 (L): N 120.827 120.827 115.623 5.204 RESID 118 (L): C 175.450 175.450 175.944 -0.494 RESID 118 (L): CA 53.237 53.237 54.236 -0.999 RESID 118 (L): CB 40.511 40.511 45.617 -5.106 RESID 118 (L): H 8.249 8.249 8.269 -0.020 RESID 119 (Q): CA 57.033 57.033 54.755 2.278 RESID 120 (L): N 129.555 129.555 124.818 4.737 RESID 120 (L): HA 4.252 4.252 4.406 -0.154 RESID 120 (L): C 176.783 176.783 177.128 -0.345 RESID 120 (L): CA 54.391 54.391 55.146 -0.755 RESID 120 (L): CB 42.611 42.611 42.986 -0.375 RESID 120 (L): H 8.887 8.887 8.339 0.548 RESID 121 (R): N 122.844 122.844 123.257 -0.413 RESID 121 (R): HA 3.447 3.447 4.197 -0.750 RESID 121 (R): C 175.707 175.707 175.546 0.161 RESID 121 (R): CA 55.792 55.792 56.246 -0.454 RESID 121 (R): CB 29.488 29.488 30.567 -1.079 RESID 121 (R): H 8.189 8.189 8.450 -0.261 RESID 122 (D): N 121.253 121.253 119.070 2.183 RESID 122 (D): HA 4.420 4.420 4.733 -0.313 RESID 122 (D): CA 53.749 53.749 53.422 0.327 RESID 122 (D): CB 41.493 41.493 42.463 -0.970 RESID 122 (D): H 7.347 7.347 8.455 -1.108 RESID 123 (A): N 124.178 124.178 126.538 -2.360 RESID 123 (A): HA 4.295 4.295 4.239 0.056 RESID 123 (A): C 177.581 177.581 177.679 -0.098 RESID 123 (A): CA 52.257 52.257 52.132 0.125 RESID 123 (A): CB 19.436 19.436 19.131 0.305 RESID 123 (A): H 8.132 8.132 8.196 -0.064 RESID 124 (T): N 115.749 115.749 117.894 -2.145 RESID 124 (T): HA 4.458 4.458 4.206 0.252 RESID 124 (T): C 173.228 173.228 173.630 -0.402 RESID 124 (T): CA 60.060 60.060 61.428 -1.368 RESID 124 (T): CB 69.431 69.431 68.501 0.930 RESID 124 (T): H 8.215 8.215 8.260 -0.045 RESID 128 (A): HA 4.232 4.232 4.857 -0.625 RESID 128 (A): C 177.493 177.493 177.590 -0.097 RESID 128 (A): CA 52.299 52.299 52.786 -0.487 RESID 128 (A): CB 19.270 19.270 18.673 0.597 RESID 129 (I): N 119.862 119.862 121.110 -1.248 RESID 129 (I): HA 4.064 4.064 4.659 -0.595 RESID 129 (I): C 176.394 176.394 175.328 1.066 RESID 129 (I): CA 61.118 61.118 59.997 1.121 RESID 129 (I): CB 38.250 38.250 40.552 -2.302 RESID 129 (I): H 8.082 8.082 8.531 -0.449 RESID 130 (V): N 123.792 123.792 123.361 0.431 RESID 130 (V): HA 4.074 4.074 4.123 -0.049 RESID 130 (V): C 175.993 175.993 175.473 0.520 RESID 130 (V): CA 62.289 62.289 62.688 -0.399 RESID 130 (V): CB 32.667 32.667 32.793 -0.126 RESID 130 (V): H 8.131 8.131 8.455 -0.324 RESID 136 (A): HA 4.167 4.167 4.155 0.012 RESID 136 (A): CA 54.496 54.496 54.784 -0.288 RESID 136 (A): CB 18.948 18.948 18.106 0.842 RESID 137 (L): N 119.739 119.739 118.681 1.058 RESID 137 (L): CB 41.563 41.563 40.526 1.037 RESID 137 (L): H 8.370 8.370 8.453 -0.083 RESID 139 (S): HA 4.585 4.585 4.452 0.133 RESID 139 (S): C 172.668 172.668 174.842 -2.174 RESID 139 (S): CA 58.298 58.298 59.647 -1.349 RESID 139 (S): CB 64.540 64.540 63.742 0.798 RESID 140 (S): N 112.587 112.587 117.036 -4.449 RESID 140 (S): HA 5.345 5.345 4.565 0.780 RESID 140 (S): C 174.766 174.766 174.892 -0.126 RESID 140 (S): CA 55.766 55.766 59.003 -3.237 RESID 140 (S): CB 66.394 66.394 64.653 1.741 RESID 140 (S): H 7.456 7.456 7.626 -0.170 RESID 141 (H): N 121.856 121.856 122.871 -1.015 RESID 141 (H): HA 4.506 4.506 4.709 -0.203 RESID 141 (H): C 175.640 175.640 175.347 0.293 RESID 141 (H): CA 60.274 60.274 57.775 2.499 RESID 141 (H): CB 32.429 32.429 31.300 1.129 RESID 141 (H): H 7.473 7.473 8.880 -1.407 RESID 142 (C): N 110.991 110.991 117.077 -6.086 RESID 142 (C): HA 5.275 5.275 4.425 0.850 RESID 142 (C): C 174.362 174.362 172.609 1.753 RESID 142 (C): CA 56.113 56.113 58.324 -2.211 RESID 142 (C): CB 31.385 31.385 30.941 0.444 RESID 142 (C): H 7.804 7.804 7.450 0.354 RESID 143 (R): N 123.094 123.094 122.100 0.994 RESID 143 (R): HA 5.174 5.174 5.080 0.094 RESID 143 (R): C 174.735 174.735 174.245 0.490 RESID 143 (R): CA 54.391 54.391 54.328 0.063 RESID 143 (R): CB 33.087 33.087 33.575 -0.488 RESID 143 (R): H 8.869 8.869 8.281 0.588 RESID 144 (V): N 124.468 124.468 123.462 1.006 RESID 144 (V): HA 4.859 4.859 4.215 0.644 RESID 144 (V): C 175.013 175.013 173.945 1.068 RESID 144 (V): CA 59.762 59.762 60.898 -1.136 RESID 144 (V): CB 34.531 34.531 32.856 1.675 RESID 144 (V): H 8.834 8.834 8.099 0.735 RESID 145 (L): N 125.706 125.706 126.332 -0.626 RESID 145 (L): HA 4.679 4.679 5.057 -0.378 RESID 145 (L): C 173.219 173.219 175.650 -2.431 RESID 145 (L): CA 52.957 52.957 54.005 -1.048 RESID 145 (L): CB 42.374 42.374 45.679 -3.305 RESID 145 (L): H 7.606 7.606 7.971 -0.365 RESID 146 (L): N 128.106 128.106 122.704 5.402 RESID 146 (L): HA 4.516 4.516 4.839 -0.323 RESID 146 (L): C 172.850 172.850 175.006 -2.156 RESID 146 (L): CA 53.971 53.971 54.476 -0.505 RESID 146 (L): CB 40.883 40.883 40.985 -0.102 RESID 146 (L): H 8.387 8.387 8.002 0.385 RESID 147 (I): N 127.527 127.527 117.511 10.016 RESID 147 (I): HA 3.020 3.020 4.676 -1.656 RESID 147 (I): C 172.132 172.132 174.346 -2.214 RESID 147 (I): CA 63.327 63.327 58.909 4.418 RESID 147 (I): CB 35.498 35.498 41.103 -5.605 RESID 147 (I): H 8.814 8.814 7.539 1.275 RESID 148 (T): N 118.762 118.762 109.988 8.774 RESID 148 (T): C 174.584 174.584 174.073 0.511 RESID 148 (T): CA 58.211 58.211 58.835 -0.624 RESID 148 (T): CB 69.535 69.535 68.744 0.791 RESID 148 (T): H 6.912 6.912 8.058 -1.146 RESID 149 (P): HA 4.208 4.208 4.310 -0.102 RESID 149 (P): C 179.695 179.695 177.370 2.325 RESID 149 (P): CA 66.025 66.025 64.736 1.289 RESID 149 (P): CB 31.559 31.559 32.030 -0.471 RESID 150 (G): N 105.134 105.134 104.859 0.275 RESID 150 (G): C 176.935 176.935 175.748 1.187 RESID 150 (G): CA 46.918 46.918 45.474 1.444 RESID 150 (G): H 8.405 8.405 8.025 0.380 RESID 151 (F): N 124.888 124.888 119.864 5.024 RESID 151 (F): HA 4.240 4.240 4.352 -0.112 RESID 151 (F): C 176.815 176.815 177.771 -0.956 RESID 151 (F): CA 61.221 61.221 58.978 2.243 RESID 151 (F): CB 40.348 40.348 39.335 1.013 RESID 151 (F): H 8.308 8.308 8.042 0.266 RESID 152 (L): N 112.498 112.498 117.203 -4.705 RESID 152 (L): HA 4.011 4.011 4.361 -0.350 RESID 152 (L): C 177.698 177.698 177.208 0.490 RESID 152 (L): CA 56.477 56.477 56.046 0.431 RESID 152 (L): CB 41.368 41.368 41.819 -0.451 RESID 152 (L): H 7.641 7.641 7.792 -0.151 RESID 153 (Q): N 114.736 114.736 116.447 -1.711 RESID 153 (Q): HA 4.322 4.322 4.103 0.219 RESID 153 (Q): C 174.854 174.854 175.803 -0.949 RESID 153 (Q): CA 55.196 55.196 56.942 -1.746 RESID 153 (Q): CB 29.661 29.661 28.566 1.095 RESID 153 (Q): H 7.250 7.250 7.963 -0.713 RESID 154 (D): N 123.331 123.331 122.364 0.967 RESID 154 (D): HA 5.113 5.113 4.673 0.440 RESID 154 (D): C 174.343 174.343 176.527 -2.184 RESID 154 (D): CA 50.752 50.752 54.203 -3.451 RESID 154 (D): CB 43.223 43.223 41.117 2.106 RESID 154 (D): H 7.402 7.402 7.506 -0.104 RESID 155 (P): HA 4.105 4.105 4.511 -0.406 RESID 155 (P): C 179.251 179.251 178.605 0.646 RESID 155 (P): CA 65.219 65.219 65.708 -0.489 RESID 155 (P): CB 32.301 32.301 32.203 0.098 RESID 156 (W): N 120.289 120.289 121.283 -0.994 RESID 156 (W): HA 4.238 4.238 4.428 -0.190 RESID 156 (W): C 178.474 178.474 178.155 0.319 RESID 156 (W): CA 62.196 62.196 61.108 1.088 RESID 156 (W): CB 28.856 28.856 29.235 -0.379 RESID 156 (W): H 8.264 8.264 8.386 -0.122 RESID 157 (C): N 120.377 120.377 118.191 2.186 RESID 157 (C): HA 5.470 5.470 3.926 1.544 RESID 157 (C): C 176.357 176.357 176.869 -0.512 RESID 157 (C): CA 63.840 63.840 63.449 0.391 RESID 157 (C): CB 25.771 25.771 27.490 -1.719 RESID 157 (C): H 7.722 7.722 8.715 -0.993 RESID 158 (K): N 118.119 118.119 121.094 -2.975 RESID 158 (K): HA 3.566 3.566 4.003 -0.437 RESID 158 (K): C 178.199 178.199 177.525 0.674 RESID 158 (K): CA 60.366 60.366 58.511 1.855 RESID 158 (K): CB 31.575 31.575 31.588 -0.013 RESID 158 (K): H 8.218 8.218 7.734 0.484 RESID 159 (Y): N 119.640 119.640 116.494 3.146 RESID 159 (Y): HA 4.029 4.029 4.225 -0.196 RESID 159 (Y): C 177.653 177.653 177.746 -0.093 RESID 159 (Y): CA 61.453 61.453 61.014 0.438 RESID 159 (Y): CB 37.566 37.566 38.519 -0.953 RESID 159 (Y): H 7.653 7.653 8.047 -0.394 RESID 160 (Q): N 117.679 117.679 116.481 1.198 RESID 160 (Q): HA 3.365 3.365 4.007 -0.642 RESID 160 (Q): C 179.001 179.001 177.844 1.157 RESID 160 (Q): CA 57.662 57.662 57.294 0.368 RESID 160 (Q): CB 27.700 27.700 29.333 -1.633 RESID 160 (Q): H 7.681 7.681 7.877 -0.196 RESID 161 (M): N 118.199 118.199 117.758 0.441 RESID 161 (M): HA 3.694 3.694 4.385 -0.691 RESID 161 (M): C 176.401 176.401 177.488 -1.087 RESID 161 (M): CA 59.216 59.216 57.575 1.641 RESID 161 (M): CB 33.409 33.409 32.181 1.228 RESID 161 (M): H 8.180 8.180 8.318 -0.138 RESID 162 (L): N 118.957 118.957 117.633 1.324 RESID 162 (L): HA 3.837 3.837 3.964 -0.127 RESID 162 (L): C 180.283 180.283 177.830 2.453 RESID 162 (L): CA 57.917 57.917 57.236 0.680 RESID 162 (L): CB 40.995 40.995 41.260 -0.265 RESID 162 (L): H 8.075 8.075 7.250 0.825 RESID 163 (Q): N 118.336 118.336 117.722 0.614 RESID 163 (Q): HA 3.705 3.705 4.091 -0.386 RESID 163 (Q): C 177.777 177.777 177.544 0.233 RESID 163 (Q): CA 58.413 58.413 58.202 0.211 RESID 163 (Q): CB 28.600 28.600 28.205 0.395 RESID 163 (Q): H 7.942 7.942 7.778 0.164 RESID 164 (A): N 119.959 119.959 120.811 -0.852 RESID 164 (A): HA 4.042 4.042 4.152 -0.110 RESID 164 (A): C 179.262 179.262 178.493 0.769 RESID 164 (A): CA 53.989 53.989 53.426 0.563 RESID 164 (A): CB 18.630 18.630 18.791 -0.161 RESID 164 (A): H 7.799 7.799 7.832 -0.033 RESID 165 (L): N 114.998 114.998 117.165 -2.167 RESID 165 (L): HA 4.236 4.236 4.222 0.014 RESID 165 (L): C 177.607 177.607 177.658 -0.051 RESID 165 (L): CA 55.779 55.779 57.087 -1.308 RESID 165 (L): CB 41.445 41.445 42.961 -1.516 RESID 165 (L): H 7.845 7.845 7.324 0.521 RESID 166 (T): N 111.635 111.635 107.997 3.638 RESID 166 (T): HA 4.257 4.257 4.497 -0.240 RESID 166 (T): C 174.392 174.392 175.957 -1.565 RESID 166 (T): CA 62.567 62.567 63.091 -0.524 RESID 166 (T): CB 69.866 69.866 71.032 -1.167 RESID 166 (T): H 7.411 7.411 7.847 -0.436 RESID 167 (E): N 122.576 122.576 124.028 -1.452 RESID 167 (E): HA 4.154 4.154 4.316 -0.162 RESID 167 (E): C 175.948 175.948 175.046 0.902 RESID 167 (E): CA 56.784 56.784 55.968 0.816 RESID 167 (E): CB 30.233 30.233 28.621 1.612 RESID 167 (E): H 7.887 7.887 8.069 -0.182 RESID 168 (A): N 125.918 125.918 123.954 1.964 RESID 168 (A): HA 4.504 4.504 4.784 -0.280 RESID 168 (A): C 175.126 175.126 176.335 -1.209 RESID 168 (A): CA 51.062 51.062 49.691 1.371 RESID 168 (A): CB 18.100 18.100 19.210 -1.110 RESID 168 (A): H 8.298 8.298 8.242 0.056 RESID 170 (G): CA 45.244 45.244 44.956 0.288 RESID 171 (A): N 123.789 123.789 126.040 -2.251 RESID 171 (A): HA 4.321 4.321 4.354 -0.033 RESID 171 (A): C 177.454 177.454 177.232 0.222 RESID 171 (A): CA 52.252 52.252 52.367 -0.115 RESID 171 (A): CB 19.509 19.509 19.385 0.124 RESID 171 (A): H 7.976 7.976 8.442 -0.466 RESID 172 (E): N 120.476 120.476 120.919 -0.443 RESID 172 (E): HA 4.295 4.295 4.207 0.088 RESID 172 (E): C 176.722 176.722 176.124 0.598 RESID 172 (E): CA 57.023 57.023 56.336 0.687 RESID 172 (E): CB 30.245 30.245 29.514 0.731 RESID 172 (E): H 8.496 8.496 8.295 0.201 RESID 173 (G): N 110.561 110.561 113.009 -2.448 RESID 173 (G): C 173.221 173.221 173.958 -0.737 RESID 173 (G): CA 45.197 45.197 44.355 0.842 RESID 173 (G): H 8.224 8.224 8.573 -0.349 RESID 174 (C): N 116.706 116.706 119.802 -3.096 RESID 174 (C): HA 4.447 4.447 4.593 -0.146 RESID 174 (C): C 173.522 173.522 173.722 -0.200 RESID 174 (C): CA 58.884 58.884 57.733 1.151 RESID 174 (C): CB 28.608 28.608 29.429 -0.821 RESID 174 (C): H 7.611 7.611 7.824 -0.213 RESID 175 (T): N 123.215 123.215 115.945 7.270 RESID 175 (T): HA 4.921 4.921 4.870 0.051 RESID 175 (T): C 173.513 173.513 173.314 0.199 RESID 175 (T): CA 62.024 62.024 59.628 2.396 RESID 175 (T): CB 69.021 69.021 70.978 -1.957 RESID 175 (T): H 8.584 8.584 7.971 0.613 RESID 176 (I): N 127.792 127.792 121.353 6.439 RESID 176 (I): HA 4.448 4.448 4.720 -0.272 RESID 176 (I): C 172.845 172.845 173.127 -0.282 RESID 176 (I): CA 58.292 58.292 57.535 0.757 RESID 176 (I): CB 41.048 41.048 40.776 0.272 RESID 176 (I): H 9.262 9.262 8.046 1.216 RESID 177 (P): HA 4.563 4.563 4.541 0.022 RESID 177 (P): C 173.505 173.505 175.835 -2.330 RESID 177 (P): CA 61.567 61.567 62.223 -0.656 RESID 177 (P): CB 31.603 31.603 31.972 -0.369 RESID 178 (L): N 129.143 129.143 127.651 1.492 RESID 178 (L): HA 4.905 4.905 4.953 -0.048 RESID 178 (L): C 173.590 173.590 175.789 -2.199 RESID 178 (L): CA 53.464 53.464 54.143 -0.679 RESID 178 (L): CB 43.936 43.936 42.057 1.879 RESID 178 (L): H 8.946 8.946 8.265 0.681 RESID 179 (L): N 127.853 127.853 127.920 -0.067 RESID 179 (L): HA 4.721 4.721 4.724 -0.003 RESID 179 (L): C 176.082 176.082 175.731 0.351 RESID 179 (L): CA 53.465 53.465 53.613 -0.148 RESID 179 (L): CB 40.973 40.973 43.425 -2.451 RESID 179 (L): H 8.664 8.664 7.996 0.668 RESID 180 (S): N 118.766 118.766 117.083 1.683 RESID 180 (S): C 173.905 173.905 175.594 -1.689 RESID 180 (S): CA 56.727 56.727 56.414 0.313 RESID 180 (S): CB 64.086 64.086 65.096 -1.010 RESID 180 (S): H 8.430 8.430 8.393 0.037 RESID 181 (G): C 173.975 173.975 174.001 -0.026 RESID 181 (G): CA 46.084 46.084 46.151 -0.067 RESID 182 (L): N 118.541 118.541 120.031 -1.490 RESID 182 (L): HA 4.531 4.531 4.582 -0.051 RESID 182 (L): C 176.673 176.673 176.178 0.495 RESID 182 (L): CA 53.432 53.432 54.267 -0.835 RESID 182 (L): CB 45.065 45.065 43.474 1.591 RESID 182 (L): H 7.555 7.555 7.644 -0.089 RESID 185 (A): HA 3.977 3.977 4.324 -0.347 RESID 185 (A): C 177.699 177.699 176.817 0.882 RESID 185 (A): CA 53.599 53.599 52.267 1.332 RESID 185 (A): CB 18.299 18.299 17.709 0.590 RESID 186 (A): N 119.520 119.520 122.321 -2.801 RESID 186 (A): HA 4.305 4.305 4.403 -0.098 RESID 186 (A): C 176.907 176.907 176.790 0.117 RESID 186 (A): CA 51.046 51.046 52.134 -1.088 RESID 186 (A): CB 19.892 19.892 19.151 0.742 RESID 186 (A): H 7.671 7.671 7.684 -0.013 RESID 187 (Y): N 120.874 120.874 119.811 1.063 RESID 187 (Y): HA 4.247 4.247 4.516 -0.269 RESID 187 (Y): C 174.557 174.557 174.559 -0.002 RESID 187 (Y): CA 54.891 54.891 55.402 -0.511 RESID 187 (Y): CB 35.746 35.746 38.308 -2.562 RESID 187 (Y): H 7.379 7.379 7.848 -0.469 RESID 189 (P): HA 4.131 4.131 4.356 -0.225 RESID 189 (P): C 178.528 178.528 178.195 0.333 RESID 189 (P): CA 64.545 64.545 65.069 -0.524 RESID 189 (P): CB 31.717 31.717 32.118 -0.401 RESID 190 (E): N 118.023 118.023 117.833 0.190 RESID 190 (E): HA 3.882 3.882 4.198 -0.316 RESID 190 (E): C 177.232 177.232 178.244 -1.012 RESID 190 (E): CA 59.673 59.673 58.417 1.256 RESID 190 (E): CB 28.524 28.524 29.128 -0.604 RESID 190 (E): H 9.758 9.758 8.818 0.940 RESID 191 (L): N 115.896 115.896 119.802 -3.906 RESID 191 (L): HA 4.100 4.100 4.523 -0.423 RESID 191 (L): CA 55.026 55.026 54.453 0.573 RESID 191 (L): CB 41.311 41.311 40.691 0.621 RESID 191 (L): H 7.354 7.354 7.489 -0.135 RESID 197 (V): CB 27.462 27.462 32.273 -4.811 RESID 198 (D): HA 4.646 4.646 4.920 -0.274 RESID 198 (D): C 176.459 176.459 175.290 1.169 RESID 198 (D): CA 53.739 53.739 53.484 0.255 RESID 198 (D): CB 41.627 41.627 44.239 -2.612 RESID 199 (G): N 115.611 115.611 109.640 5.971 RESID 199 (G): C 174.025 174.025 172.903 1.122 RESID 199 (G): CA 46.239 46.239 44.765 1.474 RESID 199 (G): H 8.716 8.716 8.488 0.228 RESID 200 (R): N 118.896 118.896 120.159 -1.263 RESID 200 (R): C 176.960 176.960 176.269 0.691 RESID 200 (R): CA 56.513 56.513 56.084 0.429 RESID 200 (R): CB 30.551 30.551 30.767 -0.216 RESID 200 (R): H 7.932 7.932 7.862 0.070 RESID 203 (D): HA 5.018 5.018 4.793 0.225 RESID 203 (D): C 178.018 178.018 176.669 1.349 RESID 203 (D): CA 52.661 52.661 53.960 -1.299 RESID 203 (D): CB 40.582 40.582 42.380 -1.798 RESID 204 (G): N 108.943 108.943 106.660 2.283 RESID 204 (G): C 174.311 174.311 174.991 -0.680 RESID 204 (G): CA 46.221 46.221 45.137 1.084 RESID 204 (G): H 7.933 7.933 7.890 0.043 RESID 205 (G): N 103.691 103.691 106.876 -3.185 RESID 205 (G): C 174.783 174.783 174.116 0.667 RESID 205 (G): CA 44.981 44.981 45.576 -0.595 RESID 205 (G): H 7.590 7.590 8.249 -0.659 RESID 206 (F): N 120.850 120.850 118.647 2.203 RESID 206 (F): C 177.316 177.316 177.537 -0.221 RESID 206 (F): CA 59.111 59.111 59.043 0.068 RESID 206 (F): CB 34.454 34.454 39.118 -4.664 RESID 206 (F): H 7.433 7.433 7.523 -0.090 RESID 207 (R): HA 4.271 4.271 4.112 0.159 RESID 207 (R): CA 60.279 60.279 58.387 1.892 RESID 207 (R): CB 29.384 29.384 29.936 -0.552 RESID 208 (Q): N 118.275 118.275 117.516 0.759 RESID 208 (Q): HA 4.036 4.036 4.068 -0.032 RESID 208 (Q): C 180.004 180.004 177.378 2.626 RESID 208 (Q): CA 59.330 59.330 58.685 0.645 RESID 208 (Q): CB 29.516 29.516 27.779 1.737 RESID 208 (Q): H 8.320 8.320 8.487 -0.167 RESID 209 (V): N 121.258 121.258 119.172 2.086 RESID 209 (V): HA 3.528 3.528 3.600 -0.072 RESID 209 (V): C 176.536 176.536 177.610 -1.074 RESID 209 (V): CA 67.469 67.469 66.844 0.625 RESID 209 (V): CB 31.019 31.019 31.252 -0.233 RESID 209 (V): H 8.269 8.269 7.495 0.774 RESID 210 (K): N 120.470 120.470 119.073 1.397 RESID 210 (K): HA 3.503 3.503 4.006 -0.503 RESID 210 (K): C 178.066 178.066 178.911 -0.845 RESID 210 (K): CA 61.018 61.018 59.218 1.800 RESID 210 (K): CB 32.018 32.018 32.227 -0.209 RESID 210 (K): H 8.227 8.227 7.600 0.627 RESID 211 (E): N 117.072 117.072 118.731 -1.659 RESID 211 (E): HA 3.892 3.892 4.071 -0.179 RESID 211 (E): C 178.952 178.952 178.665 0.287 RESID 211 (E): CA 59.375 59.375 58.933 0.442 RESID 211 (E): CB 29.266 29.266 29.322 -0.056 RESID 211 (E): H 8.661 8.661 7.460 1.201 RESID 212 (A): N 123.215 123.215 122.771 0.444 RESID 212 (A): HA 4.007 4.007 4.348 -0.341 RESID 212 (A): C 180.717 180.717 180.360 0.357 RESID 212 (A): CA 55.289 55.289 54.939 0.350 RESID 212 (A): CB 18.026 18.026 18.429 -0.403 RESID 212 (A): H 8.037 8.037 7.962 0.075 RESID 213 (V): N 121.109 121.109 118.363 2.746 RESID 213 (V): HA 3.755 3.755 3.789 -0.034 RESID 213 (V): C 178.113 178.113 177.503 0.610 RESID 213 (V): CA 65.937 65.937 64.965 0.972 RESID 213 (V): CB 31.543 31.543 31.899 -0.356 RESID 213 (V): H 8.302 8.302 7.537 0.765 RESID 214 (M): N 117.106 117.106 118.415 -1.309 RESID 214 (M): HA 4.050 4.050 4.338 -0.288 RESID 214 (M): C 179.115 179.115 178.058 1.057 RESID 214 (M): CA 58.016 58.016 57.950 0.066 RESID 214 (M): CB 30.286 30.286 31.599 -1.313 RESID 214 (M): H 8.374 8.374 7.469 0.905 RESID 215 (R): N 119.366 119.366 118.291 1.075 RESID 215 (R): HA 3.925 3.925 4.081 -0.156 RESID 215 (R): C 178.995 178.995 178.563 0.432 RESID 215 (R): CA 59.685 59.685 57.981 1.704 RESID 215 (R): CB 29.673 29.673 28.839 0.834 RESID 215 (R): H 8.214 8.214 7.822 0.392 RESID 216 (Y): N 119.622 119.622 121.386 -1.764 RESID 216 (Y): HA 4.113 4.113 4.316 -0.203 RESID 216 (Y): C 179.316 179.316 176.767 2.549 RESID 216 (Y): CA 62.067 62.067 60.678 1.389 RESID 216 (Y): CB 38.004 38.004 38.246 -0.242 RESID 216 (Y): H 7.561 7.561 7.657 -0.096 RESID 217 (L): N 119.966 119.966 119.521 0.445 RESID 217 (L): HA 3.486 3.486 3.543 -0.057 RESID 217 (L): C 179.705 179.705 178.900 0.805 RESID 217 (L): CA 57.590 57.590 57.373 0.217 RESID 217 (L): CB 40.983 40.983 41.293 -0.310 RESID 217 (L): H 8.656 8.656 7.784 0.872 RESID 218 (Q): N 117.026 117.026 117.909 -0.883 RESID 218 (Q): HA 3.985 3.985 3.950 0.035 RESID 218 (Q): C 177.092 177.092 178.432 -1.340 RESID 218 (Q): CA 57.702 57.702 58.213 -0.511 RESID 218 (Q): CB 28.273 28.273 27.715 0.558 RESID 218 (Q): H 7.808 7.808 7.580 0.228 RESID 219 (T): N 109.130 109.130 113.472 -4.342 RESID 219 (T): HA 4.180 4.180 4.107 0.073 RESID 219 (T): C 174.675 174.675 175.112 -0.437 RESID 219 (T): CA 62.634 62.634 64.282 -1.648 RESID 219 (T): CB 69.779 69.779 68.616 1.163 RESID 219 (T): H 7.553 7.553 7.546 0.007 RESID 220 (L): N 121.510 121.510 123.273 -1.763 RESID 220 (L): HA 4.133 4.133 4.554 -0.421 RESID 220 (L): C 176.562 176.562 176.298 0.264 RESID 220 (L): CA 54.529 54.529 53.959 0.570 RESID 220 (L): CB 41.418 41.418 40.603 0.815 RESID 220 (L): H 6.886 6.886 7.844 -0.958 N HA C CA CB H RESID 83 (S): -1.783 -0.113 -1.336 1.181 0.511 -0.636 RESID 84 (K): -2.477 ----- 0.500 -1.409 1.583 -0.617 RESID 85 (D): 0.962 ----- ----- ----- ----- -0.250 RESID 86 (Y): -6.605 -0.267 ----- -0.486 0.565 0.009 RESID 87 (D): -3.543 0.104 0.623 2.025 0.563 0.080 RESID 88 (V): -1.363 -0.088 -1.054 -0.680 -0.326 0.679 RESID 89 (C): 1.541 -0.203 2.056 0.262 -1.910 0.042 RESID 90 (V): 2.035 -0.271 -0.263 1.134 -1.528 0.194 RESID 91 (C): 0.627 0.116 -0.376 0.903 0.066 0.507 RESID 92 (H): -0.144 0.607 0.240 -1.013 2.979 0.524 RESID 93 (S): 3.669 ----- ----- 1.625 0.762 1.647 RESID 94 (E): ----- 0.107 0.823 1.722 -0.059 ----- RESID 95 (E): -1.557 0.086 -0.400 -0.275 0.989 0.696 RESID 96 (D): -0.532 0.167 -2.395 -0.329 2.057 -0.217 RESID 97 (L): 0.101 -0.893 -0.807 0.262 0.545 -0.511 RESID 98 (V): -2.620 -0.153 -0.037 1.444 -0.107 0.179 RESID 99 (A): -0.231 0.170 0.302 -0.069 0.312 -0.140 RESID 100 (A): -1.281 0.500 -0.103 0.088 1.006 -0.413 RESID 101 (Q): 0.043 -0.210 1.171 0.021 -0.328 0.776 RESID 102 (D): 1.184 -0.063 0.558 0.786 -1.458 1.043 RESID 103 (L): 3.412 -0.935 -0.871 -0.350 -2.524 -0.075 RESID 104 (V): 1.799 -0.434 0.251 2.154 -0.319 -0.561 RESID 105 (S): -0.473 0.156 1.644 0.956 -0.190 0.739 RESID 106 (Y): 3.787 -0.148 0.882 -0.425 0.114 0.833 RESID 107 (L): 2.945 -0.464 0.573 0.707 -1.045 1.082 RESID 108 (E): 0.263 0.322 0.074 0.688 0.824 0.246 RESID 109 (G): -3.169 ----- 0.495 0.261 ----- 0.102 RESID 111 (T): ----- -0.487 ----- 1.835 0.436 ----- RESID 112 (A): ----- -0.150 -0.311 0.761 -0.057 ----- RESID 113 (S): 0.399 -0.127 1.172 -0.285 -0.303 -0.270 RESID 114 (L): -2.540 -0.440 -0.425 -0.079 -0.524 -0.788 RESID 115 (R): -1.884 0.226 2.239 -0.555 -3.719 0.969 RESID 116 (A): 4.595 1.111 -1.832 -0.765 2.996 1.462 RESID 117 (F): -2.890 -0.393 -0.486 0.652 0.199 -0.355 RESID 118 (L): 5.204 ----- -0.494 -0.999 -5.106 -0.020 RESID 119 (Q): ----- ----- ----- 2.278 ----- ----- RESID 120 (L): 4.737 -0.154 -0.345 -0.755 -0.375 0.548 RESID 121 (R): -0.413 -0.750 0.161 -0.454 -1.079 -0.261 RESID 122 (D): 2.183 -0.313 ----- 0.327 -0.970 -1.108 RESID 123 (A): -2.360 0.056 -0.098 0.125 0.305 -0.064 RESID 124 (T): -2.145 0.252 -0.402 -1.368 0.930 -0.045 RESID 128 (A): ----- -0.625 -0.097 -0.487 0.597 ----- RESID 129 (I): -1.248 -0.595 1.066 1.121 -2.302 -0.449 RESID 130 (V): 0.431 -0.049 0.520 -0.399 -0.126 -0.324 RESID 136 (A): ----- 0.012 ----- -0.288 0.842 ----- RESID 137 (L): 1.058 ----- ----- ----- 1.037 -0.083 RESID 139 (S): ----- 0.133 -2.174 -1.349 0.798 ----- RESID 140 (S): -4.449 0.780 -0.126 -3.237 1.741 -0.170 RESID 141 (H): -1.015 -0.203 0.293 2.499 1.129 -1.407 RESID 142 (C): -6.086 0.850 1.753 -2.211 0.444 0.354 RESID 143 (R): 0.994 0.094 0.490 0.063 -0.488 0.588 RESID 144 (V): 1.006 0.644 1.068 -1.136 1.675 0.735 RESID 145 (L): -0.626 -0.378 -2.431 -1.048 -3.305 -0.365 RESID 146 (L): 5.402 -0.323 -2.156 -0.505 -0.102 0.385 RESID 147 (I): 10.016 -1.656 -2.214 4.418 -5.605 1.275 RESID 148 (T): 8.774 ----- 0.511 -0.624 0.791 -1.146 RESID 149 (P): ----- -0.102 2.325 1.289 -0.471 ----- RESID 150 (G): 0.275 ----- 1.187 1.444 ----- 0.380 RESID 151 (F): 5.024 -0.112 -0.956 2.243 1.013 0.266 RESID 152 (L): -4.705 -0.350 0.490 0.431 -0.451 -0.151 RESID 153 (Q): -1.711 0.219 -0.949 -1.746 1.095 -0.713 RESID 154 (D): 0.967 0.440 -2.184 -3.451 2.106 -0.104 RESID 155 (P): ----- -0.406 0.646 -0.489 0.098 ----- RESID 156 (W): -0.994 -0.190 0.319 1.088 -0.379 -0.122 RESID 157 (C): 2.186 1.544 -0.512 0.391 -1.719 -0.993 RESID 158 (K): -2.975 -0.437 0.674 1.855 -0.013 0.484 RESID 159 (Y): 3.146 -0.196 -0.093 0.438 -0.953 -0.394 RESID 160 (Q): 1.198 -0.642 1.157 0.368 -1.633 -0.196 RESID 161 (M): 0.441 -0.691 -1.087 1.641 1.228 -0.138 RESID 162 (L): 1.324 -0.127 2.453 0.680 -0.265 0.825 RESID 163 (Q): 0.614 -0.386 0.233 0.211 0.395 0.164 RESID 164 (A): -0.852 -0.110 0.769 0.563 -0.161 -0.033 RESID 165 (L): -2.167 0.014 -0.051 -1.308 -1.516 0.521 RESID 166 (T): 3.638 -0.240 -1.565 -0.524 -1.167 -0.436 RESID 167 (E): -1.452 -0.162 0.902 0.816 1.612 -0.182 RESID 168 (A): 1.964 -0.280 -1.209 1.371 -1.110 0.056 RESID 170 (G): ----- ----- ----- 0.288 ----- ----- RESID 171 (A): -2.251 -0.033 0.222 -0.115 0.124 -0.466 RESID 172 (E): -0.443 0.088 0.598 0.687 0.731 0.201 RESID 173 (G): -2.448 ----- -0.737 0.842 ----- -0.349 RESID 174 (C): -3.096 -0.146 -0.200 1.151 -0.821 -0.213 RESID 175 (T): 7.270 0.051 0.199 2.396 -1.957 0.613 RESID 176 (I): 6.439 -0.272 -0.282 0.757 0.272 1.216 RESID 177 (P): ----- 0.022 -2.330 -0.656 -0.369 ----- RESID 178 (L): 1.492 -0.048 -2.199 -0.679 1.879 0.681 RESID 179 (L): -0.067 -0.003 0.351 -0.148 -2.451 0.668 RESID 180 (S): 1.683 ----- -1.689 0.313 -1.010 0.037 RESID 181 (G): ----- ----- -0.026 -0.067 ----- ----- RESID 182 (L): -1.490 -0.051 0.495 -0.835 1.591 -0.089 RESID 185 (A): ----- -0.347 0.882 1.332 0.590 ----- RESID 186 (A): -2.801 -0.098 0.117 -1.088 0.742 -0.013 RESID 187 (Y): 1.063 -0.269 -0.002 -0.511 -2.562 -0.469 RESID 189 (P): ----- -0.225 0.333 -0.524 -0.401 ----- RESID 190 (E): 0.190 -0.316 -1.012 1.256 -0.604 0.940 RESID 191 (L): -3.906 -0.423 ----- 0.573 0.621 -0.135 RESID 197 (V): ----- ----- ----- ----- -4.811 ----- RESID 198 (D): ----- -0.274 1.169 0.255 -2.612 ----- RESID 199 (G): 5.971 ----- 1.122 1.474 ----- 0.228 RESID 200 (R): -1.263 ----- 0.691 0.429 -0.216 0.070 RESID 203 (D): ----- 0.225 1.349 -1.299 -1.798 ----- RESID 204 (G): 2.283 ----- -0.680 1.084 ----- 0.043 RESID 205 (G): -3.185 ----- 0.667 -0.595 ----- -0.659 RESID 206 (F): 2.203 ----- -0.221 0.068 -4.664 -0.090 RESID 207 (R): ----- 0.159 ----- 1.892 -0.552 ----- RESID 208 (Q): 0.759 -0.032 2.626 0.645 1.737 -0.167 RESID 209 (V): 2.086 -0.072 -1.074 0.625 -0.233 0.774 RESID 210 (K): 1.397 -0.503 -0.845 1.800 -0.209 0.627 RESID 211 (E): -1.659 -0.179 0.287 0.442 -0.056 1.201 RESID 212 (A): 0.444 -0.341 0.357 0.350 -0.403 0.075 RESID 213 (V): 2.746 -0.034 0.610 0.972 -0.356 0.765 RESID 214 (M): -1.309 -0.288 1.057 0.066 -1.313 0.905 RESID 215 (R): 1.075 -0.156 0.432 1.704 0.834 0.392 RESID 216 (Y): -1.764 -0.203 2.549 1.389 -0.242 -0.096 RESID 217 (L): 0.445 -0.057 0.805 0.217 -0.310 0.872 RESID 218 (Q): -0.883 0.035 -1.340 -0.511 0.558 0.228 RESID 219 (T): -4.342 0.073 -0.437 -1.648 1.163 0.007 RESID 220 (L): -1.763 -0.421 0.264 0.570 0.815 -0.958 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 99 Average Difference: -0.268 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 115 Average Difference: 0.087 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 106 Average Difference: -0.041 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 115 Average Difference: -0.259 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 108 Average Difference: 0.255 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 99 Average Difference: -0.116 +/- 0.596 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.969 -0.166 RESID 82 (W): C 175.458 175.458 176.152 -0.694 RESID 82 (W): CA 55.726 55.726 56.186 -0.460 RESID 82 (W): CB 28.292 28.292 28.327 -0.035 RESID 83 (S): N 115.142 115.142 117.891 -2.749 RESID 83 (S): HA 4.341 4.341 4.456 -0.115 RESID 83 (S): C 173.515 173.515 174.590 -1.075 RESID 83 (S): CA 60.090 60.090 58.350 1.740 RESID 83 (S): CB 63.720 63.720 63.923 -0.203 RESID 83 (S): H 7.703 7.703 8.654 -0.951 RESID 84 (K): N 117.459 117.459 121.159 -3.700 RESID 84 (K): C 175.682 175.682 175.694 -0.012 RESID 84 (K): CA 54.556 54.556 55.977 -1.421 RESID 84 (K): CB 35.909 35.909 33.204 2.705 RESID 84 (K): H 7.051 7.051 7.958 -0.907 RESID 85 (D): N 120.354 120.354 120.903 -0.549 RESID 85 (D): H 8.430 8.430 8.692 -0.262 RESID 86 (Y): N 111.899 111.899 117.689 -5.790 RESID 86 (Y): HA 4.625 4.625 4.832 -0.207 RESID 86 (Y): CA 56.601 56.601 56.978 -0.377 RESID 86 (Y): CB 41.643 41.643 40.727 0.916 RESID 86 (Y): H 7.789 7.789 7.719 0.070 RESID 87 (D): N 118.283 118.283 121.945 -3.662 RESID 87 (D): HA 5.108 5.108 4.880 0.228 RESID 87 (D): C 176.004 176.004 175.498 0.506 RESID 87 (D): CA 57.287 57.287 54.860 2.427 RESID 87 (D): CB 44.463 44.463 44.014 0.449 RESID 87 (D): H 9.478 9.478 9.397 0.081 RESID 88 (V): N 116.247 116.247 117.756 -1.509 RESID 88 (V): HA 4.794 4.794 4.812 -0.018 RESID 88 (V): C 172.171 172.171 173.201 -1.030 RESID 88 (V): CA 60.265 60.265 61.200 -0.935 RESID 88 (V): CB 36.044 36.044 36.304 -0.260 RESID 88 (V): H 8.396 8.396 7.766 0.630 RESID 89 (C): N 125.782 125.782 124.987 0.795 RESID 89 (C): HA 4.498 4.498 4.717 -0.219 RESID 89 (C): C 174.512 174.512 172.431 2.081 RESID 89 (C): CA 55.754 55.754 55.603 0.151 RESID 89 (C): CB 28.721 28.721 30.328 -1.607 RESID 89 (C): H 8.214 8.214 8.249 -0.036 RESID 90 (V): N 129.031 129.031 126.148 2.883 RESID 90 (V): HA 4.535 4.535 4.414 0.121 RESID 90 (V): C 173.477 173.477 173.723 -0.246 RESID 90 (V): CA 61.937 61.937 60.500 1.437 RESID 90 (V): CB 32.952 32.952 33.864 -0.911 RESID 90 (V): H 8.779 8.779 7.913 0.866 RESID 91 (C): N 130.380 130.380 129.708 0.672 RESID 91 (C): HA 4.950 4.950 4.821 0.129 RESID 91 (C): C 172.763 172.763 173.315 -0.552 RESID 91 (C): CA 58.151 58.151 57.571 0.580 RESID 91 (C): CB 28.404 28.404 27.376 1.028 RESID 91 (C): H 9.138 9.138 8.316 0.822 RESID 92 (H): N 125.262 125.262 124.875 0.387 RESID 92 (H): HA 5.514 5.514 4.959 0.555 RESID 92 (H): C 173.125 173.125 173.424 -0.299 RESID 92 (H): CA 53.678 53.678 54.447 -0.769 RESID 92 (H): CB 34.880 34.880 31.486 3.394 RESID 92 (H): H 8.985 8.985 8.502 0.483 RESID 93 (S): N 118.636 118.636 114.854 3.782 RESID 93 (S): CA 58.312 58.312 57.896 0.416 RESID 93 (S): CB 64.958 64.958 64.270 0.688 RESID 93 (S): H 10.453 10.453 8.523 1.930 RESID 94 (E): HA 4.025 4.025 3.894 0.131 RESID 94 (E): C 178.683 178.683 177.917 0.766 RESID 94 (E): CA 60.451 60.451 58.326 2.125 RESID 94 (E): CB 29.496 29.496 29.036 0.460 RESID 95 (E): N 117.324 117.324 119.916 -2.592 RESID 95 (E): HA 4.230 4.230 4.001 0.229 RESID 95 (E): C 176.950 176.950 176.807 0.143 RESID 95 (E): CA 57.986 57.986 58.240 -0.254 RESID 95 (E): CB 30.724 30.724 28.988 1.736 RESID 95 (E): H 8.485 8.485 7.725 0.760 RESID 96 (D): N 118.103 118.103 118.478 -0.375 RESID 96 (D): HA 5.171 5.171 4.984 0.187 RESID 96 (D): C 174.269 174.269 176.699 -2.430 RESID 96 (D): CA 53.375 53.375 53.201 0.174 RESID 96 (D): CB 43.093 43.093 41.412 1.681 RESID 96 (D): H 7.511 7.511 7.592 -0.081 RESID 97 (L): N 120.251 120.251 119.849 0.402 RESID 97 (L): HA 3.484 3.484 4.376 -0.892 RESID 97 (L): C 176.892 176.892 177.697 -0.805 RESID 97 (L): CA 59.118 59.118 58.431 0.688 RESID 97 (L): CB 42.247 42.247 41.618 0.629 RESID 97 (L): H 7.115 7.115 7.478 -0.363 RESID 98 (V): N 117.053 117.053 117.998 -0.945 RESID 98 (V): HA 3.561 3.561 4.054 -0.493 RESID 98 (V): C 177.735 177.735 178.144 -0.409 RESID 98 (V): CA 67.042 67.042 65.064 1.978 RESID 98 (V): CB 30.891 30.891 30.624 0.267 RESID 98 (V): H 8.289 8.289 7.977 0.312 RESID 99 (A): N 122.277 122.277 122.947 -0.670 RESID 99 (A): HA 4.212 4.212 4.105 0.107 RESID 99 (A): C 179.621 179.621 179.301 0.320 RESID 99 (A): CA 55.002 55.002 55.204 -0.202 RESID 99 (A): CB 18.320 18.320 18.089 0.231 RESID 99 (A): H 7.724 7.724 7.720 0.004 RESID 100 (A): N 119.565 119.565 120.504 -0.939 RESID 100 (A): HA 4.237 4.237 3.799 0.438 RESID 100 (A): C 179.256 179.256 179.560 -0.304 RESID 100 (A): CA 55.235 55.235 54.992 0.242 RESID 100 (A): CB 18.565 18.565 17.718 0.847 RESID 100 (A): H 8.033 8.033 8.450 -0.417 RESID 101 (Q): N 118.001 118.001 116.697 1.304 RESID 101 (Q): HA 3.770 3.770 4.064 -0.294 RESID 101 (Q): C 179.423 179.423 177.627 1.796 RESID 101 (Q): CA 58.715 58.715 58.636 0.079 RESID 101 (Q): CB 28.058 28.058 28.606 -0.548 RESID 101 (Q): H 8.662 8.662 7.931 0.731 RESID 102 (D): N 122.430 122.430 120.973 1.457 RESID 102 (D): HA 4.425 4.425 4.459 -0.034 RESID 102 (D): C 179.197 179.197 178.244 0.953 RESID 102 (D): CA 57.397 57.397 57.017 0.379 RESID 102 (D): CB 39.585 39.585 40.904 -1.319 RESID 102 (D): H 8.732 8.732 7.459 1.273 RESID 103 (L): N 124.170 124.170 118.115 6.055 RESID 103 (L): HA 3.303 3.303 4.517 -1.214 RESID 103 (L): C 178.120 178.120 178.495 -0.375 RESID 103 (L): CA 57.766 57.766 58.181 -0.415 RESID 103 (L): CB 39.593 39.593 41.587 -1.994 RESID 103 (L): H 8.131 8.131 8.171 -0.040 RESID 104 (V): N 120.291 120.291 118.926 1.365 RESID 104 (V): HA 3.141 3.141 3.650 -0.509 RESID 104 (V): C 177.461 177.461 177.305 0.156 RESID 104 (V): CA 68.307 68.307 65.862 2.446 RESID 104 (V): CB 31.147 31.147 31.265 -0.118 RESID 104 (V): H 8.093 8.093 8.093 -0.000 RESID 105 (S): N 114.019 114.019 115.174 -1.155 RESID 105 (S): HA 4.247 4.247 4.124 0.123 RESID 105 (S): C 177.401 177.401 175.995 1.406 RESID 105 (S): CA 61.824 61.824 61.185 0.638 RESID 105 (S): CB 62.704 62.704 62.869 -0.165 RESID 105 (S): H 8.473 8.473 7.734 0.739 RESID 106 (Y): N 123.457 123.457 119.689 3.768 RESID 106 (Y): HA 4.110 4.110 4.285 -0.175 RESID 106 (Y): C 178.447 178.447 177.870 0.577 RESID 106 (Y): CA 60.894 60.894 61.410 -0.516 RESID 106 (Y): CB 38.912 38.912 38.774 0.138 RESID 106 (Y): H 8.301 8.301 7.448 0.853 RESID 107 (L): N 119.240 119.240 117.449 1.791 RESID 107 (L): HA 3.705 3.705 4.134 -0.429 RESID 107 (L): C 179.123 179.123 178.655 0.468 RESID 107 (L): CA 57.949 57.949 57.938 0.011 RESID 107 (L): CB 40.696 40.696 41.394 -0.698 RESID 107 (L): H 8.547 8.547 7.600 0.947 RESID 108 (E): N 119.005 119.005 118.987 0.018 RESID 108 (E): HA 4.585 4.585 4.241 0.344 RESID 108 (E): C 178.348 178.348 177.841 0.507 RESID 108 (E): CA 58.654 58.654 58.227 0.427 RESID 108 (E): CB 30.190 30.190 29.547 0.643 RESID 108 (E): H 8.576 8.576 8.377 0.199 RESID 109 (G): N 105.353 105.353 107.924 -2.571 RESID 109 (G): C 174.390 174.390 173.151 1.239 RESID 109 (G): CA 45.229 45.229 44.462 0.767 RESID 109 (G): H 7.726 7.726 7.495 0.231 RESID 111 (T): HA 4.114 4.114 4.151 -0.036 RESID 111 (T): CA 64.024 64.024 64.676 -0.652 RESID 111 (T): CB 68.900 68.900 68.745 0.155 RESID 112 (A): HA 4.294 4.294 4.130 0.164 RESID 112 (A): C 176.614 176.614 177.106 -0.492 RESID 112 (A): CA 52.678 52.678 52.553 0.125 RESID 112 (A): CB 18.862 18.862 19.214 -0.352 RESID 113 (S): N 113.402 113.402 110.717 2.685 RESID 113 (S): HA 4.073 4.073 4.072 0.001 RESID 113 (S): C 174.486 174.486 174.399 0.087 RESID 113 (S): CA 58.596 58.596 58.788 -0.192 RESID 113 (S): CB 62.203 62.203 61.865 0.338 RESID 113 (S): H 8.107 8.107 8.044 0.063 RESID 114 (L): N 119.004 119.004 119.664 -0.660 RESID 114 (L): HA 4.115 4.115 4.270 -0.155 RESID 114 (L): C 175.657 175.657 176.470 -0.813 RESID 114 (L): CA 54.419 54.419 55.719 -1.300 RESID 114 (L): CB 43.183 43.183 42.587 0.596 RESID 114 (L): H 7.184 7.184 7.689 -0.505 RESID 115 (R): N 122.105 122.105 122.140 -0.035 RESID 115 (R): HA 4.898 4.898 4.575 0.323 RESID 115 (R): C 176.534 176.534 174.601 1.933 RESID 115 (R): CA 54.453 54.453 55.404 -0.951 RESID 115 (R): CB 29.988 29.988 32.688 -2.700 RESID 115 (R): H 9.724 9.724 8.608 1.116 RESID 116 (A): N 131.894 131.894 128.108 3.786 RESID 116 (A): HA 6.227 6.227 5.025 1.202 RESID 116 (A): C 174.376 174.376 176.519 -2.143 RESID 116 (A): CA 50.044 50.044 50.731 -0.687 RESID 116 (A): CB 24.421 24.421 20.424 3.997 RESID 116 (A): H 9.955 9.955 8.403 1.552 RESID 117 (F): N 116.116 116.116 118.936 -2.820 RESID 117 (F): HA 4.766 4.766 4.969 -0.203 RESID 117 (F): C 172.358 172.358 173.712 -1.354 RESID 117 (F): CA 55.508 55.508 55.914 -0.406 RESID 117 (F): CB 41.139 41.139 41.081 0.057 RESID 117 (F): H 8.078 8.078 8.498 -0.420 RESID 118 (L): N 120.827 120.827 121.371 -0.544 RESID 118 (L): C 175.450 175.450 176.911 -1.461 RESID 118 (L): CA 53.237 53.237 54.235 -0.998 RESID 118 (L): CB 40.511 40.511 43.336 -2.825 RESID 118 (L): H 8.249 8.249 8.552 -0.303 RESID 119 (Q): CA 57.033 57.033 54.802 2.231 RESID 120 (L): N 129.555 129.555 123.348 6.207 RESID 120 (L): HA 4.252 4.252 4.390 -0.138 RESID 120 (L): C 176.783 176.783 177.736 -0.953 RESID 120 (L): CA 54.391 54.391 54.475 -0.084 RESID 120 (L): CB 42.611 42.611 43.011 -0.400 RESID 120 (L): H 8.887 8.887 8.306 0.581 RESID 121 (R): N 122.844 122.844 122.576 0.268 RESID 121 (R): HA 3.447 3.447 4.245 -0.798 RESID 121 (R): C 175.707 175.707 175.307 0.400 RESID 121 (R): CA 55.792 55.792 56.116 -0.324 RESID 121 (R): CB 29.488 29.488 30.703 -1.215 RESID 121 (R): H 8.189 8.189 8.233 -0.044 RESID 122 (D): N 121.253 121.253 121.126 0.127 RESID 122 (D): HA 4.420 4.420 4.767 -0.347 RESID 122 (D): CA 53.749 53.749 53.648 0.101 RESID 122 (D): CB 41.493 41.493 41.575 -0.082 RESID 122 (D): H 7.347 7.347 8.534 -1.187 RESID 123 (A): N 124.178 124.178 128.182 -4.004 RESID 123 (A): HA 4.295 4.295 4.284 0.011 RESID 123 (A): C 177.581 177.581 177.971 -0.390 RESID 123 (A): CA 52.257 52.257 52.528 -0.271 RESID 123 (A): CB 19.436 19.436 18.971 0.465 RESID 123 (A): H 8.132 8.132 8.300 -0.168 RESID 124 (T): N 115.749 115.749 116.517 -0.768 RESID 124 (T): HA 4.458 4.458 4.503 -0.045 RESID 124 (T): C 173.228 173.228 174.437 -1.209 RESID 124 (T): CA 60.060 60.060 59.888 0.172 RESID 124 (T): CB 69.431 69.431 68.986 0.445 RESID 124 (T): H 8.215 8.215 8.020 0.195 RESID 128 (A): HA 4.232 4.232 4.542 -0.310 RESID 128 (A): C 177.493 177.493 175.687 1.806 RESID 128 (A): CA 52.299 52.299 51.689 0.610 RESID 128 (A): CB 19.270 19.270 19.877 -0.607 RESID 129 (I): N 119.862 119.862 118.528 1.334 RESID 129 (I): HA 4.064 4.064 4.676 -0.612 RESID 129 (I): C 176.394 176.394 174.462 1.932 RESID 129 (I): CA 61.118 61.118 60.540 0.578 RESID 129 (I): CB 38.250 38.250 40.143 -1.893 RESID 129 (I): H 8.082 8.082 8.055 0.027 RESID 130 (V): N 123.792 123.792 121.569 2.223 RESID 130 (V): HA 4.074 4.074 4.513 -0.439 RESID 130 (V): C 175.993 175.993 175.263 0.730 RESID 130 (V): CA 62.289 62.289 61.931 0.359 RESID 130 (V): CB 32.667 32.667 33.550 -0.883 RESID 130 (V): H 8.131 8.131 8.268 -0.137 RESID 136 (A): HA 4.167 4.167 4.188 -0.021 RESID 136 (A): CA 54.496 54.496 54.615 -0.119 RESID 136 (A): CB 18.948 18.948 19.129 -0.181 RESID 137 (L): N 119.739 119.739 118.791 0.948 RESID 137 (L): CB 41.563 41.563 40.371 1.192 RESID 137 (L): H 8.370 8.370 8.437 -0.067 RESID 139 (S): HA 4.585 4.585 4.465 0.120 RESID 139 (S): C 172.668 172.668 174.684 -2.016 RESID 139 (S): CA 58.298 58.298 60.025 -1.727 RESID 139 (S): CB 64.540 64.540 63.699 0.841 RESID 140 (S): N 112.587 112.587 116.690 -4.103 RESID 140 (S): HA 5.345 5.345 4.311 1.034 RESID 140 (S): C 174.766 174.766 174.289 0.477 RESID 140 (S): CA 55.766 55.766 59.210 -3.444 RESID 140 (S): CB 66.394 66.394 63.932 2.462 RESID 140 (S): H 7.456 7.456 7.840 -0.384 RESID 141 (H): N 121.856 121.856 118.765 3.091 RESID 141 (H): HA 4.506 4.506 5.139 -0.633 RESID 141 (H): C 175.640 175.640 175.737 -0.097 RESID 141 (H): CA 60.274 60.274 57.154 3.120 RESID 141 (H): CB 32.429 32.429 31.213 1.216 RESID 141 (H): H 7.473 7.473 8.717 -1.244 RESID 142 (C): N 110.991 110.991 116.733 -5.742 RESID 142 (C): HA 5.275 5.275 4.536 0.739 RESID 142 (C): C 174.362 174.362 172.429 1.933 RESID 142 (C): CA 56.113 56.113 58.149 -2.036 RESID 142 (C): CB 31.385 31.385 30.332 1.053 RESID 142 (C): H 7.804 7.804 7.450 0.354 RESID 143 (R): N 123.094 123.094 121.338 1.756 RESID 143 (R): HA 5.174 5.174 4.966 0.208 RESID 143 (R): C 174.735 174.735 174.759 -0.024 RESID 143 (R): CA 54.391 54.391 54.498 -0.108 RESID 143 (R): CB 33.087 33.087 34.763 -1.676 RESID 143 (R): H 8.869 8.869 8.075 0.794 RESID 144 (V): N 124.468 124.468 122.446 2.022 RESID 144 (V): HA 4.859 4.859 4.282 0.577 RESID 144 (V): C 175.013 175.013 173.555 1.458 RESID 144 (V): CA 59.762 59.762 61.553 -1.790 RESID 144 (V): CB 34.531 34.531 32.963 1.568 RESID 144 (V): H 8.834 8.834 8.138 0.696 RESID 145 (L): N 125.706 125.706 129.850 -4.144 RESID 145 (L): HA 4.679 4.679 4.981 -0.302 RESID 145 (L): C 173.219 173.219 175.128 -1.909 RESID 145 (L): CA 52.957 52.957 53.397 -0.440 RESID 145 (L): CB 42.374 42.374 44.109 -1.736 RESID 145 (L): H 7.606 7.606 7.895 -0.289 RESID 146 (L): N 128.106 128.106 123.484 4.622 RESID 146 (L): HA 4.516 4.516 4.867 -0.351 RESID 146 (L): C 172.850 172.850 175.180 -2.330 RESID 146 (L): CA 53.971 53.971 54.298 -0.327 RESID 146 (L): CB 40.883 40.883 42.921 -2.038 RESID 146 (L): H 8.387 8.387 7.961 0.426 RESID 147 (I): N 127.527 127.527 117.186 10.341 RESID 147 (I): HA 3.020 3.020 4.745 -1.725 RESID 147 (I): C 172.132 172.132 174.598 -2.466 RESID 147 (I): CA 63.327 63.327 59.879 3.448 RESID 147 (I): CB 35.498 35.498 41.281 -5.782 RESID 147 (I): H 8.814 8.814 7.835 0.979 RESID 148 (T): N 118.762 118.762 110.473 8.289 RESID 148 (T): C 174.584 174.584 174.305 0.279 RESID 148 (T): CA 58.211 58.211 58.837 -0.627 RESID 148 (T): CB 69.535 69.535 70.355 -0.820 RESID 148 (T): H 6.912 6.912 8.214 -1.302 RESID 149 (P): HA 4.208 4.208 4.510 -0.302 RESID 149 (P): C 179.695 179.695 177.902 1.793 RESID 149 (P): CA 66.025 66.025 65.079 0.946 RESID 149 (P): CB 31.559 31.559 31.848 -0.289 RESID 150 (G): N 105.134 105.134 106.126 -0.992 RESID 150 (G): C 176.935 176.935 175.297 1.638 RESID 150 (G): CA 46.918 46.918 45.389 1.529 RESID 150 (G): H 8.405 8.405 8.189 0.216 RESID 151 (F): N 124.888 124.888 121.883 3.005 RESID 151 (F): HA 4.240 4.240 4.507 -0.267 RESID 151 (F): C 176.815 176.815 177.679 -0.864 RESID 151 (F): CA 61.221 61.221 58.397 2.824 RESID 151 (F): CB 40.348 40.348 39.847 0.501 RESID 151 (F): H 8.308 8.308 7.925 0.383 RESID 152 (L): N 112.498 112.498 118.994 -6.496 RESID 152 (L): HA 4.011 4.011 3.998 0.013 RESID 152 (L): C 177.698 177.698 177.429 0.269 RESID 152 (L): CA 56.477 56.477 57.660 -1.183 RESID 152 (L): CB 41.368 41.368 41.590 -0.223 RESID 152 (L): H 7.641 7.641 8.024 -0.383 RESID 153 (Q): N 114.736 114.736 116.590 -1.854 RESID 153 (Q): HA 4.322 4.322 4.093 0.229 RESID 153 (Q): C 174.854 174.854 176.689 -1.835 RESID 153 (Q): CA 55.196 55.196 56.931 -1.735 RESID 153 (Q): CB 29.661 29.661 28.413 1.248 RESID 153 (Q): H 7.250 7.250 7.955 -0.705 RESID 154 (D): N 123.331 123.331 122.743 0.588 RESID 154 (D): HA 5.113 5.113 4.776 0.337 RESID 154 (D): C 174.343 174.343 176.026 -1.683 RESID 154 (D): CA 50.752 50.752 53.686 -2.934 RESID 154 (D): CB 43.223 43.223 41.134 2.089 RESID 154 (D): H 7.402 7.402 7.790 -0.388 RESID 155 (P): HA 4.105 4.105 4.422 -0.317 RESID 155 (P): C 179.251 179.251 178.520 0.731 RESID 155 (P): CA 65.219 65.219 65.658 -0.439 RESID 155 (P): CB 32.301 32.301 32.002 0.299 RESID 156 (W): N 120.289 120.289 121.367 -1.078 RESID 156 (W): HA 4.238 4.238 4.401 -0.163 RESID 156 (W): C 178.474 178.474 178.309 0.165 RESID 156 (W): CA 62.196 62.196 60.562 1.634 RESID 156 (W): CB 28.856 28.856 29.071 -0.215 RESID 156 (W): H 8.264 8.264 8.480 -0.216 RESID 157 (C): N 120.377 120.377 116.522 3.855 RESID 157 (C): HA 5.470 5.470 3.934 1.536 RESID 157 (C): C 176.357 176.357 177.072 -0.715 RESID 157 (C): CA 63.840 63.840 62.849 0.991 RESID 157 (C): CB 25.771 25.771 27.063 -1.292 RESID 157 (C): H 7.722 7.722 8.603 -0.881 RESID 158 (K): N 118.119 118.119 121.283 -3.164 RESID 158 (K): HA 3.566 3.566 4.024 -0.458 RESID 158 (K): C 178.199 178.199 177.546 0.653 RESID 158 (K): CA 60.366 60.366 58.517 1.849 RESID 158 (K): CB 31.575 31.575 31.600 -0.025 RESID 158 (K): H 8.218 8.218 7.668 0.550 RESID 159 (Y): N 119.640 119.640 116.735 2.905 RESID 159 (Y): HA 4.029 4.029 4.262 -0.233 RESID 159 (Y): C 177.653 177.653 177.895 -0.242 RESID 159 (Y): CA 61.453 61.453 61.152 0.301 RESID 159 (Y): CB 37.566 37.566 38.601 -1.035 RESID 159 (Y): H 7.653 7.653 8.240 -0.587 RESID 160 (Q): N 117.679 117.679 116.727 0.952 RESID 160 (Q): HA 3.365 3.365 4.249 -0.884 RESID 160 (Q): C 179.001 179.001 177.984 1.017 RESID 160 (Q): CA 57.662 57.662 57.764 -0.102 RESID 160 (Q): CB 27.700 27.700 29.818 -2.118 RESID 160 (Q): H 7.681 7.681 8.131 -0.450 RESID 161 (M): N 118.199 118.199 117.951 0.248 RESID 161 (M): HA 3.694 3.694 4.427 -0.733 RESID 161 (M): C 176.401 176.401 177.993 -1.592 RESID 161 (M): CA 59.216 59.216 57.907 1.309 RESID 161 (M): CB 33.409 33.409 32.009 1.400 RESID 161 (M): H 8.180 8.180 8.305 -0.125 RESID 162 (L): N 118.957 118.957 119.268 -0.311 RESID 162 (L): HA 3.837 3.837 3.887 -0.050 RESID 162 (L): C 180.283 180.283 177.863 2.420 RESID 162 (L): CA 57.917 57.917 57.655 0.262 RESID 162 (L): CB 40.995 40.995 40.724 0.271 RESID 162 (L): H 8.075 8.075 7.526 0.549 RESID 163 (Q): N 118.336 118.336 117.742 0.594 RESID 163 (Q): HA 3.705 3.705 4.045 -0.340 RESID 163 (Q): C 177.777 177.777 177.479 0.298 RESID 163 (Q): CA 58.413 58.413 58.182 0.231 RESID 163 (Q): CB 28.600 28.600 28.181 0.419 RESID 163 (Q): H 7.942 7.942 7.789 0.153 RESID 164 (A): N 119.959 119.959 120.138 -0.179 RESID 164 (A): HA 4.042 4.042 4.006 0.036 RESID 164 (A): C 179.262 179.262 178.005 1.257 RESID 164 (A): CA 53.989 53.989 53.332 0.657 RESID 164 (A): CB 18.630 18.630 18.917 -0.287 RESID 164 (A): H 7.799 7.799 7.794 0.005 RESID 165 (L): N 114.998 114.998 116.493 -1.495 RESID 165 (L): HA 4.236 4.236 4.732 -0.496 RESID 165 (L): C 177.607 177.607 178.356 -0.749 RESID 165 (L): CA 55.779 55.779 56.544 -0.765 RESID 165 (L): CB 41.445 41.445 42.758 -1.313 RESID 165 (L): H 7.845 7.845 7.367 0.478 RESID 166 (T): N 111.635 111.635 109.529 2.106 RESID 166 (T): HA 4.257 4.257 4.452 -0.195 RESID 166 (T): C 174.392 174.392 176.102 -1.710 RESID 166 (T): CA 62.567 62.567 63.495 -0.928 RESID 166 (T): CB 69.866 69.866 70.640 -0.774 RESID 166 (T): H 7.411 7.411 7.851 -0.440 RESID 167 (E): N 122.576 122.576 123.846 -1.270 RESID 167 (E): HA 4.154 4.154 4.279 -0.125 RESID 167 (E): C 175.948 175.948 174.951 0.997 RESID 167 (E): CA 56.784 56.784 55.967 0.817 RESID 167 (E): CB 30.233 30.233 28.464 1.769 RESID 167 (E): H 7.887 7.887 8.021 -0.134 RESID 168 (A): N 125.918 125.918 123.916 2.002 RESID 168 (A): HA 4.504 4.504 4.631 -0.127 RESID 168 (A): C 175.126 175.126 176.122 -0.996 RESID 168 (A): CA 51.062 51.062 49.428 1.634 RESID 168 (A): CB 18.100 18.100 18.733 -0.633 RESID 168 (A): H 8.298 8.298 8.082 0.216 RESID 170 (G): CA 45.244 45.244 44.733 0.511 RESID 171 (A): N 123.789 123.789 126.301 -2.512 RESID 171 (A): HA 4.321 4.321 4.154 0.167 RESID 171 (A): C 177.454 177.454 177.679 -0.225 RESID 171 (A): CA 52.252 52.252 53.720 -1.468 RESID 171 (A): CB 19.509 19.509 19.201 0.308 RESID 171 (A): H 7.976 7.976 8.294 -0.318 RESID 172 (E): N 120.476 120.476 118.713 1.763 RESID 172 (E): HA 4.295 4.295 4.353 -0.058 RESID 172 (E): C 176.722 176.722 176.848 -0.126 RESID 172 (E): CA 57.023 57.023 56.242 0.781 RESID 172 (E): CB 30.245 30.245 30.205 0.040 RESID 172 (E): H 8.496 8.496 8.070 0.426 RESID 173 (G): N 110.561 110.561 110.573 -0.012 RESID 173 (G): C 173.221 173.221 173.443 -0.222 RESID 173 (G): CA 45.197 45.197 44.980 0.217 RESID 173 (G): H 8.224 8.224 8.831 -0.607 RESID 174 (C): N 116.706 116.706 119.598 -2.892 RESID 174 (C): HA 4.447 4.447 4.784 -0.337 RESID 174 (C): C 173.522 173.522 174.074 -0.552 RESID 174 (C): CA 58.884 58.884 57.312 1.572 RESID 174 (C): CB 28.608 28.608 29.453 -0.845 RESID 174 (C): H 7.611 7.611 8.224 -0.613 RESID 175 (T): N 123.215 123.215 118.643 4.572 RESID 175 (T): HA 4.921 4.921 4.960 -0.039 RESID 175 (T): C 173.513 173.513 174.282 -0.769 RESID 175 (T): CA 62.024 62.024 60.120 1.904 RESID 175 (T): CB 69.021 69.021 70.929 -1.908 RESID 175 (T): H 8.584 8.584 8.243 0.341 RESID 176 (I): N 127.792 127.792 116.006 11.786 RESID 176 (I): HA 4.448 4.448 4.968 -0.520 RESID 176 (I): C 172.845 172.845 173.951 -1.106 RESID 176 (I): CA 58.292 58.292 57.605 0.687 RESID 176 (I): CB 41.048 41.048 38.174 2.874 RESID 176 (I): H 9.262 9.262 7.786 1.476 RESID 177 (P): HA 4.563 4.563 4.705 -0.142 RESID 177 (P): C 173.505 173.505 175.922 -2.417 RESID 177 (P): CA 61.567 61.567 62.297 -0.730 RESID 177 (P): CB 31.603 31.603 32.148 -0.545 RESID 178 (L): N 129.143 129.143 127.064 2.079 RESID 178 (L): HA 4.905 4.905 5.104 -0.199 RESID 178 (L): C 173.590 173.590 175.958 -2.368 RESID 178 (L): CA 53.464 53.464 53.111 0.353 RESID 178 (L): CB 43.936 43.936 44.295 -0.359 RESID 178 (L): H 8.946 8.946 7.912 1.034 RESID 179 (L): N 127.853 127.853 123.525 4.328 RESID 179 (L): HA 4.721 4.721 5.004 -0.283 RESID 179 (L): C 176.082 176.082 175.607 0.475 RESID 179 (L): CA 53.465 53.465 53.877 -0.412 RESID 179 (L): CB 40.973 40.973 43.674 -2.701 RESID 179 (L): H 8.664 8.664 7.864 0.800 RESID 180 (S): N 118.766 118.766 120.097 -1.331 RESID 180 (S): C 173.905 173.905 174.465 -0.560 RESID 180 (S): CA 56.727 56.727 57.776 -1.049 RESID 180 (S): CB 64.086 64.086 63.786 0.299 RESID 180 (S): H 8.430 8.430 8.723 -0.293 RESID 181 (G): C 173.975 173.975 173.382 0.593 RESID 181 (G): CA 46.084 46.084 45.758 0.326 RESID 182 (L): N 118.541 118.541 120.713 -2.172 RESID 182 (L): HA 4.531 4.531 4.498 0.033 RESID 182 (L): C 176.673 176.673 176.372 0.301 RESID 182 (L): CA 53.432 53.432 53.649 -0.217 RESID 182 (L): CB 45.065 45.065 44.505 0.560 RESID 182 (L): H 7.555 7.555 7.724 -0.169 RESID 185 (A): HA 3.977 3.977 4.355 -0.378 RESID 185 (A): C 177.699 177.699 176.443 1.256 RESID 185 (A): CA 53.599 53.599 51.900 1.700 RESID 185 (A): CB 18.299 18.299 17.198 1.101 RESID 186 (A): N 119.520 119.520 123.304 -3.784 RESID 186 (A): HA 4.305 4.305 4.176 0.129 RESID 186 (A): C 176.907 176.907 176.650 0.257 RESID 186 (A): CA 51.046 51.046 53.128 -2.082 RESID 186 (A): CB 19.892 19.892 19.438 0.454 RESID 186 (A): H 7.671 7.671 7.743 -0.072 RESID 187 (Y): N 120.874 120.874 114.472 6.402 RESID 187 (Y): HA 4.247 4.247 5.100 -0.853 RESID 187 (Y): C 174.557 174.557 173.418 1.139 RESID 187 (Y): CA 54.891 54.891 53.034 1.857 RESID 187 (Y): CB 35.746 35.746 37.618 -1.872 RESID 187 (Y): H 7.379 7.379 7.161 0.218 RESID 189 (P): HA 4.131 4.131 4.309 -0.178 RESID 189 (P): C 178.528 178.528 177.422 1.106 RESID 189 (P): CA 64.545 64.545 65.038 -0.493 RESID 189 (P): CB 31.717 31.717 32.079 -0.362 RESID 190 (E): N 118.023 118.023 115.374 2.649 RESID 190 (E): HA 3.882 3.882 4.146 -0.264 RESID 190 (E): C 177.232 177.232 178.436 -1.204 RESID 190 (E): CA 59.673 59.673 58.087 1.585 RESID 190 (E): CB 28.524 28.524 28.759 -0.235 RESID 190 (E): H 9.758 9.758 8.504 1.254 RESID 191 (L): N 115.896 115.896 122.285 -6.389 RESID 191 (L): HA 4.100 4.100 4.156 -0.056 RESID 191 (L): CA 55.026 55.026 56.985 -1.959 RESID 191 (L): CB 41.311 41.311 41.935 -0.624 RESID 191 (L): H 7.354 7.354 7.394 -0.040 RESID 197 (V): CB 27.462 27.462 32.091 -4.629 RESID 198 (D): HA 4.646 4.646 4.469 0.177 RESID 198 (D): C 176.459 176.459 176.930 -0.471 RESID 198 (D): CA 53.739 53.739 56.111 -2.372 RESID 198 (D): CB 41.627 41.627 41.517 0.110 RESID 199 (G): N 115.611 115.611 108.979 6.632 RESID 199 (G): C 174.025 174.025 173.402 0.623 RESID 199 (G): CA 46.239 46.239 44.663 1.576 RESID 199 (G): H 8.716 8.716 8.375 0.341 RESID 200 (R): N 118.896 118.896 120.725 -1.829 RESID 200 (R): C 176.960 176.960 177.022 -0.062 RESID 200 (R): CA 56.513 56.513 57.672 -1.159 RESID 200 (R): CB 30.551 30.551 30.032 0.519 RESID 200 (R): H 7.932 7.932 8.031 -0.099 RESID 203 (D): HA 5.018 5.018 4.690 0.328 RESID 203 (D): C 178.018 178.018 176.394 1.624 RESID 203 (D): CA 52.661 52.661 53.592 -0.931 RESID 203 (D): CB 40.582 40.582 40.730 -0.148 RESID 204 (G): N 108.943 108.943 108.498 0.445 RESID 204 (G): C 174.311 174.311 175.331 -1.020 RESID 204 (G): CA 46.221 46.221 44.842 1.379 RESID 204 (G): H 7.933 7.933 8.353 -0.420 RESID 205 (G): N 103.691 103.691 108.475 -4.784 RESID 205 (G): C 174.783 174.783 174.460 0.323 RESID 205 (G): CA 44.981 44.981 43.228 1.753 RESID 205 (G): H 7.590 7.590 8.516 -0.926 RESID 206 (F): N 120.850 120.850 119.890 0.960 RESID 206 (F): C 177.316 177.316 177.173 0.143 RESID 206 (F): CA 59.111 59.111 59.660 -0.549 RESID 206 (F): CB 34.454 34.454 38.248 -3.794 RESID 206 (F): H 7.433 7.433 7.469 -0.036 RESID 207 (R): HA 4.271 4.271 3.945 0.326 RESID 207 (R): CA 60.279 60.279 57.448 2.831 RESID 207 (R): CB 29.384 29.384 29.052 0.332 RESID 208 (Q): N 118.275 118.275 119.314 -1.039 RESID 208 (Q): HA 4.036 4.036 4.109 -0.073 RESID 208 (Q): C 180.004 180.004 177.556 2.448 RESID 208 (Q): CA 59.330 59.330 58.576 0.754 RESID 208 (Q): CB 29.516 29.516 28.142 1.374 RESID 208 (Q): H 8.320 8.320 7.651 0.669 RESID 209 (V): N 121.258 121.258 119.873 1.385 RESID 209 (V): HA 3.528 3.528 3.630 -0.102 RESID 209 (V): C 176.536 176.536 177.007 -0.471 RESID 209 (V): CA 67.469 67.469 66.067 1.402 RESID 209 (V): CB 31.019 31.019 31.746 -0.727 RESID 209 (V): H 8.269 8.269 7.416 0.853 RESID 210 (K): N 120.470 120.470 118.789 1.681 RESID 210 (K): HA 3.503 3.503 4.012 -0.509 RESID 210 (K): C 178.066 178.066 178.553 -0.487 RESID 210 (K): CA 61.018 61.018 59.463 1.555 RESID 210 (K): CB 32.018 32.018 32.148 -0.130 RESID 210 (K): H 8.227 8.227 8.003 0.224 RESID 211 (E): N 117.072 117.072 119.036 -1.964 RESID 211 (E): HA 3.892 3.892 4.078 -0.186 RESID 211 (E): C 178.952 178.952 178.449 0.503 RESID 211 (E): CA 59.375 59.375 58.752 0.623 RESID 211 (E): CB 29.266 29.266 29.321 -0.055 RESID 211 (E): H 8.661 8.661 7.450 1.211 RESID 212 (A): N 123.215 123.215 123.151 0.064 RESID 212 (A): HA 4.007 4.007 4.068 -0.061 RESID 212 (A): C 180.717 180.717 179.317 1.400 RESID 212 (A): CA 55.289 55.289 55.505 -0.216 RESID 212 (A): CB 18.026 18.026 18.320 -0.294 RESID 212 (A): H 8.037 8.037 7.803 0.234 RESID 213 (V): N 121.109 121.109 116.863 4.246 RESID 213 (V): HA 3.755 3.755 3.866 -0.111 RESID 213 (V): C 178.113 178.113 176.821 1.292 RESID 213 (V): CA 65.937 65.937 64.567 1.370 RESID 213 (V): CB 31.543 31.543 31.532 0.011 RESID 213 (V): H 8.302 8.302 7.322 0.980 RESID 214 (M): N 117.106 117.106 119.046 -1.940 RESID 214 (M): HA 4.050 4.050 4.292 -0.242 RESID 214 (M): C 179.115 179.115 178.477 0.638 RESID 214 (M): CA 58.016 58.016 59.159 -1.143 RESID 214 (M): CB 30.286 30.286 32.792 -2.506 RESID 214 (M): H 8.374 8.374 7.342 1.032 RESID 215 (R): N 119.366 119.366 119.302 0.064 RESID 215 (R): HA 3.925 3.925 4.025 -0.100 RESID 215 (R): C 178.995 178.995 178.669 0.326 RESID 215 (R): CA 59.685 59.685 58.743 0.942 RESID 215 (R): CB 29.673 29.673 28.750 0.923 RESID 215 (R): H 8.214 8.214 8.799 -0.585 RESID 216 (Y): N 119.622 119.622 121.988 -2.366 RESID 216 (Y): HA 4.113 4.113 4.274 -0.161 RESID 216 (Y): C 179.316 179.316 176.765 2.551 RESID 216 (Y): CA 62.067 62.067 60.597 1.470 RESID 216 (Y): CB 38.004 38.004 38.225 -0.221 RESID 216 (Y): H 7.561 7.561 7.729 -0.168 RESID 217 (L): N 119.966 119.966 119.061 0.905 RESID 217 (L): HA 3.486 3.486 3.540 -0.054 RESID 217 (L): C 179.705 179.705 179.011 0.694 RESID 217 (L): CA 57.590 57.590 57.315 0.275 RESID 217 (L): CB 40.983 40.983 41.299 -0.316 RESID 217 (L): H 8.656 8.656 7.935 0.721 RESID 218 (Q): N 117.026 117.026 118.153 -1.127 RESID 218 (Q): HA 3.985 3.985 4.050 -0.065 RESID 218 (Q): C 177.092 177.092 178.473 -1.381 RESID 218 (Q): CA 57.702 57.702 57.928 -0.226 RESID 218 (Q): CB 28.273 28.273 28.104 0.169 RESID 218 (Q): H 7.808 7.808 7.681 0.127 RESID 219 (T): N 109.130 109.130 114.608 -5.478 RESID 219 (T): HA 4.180 4.180 4.216 -0.036 RESID 219 (T): C 174.675 174.675 174.485 0.190 RESID 219 (T): CA 62.634 62.634 63.645 -1.011 RESID 219 (T): CB 69.779 69.779 68.929 0.850 RESID 219 (T): H 7.553 7.553 7.517 0.036 RESID 220 (L): N 121.510 121.510 118.692 2.818 RESID 220 (L): HA 4.133 4.133 4.787 -0.654 RESID 220 (L): C 176.562 176.562 175.947 0.615 RESID 220 (L): CA 54.529 54.529 53.752 0.777 RESID 220 (L): CB 41.418 41.418 41.884 -0.466 RESID 220 (L): H 6.886 6.886 7.424 -0.538 N HA C CA CB H RESID 83 (S): -2.749 -0.115 -1.075 1.740 -0.203 -0.951 RESID 84 (K): -3.700 ----- -0.012 -1.421 2.705 -0.907 RESID 85 (D): -0.549 ----- ----- ----- ----- -0.262 RESID 86 (Y): -5.790 -0.207 ----- -0.377 0.916 0.070 RESID 87 (D): -3.662 0.228 0.506 2.427 0.449 0.081 RESID 88 (V): -1.509 -0.018 -1.030 -0.935 -0.260 0.630 RESID 89 (C): 0.795 -0.219 2.081 0.151 -1.607 -0.036 RESID 90 (V): 2.883 0.121 -0.246 1.437 -0.911 0.866 RESID 91 (C): 0.672 0.129 -0.552 0.580 1.028 0.822 RESID 92 (H): 0.387 0.555 -0.299 -0.769 3.394 0.483 RESID 93 (S): 3.782 ----- ----- 0.416 0.688 1.930 RESID 94 (E): ----- 0.131 0.766 2.125 0.460 ----- RESID 95 (E): -2.592 0.229 0.143 -0.254 1.736 0.760 RESID 96 (D): -0.375 0.187 -2.430 0.174 1.681 -0.081 RESID 97 (L): 0.402 -0.892 -0.805 0.688 0.629 -0.363 RESID 98 (V): -0.945 -0.493 -0.409 1.978 0.267 0.312 RESID 99 (A): -0.670 0.107 0.320 -0.202 0.231 0.004 RESID 100 (A): -0.939 0.438 -0.304 0.242 0.847 -0.417 RESID 101 (Q): 1.304 -0.294 1.796 0.079 -0.548 0.731 RESID 102 (D): 1.457 -0.034 0.953 0.379 -1.319 1.273 RESID 103 (L): 6.055 -1.214 -0.375 -0.415 -1.994 -0.040 RESID 104 (V): 1.365 -0.509 0.156 2.446 -0.118 -0.000 RESID 105 (S): -1.155 0.123 1.406 0.638 -0.165 0.739 RESID 106 (Y): 3.768 -0.175 0.577 -0.516 0.138 0.853 RESID 107 (L): 1.791 -0.429 0.468 0.011 -0.698 0.947 RESID 108 (E): 0.018 0.344 0.507 0.427 0.643 0.199 RESID 109 (G): -2.571 ----- 1.239 0.767 ----- 0.231 RESID 111 (T): ----- -0.036 ----- -0.652 0.155 ----- RESID 112 (A): ----- 0.164 -0.492 0.125 -0.352 ----- RESID 113 (S): 2.685 0.001 0.087 -0.192 0.338 0.063 RESID 114 (L): -0.660 -0.155 -0.813 -1.300 0.596 -0.505 RESID 115 (R): -0.035 0.323 1.933 -0.951 -2.700 1.116 RESID 116 (A): 3.786 1.202 -2.143 -0.687 3.997 1.552 RESID 117 (F): -2.820 -0.203 -1.354 -0.406 0.057 -0.420 RESID 118 (L): -0.544 ----- -1.461 -0.998 -2.825 -0.303 RESID 119 (Q): ----- ----- ----- 2.231 ----- ----- RESID 120 (L): 6.207 -0.138 -0.953 -0.084 -0.400 0.581 RESID 121 (R): 0.268 -0.798 0.400 -0.324 -1.215 -0.044 RESID 122 (D): 0.127 -0.347 ----- 0.101 -0.082 -1.187 RESID 123 (A): -4.004 0.011 -0.390 -0.271 0.465 -0.168 RESID 124 (T): -0.768 -0.045 -1.209 0.172 0.445 0.195 RESID 128 (A): ----- -0.310 1.806 0.610 -0.607 ----- RESID 129 (I): 1.334 -0.612 1.932 0.578 -1.893 0.027 RESID 130 (V): 2.223 -0.439 0.730 0.359 -0.883 -0.137 RESID 136 (A): ----- -0.021 ----- -0.119 -0.181 ----- RESID 137 (L): 0.948 ----- ----- ----- 1.192 -0.067 RESID 139 (S): ----- 0.120 -2.016 -1.727 0.841 ----- RESID 140 (S): -4.103 1.034 0.477 -3.444 2.462 -0.384 RESID 141 (H): 3.091 -0.633 -0.097 3.120 1.216 -1.244 RESID 142 (C): -5.742 0.739 1.933 -2.036 1.053 0.354 RESID 143 (R): 1.756 0.208 -0.024 -0.108 -1.676 0.794 RESID 144 (V): 2.022 0.577 1.458 -1.790 1.568 0.696 RESID 145 (L): -4.144 -0.302 -1.909 -0.440 -1.736 -0.289 RESID 146 (L): 4.622 -0.351 -2.330 -0.327 -2.038 0.426 RESID 147 (I): 10.341 -1.725 -2.466 3.448 -5.782 0.979 RESID 148 (T): 8.289 ----- 0.279 -0.627 -0.820 -1.302 RESID 149 (P): ----- -0.302 1.793 0.946 -0.289 ----- RESID 150 (G): -0.992 ----- 1.638 1.529 ----- 0.216 RESID 151 (F): 3.005 -0.267 -0.864 2.824 0.501 0.383 RESID 152 (L): -6.496 0.013 0.269 -1.183 -0.223 -0.383 RESID 153 (Q): -1.854 0.229 -1.835 -1.735 1.248 -0.705 RESID 154 (D): 0.588 0.337 -1.683 -2.934 2.089 -0.388 RESID 155 (P): ----- -0.317 0.731 -0.439 0.299 ----- RESID 156 (W): -1.078 -0.163 0.165 1.634 -0.215 -0.216 RESID 157 (C): 3.855 1.536 -0.715 0.991 -1.292 -0.881 RESID 158 (K): -3.164 -0.458 0.653 1.849 -0.025 0.550 RESID 159 (Y): 2.905 -0.233 -0.242 0.301 -1.035 -0.587 RESID 160 (Q): 0.952 -0.884 1.017 -0.102 -2.118 -0.450 RESID 161 (M): 0.248 -0.733 -1.592 1.309 1.400 -0.125 RESID 162 (L): -0.311 -0.050 2.420 0.262 0.271 0.549 RESID 163 (Q): 0.594 -0.340 0.298 0.231 0.419 0.153 RESID 164 (A): -0.179 0.036 1.257 0.657 -0.287 0.005 RESID 165 (L): -1.495 -0.496 -0.749 -0.765 -1.313 0.478 RESID 166 (T): 2.106 -0.195 -1.710 -0.928 -0.774 -0.440 RESID 167 (E): -1.270 -0.125 0.997 0.817 1.769 -0.134 RESID 168 (A): 2.002 -0.127 -0.996 1.634 -0.633 0.216 RESID 170 (G): ----- ----- ----- 0.511 ----- ----- RESID 171 (A): -2.512 0.167 -0.225 -1.468 0.308 -0.318 RESID 172 (E): 1.763 -0.058 -0.126 0.781 0.040 0.426 RESID 173 (G): -0.012 ----- -0.222 0.217 ----- -0.607 RESID 174 (C): -2.892 -0.337 -0.552 1.572 -0.845 -0.613 RESID 175 (T): 4.572 -0.039 -0.769 1.904 -1.908 0.341 RESID 176 (I): 11.786 -0.520 -1.106 0.687 2.874 1.476 RESID 177 (P): ----- -0.142 -2.417 -0.730 -0.545 ----- RESID 178 (L): 2.079 -0.199 -2.368 0.353 -0.359 1.034 RESID 179 (L): 4.328 -0.283 0.475 -0.412 -2.701 0.800 RESID 180 (S): -1.331 ----- -0.560 -1.049 0.299 -0.293 RESID 181 (G): ----- ----- 0.593 0.326 ----- ----- RESID 182 (L): -2.172 0.033 0.301 -0.217 0.560 -0.169 RESID 185 (A): ----- -0.378 1.256 1.700 1.101 ----- RESID 186 (A): -3.784 0.129 0.257 -2.082 0.454 -0.072 RESID 187 (Y): 6.402 -0.853 1.139 1.857 -1.872 0.218 RESID 189 (P): ----- -0.178 1.106 -0.493 -0.362 ----- RESID 190 (E): 2.649 -0.264 -1.204 1.585 -0.235 1.254 RESID 191 (L): -6.389 -0.056 ----- -1.959 -0.624 -0.040 RESID 197 (V): ----- ----- ----- ----- -4.629 ----- RESID 198 (D): ----- 0.177 -0.471 -2.372 0.110 ----- RESID 199 (G): 6.632 ----- 0.623 1.576 ----- 0.341 RESID 200 (R): -1.829 ----- -0.062 -1.159 0.519 -0.099 RESID 203 (D): ----- 0.328 1.624 -0.931 -0.148 ----- RESID 204 (G): 0.445 ----- -1.020 1.379 ----- -0.420 RESID 205 (G): -4.784 ----- 0.323 1.753 ----- -0.926 RESID 206 (F): 0.960 ----- 0.143 -0.549 -3.794 -0.036 RESID 207 (R): ----- 0.326 ----- 2.831 0.332 ----- RESID 208 (Q): -1.039 -0.073 2.448 0.754 1.374 0.669 RESID 209 (V): 1.385 -0.102 -0.471 1.402 -0.727 0.853 RESID 210 (K): 1.681 -0.509 -0.487 1.555 -0.130 0.224 RESID 211 (E): -1.964 -0.186 0.503 0.623 -0.055 1.211 RESID 212 (A): 0.064 -0.061 1.400 -0.216 -0.294 0.234 RESID 213 (V): 4.246 -0.111 1.292 1.370 0.011 0.980 RESID 214 (M): -1.940 -0.242 0.638 -1.143 -2.506 1.032 RESID 215 (R): 0.064 -0.100 0.326 0.942 0.923 -0.585 RESID 216 (Y): -2.366 -0.161 2.551 1.470 -0.221 -0.168 RESID 217 (L): 0.905 -0.054 0.694 0.275 -0.316 0.721 RESID 218 (Q): -1.127 -0.065 -1.381 -0.226 0.169 0.127 RESID 219 (T): -5.478 -0.036 0.190 -1.011 0.850 0.036 RESID 220 (L): 2.818 -0.654 0.615 0.777 -0.466 -0.538 DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 99 Average Difference: -0.353 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 115 Average Difference: 0.106 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 106 Average Difference: -0.019 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 115 Average Difference: -0.215 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 108 Average Difference: 0.128 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 99 Average Difference: -0.141 +/- 0.641 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.013 -0.210 RESID 82 (W): C 175.458 175.458 175.933 -0.475 RESID 82 (W): CA 55.726 55.726 56.282 -0.556 RESID 82 (W): CB 28.292 28.292 30.519 -2.227 RESID 83 (S): N 115.142 115.142 116.584 -1.442 RESID 83 (S): HA 4.341 4.341 4.607 -0.266 RESID 83 (S): C 173.515 173.515 174.634 -1.119 RESID 83 (S): CA 60.090 60.090 59.181 0.909 RESID 83 (S): CB 63.720 63.720 63.804 -0.084 RESID 83 (S): H 7.703 7.703 8.499 -0.796 RESID 84 (K): N 117.459 117.459 120.970 -3.511 RESID 84 (K): C 175.682 175.682 175.233 0.449 RESID 84 (K): CA 54.556 54.556 55.910 -1.354 RESID 84 (K): CB 35.909 35.909 33.176 2.733 RESID 84 (K): H 7.051 7.051 7.689 -0.638 RESID 85 (D): N 120.354 120.354 118.663 1.691 RESID 85 (D): H 8.430 8.430 8.507 -0.077 RESID 86 (Y): N 111.899 111.899 118.404 -6.505 RESID 86 (Y): HA 4.625 4.625 4.815 -0.190 RESID 86 (Y): CA 56.601 56.601 57.590 -0.989 RESID 86 (Y): CB 41.643 41.643 40.677 0.966 RESID 86 (Y): H 7.789 7.789 7.754 0.035 RESID 87 (D): N 118.283 118.283 121.842 -3.559 RESID 87 (D): HA 5.108 5.108 4.782 0.326 RESID 87 (D): C 176.004 176.004 175.275 0.729 RESID 87 (D): CA 57.287 57.287 54.562 2.725 RESID 87 (D): CB 44.463 44.463 44.105 0.358 RESID 87 (D): H 9.478 9.478 9.324 0.154 RESID 88 (V): N 116.247 116.247 117.660 -1.413 RESID 88 (V): HA 4.794 4.794 4.754 0.040 RESID 88 (V): C 172.171 172.171 173.338 -1.167 RESID 88 (V): CA 60.265 60.265 60.691 -0.426 RESID 88 (V): CB 36.044 36.044 35.782 0.262 RESID 88 (V): H 8.396 8.396 7.796 0.600 RESID 89 (C): N 125.782 125.782 124.479 1.303 RESID 89 (C): HA 4.498 4.498 4.614 -0.116 RESID 89 (C): C 174.512 174.512 172.766 1.746 RESID 89 (C): CA 55.754 55.754 55.615 0.139 RESID 89 (C): CB 28.721 28.721 30.098 -1.377 RESID 89 (C): H 8.214 8.214 8.250 -0.036 RESID 90 (V): N 129.031 129.031 128.768 0.263 RESID 90 (V): HA 4.535 4.535 4.377 0.158 RESID 90 (V): C 173.477 173.477 174.279 -0.802 RESID 90 (V): CA 61.937 61.937 61.211 0.726 RESID 90 (V): CB 32.952 32.952 32.476 0.476 RESID 90 (V): H 8.779 8.779 7.841 0.938 RESID 91 (C): N 130.380 130.380 130.073 0.307 RESID 91 (C): HA 4.950 4.950 4.696 0.254 RESID 91 (C): C 172.763 172.763 173.206 -0.443 RESID 91 (C): CA 58.151 58.151 57.698 0.453 RESID 91 (C): CB 28.404 28.404 28.070 0.334 RESID 91 (C): H 9.138 9.138 8.285 0.853 RESID 92 (H): N 125.262 125.262 125.292 -0.030 RESID 92 (H): HA 5.514 5.514 4.852 0.662 RESID 92 (H): C 173.125 173.125 172.701 0.424 RESID 92 (H): CA 53.678 53.678 54.187 -0.509 RESID 92 (H): CB 34.880 34.880 31.569 3.311 RESID 92 (H): H 8.985 8.985 8.283 0.702 RESID 93 (S): N 118.636 118.636 113.851 4.785 RESID 93 (S): CA 58.312 58.312 56.435 1.877 RESID 93 (S): CB 64.958 64.958 64.097 0.861 RESID 93 (S): H 10.453 10.453 8.363 2.090 RESID 94 (E): HA 4.025 4.025 3.897 0.128 RESID 94 (E): C 178.683 178.683 177.966 0.717 RESID 94 (E): CA 60.451 60.451 58.382 2.069 RESID 94 (E): CB 29.496 29.496 29.396 0.100 RESID 95 (E): N 117.324 117.324 119.484 -2.160 RESID 95 (E): HA 4.230 4.230 4.043 0.187 RESID 95 (E): C 176.950 176.950 177.078 -0.128 RESID 95 (E): CA 57.986 57.986 58.169 -0.183 RESID 95 (E): CB 30.724 30.724 29.559 1.165 RESID 95 (E): H 8.485 8.485 7.360 1.125 RESID 96 (D): N 118.103 118.103 118.226 -0.123 RESID 96 (D): HA 5.171 5.171 4.990 0.181 RESID 96 (D): C 174.269 174.269 176.559 -2.290 RESID 96 (D): CA 53.375 53.375 53.279 0.096 RESID 96 (D): CB 43.093 43.093 41.203 1.890 RESID 96 (D): H 7.511 7.511 7.565 -0.054 RESID 97 (L): N 120.251 120.251 120.064 0.187 RESID 97 (L): HA 3.484 3.484 4.377 -0.893 RESID 97 (L): C 176.892 176.892 177.702 -0.810 RESID 97 (L): CA 59.118 59.118 58.631 0.487 RESID 97 (L): CB 42.247 42.247 41.645 0.602 RESID 97 (L): H 7.115 7.115 7.500 -0.385 RESID 98 (V): N 117.053 117.053 118.607 -1.554 RESID 98 (V): HA 3.561 3.561 4.115 -0.554 RESID 98 (V): C 177.735 177.735 178.010 -0.275 RESID 98 (V): CA 67.042 67.042 65.269 1.773 RESID 98 (V): CB 30.891 30.891 30.909 -0.018 RESID 98 (V): H 8.289 8.289 7.953 0.336 RESID 99 (A): N 122.277 122.277 122.596 -0.319 RESID 99 (A): HA 4.212 4.212 4.079 0.133 RESID 99 (A): C 179.621 179.621 179.359 0.262 RESID 99 (A): CA 55.002 55.002 55.134 -0.132 RESID 99 (A): CB 18.320 18.320 18.006 0.314 RESID 99 (A): H 7.724 7.724 7.596 0.128 RESID 100 (A): N 119.565 119.565 121.045 -1.480 RESID 100 (A): HA 4.237 4.237 3.671 0.566 RESID 100 (A): C 179.256 179.256 179.168 0.088 RESID 100 (A): CA 55.235 55.235 55.269 -0.034 RESID 100 (A): CB 18.565 18.565 17.735 0.830 RESID 100 (A): H 8.033 8.033 8.036 -0.003 RESID 101 (Q): N 118.001 118.001 117.022 0.979 RESID 101 (Q): HA 3.770 3.770 3.973 -0.203 RESID 101 (Q): C 179.423 179.423 177.750 1.673 RESID 101 (Q): CA 58.715 58.715 58.798 -0.083 RESID 101 (Q): CB 28.058 28.058 28.333 -0.275 RESID 101 (Q): H 8.662 8.662 7.924 0.738 RESID 102 (D): N 122.430 122.430 119.811 2.619 RESID 102 (D): HA 4.425 4.425 4.385 0.040 RESID 102 (D): C 179.197 179.197 177.691 1.506 RESID 102 (D): CA 57.397 57.397 56.651 0.746 RESID 102 (D): CB 39.585 39.585 40.684 -1.099 RESID 102 (D): H 8.732 8.732 7.595 1.137 RESID 103 (L): N 124.170 124.170 120.283 3.887 RESID 103 (L): HA 3.303 3.303 4.430 -1.127 RESID 103 (L): C 178.120 178.120 178.154 -0.034 RESID 103 (L): CA 57.766 57.766 57.471 0.294 RESID 103 (L): CB 39.593 39.593 42.483 -2.890 RESID 103 (L): H 8.131 8.131 7.460 0.671 RESID 104 (V): N 120.291 120.291 118.456 1.835 RESID 104 (V): HA 3.141 3.141 3.642 -0.501 RESID 104 (V): C 177.461 177.461 177.340 0.121 RESID 104 (V): CA 68.307 68.307 65.936 2.371 RESID 104 (V): CB 31.147 31.147 31.416 -0.269 RESID 104 (V): H 8.093 8.093 7.887 0.206 RESID 105 (S): N 114.019 114.019 115.111 -1.092 RESID 105 (S): HA 4.247 4.247 4.288 -0.041 RESID 105 (S): C 177.401 177.401 175.399 2.002 RESID 105 (S): CA 61.824 61.824 60.510 1.314 RESID 105 (S): CB 62.704 62.704 62.664 0.040 RESID 105 (S): H 8.473 8.473 8.075 0.398 RESID 106 (Y): N 123.457 123.457 119.256 4.201 RESID 106 (Y): HA 4.110 4.110 4.257 -0.147 RESID 106 (Y): C 178.447 178.447 178.338 0.109 RESID 106 (Y): CA 60.894 60.894 61.548 -0.654 RESID 106 (Y): CB 38.912 38.912 38.561 0.351 RESID 106 (Y): H 8.301 8.301 7.431 0.870 RESID 107 (L): N 119.240 119.240 117.925 1.315 RESID 107 (L): HA 3.705 3.705 4.195 -0.490 RESID 107 (L): C 179.123 179.123 179.043 0.080 RESID 107 (L): CA 57.949 57.949 57.985 -0.036 RESID 107 (L): CB 40.696 40.696 41.337 -0.640 RESID 107 (L): H 8.547 8.547 7.631 0.916 RESID 108 (E): N 119.005 119.005 119.672 -0.667 RESID 108 (E): HA 4.585 4.585 4.181 0.404 RESID 108 (E): C 178.348 178.348 177.335 1.013 RESID 108 (E): CA 58.654 58.654 58.152 0.502 RESID 108 (E): CB 30.190 30.190 29.958 0.232 RESID 108 (E): H 8.576 8.576 8.608 -0.032 RESID 109 (G): N 105.353 105.353 106.700 -1.347 RESID 109 (G): C 174.390 174.390 173.233 1.157 RESID 109 (G): CA 45.229 45.229 44.767 0.462 RESID 109 (G): H 7.726 7.726 7.447 0.279 RESID 111 (T): HA 4.114 4.114 4.508 -0.394 RESID 111 (T): CA 64.024 64.024 62.596 1.428 RESID 111 (T): CB 68.900 68.900 68.476 0.424 RESID 112 (A): HA 4.294 4.294 4.258 0.036 RESID 112 (A): C 176.614 176.614 177.306 -0.692 RESID 112 (A): CA 52.678 52.678 52.520 0.158 RESID 112 (A): CB 18.862 18.862 19.034 -0.172 RESID 113 (S): N 113.402 113.402 110.772 2.630 RESID 113 (S): HA 4.073 4.073 4.068 0.005 RESID 113 (S): C 174.486 174.486 173.177 1.309 RESID 113 (S): CA 58.596 58.596 58.653 -0.057 RESID 113 (S): CB 62.203 62.203 61.826 0.377 RESID 113 (S): H 8.107 8.107 8.319 -0.212 RESID 114 (L): N 119.004 119.004 120.679 -1.675 RESID 114 (L): HA 4.115 4.115 4.635 -0.520 RESID 114 (L): C 175.657 175.657 175.882 -0.225 RESID 114 (L): CA 54.419 54.419 54.826 -0.407 RESID 114 (L): CB 43.183 43.183 45.205 -2.022 RESID 114 (L): H 7.184 7.184 8.226 -1.042 RESID 115 (R): N 122.105 122.105 122.637 -0.532 RESID 115 (R): HA 4.898 4.898 4.609 0.289 RESID 115 (R): C 176.534 176.534 174.753 1.781 RESID 115 (R): CA 54.453 54.453 55.075 -0.622 RESID 115 (R): CB 29.988 29.988 31.684 -1.696 RESID 115 (R): H 9.724 9.724 8.669 1.055 RESID 116 (A): N 131.894 131.894 126.878 5.016 RESID 116 (A): HA 6.227 6.227 5.040 1.187 RESID 116 (A): C 174.376 174.376 176.604 -2.228 RESID 116 (A): CA 50.044 50.044 50.633 -0.589 RESID 116 (A): CB 24.421 24.421 20.819 3.602 RESID 116 (A): H 9.955 9.955 8.463 1.492 RESID 117 (F): N 116.116 116.116 119.125 -3.009 RESID 117 (F): HA 4.766 4.766 5.031 -0.265 RESID 117 (F): C 172.358 172.358 174.179 -1.821 RESID 117 (F): CA 55.508 55.508 55.794 -0.286 RESID 117 (F): CB 41.139 41.139 40.938 0.201 RESID 117 (F): H 8.078 8.078 8.528 -0.450 RESID 118 (L): N 120.827 120.827 120.420 0.407 RESID 118 (L): C 175.450 175.450 176.577 -1.127 RESID 118 (L): CA 53.237 53.237 54.225 -0.988 RESID 118 (L): CB 40.511 40.511 43.098 -2.587 RESID 118 (L): H 8.249 8.249 8.543 -0.294 RESID 119 (Q): CA 57.033 57.033 54.979 2.054 RESID 120 (L): N 129.555 129.555 124.966 4.589 RESID 120 (L): HA 4.252 4.252 4.492 -0.240 RESID 120 (L): C 176.783 176.783 177.679 -0.896 RESID 120 (L): CA 54.391 54.391 55.248 -0.857 RESID 120 (L): CB 42.611 42.611 43.070 -0.459 RESID 120 (L): H 8.887 8.887 8.387 0.500 RESID 121 (R): N 122.844 122.844 122.370 0.474 RESID 121 (R): HA 3.447 3.447 4.315 -0.868 RESID 121 (R): C 175.707 175.707 175.419 0.288 RESID 121 (R): CA 55.792 55.792 56.637 -0.845 RESID 121 (R): CB 29.488 29.488 30.788 -1.300 RESID 121 (R): H 8.189 8.189 8.707 -0.518 RESID 122 (D): N 121.253 121.253 118.325 2.928 RESID 122 (D): HA 4.420 4.420 4.655 -0.235 RESID 122 (D): CA 53.749 53.749 53.288 0.461 RESID 122 (D): CB 41.493 41.493 43.344 -1.851 RESID 122 (D): H 7.347 7.347 8.406 -1.059 RESID 123 (A): N 124.178 124.178 125.723 -1.545 RESID 123 (A): HA 4.295 4.295 4.182 0.113 RESID 123 (A): C 177.581 177.581 177.460 0.121 RESID 123 (A): CA 52.257 52.257 52.925 -0.668 RESID 123 (A): CB 19.436 19.436 18.389 1.047 RESID 123 (A): H 8.132 8.132 8.288 -0.156 RESID 124 (T): N 115.749 115.749 117.331 -1.582 RESID 124 (T): HA 4.458 4.458 4.546 -0.088 RESID 124 (T): C 173.228 173.228 173.882 -0.654 RESID 124 (T): CA 60.060 60.060 58.499 1.561 RESID 124 (T): CB 69.431 69.431 69.638 -0.207 RESID 124 (T): H 8.215 8.215 7.708 0.507 RESID 128 (A): HA 4.232 4.232 4.892 -0.660 RESID 128 (A): C 177.493 177.493 176.415 1.078 RESID 128 (A): CA 52.299 52.299 51.782 0.517 RESID 128 (A): CB 19.270 19.270 19.098 0.172 RESID 129 (I): N 119.862 119.862 120.150 -0.288 RESID 129 (I): HA 4.064 4.064 4.405 -0.341 RESID 129 (I): C 176.394 176.394 174.063 2.331 RESID 129 (I): CA 61.118 61.118 59.988 1.130 RESID 129 (I): CB 38.250 38.250 39.947 -1.696 RESID 129 (I): H 8.082 8.082 7.802 0.280 RESID 130 (V): N 123.792 123.792 122.586 1.206 RESID 130 (V): HA 4.074 4.074 3.750 0.324 RESID 130 (V): C 175.993 175.993 175.488 0.505 RESID 130 (V): CA 62.289 62.289 63.527 -1.238 RESID 130 (V): CB 32.667 32.667 32.093 0.575 RESID 130 (V): H 8.131 8.131 8.201 -0.070 RESID 136 (A): HA 4.167 4.167 4.149 0.018 RESID 136 (A): CA 54.496 54.496 54.308 0.188 RESID 136 (A): CB 18.948 18.948 18.809 0.139 RESID 137 (L): N 119.739 119.739 116.151 3.588 RESID 137 (L): CB 41.563 41.563 41.054 0.509 RESID 137 (L): H 8.370 8.370 7.795 0.575 RESID 139 (S): HA 4.585 4.585 4.648 -0.063 RESID 139 (S): C 172.668 172.668 172.797 -0.129 RESID 139 (S): CA 58.298 58.298 58.111 0.187 RESID 139 (S): CB 64.540 64.540 63.503 1.037 RESID 140 (S): N 112.587 112.587 114.705 -2.118 RESID 140 (S): HA 5.345 5.345 4.680 0.665 RESID 140 (S): C 174.766 174.766 174.860 -0.094 RESID 140 (S): CA 55.766 55.766 55.740 0.026 RESID 140 (S): CB 66.394 66.394 65.041 1.353 RESID 140 (S): H 7.456 7.456 7.563 -0.107 RESID 141 (H): N 121.856 121.856 120.141 1.715 RESID 141 (H): HA 4.506 4.506 4.676 -0.170 RESID 141 (H): C 175.640 175.640 175.108 0.532 RESID 141 (H): CA 60.274 60.274 57.398 2.877 RESID 141 (H): CB 32.429 32.429 30.713 1.716 RESID 141 (H): H 7.473 7.473 8.225 -0.752 RESID 142 (C): N 110.991 110.991 115.709 -4.718 RESID 142 (C): HA 5.275 5.275 4.427 0.848 RESID 142 (C): C 174.362 174.362 172.580 1.782 RESID 142 (C): CA 56.113 56.113 58.613 -2.500 RESID 142 (C): CB 31.385 31.385 29.816 1.569 RESID 142 (C): H 7.804 7.804 8.013 -0.209 RESID 143 (R): N 123.094 123.094 123.867 -0.773 RESID 143 (R): HA 5.174 5.174 4.964 0.210 RESID 143 (R): C 174.735 174.735 174.925 -0.190 RESID 143 (R): CA 54.391 54.391 54.441 -0.050 RESID 143 (R): CB 33.087 33.087 34.241 -1.154 RESID 143 (R): H 8.869 8.869 8.102 0.767 RESID 144 (V): N 124.468 124.468 124.091 0.377 RESID 144 (V): HA 4.859 4.859 4.146 0.713 RESID 144 (V): C 175.013 175.013 173.943 1.070 RESID 144 (V): CA 59.762 59.762 61.895 -2.133 RESID 144 (V): CB 34.531 34.531 32.268 2.263 RESID 144 (V): H 8.834 8.834 8.189 0.645 RESID 145 (L): N 125.706 125.706 130.868 -5.162 RESID 145 (L): HA 4.679 4.679 5.001 -0.322 RESID 145 (L): C 173.219 173.219 174.862 -1.643 RESID 145 (L): CA 52.957 52.957 52.646 0.311 RESID 145 (L): CB 42.374 42.374 42.968 -0.594 RESID 145 (L): H 7.606 7.606 7.914 -0.308 RESID 146 (L): N 128.106 128.106 123.024 5.082 RESID 146 (L): HA 4.516 4.516 4.756 -0.240 RESID 146 (L): C 172.850 172.850 175.371 -2.521 RESID 146 (L): CA 53.971 53.971 54.358 -0.387 RESID 146 (L): CB 40.883 40.883 42.360 -1.477 RESID 146 (L): H 8.387 8.387 8.138 0.249 RESID 147 (I): N 127.527 127.527 116.899 10.628 RESID 147 (I): HA 3.020 3.020 4.649 -1.629 RESID 147 (I): C 172.132 172.132 174.314 -2.182 RESID 147 (I): CA 63.327 63.327 59.918 3.409 RESID 147 (I): CB 35.498 35.498 41.298 -5.800 RESID 147 (I): H 8.814 8.814 7.841 0.973 RESID 148 (T): N 118.762 118.762 110.037 8.725 RESID 148 (T): C 174.584 174.584 174.138 0.446 RESID 148 (T): CA 58.211 58.211 58.221 -0.011 RESID 148 (T): CB 69.535 69.535 70.468 -0.933 RESID 148 (T): H 6.912 6.912 8.235 -1.323 RESID 149 (P): HA 4.208 4.208 4.485 -0.277 RESID 149 (P): C 179.695 179.695 177.641 2.054 RESID 149 (P): CA 66.025 66.025 64.367 1.658 RESID 149 (P): CB 31.559 31.559 31.911 -0.352 RESID 150 (G): N 105.134 105.134 105.843 -0.709 RESID 150 (G): C 176.935 176.935 175.686 1.249 RESID 150 (G): CA 46.918 46.918 45.580 1.338 RESID 150 (G): H 8.405 8.405 7.596 0.809 RESID 151 (F): N 124.888 124.888 120.449 4.439 RESID 151 (F): HA 4.240 4.240 4.406 -0.166 RESID 151 (F): C 176.815 176.815 177.655 -0.840 RESID 151 (F): CA 61.221 61.221 60.622 0.599 RESID 151 (F): CB 40.348 40.348 40.190 0.158 RESID 151 (F): H 8.308 8.308 8.289 0.019 RESID 152 (L): N 112.498 112.498 118.299 -5.801 RESID 152 (L): HA 4.011 4.011 4.309 -0.298 RESID 152 (L): C 177.698 177.698 176.695 1.003 RESID 152 (L): CA 56.477 56.477 56.633 -0.156 RESID 152 (L): CB 41.368 41.368 41.487 -0.119 RESID 152 (L): H 7.641 7.641 8.044 -0.403 RESID 153 (Q): N 114.736 114.736 115.893 -1.157 RESID 153 (Q): HA 4.322 4.322 4.290 0.032 RESID 153 (Q): C 174.854 174.854 176.239 -1.385 RESID 153 (Q): CA 55.196 55.196 56.908 -1.712 RESID 153 (Q): CB 29.661 29.661 28.460 1.201 RESID 153 (Q): H 7.250 7.250 7.883 -0.633 RESID 154 (D): N 123.331 123.331 122.250 1.081 RESID 154 (D): HA 5.113 5.113 4.906 0.207 RESID 154 (D): C 174.343 174.343 176.329 -1.986 RESID 154 (D): CA 50.752 50.752 53.421 -2.669 RESID 154 (D): CB 43.223 43.223 41.749 1.474 RESID 154 (D): H 7.402 7.402 7.533 -0.131 RESID 155 (P): HA 4.105 4.105 4.521 -0.416 RESID 155 (P): C 179.251 179.251 178.643 0.608 RESID 155 (P): CA 65.219 65.219 65.662 -0.443 RESID 155 (P): CB 32.301 32.301 32.138 0.163 RESID 156 (W): N 120.289 120.289 121.387 -1.098 RESID 156 (W): HA 4.238 4.238 4.392 -0.154 RESID 156 (W): C 178.474 178.474 177.626 0.848 RESID 156 (W): CA 62.196 62.196 61.745 0.451 RESID 156 (W): CB 28.856 28.856 29.297 -0.441 RESID 156 (W): H 8.264 8.264 8.363 -0.099 RESID 157 (C): N 120.377 120.377 118.391 1.986 RESID 157 (C): HA 5.470 5.470 4.067 1.403 RESID 157 (C): C 176.357 176.357 176.828 -0.471 RESID 157 (C): CA 63.840 63.840 62.534 1.306 RESID 157 (C): CB 25.771 25.771 26.420 -0.649 RESID 157 (C): H 7.722 7.722 8.797 -1.075 RESID 158 (K): N 118.119 118.119 121.585 -3.466 RESID 158 (K): HA 3.566 3.566 4.030 -0.465 RESID 158 (K): C 178.199 178.199 177.741 0.458 RESID 158 (K): CA 60.366 60.366 58.474 1.892 RESID 158 (K): CB 31.575 31.575 31.518 0.057 RESID 158 (K): H 8.218 8.218 7.609 0.609 RESID 159 (Y): N 119.640 119.640 116.180 3.460 RESID 159 (Y): HA 4.029 4.029 4.214 -0.185 RESID 159 (Y): C 177.653 177.653 178.595 -0.942 RESID 159 (Y): CA 61.453 61.453 60.971 0.482 RESID 159 (Y): CB 37.566 37.566 38.569 -1.002 RESID 159 (Y): H 7.653 7.653 8.261 -0.608 RESID 160 (Q): N 117.679 117.679 118.665 -0.986 RESID 160 (Q): HA 3.365 3.365 3.955 -0.590 RESID 160 (Q): C 179.001 179.001 177.631 1.370 RESID 160 (Q): CA 57.662 57.662 57.961 -0.298 RESID 160 (Q): CB 27.700 27.700 29.036 -1.336 RESID 160 (Q): H 7.681 7.681 7.910 -0.229 RESID 161 (M): N 118.199 118.199 118.001 0.198 RESID 161 (M): HA 3.694 3.694 4.351 -0.657 RESID 161 (M): C 176.401 176.401 177.406 -1.005 RESID 161 (M): CA 59.216 59.216 57.358 1.858 RESID 161 (M): CB 33.409 33.409 32.230 1.179 RESID 161 (M): H 8.180 8.180 8.236 -0.056 RESID 162 (L): N 118.957 118.957 118.349 0.608 RESID 162 (L): HA 3.837 3.837 3.874 -0.037 RESID 162 (L): C 180.283 180.283 177.763 2.520 RESID 162 (L): CA 57.917 57.917 57.474 0.443 RESID 162 (L): CB 40.995 40.995 41.075 -0.080 RESID 162 (L): H 8.075 8.075 7.214 0.861 RESID 163 (Q): N 118.336 118.336 117.751 0.585 RESID 163 (Q): HA 3.705 3.705 4.084 -0.379 RESID 163 (Q): C 177.777 177.777 177.558 0.219 RESID 163 (Q): CA 58.413 58.413 58.197 0.216 RESID 163 (Q): CB 28.600 28.600 28.207 0.393 RESID 163 (Q): H 7.942 7.942 7.774 0.168 RESID 164 (A): N 119.959 119.959 120.874 -0.915 RESID 164 (A): HA 4.042 4.042 4.246 -0.204 RESID 164 (A): C 179.262 179.262 178.411 0.851 RESID 164 (A): CA 53.989 53.989 53.369 0.620 RESID 164 (A): CB 18.630 18.630 18.853 -0.223 RESID 164 (A): H 7.799 7.799 7.832 -0.033 RESID 165 (L): N 114.998 114.998 117.334 -2.336 RESID 165 (L): HA 4.236 4.236 3.963 0.273 RESID 165 (L): C 177.607 177.607 177.968 -0.361 RESID 165 (L): CA 55.779 55.779 57.086 -1.307 RESID 165 (L): CB 41.445 41.445 42.271 -0.826 RESID 165 (L): H 7.845 7.845 7.477 0.368 RESID 166 (T): N 111.635 111.635 109.995 1.640 RESID 166 (T): HA 4.257 4.257 4.438 -0.181 RESID 166 (T): C 174.392 174.392 175.783 -1.391 RESID 166 (T): CA 62.567 62.567 63.197 -0.630 RESID 166 (T): CB 69.866 69.866 70.012 -0.146 RESID 166 (T): H 7.411 7.411 8.055 -0.644 RESID 167 (E): N 122.576 122.576 123.832 -1.256 RESID 167 (E): HA 4.154 4.154 4.318 -0.164 RESID 167 (E): C 175.948 175.948 175.061 0.887 RESID 167 (E): CA 56.784 56.784 55.960 0.824 RESID 167 (E): CB 30.233 30.233 28.502 1.731 RESID 167 (E): H 7.887 7.887 8.062 -0.175 RESID 168 (A): N 125.918 125.918 123.328 2.590 RESID 168 (A): HA 4.504 4.504 4.797 -0.293 RESID 168 (A): C 175.126 175.126 176.176 -1.050 RESID 168 (A): CA 51.062 51.062 49.312 1.750 RESID 168 (A): CB 18.100 18.100 19.409 -1.309 RESID 168 (A): H 8.298 8.298 7.978 0.320 RESID 170 (G): CA 45.244 45.244 45.341 -0.097 RESID 171 (A): N 123.789 123.789 123.060 0.729 RESID 171 (A): HA 4.321 4.321 4.524 -0.203 RESID 171 (A): C 177.454 177.454 176.490 0.964 RESID 171 (A): CA 52.252 52.252 52.214 0.038 RESID 171 (A): CB 19.509 19.509 20.026 -0.517 RESID 171 (A): H 7.976 7.976 8.173 -0.197 RESID 172 (E): N 120.476 120.476 119.954 0.522 RESID 172 (E): HA 4.295 4.295 4.449 -0.154 RESID 172 (E): C 176.722 176.722 175.847 0.875 RESID 172 (E): CA 57.023 57.023 55.666 1.357 RESID 172 (E): CB 30.245 30.245 30.220 0.025 RESID 172 (E): H 8.496 8.496 8.278 0.218 RESID 173 (G): N 110.561 110.561 111.096 -0.535 RESID 173 (G): C 173.221 173.221 173.789 -0.568 RESID 173 (G): CA 45.197 45.197 44.624 0.573 RESID 173 (G): H 8.224 8.224 8.728 -0.504 RESID 174 (C): N 116.706 116.706 121.421 -4.715 RESID 174 (C): HA 4.447 4.447 4.735 -0.288 RESID 174 (C): C 173.522 173.522 174.725 -1.203 RESID 174 (C): CA 58.884 58.884 57.217 1.667 RESID 174 (C): CB 28.608 28.608 28.773 -0.165 RESID 174 (C): H 7.611 7.611 8.104 -0.493 RESID 175 (T): N 123.215 123.215 120.176 3.039 RESID 175 (T): HA 4.921 4.921 4.707 0.214 RESID 175 (T): C 173.513 173.513 174.427 -0.914 RESID 175 (T): CA 62.024 62.024 61.375 0.649 RESID 175 (T): CB 69.021 69.021 69.882 -0.860 RESID 175 (T): H 8.584 8.584 8.414 0.170 RESID 176 (I): N 127.792 127.792 114.423 13.369 RESID 176 (I): HA 4.448 4.448 4.802 -0.354 RESID 176 (I): C 172.845 172.845 173.894 -1.049 RESID 176 (I): CA 58.292 58.292 57.573 0.719 RESID 176 (I): CB 41.048 41.048 38.149 2.899 RESID 176 (I): H 9.262 9.262 7.844 1.418 RESID 177 (P): HA 4.563 4.563 4.751 -0.188 RESID 177 (P): C 173.505 173.505 175.721 -2.216 RESID 177 (P): CA 61.567 61.567 62.277 -0.710 RESID 177 (P): CB 31.603 31.603 31.731 -0.128 RESID 178 (L): N 129.143 129.143 127.326 1.817 RESID 178 (L): HA 4.905 4.905 4.567 0.338 RESID 178 (L): C 173.590 173.590 174.960 -1.370 RESID 178 (L): CA 53.464 53.464 53.416 0.048 RESID 178 (L): CB 43.936 43.936 43.620 0.316 RESID 178 (L): H 8.946 8.946 8.214 0.732 RESID 179 (L): N 127.853 127.853 127.605 0.248 RESID 179 (L): HA 4.721 4.721 4.596 0.125 RESID 179 (L): C 176.082 176.082 175.519 0.563 RESID 179 (L): CA 53.465 53.465 54.106 -0.641 RESID 179 (L): CB 40.973 40.973 45.008 -4.035 RESID 179 (L): H 8.664 8.664 8.157 0.507 RESID 180 (S): N 118.766 118.766 118.587 0.179 RESID 180 (S): C 173.905 173.905 174.410 -0.505 RESID 180 (S): CA 56.727 56.727 56.635 0.093 RESID 180 (S): CB 64.086 64.086 65.596 -1.510 RESID 180 (S): H 8.430 8.430 8.312 0.118 RESID 181 (G): C 173.975 173.975 173.892 0.083 RESID 181 (G): CA 46.084 46.084 45.696 0.388 RESID 182 (L): N 118.541 118.541 120.257 -1.716 RESID 182 (L): HA 4.531 4.531 4.554 -0.023 RESID 182 (L): C 176.673 176.673 176.418 0.255 RESID 182 (L): CA 53.432 53.432 54.253 -0.821 RESID 182 (L): CB 45.065 45.065 40.538 4.527 RESID 182 (L): H 7.555 7.555 8.117 -0.562 RESID 185 (A): HA 3.977 3.977 4.365 -0.388 RESID 185 (A): C 177.699 177.699 176.707 0.992 RESID 185 (A): CA 53.599 53.599 51.922 1.677 RESID 185 (A): CB 18.299 18.299 17.611 0.688 RESID 186 (A): N 119.520 119.520 122.759 -3.239 RESID 186 (A): HA 4.305 4.305 4.244 0.061 RESID 186 (A): C 176.907 176.907 176.705 0.202 RESID 186 (A): CA 51.046 51.046 53.571 -2.525 RESID 186 (A): CB 19.892 19.892 20.141 -0.249 RESID 186 (A): H 7.671 7.671 7.786 -0.115 RESID 187 (Y): N 120.874 120.874 113.909 6.965 RESID 187 (Y): HA 4.247 4.247 5.011 -0.764 RESID 187 (Y): C 174.557 174.557 173.270 1.287 RESID 187 (Y): CA 54.891 54.891 53.235 1.656 RESID 187 (Y): CB 35.746 35.746 38.269 -2.523 RESID 187 (Y): H 7.379 7.379 7.597 -0.218 RESID 189 (P): HA 4.131 4.131 4.246 -0.115 RESID 189 (P): C 178.528 178.528 178.359 0.169 RESID 189 (P): CA 64.545 64.545 64.953 -0.408 RESID 189 (P): CB 31.717 31.717 32.036 -0.319 RESID 190 (E): N 118.023 118.023 118.325 -0.302 RESID 190 (E): HA 3.882 3.882 4.127 -0.245 RESID 190 (E): C 177.232 177.232 177.835 -0.603 RESID 190 (E): CA 59.673 59.673 58.608 1.065 RESID 190 (E): CB 28.524 28.524 28.992 -0.468 RESID 190 (E): H 9.758 9.758 8.739 1.019 RESID 191 (L): N 115.896 115.896 120.010 -4.114 RESID 191 (L): HA 4.100 4.100 4.440 -0.340 RESID 191 (L): CA 55.026 55.026 53.773 1.253 RESID 191 (L): CB 41.311 41.311 40.326 0.985 RESID 191 (L): H 7.354 7.354 7.500 -0.146 RESID 197 (V): CB 27.462 27.462 30.402 -2.940 RESID 198 (D): HA 4.646 4.646 4.741 -0.095 RESID 198 (D): C 176.459 176.459 176.292 0.167 RESID 198 (D): CA 53.739 53.739 53.145 0.594 RESID 198 (D): CB 41.627 41.627 43.764 -2.137 RESID 199 (G): N 115.611 115.611 109.467 6.144 RESID 199 (G): C 174.025 174.025 173.162 0.863 RESID 199 (G): CA 46.239 46.239 44.766 1.473 RESID 199 (G): H 8.716 8.716 8.447 0.269 RESID 200 (R): N 118.896 118.896 119.822 -0.926 RESID 200 (R): C 176.960 176.960 175.928 1.032 RESID 200 (R): CA 56.513 56.513 55.314 1.199 RESID 200 (R): CB 30.551 30.551 31.045 -0.494 RESID 200 (R): H 7.932 7.932 7.809 0.123 RESID 203 (D): HA 5.018 5.018 4.473 0.545 RESID 203 (D): C 178.018 178.018 177.193 0.825 RESID 203 (D): CA 52.661 52.661 54.687 -2.026 RESID 203 (D): CB 40.582 40.582 40.967 -0.385 RESID 204 (G): N 108.943 108.943 106.893 2.050 RESID 204 (G): C 174.311 174.311 175.082 -0.771 RESID 204 (G): CA 46.221 46.221 44.967 1.254 RESID 204 (G): H 7.933 7.933 7.654 0.279 RESID 205 (G): N 103.691 103.691 105.993 -2.302 RESID 205 (G): C 174.783 174.783 174.709 0.074 RESID 205 (G): CA 44.981 44.981 46.116 -1.135 RESID 205 (G): H 7.590 7.590 8.291 -0.701 RESID 206 (F): N 120.850 120.850 120.369 0.481 RESID 206 (F): C 177.316 177.316 177.059 0.257 RESID 206 (F): CA 59.111 59.111 59.417 -0.306 RESID 206 (F): CB 34.454 34.454 39.928 -5.474 RESID 206 (F): H 7.433 7.433 7.640 -0.207 RESID 207 (R): HA 4.271 4.271 3.795 0.476 RESID 207 (R): CA 60.279 60.279 58.106 2.173 RESID 207 (R): CB 29.384 29.384 29.720 -0.336 RESID 208 (Q): N 118.275 118.275 118.691 -0.416 RESID 208 (Q): HA 4.036 4.036 4.231 -0.195 RESID 208 (Q): C 180.004 180.004 177.862 2.142 RESID 208 (Q): CA 59.330 59.330 58.752 0.578 RESID 208 (Q): CB 29.516 29.516 28.081 1.435 RESID 208 (Q): H 8.320 8.320 7.950 0.370 RESID 209 (V): N 121.258 121.258 119.154 2.104 RESID 209 (V): HA 3.528 3.528 3.458 0.070 RESID 209 (V): C 176.536 176.536 177.490 -0.954 RESID 209 (V): CA 67.469 67.469 66.541 0.928 RESID 209 (V): CB 31.019 31.019 31.463 -0.444 RESID 209 (V): H 8.269 8.269 7.401 0.868 RESID 210 (K): N 120.470 120.470 118.960 1.510 RESID 210 (K): HA 3.503 3.503 3.965 -0.462 RESID 210 (K): C 178.066 178.066 178.697 -0.631 RESID 210 (K): CA 61.018 61.018 59.021 1.997 RESID 210 (K): CB 32.018 32.018 32.044 -0.026 RESID 210 (K): H 8.227 8.227 7.492 0.735 RESID 211 (E): N 117.072 117.072 119.472 -2.400 RESID 211 (E): HA 3.892 3.892 4.060 -0.168 RESID 211 (E): C 178.952 178.952 178.680 0.272 RESID 211 (E): CA 59.375 59.375 58.910 0.465 RESID 211 (E): CB 29.266 29.266 29.223 0.043 RESID 211 (E): H 8.661 8.661 7.468 1.193 RESID 212 (A): N 123.215 123.215 121.941 1.274 RESID 212 (A): HA 4.007 4.007 4.087 -0.080 RESID 212 (A): C 180.717 180.717 179.063 1.654 RESID 212 (A): CA 55.289 55.289 55.094 0.195 RESID 212 (A): CB 18.026 18.026 18.463 -0.438 RESID 212 (A): H 8.037 8.037 7.933 0.104 RESID 213 (V): N 121.109 121.109 116.293 4.816 RESID 213 (V): HA 3.755 3.755 4.047 -0.292 RESID 213 (V): C 178.113 178.113 176.964 1.149 RESID 213 (V): CA 65.937 65.937 63.636 2.301 RESID 213 (V): CB 31.543 31.543 32.637 -1.094 RESID 213 (V): H 8.302 8.302 7.306 0.996 RESID 214 (M): N 117.106 117.106 119.114 -2.008 RESID 214 (M): HA 4.050 4.050 4.298 -0.248 RESID 214 (M): C 179.115 179.115 178.588 0.527 RESID 214 (M): CA 58.016 58.016 57.992 0.024 RESID 214 (M): CB 30.286 30.286 32.128 -1.842 RESID 214 (M): H 8.374 8.374 7.496 0.878 RESID 215 (R): N 119.366 119.366 119.460 -0.094 RESID 215 (R): HA 3.925 3.925 4.025 -0.100 RESID 215 (R): C 178.995 178.995 178.762 0.233 RESID 215 (R): CA 59.685 59.685 59.174 0.511 RESID 215 (R): CB 29.673 29.673 29.147 0.526 RESID 215 (R): H 8.214 8.214 8.681 -0.467 RESID 216 (Y): N 119.622 119.622 121.760 -2.138 RESID 216 (Y): HA 4.113 4.113 4.344 -0.231 RESID 216 (Y): C 179.316 179.316 176.347 2.969 RESID 216 (Y): CA 62.067 62.067 60.302 1.765 RESID 216 (Y): CB 38.004 38.004 38.154 -0.150 RESID 216 (Y): H 7.561 7.561 8.006 -0.445 RESID 217 (L): N 119.966 119.966 119.176 0.790 RESID 217 (L): HA 3.486 3.486 3.489 -0.003 RESID 217 (L): C 179.705 179.705 178.886 0.819 RESID 217 (L): CA 57.590 57.590 57.311 0.279 RESID 217 (L): CB 40.983 40.983 41.221 -0.238 RESID 217 (L): H 8.656 8.656 7.941 0.715 RESID 218 (Q): N 117.026 117.026 117.944 -0.918 RESID 218 (Q): HA 3.985 3.985 3.943 0.042 RESID 218 (Q): C 177.092 177.092 178.376 -1.284 RESID 218 (Q): CA 57.702 57.702 58.158 -0.456 RESID 218 (Q): CB 28.273 28.273 27.748 0.524 RESID 218 (Q): H 7.808 7.808 7.589 0.219 RESID 219 (T): N 109.130 109.130 113.513 -4.383 RESID 219 (T): HA 4.180 4.180 4.090 0.090 RESID 219 (T): C 174.675 174.675 175.093 -0.418 RESID 219 (T): CA 62.634 62.634 64.313 -1.679 RESID 219 (T): CB 69.779 69.779 68.611 1.168 RESID 219 (T): H 7.553 7.553 7.532 0.021 RESID 220 (L): N 121.510 121.510 123.407 -1.897 RESID 220 (L): HA 4.133 4.133 4.540 -0.407 RESID 220 (L): C 176.562 176.562 176.334 0.228 RESID 220 (L): CA 54.529 54.529 53.856 0.673 RESID 220 (L): CB 41.418 41.418 40.515 0.903 RESID 220 (L): H 6.886 6.886 7.837 -0.951 N HA C CA CB H RESID 83 (S): -1.442 -0.266 -1.119 0.909 -0.084 -0.796 RESID 84 (K): -3.511 ----- 0.449 -1.354 2.733 -0.638 RESID 85 (D): 1.691 ----- ----- ----- ----- -0.077 RESID 86 (Y): -6.505 -0.190 ----- -0.989 0.966 0.035 RESID 87 (D): -3.559 0.326 0.729 2.725 0.358 0.154 RESID 88 (V): -1.413 0.040 -1.167 -0.426 0.262 0.600 RESID 89 (C): 1.303 -0.116 1.746 0.139 -1.377 -0.036 RESID 90 (V): 0.263 0.158 -0.802 0.726 0.476 0.938 RESID 91 (C): 0.307 0.254 -0.443 0.453 0.334 0.853 RESID 92 (H): -0.030 0.662 0.424 -0.509 3.311 0.702 RESID 93 (S): 4.785 ----- ----- 1.877 0.861 2.090 RESID 94 (E): ----- 0.128 0.717 2.069 0.100 ----- RESID 95 (E): -2.160 0.187 -0.128 -0.183 1.165 1.125 RESID 96 (D): -0.123 0.181 -2.290 0.096 1.890 -0.054 RESID 97 (L): 0.187 -0.893 -0.810 0.487 0.602 -0.385 RESID 98 (V): -1.554 -0.554 -0.275 1.773 -0.018 0.336 RESID 99 (A): -0.319 0.133 0.262 -0.132 0.314 0.128 RESID 100 (A): -1.480 0.566 0.088 -0.034 0.830 -0.003 RESID 101 (Q): 0.979 -0.203 1.673 -0.083 -0.275 0.738 RESID 102 (D): 2.619 0.040 1.506 0.746 -1.099 1.137 RESID 103 (L): 3.887 -1.127 -0.034 0.294 -2.890 0.671 RESID 104 (V): 1.835 -0.501 0.121 2.371 -0.269 0.206 RESID 105 (S): -1.092 -0.041 2.002 1.314 0.040 0.398 RESID 106 (Y): 4.201 -0.147 0.109 -0.654 0.351 0.870 RESID 107 (L): 1.315 -0.490 0.080 -0.036 -0.640 0.916 RESID 108 (E): -0.667 0.404 1.013 0.502 0.232 -0.032 RESID 109 (G): -1.347 ----- 1.157 0.462 ----- 0.279 RESID 111 (T): ----- -0.394 ----- 1.428 0.424 ----- RESID 112 (A): ----- 0.036 -0.692 0.158 -0.172 ----- RESID 113 (S): 2.630 0.005 1.309 -0.057 0.377 -0.212 RESID 114 (L): -1.675 -0.520 -0.225 -0.407 -2.022 -1.042 RESID 115 (R): -0.532 0.289 1.781 -0.622 -1.696 1.055 RESID 116 (A): 5.016 1.187 -2.228 -0.589 3.602 1.492 RESID 117 (F): -3.009 -0.265 -1.821 -0.286 0.201 -0.450 RESID 118 (L): 0.407 ----- -1.127 -0.988 -2.587 -0.294 RESID 119 (Q): ----- ----- ----- 2.054 ----- ----- RESID 120 (L): 4.589 -0.240 -0.896 -0.857 -0.459 0.500 RESID 121 (R): 0.474 -0.868 0.288 -0.845 -1.300 -0.518 RESID 122 (D): 2.928 -0.235 ----- 0.461 -1.851 -1.059 RESID 123 (A): -1.545 0.113 0.121 -0.668 1.047 -0.156 RESID 124 (T): -1.582 -0.088 -0.654 1.561 -0.207 0.507 RESID 128 (A): ----- -0.660 1.078 0.517 0.172 ----- RESID 129 (I): -0.288 -0.341 2.331 1.130 -1.696 0.280 RESID 130 (V): 1.206 0.324 0.505 -1.238 0.575 -0.070 RESID 136 (A): ----- 0.018 ----- 0.188 0.139 ----- RESID 137 (L): 3.588 ----- ----- ----- 0.509 0.575 RESID 139 (S): ----- -0.063 -0.129 0.187 1.037 ----- RESID 140 (S): -2.118 0.665 -0.094 0.026 1.353 -0.107 RESID 141 (H): 1.715 -0.170 0.532 2.877 1.716 -0.752 RESID 142 (C): -4.718 0.848 1.782 -2.500 1.569 -0.209 RESID 143 (R): -0.773 0.210 -0.190 -0.050 -1.154 0.767 RESID 144 (V): 0.377 0.713 1.070 -2.133 2.263 0.645 RESID 145 (L): -5.162 -0.322 -1.643 0.311 -0.594 -0.308 RESID 146 (L): 5.082 -0.240 -2.521 -0.387 -1.477 0.249 RESID 147 (I): 10.628 -1.629 -2.182 3.409 -5.800 0.973 RESID 148 (T): 8.725 ----- 0.446 -0.011 -0.933 -1.323 RESID 149 (P): ----- -0.277 2.054 1.658 -0.352 ----- RESID 150 (G): -0.709 ----- 1.249 1.338 ----- 0.809 RESID 151 (F): 4.439 -0.166 -0.840 0.599 0.158 0.019 RESID 152 (L): -5.801 -0.298 1.003 -0.156 -0.119 -0.403 RESID 153 (Q): -1.157 0.032 -1.385 -1.712 1.201 -0.633 RESID 154 (D): 1.081 0.207 -1.986 -2.669 1.474 -0.131 RESID 155 (P): ----- -0.416 0.608 -0.443 0.163 ----- RESID 156 (W): -1.098 -0.154 0.848 0.451 -0.441 -0.099 RESID 157 (C): 1.986 1.403 -0.471 1.306 -0.649 -1.075 RESID 158 (K): -3.466 -0.465 0.458 1.892 0.057 0.609 RESID 159 (Y): 3.460 -0.185 -0.942 0.482 -1.002 -0.608 RESID 160 (Q): -0.986 -0.590 1.370 -0.298 -1.336 -0.229 RESID 161 (M): 0.198 -0.657 -1.005 1.858 1.179 -0.056 RESID 162 (L): 0.608 -0.037 2.520 0.443 -0.080 0.861 RESID 163 (Q): 0.585 -0.379 0.219 0.216 0.393 0.168 RESID 164 (A): -0.915 -0.204 0.851 0.620 -0.223 -0.033 RESID 165 (L): -2.336 0.273 -0.361 -1.307 -0.826 0.368 RESID 166 (T): 1.640 -0.181 -1.391 -0.630 -0.146 -0.644 RESID 167 (E): -1.256 -0.164 0.887 0.824 1.731 -0.175 RESID 168 (A): 2.590 -0.293 -1.050 1.750 -1.309 0.320 RESID 170 (G): ----- ----- ----- -0.097 ----- ----- RESID 171 (A): 0.729 -0.203 0.964 0.038 -0.517 -0.197 RESID 172 (E): 0.522 -0.154 0.875 1.357 0.025 0.218 RESID 173 (G): -0.535 ----- -0.568 0.573 ----- -0.504 RESID 174 (C): -4.715 -0.288 -1.203 1.667 -0.165 -0.493 RESID 175 (T): 3.039 0.214 -0.914 0.649 -0.860 0.170 RESID 176 (I): 13.369 -0.354 -1.049 0.719 2.899 1.418 RESID 177 (P): ----- -0.188 -2.216 -0.710 -0.128 ----- RESID 178 (L): 1.817 0.338 -1.370 0.048 0.316 0.732 RESID 179 (L): 0.248 0.125 0.563 -0.641 -4.035 0.507 RESID 180 (S): 0.179 ----- -0.505 0.093 -1.510 0.118 RESID 181 (G): ----- ----- 0.083 0.388 ----- ----- RESID 182 (L): -1.716 -0.023 0.255 -0.821 4.527 -0.562 RESID 185 (A): ----- -0.388 0.992 1.677 0.688 ----- RESID 186 (A): -3.239 0.061 0.202 -2.525 -0.249 -0.115 RESID 187 (Y): 6.965 -0.764 1.287 1.656 -2.523 -0.218 RESID 189 (P): ----- -0.115 0.169 -0.408 -0.319 ----- RESID 190 (E): -0.302 -0.245 -0.603 1.065 -0.468 1.019 RESID 191 (L): -4.114 -0.340 ----- 1.253 0.985 -0.146 RESID 197 (V): ----- ----- ----- ----- -2.940 ----- RESID 198 (D): ----- -0.095 0.167 0.594 -2.137 ----- RESID 199 (G): 6.144 ----- 0.863 1.473 ----- 0.269 RESID 200 (R): -0.926 ----- 1.032 1.199 -0.494 0.123 RESID 203 (D): ----- 0.545 0.825 -2.026 -0.385 ----- RESID 204 (G): 2.050 ----- -0.771 1.254 ----- 0.279 RESID 205 (G): -2.302 ----- 0.074 -1.135 ----- -0.701 RESID 206 (F): 0.481 ----- 0.257 -0.306 -5.474 -0.207 RESID 207 (R): ----- 0.476 ----- 2.173 -0.336 ----- RESID 208 (Q): -0.416 -0.195 2.142 0.578 1.435 0.370 RESID 209 (V): 2.104 0.070 -0.954 0.928 -0.444 0.868 RESID 210 (K): 1.510 -0.462 -0.631 1.997 -0.026 0.735 RESID 211 (E): -2.400 -0.168 0.272 0.465 0.043 1.193 RESID 212 (A): 1.274 -0.080 1.654 0.195 -0.438 0.104 RESID 213 (V): 4.816 -0.292 1.149 2.301 -1.094 0.996 RESID 214 (M): -2.008 -0.248 0.527 0.024 -1.842 0.878 RESID 215 (R): -0.094 -0.100 0.233 0.511 0.526 -0.467 RESID 216 (Y): -2.138 -0.231 2.969 1.765 -0.150 -0.445 RESID 217 (L): 0.790 -0.003 0.819 0.279 -0.238 0.715 RESID 218 (Q): -0.918 0.042 -1.284 -0.456 0.524 0.219 RESID 219 (T): -4.383 0.090 -0.418 -1.679 1.168 0.021 RESID 220 (L): -1.897 -0.407 0.228 0.673 0.903 -0.951 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 99 Average Difference: -0.373 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 115 Average Difference: 0.072 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 106 Average Difference: -0.096 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 115 Average Difference: -0.327 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 108 Average Difference: 0.129 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 99 Average Difference: -0.159 +/- 0.634 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.175 -0.372 RESID 82 (W): C 175.458 175.458 175.911 -0.453 RESID 82 (W): CA 55.726 55.726 56.173 -0.447 RESID 82 (W): CB 28.292 28.292 29.520 -1.228 RESID 83 (S): N 115.142 115.142 116.478 -1.336 RESID 83 (S): HA 4.341 4.341 4.535 -0.194 RESID 83 (S): C 173.515 173.515 174.664 -1.149 RESID 83 (S): CA 60.090 60.090 58.802 1.288 RESID 83 (S): CB 63.720 63.720 63.435 0.285 RESID 83 (S): H 7.703 7.703 8.385 -0.682 RESID 84 (K): N 117.459 117.459 120.652 -3.193 RESID 84 (K): C 175.682 175.682 175.927 -0.245 RESID 84 (K): CA 54.556 54.556 55.240 -0.684 RESID 84 (K): CB 35.909 35.909 34.020 1.889 RESID 84 (K): H 7.051 7.051 7.624 -0.573 RESID 85 (D): N 120.354 120.354 120.312 0.042 RESID 85 (D): H 8.430 8.430 8.678 -0.248 RESID 86 (Y): N 111.899 111.899 117.161 -5.262 RESID 86 (Y): HA 4.625 4.625 4.793 -0.168 RESID 86 (Y): CA 56.601 56.601 57.948 -1.347 RESID 86 (Y): CB 41.643 41.643 40.013 1.630 RESID 86 (Y): H 7.789 7.789 7.783 0.006 RESID 87 (D): N 118.283 118.283 122.063 -3.780 RESID 87 (D): HA 5.108 5.108 5.036 0.072 RESID 87 (D): C 176.004 176.004 175.125 0.879 RESID 87 (D): CA 57.287 57.287 55.368 1.919 RESID 87 (D): CB 44.463 44.463 44.217 0.246 RESID 87 (D): H 9.478 9.478 9.444 0.034 RESID 88 (V): N 116.247 116.247 117.002 -0.755 RESID 88 (V): HA 4.794 4.794 4.959 -0.165 RESID 88 (V): C 172.171 172.171 173.418 -1.247 RESID 88 (V): CA 60.265 60.265 60.510 -0.245 RESID 88 (V): CB 36.044 36.044 35.898 0.145 RESID 88 (V): H 8.396 8.396 7.732 0.664 RESID 89 (C): N 125.782 125.782 124.640 1.142 RESID 89 (C): HA 4.498 4.498 4.691 -0.193 RESID 89 (C): C 174.512 174.512 172.554 1.958 RESID 89 (C): CA 55.754 55.754 55.653 0.101 RESID 89 (C): CB 28.721 28.721 30.299 -1.578 RESID 89 (C): H 8.214 8.214 8.198 0.016 RESID 90 (V): N 129.031 129.031 127.229 1.802 RESID 90 (V): HA 4.535 4.535 4.660 -0.125 RESID 90 (V): C 173.477 173.477 174.335 -0.858 RESID 90 (V): CA 61.937 61.937 60.355 1.582 RESID 90 (V): CB 32.952 32.952 33.016 -0.064 RESID 90 (V): H 8.779 8.779 8.444 0.335 RESID 91 (C): N 130.380 130.380 130.632 -0.252 RESID 91 (C): HA 4.950 4.950 4.640 0.310 RESID 91 (C): C 172.763 172.763 173.434 -0.671 RESID 91 (C): CA 58.151 58.151 58.196 -0.045 RESID 91 (C): CB 28.404 28.404 26.780 1.624 RESID 91 (C): H 9.138 9.138 8.658 0.480 RESID 92 (H): N 125.262 125.262 124.782 0.480 RESID 92 (H): HA 5.514 5.514 4.943 0.571 RESID 92 (H): C 173.125 173.125 172.993 0.132 RESID 92 (H): CA 53.678 53.678 54.293 -0.615 RESID 92 (H): CB 34.880 34.880 31.159 3.721 RESID 92 (H): H 8.985 8.985 8.242 0.743 RESID 93 (S): N 118.636 118.636 114.309 4.327 RESID 93 (S): CA 58.312 58.312 57.162 1.150 RESID 93 (S): CB 64.958 64.958 63.996 0.962 RESID 93 (S): H 10.453 10.453 8.823 1.630 RESID 94 (E): HA 4.025 4.025 3.967 0.058 RESID 94 (E): C 178.683 178.683 177.686 0.997 RESID 94 (E): CA 60.451 60.451 58.359 2.092 RESID 94 (E): CB 29.496 29.496 29.144 0.352 RESID 95 (E): N 117.324 117.324 119.782 -2.458 RESID 95 (E): HA 4.230 4.230 4.126 0.104 RESID 95 (E): C 176.950 176.950 176.600 0.350 RESID 95 (E): CA 57.986 57.986 57.852 0.133 RESID 95 (E): CB 30.724 30.724 29.354 1.370 RESID 95 (E): H 8.485 8.485 7.733 0.752 RESID 96 (D): N 118.103 118.103 118.519 -0.416 RESID 96 (D): HA 5.171 5.171 4.949 0.222 RESID 96 (D): C 174.269 174.269 176.804 -2.535 RESID 96 (D): CA 53.375 53.375 53.693 -0.318 RESID 96 (D): CB 43.093 43.093 41.985 1.108 RESID 96 (D): H 7.511 7.511 7.576 -0.065 RESID 97 (L): N 120.251 120.251 120.133 0.118 RESID 97 (L): HA 3.484 3.484 4.383 -0.899 RESID 97 (L): C 176.892 176.892 177.894 -1.002 RESID 97 (L): CA 59.118 59.118 58.802 0.316 RESID 97 (L): CB 42.247 42.247 41.350 0.897 RESID 97 (L): H 7.115 7.115 7.269 -0.154 RESID 98 (V): N 117.053 117.053 117.920 -0.867 RESID 98 (V): HA 3.561 3.561 4.131 -0.570 RESID 98 (V): C 177.735 177.735 178.064 -0.329 RESID 98 (V): CA 67.042 67.042 63.853 3.189 RESID 98 (V): CB 30.891 30.891 30.338 0.553 RESID 98 (V): H 8.289 8.289 7.914 0.375 RESID 99 (A): N 122.277 122.277 122.812 -0.535 RESID 99 (A): HA 4.212 4.212 4.128 0.084 RESID 99 (A): C 179.621 179.621 179.392 0.229 RESID 99 (A): CA 55.002 55.002 55.115 -0.113 RESID 99 (A): CB 18.320 18.320 18.143 0.177 RESID 99 (A): H 7.724 7.724 7.722 0.002 RESID 100 (A): N 119.565 119.565 120.777 -1.212 RESID 100 (A): HA 4.237 4.237 3.814 0.423 RESID 100 (A): C 179.256 179.256 179.500 -0.244 RESID 100 (A): CA 55.235 55.235 55.023 0.213 RESID 100 (A): CB 18.565 18.565 17.736 0.829 RESID 100 (A): H 8.033 8.033 8.306 -0.273 RESID 101 (Q): N 118.001 118.001 117.606 0.395 RESID 101 (Q): HA 3.770 3.770 3.977 -0.207 RESID 101 (Q): C 179.423 179.423 177.805 1.618 RESID 101 (Q): CA 58.715 58.715 58.727 -0.012 RESID 101 (Q): CB 28.058 28.058 28.235 -0.176 RESID 101 (Q): H 8.662 8.662 7.851 0.811 RESID 102 (D): N 122.430 122.430 120.453 1.977 RESID 102 (D): HA 4.425 4.425 4.429 -0.004 RESID 102 (D): C 179.197 179.197 178.468 0.729 RESID 102 (D): CA 57.397 57.397 56.951 0.446 RESID 102 (D): CB 39.585 39.585 41.097 -1.512 RESID 102 (D): H 8.732 8.732 7.764 0.968 RESID 103 (L): N 124.170 124.170 119.964 4.206 RESID 103 (L): HA 3.303 3.303 4.333 -1.030 RESID 103 (L): C 178.120 178.120 179.074 -0.954 RESID 103 (L): CA 57.766 57.766 57.363 0.403 RESID 103 (L): CB 39.593 39.593 42.018 -2.425 RESID 103 (L): H 8.131 8.131 7.535 0.596 RESID 104 (V): N 120.291 120.291 119.125 1.166 RESID 104 (V): HA 3.141 3.141 3.648 -0.507 RESID 104 (V): C 177.461 177.461 177.573 -0.112 RESID 104 (V): CA 68.307 68.307 66.011 2.296 RESID 104 (V): CB 31.147 31.147 31.682 -0.535 RESID 104 (V): H 8.093 8.093 7.630 0.463 RESID 105 (S): N 114.019 114.019 115.532 -1.513 RESID 105 (S): HA 4.247 4.247 4.097 0.150 RESID 105 (S): C 177.401 177.401 176.334 1.067 RESID 105 (S): CA 61.824 61.824 61.814 0.010 RESID 105 (S): CB 62.704 62.704 62.898 -0.194 RESID 105 (S): H 8.473 8.473 8.224 0.249 RESID 106 (Y): N 123.457 123.457 119.755 3.702 RESID 106 (Y): HA 4.110 4.110 4.240 -0.130 RESID 106 (Y): C 178.447 178.447 178.135 0.312 RESID 106 (Y): CA 60.894 60.894 61.757 -0.863 RESID 106 (Y): CB 38.912 38.912 38.215 0.697 RESID 106 (Y): H 8.301 8.301 7.470 0.831 RESID 107 (L): N 119.240 119.240 119.378 -0.138 RESID 107 (L): HA 3.705 3.705 4.323 -0.618 RESID 107 (L): C 179.123 179.123 179.647 -0.524 RESID 107 (L): CA 57.949 57.949 56.002 1.947 RESID 107 (L): CB 40.696 40.696 40.480 0.216 RESID 107 (L): H 8.547 8.547 7.711 0.836 RESID 108 (E): N 119.005 119.005 118.170 0.835 RESID 108 (E): HA 4.585 4.585 4.362 0.223 RESID 108 (E): C 178.348 178.348 178.114 0.234 RESID 108 (E): CA 58.654 58.654 59.101 -0.447 RESID 108 (E): CB 30.190 30.190 29.780 0.410 RESID 108 (E): H 8.576 8.576 8.323 0.253 RESID 109 (G): N 105.353 105.353 106.572 -1.219 RESID 109 (G): C 174.390 174.390 173.433 0.957 RESID 109 (G): CA 45.229 45.229 44.505 0.724 RESID 109 (G): H 7.726 7.726 7.548 0.178 RESID 111 (T): HA 4.114 4.114 4.065 0.049 RESID 111 (T): CA 64.024 64.024 65.049 -1.026 RESID 111 (T): CB 68.900 68.900 68.751 0.149 RESID 112 (A): HA 4.294 4.294 4.079 0.215 RESID 112 (A): C 176.614 176.614 177.671 -1.057 RESID 112 (A): CA 52.678 52.678 54.056 -1.378 RESID 112 (A): CB 18.862 18.862 18.796 0.066 RESID 113 (S): N 113.402 113.402 111.215 2.187 RESID 113 (S): HA 4.073 4.073 4.315 -0.242 RESID 113 (S): C 174.486 174.486 173.585 0.901 RESID 113 (S): CA 58.596 58.596 59.058 -0.462 RESID 113 (S): CB 62.203 62.203 61.443 0.760 RESID 113 (S): H 8.107 8.107 7.985 0.122 RESID 114 (L): N 119.004 119.004 119.377 -0.373 RESID 114 (L): HA 4.115 4.115 4.726 -0.611 RESID 114 (L): C 175.657 175.657 175.601 0.056 RESID 114 (L): CA 54.419 54.419 54.374 0.045 RESID 114 (L): CB 43.183 43.183 44.989 -1.806 RESID 114 (L): H 7.184 7.184 7.400 -0.216 RESID 115 (R): N 122.105 122.105 120.711 1.394 RESID 115 (R): HA 4.898 4.898 4.610 0.288 RESID 115 (R): C 176.534 176.534 174.413 2.121 RESID 115 (R): CA 54.453 54.453 55.093 -0.640 RESID 115 (R): CB 29.988 29.988 31.286 -1.298 RESID 115 (R): H 9.724 9.724 8.839 0.885 RESID 116 (A): N 131.894 131.894 127.835 4.059 RESID 116 (A): HA 6.227 6.227 5.288 0.939 RESID 116 (A): C 174.376 174.376 176.507 -2.131 RESID 116 (A): CA 50.044 50.044 50.347 -0.303 RESID 116 (A): CB 24.421 24.421 20.947 3.474 RESID 116 (A): H 9.955 9.955 8.343 1.612 RESID 117 (F): N 116.116 116.116 117.633 -1.517 RESID 117 (F): HA 4.766 4.766 4.998 -0.232 RESID 117 (F): C 172.358 172.358 173.017 -0.659 RESID 117 (F): CA 55.508 55.508 56.027 -0.519 RESID 117 (F): CB 41.139 41.139 41.512 -0.373 RESID 117 (F): H 8.078 8.078 8.558 -0.480 RESID 118 (L): N 120.827 120.827 115.099 5.728 RESID 118 (L): C 175.450 175.450 175.815 -0.365 RESID 118 (L): CA 53.237 53.237 53.843 -0.606 RESID 118 (L): CB 40.511 40.511 44.966 -4.455 RESID 118 (L): H 8.249 8.249 8.315 -0.066 RESID 119 (Q): CA 57.033 57.033 54.801 2.232 RESID 120 (L): N 129.555 129.555 124.067 5.488 RESID 120 (L): HA 4.252 4.252 4.446 -0.194 RESID 120 (L): C 176.783 176.783 177.875 -1.092 RESID 120 (L): CA 54.391 54.391 55.014 -0.623 RESID 120 (L): CB 42.611 42.611 42.893 -0.282 RESID 120 (L): H 8.887 8.887 8.480 0.407 RESID 121 (R): N 122.844 122.844 123.554 -0.710 RESID 121 (R): HA 3.447 3.447 4.225 -0.778 RESID 121 (R): C 175.707 175.707 175.162 0.545 RESID 121 (R): CA 55.792 55.792 56.292 -0.500 RESID 121 (R): CB 29.488 29.488 30.800 -1.312 RESID 121 (R): H 8.189 8.189 8.535 -0.346 RESID 122 (D): N 121.253 121.253 119.465 1.788 RESID 122 (D): HA 4.420 4.420 4.892 -0.472 RESID 122 (D): CA 53.749 53.749 53.535 0.214 RESID 122 (D): CB 41.493 41.493 42.888 -1.395 RESID 122 (D): H 7.347 7.347 8.420 -1.073 RESID 123 (A): N 124.178 124.178 124.525 -0.347 RESID 123 (A): HA 4.295 4.295 4.234 0.061 RESID 123 (A): C 177.581 177.581 178.021 -0.440 RESID 123 (A): CA 52.257 52.257 51.780 0.477 RESID 123 (A): CB 19.436 19.436 19.279 0.157 RESID 123 (A): H 8.132 8.132 8.063 0.069 RESID 124 (T): N 115.749 115.749 116.688 -0.939 RESID 124 (T): HA 4.458 4.458 4.388 0.070 RESID 124 (T): C 173.228 173.228 174.328 -1.100 RESID 124 (T): CA 60.060 60.060 60.495 -0.435 RESID 124 (T): CB 69.431 69.431 68.712 0.719 RESID 124 (T): H 8.215 8.215 8.092 0.123 RESID 128 (A): HA 4.232 4.232 4.972 -0.740 RESID 128 (A): C 177.493 177.493 176.269 1.224 RESID 128 (A): CA 52.299 52.299 51.493 0.806 RESID 128 (A): CB 19.270 19.270 19.566 -0.296 RESID 129 (I): N 119.862 119.862 119.486 0.376 RESID 129 (I): HA 4.064 4.064 4.551 -0.487 RESID 129 (I): C 176.394 176.394 174.941 1.453 RESID 129 (I): CA 61.118 61.118 60.343 0.775 RESID 129 (I): CB 38.250 38.250 39.030 -0.780 RESID 129 (I): H 8.082 8.082 8.030 0.052 RESID 130 (V): N 123.792 123.792 122.805 0.987 RESID 130 (V): HA 4.074 4.074 4.329 -0.255 RESID 130 (V): C 175.993 175.993 175.251 0.742 RESID 130 (V): CA 62.289 62.289 62.639 -0.350 RESID 130 (V): CB 32.667 32.667 33.311 -0.644 RESID 130 (V): H 8.131 8.131 8.809 -0.678 RESID 136 (A): HA 4.167 4.167 4.221 -0.054 RESID 136 (A): CA 54.496 54.496 54.443 0.053 RESID 136 (A): CB 18.948 18.948 18.926 0.022 RESID 137 (L): N 119.739 119.739 119.539 0.200 RESID 137 (L): CB 41.563 41.563 41.689 -0.126 RESID 137 (L): H 8.370 8.370 8.489 -0.119 RESID 139 (S): HA 4.585 4.585 4.461 0.124 RESID 139 (S): C 172.668 172.668 175.212 -2.544 RESID 139 (S): CA 58.298 58.298 60.203 -1.905 RESID 139 (S): CB 64.540 64.540 63.871 0.669 RESID 140 (S): N 112.587 112.587 114.971 -2.384 RESID 140 (S): HA 5.345 5.345 4.629 0.716 RESID 140 (S): C 174.766 174.766 174.897 -0.131 RESID 140 (S): CA 55.766 55.766 58.563 -2.797 RESID 140 (S): CB 66.394 66.394 64.576 1.818 RESID 140 (S): H 7.456 7.456 7.634 -0.178 RESID 141 (H): N 121.856 121.856 122.180 -0.324 RESID 141 (H): HA 4.506 4.506 4.670 -0.164 RESID 141 (H): C 175.640 175.640 174.934 0.706 RESID 141 (H): CA 60.274 60.274 57.774 2.500 RESID 141 (H): CB 32.429 32.429 31.478 0.951 RESID 141 (H): H 7.473 7.473 8.599 -1.126 RESID 142 (C): N 110.991 110.991 115.431 -4.440 RESID 142 (C): HA 5.275 5.275 4.664 0.611 RESID 142 (C): C 174.362 174.362 172.346 2.016 RESID 142 (C): CA 56.113 56.113 57.359 -1.246 RESID 142 (C): CB 31.385 31.385 29.761 1.624 RESID 142 (C): H 7.804 7.804 7.348 0.456 RESID 143 (R): N 123.094 123.094 121.765 1.329 RESID 143 (R): HA 5.174 5.174 5.174 -0.000 RESID 143 (R): C 174.735 174.735 175.101 -0.366 RESID 143 (R): CA 54.391 54.391 54.243 0.148 RESID 143 (R): CB 33.087 33.087 34.091 -1.004 RESID 143 (R): H 8.869 8.869 8.863 0.006 RESID 144 (V): N 124.468 124.468 123.118 1.350 RESID 144 (V): HA 4.859 4.859 4.202 0.657 RESID 144 (V): C 175.013 175.013 173.796 1.217 RESID 144 (V): CA 59.762 59.762 61.740 -1.978 RESID 144 (V): CB 34.531 34.531 33.059 1.472 RESID 144 (V): H 8.834 8.834 8.786 0.048 RESID 145 (L): N 125.706 125.706 126.650 -0.944 RESID 145 (L): HA 4.679 4.679 5.061 -0.382 RESID 145 (L): C 173.219 173.219 175.338 -2.119 RESID 145 (L): CA 52.957 52.957 53.708 -0.751 RESID 145 (L): CB 42.374 42.374 44.807 -2.433 RESID 145 (L): H 7.606 7.606 8.000 -0.394 RESID 146 (L): N 128.106 128.106 121.868 6.238 RESID 146 (L): HA 4.516 4.516 4.863 -0.347 RESID 146 (L): C 172.850 172.850 175.446 -2.596 RESID 146 (L): CA 53.971 53.971 54.503 -0.532 RESID 146 (L): CB 40.883 40.883 41.502 -0.619 RESID 146 (L): H 8.387 8.387 7.937 0.450 RESID 147 (I): N 127.527 127.527 118.067 9.460 RESID 147 (I): HA 3.020 3.020 4.684 -1.664 RESID 147 (I): C 172.132 172.132 175.186 -3.054 RESID 147 (I): CA 63.327 63.327 58.987 4.340 RESID 147 (I): CB 35.498 35.498 40.367 -4.870 RESID 147 (I): H 8.814 8.814 7.641 1.173 RESID 148 (T): N 118.762 118.762 110.465 8.297 RESID 148 (T): C 174.584 174.584 174.677 -0.093 RESID 148 (T): CA 58.211 58.211 59.526 -1.315 RESID 148 (T): CB 69.535 69.535 69.014 0.521 RESID 148 (T): H 6.912 6.912 8.331 -1.419 RESID 149 (P): HA 4.208 4.208 4.474 -0.266 RESID 149 (P): C 179.695 179.695 178.045 1.650 RESID 149 (P): CA 66.025 66.025 65.158 0.867 RESID 149 (P): CB 31.559 31.559 31.853 -0.294 RESID 150 (G): N 105.134 105.134 106.151 -1.017 RESID 150 (G): C 176.935 176.935 176.204 0.731 RESID 150 (G): CA 46.918 46.918 45.938 0.980 RESID 150 (G): H 8.405 8.405 8.345 0.060 RESID 151 (F): N 124.888 124.888 121.878 3.010 RESID 151 (F): HA 4.240 4.240 4.425 -0.185 RESID 151 (F): C 176.815 176.815 177.146 -0.331 RESID 151 (F): CA 61.221 61.221 59.256 1.965 RESID 151 (F): CB 40.348 40.348 39.212 1.136 RESID 151 (F): H 8.308 8.308 8.097 0.211 RESID 152 (L): N 112.498 112.498 117.498 -5.000 RESID 152 (L): HA 4.011 4.011 4.180 -0.169 RESID 152 (L): C 177.698 177.698 178.190 -0.492 RESID 152 (L): CA 56.477 56.477 57.843 -1.366 RESID 152 (L): CB 41.368 41.368 41.735 -0.367 RESID 152 (L): H 7.641 7.641 7.989 -0.348 RESID 153 (Q): N 114.736 114.736 115.759 -1.023 RESID 153 (Q): HA 4.322 4.322 4.240 0.082 RESID 153 (Q): C 174.854 174.854 176.045 -1.191 RESID 153 (Q): CA 55.196 55.196 57.025 -1.829 RESID 153 (Q): CB 29.661 29.661 29.258 0.403 RESID 153 (Q): H 7.250 7.250 7.972 -0.722 RESID 154 (D): N 123.331 123.331 119.531 3.800 RESID 154 (D): HA 5.113 5.113 4.611 0.502 RESID 154 (D): C 174.343 174.343 176.254 -1.911 RESID 154 (D): CA 50.752 50.752 54.340 -3.588 RESID 154 (D): CB 43.223 43.223 41.353 1.870 RESID 154 (D): H 7.402 7.402 7.532 -0.130 RESID 155 (P): HA 4.105 4.105 4.479 -0.374 RESID 155 (P): C 179.251 179.251 178.199 1.052 RESID 155 (P): CA 65.219 65.219 65.065 0.154 RESID 155 (P): CB 32.301 32.301 32.179 0.121 RESID 156 (W): N 120.289 120.289 121.165 -0.876 RESID 156 (W): HA 4.238 4.238 4.435 -0.197 RESID 156 (W): C 178.474 178.474 177.760 0.714 RESID 156 (W): CA 62.196 62.196 60.774 1.422 RESID 156 (W): CB 28.856 28.856 29.052 -0.196 RESID 156 (W): H 8.264 8.264 8.089 0.175 RESID 157 (C): N 120.377 120.377 117.903 2.474 RESID 157 (C): HA 5.470 5.470 4.125 1.345 RESID 157 (C): C 176.357 176.357 177.020 -0.663 RESID 157 (C): CA 63.840 63.840 63.863 -0.023 RESID 157 (C): CB 25.771 25.771 26.901 -1.131 RESID 157 (C): H 7.722 7.722 8.805 -1.083 RESID 158 (K): N 118.119 118.119 121.935 -3.816 RESID 158 (K): HA 3.566 3.566 4.062 -0.496 RESID 158 (K): C 178.199 178.199 178.414 -0.215 RESID 158 (K): CA 60.366 60.366 58.787 1.579 RESID 158 (K): CB 31.575 31.575 31.609 -0.034 RESID 158 (K): H 8.218 8.218 7.779 0.439 RESID 159 (Y): N 119.640 119.640 117.294 2.346 RESID 159 (Y): HA 4.029 4.029 4.172 -0.143 RESID 159 (Y): C 177.653 177.653 177.606 0.047 RESID 159 (Y): CA 61.453 61.453 61.407 0.046 RESID 159 (Y): CB 37.566 37.566 38.365 -0.799 RESID 159 (Y): H 7.653 7.653 8.252 -0.599 RESID 160 (Q): N 117.679 117.679 117.697 -0.018 RESID 160 (Q): HA 3.365 3.365 4.010 -0.645 RESID 160 (Q): C 179.001 179.001 177.903 1.098 RESID 160 (Q): CA 57.662 57.662 58.066 -0.404 RESID 160 (Q): CB 27.700 27.700 29.579 -1.879 RESID 160 (Q): H 7.681 7.681 7.563 0.118 RESID 161 (M): N 118.199 118.199 117.605 0.594 RESID 161 (M): HA 3.694 3.694 4.457 -0.763 RESID 161 (M): C 176.401 176.401 177.988 -1.587 RESID 161 (M): CA 59.216 59.216 57.653 1.563 RESID 161 (M): CB 33.409 33.409 32.172 1.237 RESID 161 (M): H 8.180 8.180 8.340 -0.160 RESID 162 (L): N 118.957 118.957 119.689 -0.732 RESID 162 (L): HA 3.837 3.837 3.910 -0.073 RESID 162 (L): C 180.283 180.283 177.830 2.453 RESID 162 (L): CA 57.917 57.917 57.617 0.300 RESID 162 (L): CB 40.995 40.995 40.907 0.088 RESID 162 (L): H 8.075 8.075 7.601 0.474 RESID 163 (Q): N 118.336 118.336 117.793 0.543 RESID 163 (Q): HA 3.705 3.705 4.118 -0.413 RESID 163 (Q): C 177.777 177.777 177.588 0.189 RESID 163 (Q): CA 58.413 58.413 58.224 0.188 RESID 163 (Q): CB 28.600 28.600 28.237 0.363 RESID 163 (Q): H 7.942 7.942 7.799 0.143 RESID 164 (A): N 119.959 119.959 121.001 -1.042 RESID 164 (A): HA 4.042 4.042 4.272 -0.230 RESID 164 (A): C 179.262 179.262 179.178 0.084 RESID 164 (A): CA 53.989 53.989 53.706 0.283 RESID 164 (A): CB 18.630 18.630 18.859 -0.229 RESID 164 (A): H 7.799 7.799 7.885 -0.086 RESID 165 (L): N 114.998 114.998 117.288 -2.290 RESID 165 (L): HA 4.236 4.236 4.124 0.112 RESID 165 (L): C 177.607 177.607 178.295 -0.688 RESID 165 (L): CA 55.779 55.779 57.183 -1.404 RESID 165 (L): CB 41.445 41.445 42.592 -1.147 RESID 165 (L): H 7.845 7.845 7.440 0.405 RESID 166 (T): N 111.635 111.635 108.115 3.520 RESID 166 (T): HA 4.257 4.257 4.407 -0.150 RESID 166 (T): C 174.392 174.392 175.731 -1.339 RESID 166 (T): CA 62.567 62.567 63.557 -0.990 RESID 166 (T): CB 69.866 69.866 70.977 -1.111 RESID 166 (T): H 7.411 7.411 7.911 -0.500 RESID 167 (E): N 122.576 122.576 123.706 -1.130 RESID 167 (E): HA 4.154 4.154 4.310 -0.156 RESID 167 (E): C 175.948 175.948 175.149 0.799 RESID 167 (E): CA 56.784 56.784 55.937 0.847 RESID 167 (E): CB 30.233 30.233 28.622 1.611 RESID 167 (E): H 7.887 7.887 8.112 -0.225 RESID 168 (A): N 125.918 125.918 123.318 2.600 RESID 168 (A): HA 4.504 4.504 4.808 -0.304 RESID 168 (A): C 175.126 175.126 176.265 -1.139 RESID 168 (A): CA 51.062 51.062 49.368 1.694 RESID 168 (A): CB 18.100 18.100 19.281 -1.181 RESID 168 (A): H 8.298 8.298 8.016 0.282 RESID 170 (G): CA 45.244 45.244 45.353 -0.109 RESID 171 (A): N 123.789 123.789 123.942 -0.153 RESID 171 (A): HA 4.321 4.321 4.598 -0.277 RESID 171 (A): C 177.454 177.454 176.909 0.545 RESID 171 (A): CA 52.252 52.252 52.097 0.155 RESID 171 (A): CB 19.509 19.509 20.214 -0.705 RESID 171 (A): H 7.976 7.976 8.171 -0.195 RESID 172 (E): N 120.476 120.476 119.490 0.986 RESID 172 (E): HA 4.295 4.295 4.189 0.106 RESID 172 (E): C 176.722 176.722 177.121 -0.399 RESID 172 (E): CA 57.023 57.023 56.493 0.530 RESID 172 (E): CB 30.245 30.245 30.031 0.214 RESID 172 (E): H 8.496 8.496 8.047 0.449 RESID 173 (G): N 110.561 110.561 110.722 -0.161 RESID 173 (G): C 173.221 173.221 174.426 -1.205 RESID 173 (G): CA 45.197 45.197 45.009 0.188 RESID 173 (G): H 8.224 8.224 8.367 -0.143 RESID 174 (C): N 116.706 116.706 119.127 -2.421 RESID 174 (C): HA 4.447 4.447 4.389 0.058 RESID 174 (C): C 173.522 173.522 174.762 -1.240 RESID 174 (C): CA 58.884 58.884 58.969 -0.085 RESID 174 (C): CB 28.608 28.608 28.965 -0.357 RESID 174 (C): H 7.611 7.611 7.764 -0.153 RESID 175 (T): N 123.215 123.215 116.941 6.274 RESID 175 (T): HA 4.921 4.921 4.907 0.014 RESID 175 (T): C 173.513 173.513 174.016 -0.503 RESID 175 (T): CA 62.024 62.024 60.869 1.155 RESID 175 (T): CB 69.021 69.021 70.185 -1.164 RESID 175 (T): H 8.584 8.584 8.329 0.255 RESID 176 (I): N 127.792 127.792 121.343 6.449 RESID 176 (I): HA 4.448 4.448 4.693 -0.245 RESID 176 (I): C 172.845 172.845 173.094 -0.249 RESID 176 (I): CA 58.292 58.292 57.674 0.618 RESID 176 (I): CB 41.048 41.048 40.469 0.579 RESID 176 (I): H 9.262 9.262 8.090 1.172 RESID 177 (P): HA 4.563 4.563 4.746 -0.183 RESID 177 (P): C 173.505 173.505 175.610 -2.105 RESID 177 (P): CA 61.567 61.567 62.075 -0.508 RESID 177 (P): CB 31.603 31.603 32.317 -0.714 RESID 178 (L): N 129.143 129.143 123.430 5.713 RESID 178 (L): HA 4.905 4.905 4.514 0.391 RESID 178 (L): C 173.590 173.590 175.142 -1.552 RESID 178 (L): CA 53.464 53.464 53.109 0.355 RESID 178 (L): CB 43.936 43.936 43.819 0.117 RESID 178 (L): H 8.946 8.946 8.158 0.788 RESID 179 (L): N 127.853 127.853 126.183 1.670 RESID 179 (L): HA 4.721 4.721 4.593 0.128 RESID 179 (L): C 176.082 176.082 175.510 0.572 RESID 179 (L): CA 53.465 53.465 53.331 0.134 RESID 179 (L): CB 40.973 40.973 44.244 -3.271 RESID 179 (L): H 8.664 8.664 7.670 0.994 RESID 180 (S): N 118.766 118.766 115.025 3.741 RESID 180 (S): C 173.905 173.905 173.952 -0.047 RESID 180 (S): CA 56.727 56.727 57.771 -1.044 RESID 180 (S): CB 64.086 64.086 64.800 -0.714 RESID 180 (S): H 8.430 8.430 8.222 0.208 RESID 181 (G): C 173.975 173.975 173.121 0.854 RESID 181 (G): CA 46.084 46.084 45.688 0.396 RESID 182 (L): N 118.541 118.541 121.362 -2.821 RESID 182 (L): HA 4.531 4.531 4.546 -0.015 RESID 182 (L): C 176.673 176.673 175.702 0.971 RESID 182 (L): CA 53.432 53.432 53.964 -0.532 RESID 182 (L): CB 45.065 45.065 44.455 0.610 RESID 182 (L): H 7.555 7.555 7.826 -0.271 RESID 185 (A): HA 3.977 3.977 4.265 -0.288 RESID 185 (A): C 177.699 177.699 176.757 0.942 RESID 185 (A): CA 53.599 53.599 51.965 1.634 RESID 185 (A): CB 18.299 18.299 17.242 1.057 RESID 186 (A): N 119.520 119.520 122.078 -2.558 RESID 186 (A): HA 4.305 4.305 4.312 -0.007 RESID 186 (A): C 176.907 176.907 177.056 -0.149 RESID 186 (A): CA 51.046 51.046 53.460 -2.414 RESID 186 (A): CB 19.892 19.892 20.014 -0.121 RESID 186 (A): H 7.671 7.671 7.485 0.186 RESID 187 (Y): N 120.874 120.874 114.914 5.960 RESID 187 (Y): HA 4.247 4.247 4.982 -0.735 RESID 187 (Y): C 174.557 174.557 173.348 1.209 RESID 187 (Y): CA 54.891 54.891 53.244 1.647 RESID 187 (Y): CB 35.746 35.746 38.007 -2.261 RESID 187 (Y): H 7.379 7.379 7.086 0.293 RESID 189 (P): HA 4.131 4.131 4.480 -0.349 RESID 189 (P): C 178.528 178.528 177.559 0.969 RESID 189 (P): CA 64.545 64.545 64.455 0.090 RESID 189 (P): CB 31.717 31.717 32.197 -0.480 RESID 190 (E): N 118.023 118.023 117.481 0.542 RESID 190 (E): HA 3.882 3.882 3.649 0.233 RESID 190 (E): C 177.232 177.232 177.390 -0.158 RESID 190 (E): CA 59.673 59.673 58.694 0.979 RESID 190 (E): CB 28.524 28.524 29.413 -0.889 RESID 190 (E): H 9.758 9.758 8.419 1.339 RESID 191 (L): N 115.896 115.896 112.367 3.529 RESID 191 (L): HA 4.100 4.100 4.135 -0.035 RESID 191 (L): CA 55.026 55.026 55.624 -0.598 RESID 191 (L): CB 41.311 41.311 42.541 -1.230 RESID 191 (L): H 7.354 7.354 7.187 0.167 RESID 197 (V): CB 27.462 27.462 33.327 -5.864 RESID 198 (D): HA 4.646 4.646 4.793 -0.147 RESID 198 (D): C 176.459 176.459 175.136 1.323 RESID 198 (D): CA 53.739 53.739 53.763 -0.024 RESID 198 (D): CB 41.627 41.627 42.131 -0.504 RESID 199 (G): N 115.611 115.611 109.699 5.912 RESID 199 (G): C 174.025 174.025 174.113 -0.088 RESID 199 (G): CA 46.239 46.239 45.252 0.987 RESID 199 (G): H 8.716 8.716 8.450 0.266 RESID 200 (R): N 118.896 118.896 120.485 -1.589 RESID 200 (R): C 176.960 176.960 176.643 0.317 RESID 200 (R): CA 56.513 56.513 57.613 -1.100 RESID 200 (R): CB 30.551 30.551 30.501 0.050 RESID 200 (R): H 7.932 7.932 7.949 -0.017 RESID 203 (D): HA 5.018 5.018 4.721 0.297 RESID 203 (D): C 178.018 178.018 176.922 1.096 RESID 203 (D): CA 52.661 52.661 53.988 -1.327 RESID 203 (D): CB 40.582 40.582 41.709 -1.127 RESID 204 (G): N 108.943 108.943 109.832 -0.889 RESID 204 (G): C 174.311 174.311 175.393 -1.082 RESID 204 (G): CA 46.221 46.221 45.691 0.530 RESID 204 (G): H 7.933 7.933 8.242 -0.309 RESID 205 (G): N 103.691 103.691 108.290 -4.599 RESID 205 (G): C 174.783 174.783 174.610 0.173 RESID 205 (G): CA 44.981 44.981 43.287 1.694 RESID 205 (G): H 7.590 7.590 8.423 -0.833 RESID 206 (F): N 120.850 120.850 121.245 -0.395 RESID 206 (F): C 177.316 177.316 177.143 0.173 RESID 206 (F): CA 59.111 59.111 59.834 -0.723 RESID 206 (F): CB 34.454 34.454 38.354 -3.900 RESID 206 (F): H 7.433 7.433 8.161 -0.728 RESID 207 (R): HA 4.271 4.271 3.942 0.329 RESID 207 (R): CA 60.279 60.279 58.055 2.224 RESID 207 (R): CB 29.384 29.384 28.972 0.412 RESID 208 (Q): N 118.275 118.275 118.420 -0.145 RESID 208 (Q): HA 4.036 4.036 4.008 0.028 RESID 208 (Q): C 180.004 180.004 177.801 2.203 RESID 208 (Q): CA 59.330 59.330 58.666 0.665 RESID 208 (Q): CB 29.516 29.516 28.320 1.196 RESID 208 (Q): H 8.320 8.320 7.608 0.712 RESID 209 (V): N 121.258 121.258 115.040 6.218 RESID 209 (V): HA 3.528 3.528 3.625 -0.097 RESID 209 (V): C 176.536 176.536 177.458 -0.922 RESID 209 (V): CA 67.469 67.469 65.542 1.927 RESID 209 (V): CB 31.019 31.019 31.300 -0.281 RESID 209 (V): H 8.269 8.269 7.289 0.980 RESID 210 (K): N 120.470 120.470 119.738 0.732 RESID 210 (K): HA 3.503 3.503 3.957 -0.454 RESID 210 (K): C 178.066 178.066 178.574 -0.508 RESID 210 (K): CA 61.018 61.018 59.373 1.645 RESID 210 (K): CB 32.018 32.018 32.336 -0.318 RESID 210 (K): H 8.227 8.227 7.874 0.353 RESID 211 (E): N 117.072 117.072 118.637 -1.565 RESID 211 (E): HA 3.892 3.892 3.996 -0.104 RESID 211 (E): C 178.952 178.952 178.695 0.257 RESID 211 (E): CA 59.375 59.375 58.738 0.637 RESID 211 (E): CB 29.266 29.266 28.898 0.368 RESID 211 (E): H 8.661 8.661 7.696 0.965 RESID 212 (A): N 123.215 123.215 121.975 1.240 RESID 212 (A): HA 4.007 4.007 4.040 -0.033 RESID 212 (A): C 180.717 180.717 180.072 0.645 RESID 212 (A): CA 55.289 55.289 55.107 0.182 RESID 212 (A): CB 18.026 18.026 18.373 -0.348 RESID 212 (A): H 8.037 8.037 7.651 0.386 RESID 213 (V): N 121.109 121.109 118.418 2.691 RESID 213 (V): HA 3.755 3.755 3.807 -0.052 RESID 213 (V): C 178.113 178.113 177.547 0.566 RESID 213 (V): CA 65.937 65.937 65.262 0.675 RESID 213 (V): CB 31.543 31.543 32.207 -0.664 RESID 213 (V): H 8.302 8.302 7.519 0.783 RESID 214 (M): N 117.106 117.106 118.967 -1.861 RESID 214 (M): HA 4.050 4.050 4.231 -0.181 RESID 214 (M): C 179.115 179.115 178.391 0.724 RESID 214 (M): CA 58.016 58.016 58.582 -0.566 RESID 214 (M): CB 30.286 30.286 32.046 -1.760 RESID 214 (M): H 8.374 8.374 7.430 0.944 RESID 215 (R): N 119.366 119.366 118.710 0.656 RESID 215 (R): HA 3.925 3.925 3.997 -0.072 RESID 215 (R): C 178.995 178.995 178.611 0.384 RESID 215 (R): CA 59.685 59.685 59.078 0.608 RESID 215 (R): CB 29.673 29.673 29.621 0.052 RESID 215 (R): H 8.214 8.214 7.903 0.311 RESID 216 (Y): N 119.622 119.622 120.569 -0.947 RESID 216 (Y): HA 4.113 4.113 4.381 -0.268 RESID 216 (Y): C 179.316 179.316 176.534 2.782 RESID 216 (Y): CA 62.067 62.067 60.500 1.567 RESID 216 (Y): CB 38.004 38.004 38.548 -0.544 RESID 216 (Y): H 7.561 7.561 7.698 -0.137 RESID 217 (L): N 119.966 119.966 119.428 0.538 RESID 217 (L): HA 3.486 3.486 3.395 0.091 RESID 217 (L): C 179.705 179.705 178.828 0.877 RESID 217 (L): CA 57.590 57.590 57.244 0.346 RESID 217 (L): CB 40.983 40.983 41.228 -0.245 RESID 217 (L): H 8.656 8.656 7.858 0.798 RESID 218 (Q): N 117.026 117.026 117.950 -0.924 RESID 218 (Q): HA 3.985 3.985 3.891 0.094 RESID 218 (Q): C 177.092 177.092 178.153 -1.061 RESID 218 (Q): CA 57.702 57.702 58.572 -0.870 RESID 218 (Q): CB 28.273 28.273 28.148 0.125 RESID 218 (Q): H 7.808 7.808 7.582 0.226 RESID 219 (T): N 109.130 109.130 113.751 -4.621 RESID 219 (T): HA 4.180 4.180 4.130 0.050 RESID 219 (T): C 174.675 174.675 175.217 -0.542 RESID 219 (T): CA 62.634 62.634 64.284 -1.650 RESID 219 (T): CB 69.779 69.779 68.647 1.132 RESID 219 (T): H 7.553 7.553 7.540 0.013 RESID 220 (L): N 121.510 121.510 122.569 -1.059 RESID 220 (L): HA 4.133 4.133 4.571 -0.438 RESID 220 (L): C 176.562 176.562 176.086 0.476 RESID 220 (L): CA 54.529 54.529 53.968 0.561 RESID 220 (L): CB 41.418 41.418 40.485 0.933 RESID 220 (L): H 6.886 6.886 7.792 -0.906 N HA C CA CB H RESID 83 (S): -1.336 -0.194 -1.149 1.288 0.285 -0.682 RESID 84 (K): -3.193 ----- -0.245 -0.684 1.889 -0.573 RESID 85 (D): 0.042 ----- ----- ----- ----- -0.248 RESID 86 (Y): -5.262 -0.168 ----- -1.347 1.630 0.006 RESID 87 (D): -3.780 0.072 0.879 1.919 0.246 0.034 RESID 88 (V): -0.755 -0.165 -1.247 -0.245 0.145 0.664 RESID 89 (C): 1.142 -0.193 1.958 0.101 -1.578 0.016 RESID 90 (V): 1.802 -0.125 -0.858 1.582 -0.064 0.335 RESID 91 (C): -0.252 0.310 -0.671 -0.045 1.624 0.480 RESID 92 (H): 0.480 0.571 0.132 -0.615 3.721 0.743 RESID 93 (S): 4.327 ----- ----- 1.150 0.962 1.630 RESID 94 (E): ----- 0.058 0.997 2.092 0.352 ----- RESID 95 (E): -2.458 0.104 0.350 0.133 1.370 0.752 RESID 96 (D): -0.416 0.222 -2.535 -0.318 1.108 -0.065 RESID 97 (L): 0.118 -0.899 -1.002 0.316 0.897 -0.154 RESID 98 (V): -0.867 -0.570 -0.329 3.189 0.553 0.375 RESID 99 (A): -0.535 0.084 0.229 -0.113 0.177 0.002 RESID 100 (A): -1.212 0.423 -0.244 0.213 0.829 -0.273 RESID 101 (Q): 0.395 -0.207 1.618 -0.012 -0.176 0.811 RESID 102 (D): 1.977 -0.004 0.729 0.446 -1.512 0.968 RESID 103 (L): 4.206 -1.030 -0.954 0.403 -2.425 0.596 RESID 104 (V): 1.166 -0.507 -0.112 2.296 -0.535 0.463 RESID 105 (S): -1.513 0.150 1.067 0.010 -0.194 0.249 RESID 106 (Y): 3.702 -0.130 0.312 -0.863 0.697 0.831 RESID 107 (L): -0.138 -0.618 -0.524 1.947 0.216 0.836 RESID 108 (E): 0.835 0.223 0.234 -0.447 0.410 0.253 RESID 109 (G): -1.219 ----- 0.957 0.724 ----- 0.178 RESID 111 (T): ----- 0.049 ----- -1.026 0.149 ----- RESID 112 (A): ----- 0.215 -1.057 -1.378 0.066 ----- RESID 113 (S): 2.187 -0.242 0.901 -0.462 0.760 0.122 RESID 114 (L): -0.373 -0.611 0.056 0.045 -1.806 -0.216 RESID 115 (R): 1.394 0.288 2.121 -0.640 -1.298 0.885 RESID 116 (A): 4.059 0.939 -2.131 -0.303 3.474 1.612 RESID 117 (F): -1.517 -0.232 -0.659 -0.519 -0.373 -0.480 RESID 118 (L): 5.728 ----- -0.365 -0.606 -4.455 -0.066 RESID 119 (Q): ----- ----- ----- 2.232 ----- ----- RESID 120 (L): 5.488 -0.194 -1.092 -0.623 -0.282 0.407 RESID 121 (R): -0.710 -0.778 0.545 -0.500 -1.312 -0.346 RESID 122 (D): 1.788 -0.472 ----- 0.214 -1.395 -1.073 RESID 123 (A): -0.347 0.061 -0.440 0.477 0.157 0.069 RESID 124 (T): -0.939 0.070 -1.100 -0.435 0.719 0.123 RESID 128 (A): ----- -0.740 1.224 0.806 -0.296 ----- RESID 129 (I): 0.376 -0.487 1.453 0.775 -0.780 0.052 RESID 130 (V): 0.987 -0.255 0.742 -0.350 -0.644 -0.678 RESID 136 (A): ----- -0.054 ----- 0.053 0.022 ----- RESID 137 (L): 0.200 ----- ----- ----- -0.126 -0.119 RESID 139 (S): ----- 0.124 -2.544 -1.905 0.669 ----- RESID 140 (S): -2.384 0.716 -0.131 -2.797 1.818 -0.178 RESID 141 (H): -0.324 -0.164 0.706 2.500 0.951 -1.126 RESID 142 (C): -4.440 0.611 2.016 -1.246 1.624 0.456 RESID 143 (R): 1.329 -0.000 -0.366 0.148 -1.004 0.006 RESID 144 (V): 1.350 0.657 1.217 -1.978 1.472 0.048 RESID 145 (L): -0.944 -0.382 -2.119 -0.751 -2.433 -0.394 RESID 146 (L): 6.238 -0.347 -2.596 -0.532 -0.619 0.450 RESID 147 (I): 9.460 -1.664 -3.054 4.340 -4.870 1.173 RESID 148 (T): 8.297 ----- -0.093 -1.315 0.521 -1.419 RESID 149 (P): ----- -0.266 1.650 0.867 -0.294 ----- RESID 150 (G): -1.017 ----- 0.731 0.980 ----- 0.060 RESID 151 (F): 3.010 -0.185 -0.331 1.965 1.136 0.211 RESID 152 (L): -5.000 -0.169 -0.492 -1.366 -0.367 -0.348 RESID 153 (Q): -1.023 0.082 -1.191 -1.829 0.403 -0.722 RESID 154 (D): 3.800 0.502 -1.911 -3.588 1.870 -0.130 RESID 155 (P): ----- -0.374 1.052 0.154 0.121 ----- RESID 156 (W): -0.876 -0.197 0.714 1.422 -0.196 0.175 RESID 157 (C): 2.474 1.345 -0.663 -0.023 -1.131 -1.083 RESID 158 (K): -3.816 -0.496 -0.215 1.579 -0.034 0.439 RESID 159 (Y): 2.346 -0.143 0.047 0.046 -0.799 -0.599 RESID 160 (Q): -0.018 -0.645 1.098 -0.404 -1.879 0.118 RESID 161 (M): 0.594 -0.763 -1.587 1.563 1.237 -0.160 RESID 162 (L): -0.732 -0.073 2.453 0.300 0.088 0.474 RESID 163 (Q): 0.543 -0.413 0.189 0.188 0.363 0.143 RESID 164 (A): -1.042 -0.230 0.084 0.283 -0.229 -0.086 RESID 165 (L): -2.290 0.112 -0.688 -1.404 -1.147 0.405 RESID 166 (T): 3.520 -0.150 -1.339 -0.990 -1.111 -0.500 RESID 167 (E): -1.130 -0.156 0.799 0.847 1.611 -0.225 RESID 168 (A): 2.600 -0.304 -1.139 1.694 -1.181 0.282 RESID 170 (G): ----- ----- ----- -0.109 ----- ----- RESID 171 (A): -0.153 -0.277 0.545 0.155 -0.705 -0.195 RESID 172 (E): 0.986 0.106 -0.399 0.530 0.214 0.449 RESID 173 (G): -0.161 ----- -1.205 0.188 ----- -0.143 RESID 174 (C): -2.421 0.058 -1.240 -0.085 -0.357 -0.153 RESID 175 (T): 6.274 0.014 -0.503 1.155 -1.164 0.255 RESID 176 (I): 6.449 -0.245 -0.249 0.618 0.579 1.172 RESID 177 (P): ----- -0.183 -2.105 -0.508 -0.714 ----- RESID 178 (L): 5.713 0.391 -1.552 0.355 0.117 0.788 RESID 179 (L): 1.670 0.128 0.572 0.134 -3.271 0.994 RESID 180 (S): 3.741 ----- -0.047 -1.044 -0.714 0.208 RESID 181 (G): ----- ----- 0.854 0.396 ----- ----- RESID 182 (L): -2.821 -0.015 0.971 -0.532 0.610 -0.271 RESID 185 (A): ----- -0.288 0.942 1.634 1.057 ----- RESID 186 (A): -2.558 -0.007 -0.149 -2.414 -0.121 0.186 RESID 187 (Y): 5.960 -0.735 1.209 1.647 -2.261 0.293 RESID 189 (P): ----- -0.349 0.969 0.090 -0.480 ----- RESID 190 (E): 0.542 0.233 -0.158 0.979 -0.889 1.339 RESID 191 (L): 3.529 -0.035 ----- -0.598 -1.230 0.167 RESID 197 (V): ----- ----- ----- ----- -5.864 ----- RESID 198 (D): ----- -0.147 1.323 -0.024 -0.504 ----- RESID 199 (G): 5.912 ----- -0.088 0.987 ----- 0.266 RESID 200 (R): -1.589 ----- 0.317 -1.100 0.050 -0.017 RESID 203 (D): ----- 0.297 1.096 -1.327 -1.127 ----- RESID 204 (G): -0.889 ----- -1.082 0.530 ----- -0.309 RESID 205 (G): -4.599 ----- 0.173 1.694 ----- -0.833 RESID 206 (F): -0.395 ----- 0.173 -0.723 -3.900 -0.728 RESID 207 (R): ----- 0.329 ----- 2.224 0.412 ----- RESID 208 (Q): -0.145 0.028 2.203 0.665 1.196 0.712 RESID 209 (V): 6.218 -0.097 -0.922 1.927 -0.281 0.980 RESID 210 (K): 0.732 -0.454 -0.508 1.645 -0.318 0.353 RESID 211 (E): -1.565 -0.104 0.257 0.637 0.368 0.965 RESID 212 (A): 1.240 -0.033 0.645 0.182 -0.348 0.386 RESID 213 (V): 2.691 -0.052 0.566 0.675 -0.664 0.783 RESID 214 (M): -1.861 -0.181 0.724 -0.566 -1.760 0.944 RESID 215 (R): 0.656 -0.072 0.384 0.608 0.052 0.311 RESID 216 (Y): -0.947 -0.268 2.782 1.567 -0.544 -0.137 RESID 217 (L): 0.538 0.091 0.877 0.346 -0.245 0.798 RESID 218 (Q): -0.924 0.094 -1.061 -0.870 0.125 0.226 RESID 219 (T): -4.621 0.050 -0.542 -1.650 1.132 0.013 RESID 220 (L): -1.059 -0.438 0.476 0.561 0.933 -0.906 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 99 Average Difference: -0.629 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 115 Average Difference: 0.087 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 106 Average Difference: 0.020 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 115 Average Difference: -0.172 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 108 Average Difference: 0.204 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 99 Average Difference: -0.150 +/- 0.588 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.974 -0.171 RESID 82 (W): C 175.458 175.458 176.154 -0.696 RESID 82 (W): CA 55.726 55.726 56.296 -0.570 RESID 82 (W): CB 28.292 28.292 31.075 -2.783 RESID 83 (S): N 115.142 115.142 117.143 -2.001 RESID 83 (S): HA 4.341 4.341 4.597 -0.256 RESID 83 (S): C 173.515 173.515 174.065 -0.550 RESID 83 (S): CA 60.090 60.090 59.123 0.967 RESID 83 (S): CB 63.720 63.720 64.113 -0.393 RESID 83 (S): H 7.703 7.703 8.662 -0.959 RESID 84 (K): N 117.459 117.459 119.280 -1.821 RESID 84 (K): C 175.682 175.682 174.824 0.858 RESID 84 (K): CA 54.556 54.556 55.961 -1.405 RESID 84 (K): CB 35.909 35.909 32.785 3.124 RESID 84 (K): H 7.051 7.051 7.630 -0.579 RESID 85 (D): N 120.354 120.354 118.980 1.374 RESID 85 (D): H 8.430 8.430 8.490 -0.060 RESID 86 (Y): N 111.899 111.899 118.513 -6.614 RESID 86 (Y): HA 4.625 4.625 4.827 -0.202 RESID 86 (Y): CA 56.601 56.601 57.089 -0.488 RESID 86 (Y): CB 41.643 41.643 41.252 0.392 RESID 86 (Y): H 7.789 7.789 7.983 -0.194 RESID 87 (D): N 118.283 118.283 122.105 -3.822 RESID 87 (D): HA 5.108 5.108 5.100 0.008 RESID 87 (D): C 176.004 176.004 175.401 0.603 RESID 87 (D): CA 57.287 57.287 54.741 2.546 RESID 87 (D): CB 44.463 44.463 43.608 0.855 RESID 87 (D): H 9.478 9.478 9.386 0.092 RESID 88 (V): N 116.247 116.247 116.781 -0.534 RESID 88 (V): HA 4.794 4.794 4.919 -0.125 RESID 88 (V): C 172.171 172.171 173.600 -1.429 RESID 88 (V): CA 60.265 60.265 60.500 -0.235 RESID 88 (V): CB 36.044 36.044 36.008 0.036 RESID 88 (V): H 8.396 8.396 7.813 0.583 RESID 89 (C): N 125.782 125.782 124.442 1.340 RESID 89 (C): HA 4.498 4.498 4.617 -0.119 RESID 89 (C): C 174.512 174.512 172.573 1.939 RESID 89 (C): CA 55.754 55.754 56.270 -0.516 RESID 89 (C): CB 28.721 28.721 29.943 -1.222 RESID 89 (C): H 8.214 8.214 8.201 0.013 RESID 90 (V): N 129.031 129.031 128.255 0.776 RESID 90 (V): HA 4.535 4.535 4.440 0.095 RESID 90 (V): C 173.477 173.477 174.363 -0.886 RESID 90 (V): CA 61.937 61.937 60.745 1.192 RESID 90 (V): CB 32.952 32.952 32.291 0.661 RESID 90 (V): H 8.779 8.779 7.792 0.987 RESID 91 (C): N 130.380 130.380 130.353 0.027 RESID 91 (C): HA 4.950 4.950 4.666 0.284 RESID 91 (C): C 172.763 172.763 173.266 -0.503 RESID 91 (C): CA 58.151 58.151 57.843 0.308 RESID 91 (C): CB 28.404 28.404 27.706 0.698 RESID 91 (C): H 9.138 9.138 8.491 0.647 RESID 92 (H): N 125.262 125.262 124.513 0.749 RESID 92 (H): HA 5.514 5.514 4.932 0.582 RESID 92 (H): C 173.125 173.125 173.136 -0.011 RESID 92 (H): CA 53.678 53.678 53.818 -0.140 RESID 92 (H): CB 34.880 34.880 31.649 3.231 RESID 92 (H): H 8.985 8.985 8.202 0.783 RESID 93 (S): N 118.636 118.636 114.681 3.955 RESID 93 (S): CA 58.312 58.312 57.347 0.965 RESID 93 (S): CB 64.958 64.958 64.713 0.244 RESID 93 (S): H 10.453 10.453 8.183 2.270 RESID 94 (E): HA 4.025 4.025 3.981 0.044 RESID 94 (E): C 178.683 178.683 178.176 0.507 RESID 94 (E): CA 60.451 60.451 58.445 2.006 RESID 94 (E): CB 29.496 29.496 29.369 0.127 RESID 95 (E): N 117.324 117.324 119.481 -2.157 RESID 95 (E): HA 4.230 4.230 4.181 0.049 RESID 95 (E): C 176.950 176.950 177.172 -0.222 RESID 95 (E): CA 57.986 57.986 58.258 -0.272 RESID 95 (E): CB 30.724 30.724 29.769 0.955 RESID 95 (E): H 8.485 8.485 7.649 0.836 RESID 96 (D): N 118.103 118.103 118.661 -0.558 RESID 96 (D): HA 5.171 5.171 5.004 0.167 RESID 96 (D): C 174.269 174.269 176.593 -2.324 RESID 96 (D): CA 53.375 53.375 53.318 0.057 RESID 96 (D): CB 43.093 43.093 41.210 1.883 RESID 96 (D): H 7.511 7.511 7.560 -0.049 RESID 97 (L): N 120.251 120.251 119.831 0.420 RESID 97 (L): HA 3.484 3.484 4.416 -0.932 RESID 97 (L): C 176.892 176.892 177.661 -0.769 RESID 97 (L): CA 59.118 59.118 58.660 0.458 RESID 97 (L): CB 42.247 42.247 41.653 0.594 RESID 97 (L): H 7.115 7.115 7.435 -0.320 RESID 98 (V): N 117.053 117.053 118.482 -1.429 RESID 98 (V): HA 3.561 3.561 3.843 -0.282 RESID 98 (V): C 177.735 177.735 177.942 -0.207 RESID 98 (V): CA 67.042 67.042 65.242 1.800 RESID 98 (V): CB 30.891 30.891 30.597 0.294 RESID 98 (V): H 8.289 8.289 8.010 0.279 RESID 99 (A): N 122.277 122.277 122.975 -0.698 RESID 99 (A): HA 4.212 4.212 4.125 0.087 RESID 99 (A): C 179.621 179.621 179.341 0.280 RESID 99 (A): CA 55.002 55.002 55.207 -0.205 RESID 99 (A): CB 18.320 18.320 18.215 0.105 RESID 99 (A): H 7.724 7.724 7.803 -0.079 RESID 100 (A): N 119.565 119.565 121.267 -1.702 RESID 100 (A): HA 4.237 4.237 3.691 0.546 RESID 100 (A): C 179.256 179.256 179.129 0.127 RESID 100 (A): CA 55.235 55.235 55.381 -0.146 RESID 100 (A): CB 18.565 18.565 17.739 0.826 RESID 100 (A): H 8.033 8.033 8.157 -0.124 RESID 101 (Q): N 118.001 118.001 116.989 1.012 RESID 101 (Q): HA 3.770 3.770 3.978 -0.208 RESID 101 (Q): C 179.423 179.423 177.866 1.557 RESID 101 (Q): CA 58.715 58.715 58.786 -0.071 RESID 101 (Q): CB 28.058 28.058 28.349 -0.291 RESID 101 (Q): H 8.662 8.662 7.954 0.708 RESID 102 (D): N 122.430 122.430 121.204 1.226 RESID 102 (D): HA 4.425 4.425 4.443 -0.018 RESID 102 (D): C 179.197 179.197 178.508 0.689 RESID 102 (D): CA 57.397 57.397 56.683 0.714 RESID 102 (D): CB 39.585 39.585 40.751 -1.166 RESID 102 (D): H 8.732 8.732 7.455 1.277 RESID 103 (L): N 124.170 124.170 120.646 3.524 RESID 103 (L): HA 3.303 3.303 4.197 -0.894 RESID 103 (L): C 178.120 178.120 179.184 -1.064 RESID 103 (L): CA 57.766 57.766 57.945 -0.179 RESID 103 (L): CB 39.593 39.593 41.531 -1.938 RESID 103 (L): H 8.131 8.131 7.727 0.404 RESID 104 (V): N 120.291 120.291 118.545 1.746 RESID 104 (V): HA 3.141 3.141 3.627 -0.486 RESID 104 (V): C 177.461 177.461 177.404 0.057 RESID 104 (V): CA 68.307 68.307 65.842 2.465 RESID 104 (V): CB 31.147 31.147 31.471 -0.324 RESID 104 (V): H 8.093 8.093 7.962 0.131 RESID 105 (S): N 114.019 114.019 114.784 -0.765 RESID 105 (S): HA 4.247 4.247 4.309 -0.062 RESID 105 (S): C 177.401 177.401 175.798 1.603 RESID 105 (S): CA 61.824 61.824 61.045 0.779 RESID 105 (S): CB 62.704 62.704 62.779 -0.075 RESID 105 (S): H 8.473 8.473 7.777 0.696 RESID 106 (Y): N 123.457 123.457 119.731 3.726 RESID 106 (Y): HA 4.110 4.110 4.280 -0.170 RESID 106 (Y): C 178.447 178.447 178.376 0.071 RESID 106 (Y): CA 60.894 60.894 61.696 -0.802 RESID 106 (Y): CB 38.912 38.912 38.856 0.056 RESID 106 (Y): H 8.301 8.301 7.455 0.846 RESID 107 (L): N 119.240 119.240 117.834 1.406 RESID 107 (L): HA 3.705 3.705 4.183 -0.478 RESID 107 (L): C 179.123 179.123 178.795 0.328 RESID 107 (L): CA 57.949 57.949 57.942 0.007 RESID 107 (L): CB 40.696 40.696 41.263 -0.567 RESID 107 (L): H 8.547 8.547 7.588 0.959 RESID 108 (E): N 119.005 119.005 118.779 0.226 RESID 108 (E): HA 4.585 4.585 4.365 0.220 RESID 108 (E): C 178.348 178.348 178.128 0.220 RESID 108 (E): CA 58.654 58.654 57.816 0.839 RESID 108 (E): CB 30.190 30.190 29.720 0.470 RESID 108 (E): H 8.576 8.576 8.393 0.183 RESID 109 (G): N 105.353 105.353 107.202 -1.849 RESID 109 (G): C 174.390 174.390 173.451 0.939 RESID 109 (G): CA 45.229 45.229 44.614 0.615 RESID 109 (G): H 7.726 7.726 7.381 0.345 RESID 111 (T): HA 4.114 4.114 4.471 -0.357 RESID 111 (T): CA 64.024 64.024 63.206 0.818 RESID 111 (T): CB 68.900 68.900 69.615 -0.715 RESID 112 (A): HA 4.294 4.294 4.549 -0.255 RESID 112 (A): C 176.614 176.614 177.411 -0.797 RESID 112 (A): CA 52.678 52.678 51.970 0.708 RESID 112 (A): CB 18.862 18.862 19.866 -1.004 RESID 113 (S): N 113.402 113.402 112.067 1.335 RESID 113 (S): HA 4.073 4.073 4.149 -0.076 RESID 113 (S): C 174.486 174.486 173.802 0.684 RESID 113 (S): CA 58.596 58.596 58.971 -0.374 RESID 113 (S): CB 62.203 62.203 61.873 0.330 RESID 113 (S): H 8.107 8.107 8.245 -0.138 RESID 114 (L): N 119.004 119.004 119.955 -0.951 RESID 114 (L): HA 4.115 4.115 4.675 -0.560 RESID 114 (L): C 175.657 175.657 175.652 0.005 RESID 114 (L): CA 54.419 54.419 53.857 0.562 RESID 114 (L): CB 43.183 43.183 45.507 -2.324 RESID 114 (L): H 7.184 7.184 7.369 -0.185 RESID 115 (R): N 122.105 122.105 119.891 2.214 RESID 115 (R): HA 4.898 4.898 4.586 0.312 RESID 115 (R): C 176.534 176.534 174.459 2.075 RESID 115 (R): CA 54.453 54.453 55.649 -1.196 RESID 115 (R): CB 29.988 29.988 32.068 -2.080 RESID 115 (R): H 9.724 9.724 8.764 0.960 RESID 116 (A): N 131.894 131.894 127.565 4.329 RESID 116 (A): HA 6.227 6.227 4.971 1.256 RESID 116 (A): C 174.376 174.376 176.638 -2.262 RESID 116 (A): CA 50.044 50.044 50.779 -0.735 RESID 116 (A): CB 24.421 24.421 20.339 4.082 RESID 116 (A): H 9.955 9.955 8.356 1.599 RESID 117 (F): N 116.116 116.116 119.367 -3.251 RESID 117 (F): HA 4.766 4.766 5.002 -0.236 RESID 117 (F): C 172.358 172.358 173.815 -1.457 RESID 117 (F): CA 55.508 55.508 55.861 -0.353 RESID 117 (F): CB 41.139 41.139 40.919 0.220 RESID 117 (F): H 8.078 8.078 8.436 -0.358 RESID 118 (L): N 120.827 120.827 119.853 0.974 RESID 118 (L): C 175.450 175.450 176.582 -1.132 RESID 118 (L): CA 53.237 53.237 54.224 -0.987 RESID 118 (L): CB 40.511 40.511 42.926 -2.415 RESID 118 (L): H 8.249 8.249 8.483 -0.234 RESID 119 (Q): CA 57.033 57.033 54.952 2.081 RESID 120 (L): N 129.555 129.555 120.108 9.447 RESID 120 (L): HA 4.252 4.252 5.045 -0.793 RESID 120 (L): C 176.783 176.783 176.641 0.142 RESID 120 (L): CA 54.391 54.391 53.680 0.711 RESID 120 (L): CB 42.611 42.611 44.103 -1.492 RESID 120 (L): H 8.887 8.887 8.274 0.613 RESID 121 (R): N 122.844 122.844 120.686 2.158 RESID 121 (R): HA 3.447 3.447 4.181 -0.735 RESID 121 (R): C 175.707 175.707 175.426 0.281 RESID 121 (R): CA 55.792 55.792 56.390 -0.598 RESID 121 (R): CB 29.488 29.488 30.663 -1.175 RESID 121 (R): H 8.189 8.189 8.403 -0.214 RESID 122 (D): N 121.253 121.253 118.616 2.637 RESID 122 (D): HA 4.420 4.420 4.839 -0.419 RESID 122 (D): CA 53.749 53.749 52.720 1.029 RESID 122 (D): CB 41.493 41.493 43.499 -2.006 RESID 122 (D): H 7.347 7.347 8.326 -0.979 RESID 123 (A): N 124.178 124.178 126.651 -2.473 RESID 123 (A): HA 4.295 4.295 4.327 -0.032 RESID 123 (A): C 177.581 177.581 177.038 0.543 RESID 123 (A): CA 52.257 52.257 52.796 -0.539 RESID 123 (A): CB 19.436 19.436 19.048 0.388 RESID 123 (A): H 8.132 8.132 8.456 -0.324 RESID 124 (T): N 115.749 115.749 119.530 -3.781 RESID 124 (T): HA 4.458 4.458 4.687 -0.229 RESID 124 (T): C 173.228 173.228 174.521 -1.293 RESID 124 (T): CA 60.060 60.060 58.139 1.921 RESID 124 (T): CB 69.431 69.431 70.483 -1.052 RESID 124 (T): H 8.215 8.215 8.111 0.104 RESID 128 (A): HA 4.232 4.232 4.706 -0.474 RESID 128 (A): C 177.493 177.493 177.498 -0.005 RESID 128 (A): CA 52.299 52.299 50.877 1.422 RESID 128 (A): CB 19.270 19.270 18.436 0.834 RESID 129 (I): N 119.862 119.862 121.257 -1.395 RESID 129 (I): HA 4.064 4.064 4.132 -0.068 RESID 129 (I): C 176.394 176.394 175.771 0.623 RESID 129 (I): CA 61.118 61.118 61.374 -0.256 RESID 129 (I): CB 38.250 38.250 38.361 -0.111 RESID 129 (I): H 8.082 8.082 8.205 -0.123 RESID 130 (V): N 123.792 123.792 121.724 2.068 RESID 130 (V): HA 4.074 4.074 4.547 -0.473 RESID 130 (V): C 175.993 175.993 175.867 0.126 RESID 130 (V): CA 62.289 62.289 61.805 0.484 RESID 130 (V): CB 32.667 32.667 33.831 -1.164 RESID 130 (V): H 8.131 8.131 8.188 -0.057 RESID 136 (A): HA 4.167 4.167 4.039 0.128 RESID 136 (A): CA 54.496 54.496 54.720 -0.224 RESID 136 (A): CB 18.948 18.948 18.098 0.850 RESID 137 (L): N 119.739 119.739 118.927 0.812 RESID 137 (L): CB 41.563 41.563 41.647 -0.084 RESID 137 (L): H 8.370 8.370 7.837 0.533 RESID 139 (S): HA 4.585 4.585 4.301 0.284 RESID 139 (S): C 172.668 172.668 174.611 -1.943 RESID 139 (S): CA 58.298 58.298 59.746 -1.448 RESID 139 (S): CB 64.540 64.540 63.773 0.768 RESID 140 (S): N 112.587 112.587 115.801 -3.214 RESID 140 (S): HA 5.345 5.345 4.514 0.831 RESID 140 (S): C 174.766 174.766 175.121 -0.355 RESID 140 (S): CA 55.766 55.766 58.533 -2.767 RESID 140 (S): CB 66.394 66.394 64.440 1.954 RESID 140 (S): H 7.456 7.456 7.766 -0.310 RESID 141 (H): N 121.856 121.856 121.687 0.169 RESID 141 (H): HA 4.506 4.506 4.691 -0.185 RESID 141 (H): C 175.640 175.640 175.326 0.314 RESID 141 (H): CA 60.274 60.274 58.458 1.816 RESID 141 (H): CB 32.429 32.429 31.881 0.548 RESID 141 (H): H 7.473 7.473 8.930 -1.457 RESID 142 (C): N 110.991 110.991 115.979 -4.988 RESID 142 (C): HA 5.275 5.275 4.543 0.732 RESID 142 (C): C 174.362 174.362 172.422 1.940 RESID 142 (C): CA 56.113 56.113 58.594 -2.481 RESID 142 (C): CB 31.385 31.385 30.615 0.770 RESID 142 (C): H 7.804 7.804 7.453 0.351 RESID 143 (R): N 123.094 123.094 120.640 2.454 RESID 143 (R): HA 5.174 5.174 4.996 0.178 RESID 143 (R): C 174.735 174.735 174.865 -0.130 RESID 143 (R): CA 54.391 54.391 54.822 -0.431 RESID 143 (R): CB 33.087 33.087 34.746 -1.659 RESID 143 (R): H 8.869 8.869 8.488 0.381 RESID 144 (V): N 124.468 124.468 122.682 1.786 RESID 144 (V): HA 4.859 4.859 4.287 0.572 RESID 144 (V): C 175.013 175.013 173.971 1.042 RESID 144 (V): CA 59.762 59.762 61.759 -1.997 RESID 144 (V): CB 34.531 34.531 33.434 1.097 RESID 144 (V): H 8.834 8.834 8.176 0.658 RESID 145 (L): N 125.706 125.706 129.911 -4.205 RESID 145 (L): HA 4.679 4.679 5.189 -0.510 RESID 145 (L): C 173.219 173.219 175.295 -2.076 RESID 145 (L): CA 52.957 52.957 53.547 -0.590 RESID 145 (L): CB 42.374 42.374 44.746 -2.372 RESID 145 (L): H 7.606 7.606 7.858 -0.252 RESID 146 (L): N 128.106 128.106 123.158 4.948 RESID 146 (L): HA 4.516 4.516 4.862 -0.346 RESID 146 (L): C 172.850 172.850 175.153 -2.303 RESID 146 (L): CA 53.971 53.971 54.315 -0.344 RESID 146 (L): CB 40.883 40.883 42.773 -1.890 RESID 146 (L): H 8.387 8.387 7.910 0.477 RESID 147 (I): N 127.527 127.527 116.425 11.102 RESID 147 (I): HA 3.020 3.020 4.654 -1.634 RESID 147 (I): C 172.132 172.132 174.390 -2.258 RESID 147 (I): CA 63.327 63.327 60.043 3.284 RESID 147 (I): CB 35.498 35.498 41.157 -5.659 RESID 147 (I): H 8.814 8.814 7.720 1.094 RESID 148 (T): N 118.762 118.762 111.286 7.476 RESID 148 (T): C 174.584 174.584 174.260 0.324 RESID 148 (T): CA 58.211 58.211 58.468 -0.257 RESID 148 (T): CB 69.535 69.535 69.743 -0.208 RESID 148 (T): H 6.912 6.912 8.147 -1.235 RESID 149 (P): HA 4.208 4.208 4.347 -0.139 RESID 149 (P): C 179.695 179.695 178.277 1.418 RESID 149 (P): CA 66.025 66.025 64.889 1.136 RESID 149 (P): CB 31.559 31.559 31.680 -0.121 RESID 150 (G): N 105.134 105.134 105.929 -0.795 RESID 150 (G): C 176.935 176.935 175.365 1.570 RESID 150 (G): CA 46.918 46.918 45.412 1.506 RESID 150 (G): H 8.405 8.405 8.186 0.219 RESID 151 (F): N 124.888 124.888 119.571 5.317 RESID 151 (F): HA 4.240 4.240 4.379 -0.139 RESID 151 (F): C 176.815 176.815 177.933 -1.118 RESID 151 (F): CA 61.221 61.221 58.989 2.232 RESID 151 (F): CB 40.348 40.348 39.425 0.923 RESID 151 (F): H 8.308 8.308 8.066 0.242 RESID 152 (L): N 112.498 112.498 118.216 -5.718 RESID 152 (L): HA 4.011 4.011 4.300 -0.289 RESID 152 (L): C 177.698 177.698 176.771 0.927 RESID 152 (L): CA 56.477 56.477 56.526 -0.049 RESID 152 (L): CB 41.368 41.368 41.737 -0.369 RESID 152 (L): H 7.641 7.641 7.883 -0.242 RESID 153 (Q): N 114.736 114.736 116.767 -2.031 RESID 153 (Q): HA 4.322 4.322 4.124 0.198 RESID 153 (Q): C 174.854 174.854 176.140 -1.286 RESID 153 (Q): CA 55.196 55.196 56.818 -1.622 RESID 153 (Q): CB 29.661 29.661 28.529 1.132 RESID 153 (Q): H 7.250 7.250 8.010 -0.760 RESID 154 (D): N 123.331 123.331 122.550 0.781 RESID 154 (D): HA 5.113 5.113 4.731 0.382 RESID 154 (D): C 174.343 174.343 176.251 -1.908 RESID 154 (D): CA 50.752 50.752 54.188 -3.436 RESID 154 (D): CB 43.223 43.223 41.347 1.875 RESID 154 (D): H 7.402 7.402 7.482 -0.080 RESID 155 (P): HA 4.105 4.105 4.469 -0.364 RESID 155 (P): C 179.251 179.251 178.212 1.039 RESID 155 (P): CA 65.219 65.219 65.198 0.021 RESID 155 (P): CB 32.301 32.301 32.213 0.088 RESID 156 (W): N 120.289 120.289 121.260 -0.971 RESID 156 (W): HA 4.238 4.238 4.392 -0.154 RESID 156 (W): C 178.474 178.474 178.045 0.429 RESID 156 (W): CA 62.196 62.196 61.202 0.994 RESID 156 (W): CB 28.856 28.856 28.931 -0.075 RESID 156 (W): H 8.264 8.264 8.335 -0.071 RESID 157 (C): N 120.377 120.377 117.626 2.751 RESID 157 (C): HA 5.470 5.470 4.069 1.401 RESID 157 (C): C 176.357 176.357 176.864 -0.507 RESID 157 (C): CA 63.840 63.840 63.244 0.596 RESID 157 (C): CB 25.771 25.771 26.565 -0.794 RESID 157 (C): H 7.722 7.722 8.812 -1.090 RESID 158 (K): N 118.119 118.119 121.459 -3.340 RESID 158 (K): HA 3.566 3.566 4.049 -0.483 RESID 158 (K): C 178.199 178.199 177.748 0.451 RESID 158 (K): CA 60.366 60.366 58.503 1.863 RESID 158 (K): CB 31.575 31.575 31.582 -0.007 RESID 158 (K): H 8.218 8.218 7.626 0.592 RESID 159 (Y): N 119.640 119.640 116.405 3.235 RESID 159 (Y): HA 4.029 4.029 4.203 -0.174 RESID 159 (Y): C 177.653 177.653 178.535 -0.882 RESID 159 (Y): CA 61.453 61.453 60.897 0.556 RESID 159 (Y): CB 37.566 37.566 38.563 -0.997 RESID 159 (Y): H 7.653 7.653 8.279 -0.626 RESID 160 (Q): N 117.679 117.679 118.439 -0.760 RESID 160 (Q): HA 3.365 3.365 3.988 -0.623 RESID 160 (Q): C 179.001 179.001 177.641 1.360 RESID 160 (Q): CA 57.662 57.662 57.734 -0.072 RESID 160 (Q): CB 27.700 27.700 29.070 -1.370 RESID 160 (Q): H 7.681 7.681 7.959 -0.278 RESID 161 (M): N 118.199 118.199 117.691 0.508 RESID 161 (M): HA 3.694 3.694 4.384 -0.690 RESID 161 (M): C 176.401 176.401 177.198 -0.797 RESID 161 (M): CA 59.216 59.216 57.350 1.866 RESID 161 (M): CB 33.409 33.409 32.223 1.186 RESID 161 (M): H 8.180 8.180 8.219 -0.039 RESID 162 (L): N 118.957 118.957 118.411 0.546 RESID 162 (L): HA 3.837 3.837 3.887 -0.050 RESID 162 (L): C 180.283 180.283 177.765 2.518 RESID 162 (L): CA 57.917 57.917 57.491 0.426 RESID 162 (L): CB 40.995 40.995 41.085 -0.090 RESID 162 (L): H 8.075 8.075 7.228 0.847 RESID 163 (Q): N 118.336 118.336 117.750 0.586 RESID 163 (Q): HA 3.705 3.705 4.083 -0.378 RESID 163 (Q): C 177.777 177.777 177.577 0.200 RESID 163 (Q): CA 58.413 58.413 58.212 0.201 RESID 163 (Q): CB 28.600 28.600 28.215 0.386 RESID 163 (Q): H 7.942 7.942 7.786 0.156 RESID 164 (A): N 119.959 119.959 120.911 -0.952 RESID 164 (A): HA 4.042 4.042 4.263 -0.221 RESID 164 (A): C 179.262 179.262 178.730 0.532 RESID 164 (A): CA 53.989 53.989 53.485 0.504 RESID 164 (A): CB 18.630 18.630 18.869 -0.239 RESID 164 (A): H 7.799 7.799 7.863 -0.064 RESID 165 (L): N 114.998 114.998 117.147 -2.149 RESID 165 (L): HA 4.236 4.236 4.241 -0.005 RESID 165 (L): C 177.607 177.607 177.745 -0.138 RESID 165 (L): CA 55.779 55.779 57.107 -1.328 RESID 165 (L): CB 41.445 41.445 42.813 -1.368 RESID 165 (L): H 7.845 7.845 7.405 0.440 RESID 166 (T): N 111.635 111.635 108.074 3.561 RESID 166 (T): HA 4.257 4.257 4.421 -0.164 RESID 166 (T): C 174.392 174.392 175.897 -1.505 RESID 166 (T): CA 62.567 62.567 62.861 -0.294 RESID 166 (T): CB 69.866 69.866 70.918 -1.052 RESID 166 (T): H 7.411 7.411 7.835 -0.424 RESID 167 (E): N 122.576 122.576 123.973 -1.397 RESID 167 (E): HA 4.154 4.154 4.278 -0.124 RESID 167 (E): C 175.948 175.948 174.986 0.962 RESID 167 (E): CA 56.784 56.784 55.963 0.821 RESID 167 (E): CB 30.233 30.233 28.455 1.778 RESID 167 (E): H 7.887 7.887 8.033 -0.146 RESID 168 (A): N 125.918 125.918 123.536 2.382 RESID 168 (A): HA 4.504 4.504 4.783 -0.279 RESID 168 (A): C 175.126 175.126 175.312 -0.186 RESID 168 (A): CA 51.062 51.062 49.428 1.634 RESID 168 (A): CB 18.100 18.100 19.521 -1.421 RESID 168 (A): H 8.298 8.298 7.954 0.344 RESID 170 (G): CA 45.244 45.244 44.972 0.272 RESID 171 (A): N 123.789 123.789 123.001 0.788 RESID 171 (A): HA 4.321 4.321 4.596 -0.275 RESID 171 (A): C 177.454 177.454 177.022 0.432 RESID 171 (A): CA 52.252 52.252 50.867 1.385 RESID 171 (A): CB 19.509 19.509 20.015 -0.506 RESID 171 (A): H 7.976 7.976 7.510 0.466 RESID 172 (E): N 120.476 120.476 118.795 1.681 RESID 172 (E): HA 4.295 4.295 4.031 0.264 RESID 172 (E): C 176.722 176.722 176.442 0.280 RESID 172 (E): CA 57.023 57.023 57.260 -0.237 RESID 172 (E): CB 30.245 30.245 29.694 0.551 RESID 172 (E): H 8.496 8.496 8.402 0.094 RESID 173 (G): N 110.561 110.561 108.059 2.502 RESID 173 (G): C 173.221 173.221 174.189 -0.968 RESID 173 (G): CA 45.197 45.197 44.301 0.896 RESID 173 (G): H 8.224 8.224 8.334 -0.110 RESID 174 (C): N 116.706 116.706 119.000 -2.294 RESID 174 (C): HA 4.447 4.447 4.684 -0.237 RESID 174 (C): C 173.522 173.522 174.027 -0.505 RESID 174 (C): CA 58.884 58.884 57.877 1.007 RESID 174 (C): CB 28.608 28.608 29.652 -1.044 RESID 174 (C): H 7.611 7.611 8.341 -0.730 RESID 175 (T): N 123.215 123.215 112.845 10.370 RESID 175 (T): HA 4.921 4.921 4.770 0.151 RESID 175 (T): C 173.513 173.513 174.232 -0.719 RESID 175 (T): CA 62.024 62.024 60.932 1.092 RESID 175 (T): CB 69.021 69.021 71.018 -1.997 RESID 175 (T): H 8.584 8.584 8.448 0.136 RESID 176 (I): N 127.792 127.792 115.270 12.522 RESID 176 (I): HA 4.448 4.448 4.787 -0.339 RESID 176 (I): C 172.845 172.845 174.008 -1.163 RESID 176 (I): CA 58.292 58.292 57.502 0.790 RESID 176 (I): CB 41.048 41.048 38.892 2.156 RESID 176 (I): H 9.262 9.262 7.781 1.481 RESID 177 (P): HA 4.563 4.563 4.707 -0.144 RESID 177 (P): C 173.505 173.505 175.904 -2.399 RESID 177 (P): CA 61.567 61.567 62.424 -0.857 RESID 177 (P): CB 31.603 31.603 32.157 -0.554 RESID 178 (L): N 129.143 129.143 127.766 1.377 RESID 178 (L): HA 4.905 4.905 4.656 0.249 RESID 178 (L): C 173.590 173.590 175.043 -1.453 RESID 178 (L): CA 53.464 53.464 53.566 -0.102 RESID 178 (L): CB 43.936 43.936 42.858 1.078 RESID 178 (L): H 8.946 8.946 7.943 1.003 RESID 179 (L): N 127.853 127.853 126.985 0.868 RESID 179 (L): HA 4.721 4.721 4.787 -0.066 RESID 179 (L): C 176.082 176.082 176.251 -0.169 RESID 179 (L): CA 53.465 53.465 53.467 -0.002 RESID 179 (L): CB 40.973 40.973 44.611 -3.638 RESID 179 (L): H 8.664 8.664 7.968 0.696 RESID 180 (S): N 118.766 118.766 119.015 -0.249 RESID 180 (S): C 173.905 173.905 174.411 -0.506 RESID 180 (S): CA 56.727 56.727 57.210 -0.483 RESID 180 (S): CB 64.086 64.086 65.836 -1.750 RESID 180 (S): H 8.430 8.430 8.332 0.098 RESID 181 (G): C 173.975 173.975 174.561 -0.586 RESID 181 (G): CA 46.084 46.084 45.316 0.768 RESID 182 (L): N 118.541 118.541 123.546 -5.005 RESID 182 (L): HA 4.531 4.531 4.506 0.025 RESID 182 (L): C 176.673 176.673 176.440 0.233 RESID 182 (L): CA 53.432 53.432 54.764 -1.332 RESID 182 (L): CB 45.065 45.065 42.347 2.717 RESID 182 (L): H 7.555 7.555 8.080 -0.525 RESID 185 (A): HA 3.977 3.977 4.543 -0.566 RESID 185 (A): C 177.699 177.699 177.065 0.634 RESID 185 (A): CA 53.599 53.599 52.423 1.176 RESID 185 (A): CB 18.299 18.299 17.679 0.620 RESID 186 (A): N 119.520 119.520 122.470 -2.950 RESID 186 (A): HA 4.305 4.305 4.419 -0.114 RESID 186 (A): C 176.907 176.907 176.837 0.070 RESID 186 (A): CA 51.046 51.046 52.172 -1.126 RESID 186 (A): CB 19.892 19.892 19.170 0.722 RESID 186 (A): H 7.671 7.671 7.745 -0.074 RESID 187 (Y): N 120.874 120.874 119.901 0.973 RESID 187 (Y): HA 4.247 4.247 4.504 -0.257 RESID 187 (Y): C 174.557 174.557 174.578 -0.021 RESID 187 (Y): CA 54.891 54.891 55.403 -0.512 RESID 187 (Y): CB 35.746 35.746 38.275 -2.529 RESID 187 (Y): H 7.379 7.379 7.882 -0.503 RESID 189 (P): HA 4.131 4.131 4.306 -0.175 RESID 189 (P): C 178.528 178.528 178.520 0.008 RESID 189 (P): CA 64.545 64.545 64.977 -0.432 RESID 189 (P): CB 31.717 31.717 31.943 -0.226 RESID 190 (E): N 118.023 118.023 118.284 -0.261 RESID 190 (E): HA 3.882 3.882 4.074 -0.192 RESID 190 (E): C 177.232 177.232 177.567 -0.335 RESID 190 (E): CA 59.673 59.673 59.208 0.465 RESID 190 (E): CB 28.524 28.524 29.015 -0.491 RESID 190 (E): H 9.758 9.758 8.743 1.015 RESID 191 (L): N 115.896 115.896 117.668 -1.772 RESID 191 (L): HA 4.100 4.100 4.466 -0.366 RESID 191 (L): CA 55.026 55.026 54.293 0.733 RESID 191 (L): CB 41.311 41.311 40.837 0.474 RESID 191 (L): H 7.354 7.354 7.541 -0.187 RESID 197 (V): CB 27.462 27.462 31.146 -3.684 RESID 198 (D): HA 4.646 4.646 4.436 0.210 RESID 198 (D): C 176.459 176.459 177.056 -0.597 RESID 198 (D): CA 53.739 53.739 55.618 -1.879 RESID 198 (D): CB 41.627 41.627 41.472 0.155 RESID 199 (G): N 115.611 115.611 107.954 7.657 RESID 199 (G): C 174.025 174.025 173.395 0.630 RESID 199 (G): CA 46.239 46.239 44.691 1.548 RESID 199 (G): H 8.716 8.716 8.417 0.299 RESID 200 (R): N 118.896 118.896 120.728 -1.832 RESID 200 (R): C 176.960 176.960 175.688 1.272 RESID 200 (R): CA 56.513 56.513 57.149 -0.636 RESID 200 (R): CB 30.551 30.551 31.191 -0.640 RESID 200 (R): H 7.932 7.932 8.167 -0.235 RESID 203 (D): HA 5.018 5.018 4.469 0.549 RESID 203 (D): C 178.018 178.018 176.963 1.055 RESID 203 (D): CA 52.661 52.661 54.648 -1.987 RESID 203 (D): CB 40.582 40.582 40.978 -0.396 RESID 204 (G): N 108.943 108.943 105.022 3.921 RESID 204 (G): C 174.311 174.311 174.744 -0.433 RESID 204 (G): CA 46.221 46.221 44.651 1.571 RESID 204 (G): H 7.933 7.933 7.914 0.019 RESID 205 (G): N 103.691 103.691 106.216 -2.525 RESID 205 (G): C 174.783 174.783 175.060 -0.277 RESID 205 (G): CA 44.981 44.981 45.606 -0.625 RESID 205 (G): H 7.590 7.590 8.252 -0.662 RESID 206 (F): N 120.850 120.850 121.372 -0.522 RESID 206 (F): C 177.316 177.316 177.159 0.157 RESID 206 (F): CA 59.111 59.111 60.397 -1.286 RESID 206 (F): CB 34.454 34.454 39.075 -4.621 RESID 206 (F): H 7.433 7.433 7.863 -0.430 RESID 207 (R): HA 4.271 4.271 3.591 0.680 RESID 207 (R): CA 60.279 60.279 58.518 1.761 RESID 207 (R): CB 29.384 29.384 29.167 0.217 RESID 208 (Q): N 118.275 118.275 118.416 -0.141 RESID 208 (Q): HA 4.036 4.036 4.003 0.033 RESID 208 (Q): C 180.004 180.004 177.929 2.075 RESID 208 (Q): CA 59.330 59.330 58.706 0.624 RESID 208 (Q): CB 29.516 29.516 27.890 1.626 RESID 208 (Q): H 8.320 8.320 7.972 0.348 RESID 209 (V): N 121.258 121.258 120.098 1.160 RESID 209 (V): HA 3.528 3.528 3.540 -0.012 RESID 209 (V): C 176.536 176.536 176.896 -0.360 RESID 209 (V): CA 67.469 67.469 66.282 1.187 RESID 209 (V): CB 31.019 31.019 31.637 -0.618 RESID 209 (V): H 8.269 8.269 7.894 0.375 RESID 210 (K): N 120.470 120.470 119.034 1.436 RESID 210 (K): HA 3.503 3.503 3.927 -0.424 RESID 210 (K): C 178.066 178.066 178.377 -0.311 RESID 210 (K): CA 61.018 61.018 59.630 1.388 RESID 210 (K): CB 32.018 32.018 32.016 0.002 RESID 210 (K): H 8.227 8.227 7.828 0.399 RESID 211 (E): N 117.072 117.072 118.268 -1.196 RESID 211 (E): HA 3.892 3.892 4.039 -0.147 RESID 211 (E): C 178.952 178.952 178.447 0.505 RESID 211 (E): CA 59.375 59.375 58.791 0.584 RESID 211 (E): CB 29.266 29.266 29.052 0.214 RESID 211 (E): H 8.661 8.661 7.448 1.213 RESID 212 (A): N 123.215 123.215 122.306 0.909 RESID 212 (A): HA 4.007 4.007 3.948 0.059 RESID 212 (A): C 180.717 180.717 179.867 0.850 RESID 212 (A): CA 55.289 55.289 55.084 0.205 RESID 212 (A): CB 18.026 18.026 18.265 -0.239 RESID 212 (A): H 8.037 8.037 7.660 0.377 RESID 213 (V): N 121.109 121.109 118.443 2.666 RESID 213 (V): HA 3.755 3.755 3.853 -0.098 RESID 213 (V): C 178.113 178.113 177.343 0.770 RESID 213 (V): CA 65.937 65.937 64.603 1.334 RESID 213 (V): CB 31.543 31.543 32.013 -0.470 RESID 213 (V): H 8.302 8.302 7.368 0.934 RESID 214 (M): N 117.106 117.106 118.675 -1.569 RESID 214 (M): HA 4.050 4.050 4.252 -0.202 RESID 214 (M): C 179.115 179.115 177.446 1.669 RESID 214 (M): CA 58.016 58.016 58.124 -0.108 RESID 214 (M): CB 30.286 30.286 31.614 -1.328 RESID 214 (M): H 8.374 8.374 7.446 0.928 RESID 215 (R): N 119.366 119.366 117.490 1.876 RESID 215 (R): HA 3.925 3.925 4.024 -0.099 RESID 215 (R): C 178.995 178.995 177.887 1.108 RESID 215 (R): CA 59.685 59.685 57.644 2.041 RESID 215 (R): CB 29.673 29.673 29.061 0.612 RESID 215 (R): H 8.214 8.214 7.613 0.601 RESID 216 (Y): N 119.622 119.622 120.019 -0.397 RESID 216 (Y): HA 4.113 4.113 4.309 -0.196 RESID 216 (Y): C 179.316 179.316 177.514 1.802 RESID 216 (Y): CA 62.067 62.067 60.850 1.217 RESID 216 (Y): CB 38.004 38.004 38.440 -0.436 RESID 216 (Y): H 7.561 7.561 7.507 0.054 RESID 217 (L): N 119.966 119.966 117.308 2.658 RESID 217 (L): HA 3.486 3.486 3.653 -0.167 RESID 217 (L): C 179.705 179.705 178.750 0.955 RESID 217 (L): CA 57.590 57.590 56.684 0.906 RESID 217 (L): CB 40.983 40.983 41.363 -0.380 RESID 217 (L): H 8.656 8.656 7.348 1.308 RESID 218 (Q): N 117.026 117.026 118.822 -1.796 RESID 218 (Q): HA 3.985 3.985 4.008 -0.023 RESID 218 (Q): C 177.092 177.092 178.249 -1.157 RESID 218 (Q): CA 57.702 57.702 58.462 -0.760 RESID 218 (Q): CB 28.273 28.273 27.790 0.483 RESID 218 (Q): H 7.808 7.808 7.907 -0.099 RESID 219 (T): N 109.130 109.130 113.972 -4.842 RESID 219 (T): HA 4.180 4.180 4.237 -0.057 RESID 219 (T): C 174.675 174.675 174.742 -0.067 RESID 219 (T): CA 62.634 62.634 63.819 -1.185 RESID 219 (T): CB 69.779 69.779 68.835 0.944 RESID 219 (T): H 7.553 7.553 7.420 0.133 RESID 220 (L): N 121.510 121.510 118.615 2.895 RESID 220 (L): HA 4.133 4.133 4.796 -0.663 RESID 220 (L): C 176.562 176.562 175.987 0.575 RESID 220 (L): CA 54.529 54.529 53.603 0.926 RESID 220 (L): CB 41.418 41.418 42.062 -0.644 RESID 220 (L): H 6.886 6.886 7.835 -0.949 N HA C CA CB H RESID 83 (S): -2.001 -0.256 -0.550 0.967 -0.393 -0.959 RESID 84 (K): -1.821 ----- 0.858 -1.405 3.124 -0.579 RESID 85 (D): 1.374 ----- ----- ----- ----- -0.060 RESID 86 (Y): -6.614 -0.202 ----- -0.488 0.392 -0.194 RESID 87 (D): -3.822 0.008 0.603 2.546 0.855 0.092 RESID 88 (V): -0.534 -0.125 -1.429 -0.235 0.036 0.583 RESID 89 (C): 1.340 -0.119 1.939 -0.516 -1.222 0.013 RESID 90 (V): 0.776 0.095 -0.886 1.192 0.661 0.987 RESID 91 (C): 0.027 0.284 -0.503 0.308 0.698 0.647 RESID 92 (H): 0.749 0.582 -0.011 -0.140 3.231 0.783 RESID 93 (S): 3.955 ----- ----- 0.965 0.244 2.270 RESID 94 (E): ----- 0.044 0.507 2.006 0.127 ----- RESID 95 (E): -2.157 0.049 -0.222 -0.272 0.955 0.836 RESID 96 (D): -0.558 0.167 -2.324 0.057 1.883 -0.049 RESID 97 (L): 0.420 -0.932 -0.769 0.458 0.594 -0.320 RESID 98 (V): -1.429 -0.282 -0.207 1.800 0.294 0.279 RESID 99 (A): -0.698 0.087 0.280 -0.205 0.105 -0.079 RESID 100 (A): -1.702 0.546 0.127 -0.146 0.826 -0.124 RESID 101 (Q): 1.012 -0.208 1.557 -0.071 -0.291 0.708 RESID 102 (D): 1.226 -0.018 0.689 0.714 -1.166 1.277 RESID 103 (L): 3.524 -0.894 -1.064 -0.179 -1.938 0.404 RESID 104 (V): 1.746 -0.486 0.057 2.465 -0.324 0.131 RESID 105 (S): -0.765 -0.062 1.603 0.779 -0.075 0.696 RESID 106 (Y): 3.726 -0.170 0.071 -0.802 0.056 0.846 RESID 107 (L): 1.406 -0.478 0.328 0.007 -0.567 0.959 RESID 108 (E): 0.226 0.220 0.220 0.839 0.470 0.183 RESID 109 (G): -1.849 ----- 0.939 0.615 ----- 0.345 RESID 111 (T): ----- -0.357 ----- 0.818 -0.715 ----- RESID 112 (A): ----- -0.255 -0.797 0.708 -1.004 ----- RESID 113 (S): 1.335 -0.076 0.684 -0.374 0.330 -0.138 RESID 114 (L): -0.951 -0.560 0.005 0.562 -2.324 -0.185 RESID 115 (R): 2.214 0.312 2.075 -1.196 -2.080 0.960 RESID 116 (A): 4.329 1.256 -2.262 -0.735 4.082 1.599 RESID 117 (F): -3.251 -0.236 -1.457 -0.353 0.220 -0.358 RESID 118 (L): 0.974 ----- -1.132 -0.987 -2.415 -0.234 RESID 119 (Q): ----- ----- ----- 2.081 ----- ----- RESID 120 (L): 9.447 -0.793 0.142 0.711 -1.492 0.613 RESID 121 (R): 2.158 -0.735 0.281 -0.598 -1.175 -0.214 RESID 122 (D): 2.637 -0.419 ----- 1.029 -2.006 -0.979 RESID 123 (A): -2.473 -0.032 0.543 -0.539 0.388 -0.324 RESID 124 (T): -3.781 -0.229 -1.293 1.921 -1.052 0.104 RESID 128 (A): ----- -0.474 -0.005 1.422 0.834 ----- RESID 129 (I): -1.395 -0.068 0.623 -0.256 -0.111 -0.123 RESID 130 (V): 2.068 -0.473 0.126 0.484 -1.164 -0.057 RESID 136 (A): ----- 0.128 ----- -0.224 0.850 ----- RESID 137 (L): 0.812 ----- ----- ----- -0.084 0.533 RESID 139 (S): ----- 0.284 -1.943 -1.448 0.768 ----- RESID 140 (S): -3.214 0.831 -0.355 -2.767 1.954 -0.310 RESID 141 (H): 0.169 -0.185 0.314 1.816 0.548 -1.457 RESID 142 (C): -4.988 0.732 1.940 -2.481 0.770 0.351 RESID 143 (R): 2.454 0.178 -0.130 -0.431 -1.659 0.381 RESID 144 (V): 1.786 0.572 1.042 -1.997 1.097 0.658 RESID 145 (L): -4.205 -0.510 -2.076 -0.590 -2.372 -0.252 RESID 146 (L): 4.948 -0.346 -2.303 -0.344 -1.890 0.477 RESID 147 (I): 11.102 -1.634 -2.258 3.284 -5.659 1.094 RESID 148 (T): 7.476 ----- 0.324 -0.257 -0.208 -1.235 RESID 149 (P): ----- -0.139 1.418 1.136 -0.121 ----- RESID 150 (G): -0.795 ----- 1.570 1.506 ----- 0.219 RESID 151 (F): 5.317 -0.139 -1.118 2.232 0.923 0.242 RESID 152 (L): -5.718 -0.289 0.927 -0.049 -0.369 -0.242 RESID 153 (Q): -2.031 0.198 -1.286 -1.622 1.132 -0.760 RESID 154 (D): 0.781 0.382 -1.908 -3.436 1.875 -0.080 RESID 155 (P): ----- -0.364 1.039 0.021 0.088 ----- RESID 156 (W): -0.971 -0.154 0.429 0.994 -0.075 -0.071 RESID 157 (C): 2.751 1.401 -0.507 0.596 -0.794 -1.090 RESID 158 (K): -3.340 -0.483 0.451 1.863 -0.007 0.592 RESID 159 (Y): 3.235 -0.174 -0.882 0.556 -0.997 -0.626 RESID 160 (Q): -0.760 -0.623 1.360 -0.072 -1.370 -0.278 RESID 161 (M): 0.508 -0.690 -0.797 1.866 1.186 -0.039 RESID 162 (L): 0.546 -0.050 2.518 0.426 -0.090 0.847 RESID 163 (Q): 0.586 -0.378 0.200 0.201 0.386 0.156 RESID 164 (A): -0.952 -0.221 0.532 0.504 -0.239 -0.064 RESID 165 (L): -2.149 -0.005 -0.138 -1.328 -1.368 0.440 RESID 166 (T): 3.561 -0.164 -1.505 -0.294 -1.052 -0.424 RESID 167 (E): -1.397 -0.124 0.962 0.821 1.778 -0.146 RESID 168 (A): 2.382 -0.279 -0.186 1.634 -1.421 0.344 RESID 170 (G): ----- ----- ----- 0.272 ----- ----- RESID 171 (A): 0.788 -0.275 0.432 1.385 -0.506 0.466 RESID 172 (E): 1.681 0.264 0.280 -0.237 0.551 0.094 RESID 173 (G): 2.502 ----- -0.968 0.896 ----- -0.110 RESID 174 (C): -2.294 -0.237 -0.505 1.007 -1.044 -0.730 RESID 175 (T): 10.370 0.151 -0.719 1.092 -1.997 0.136 RESID 176 (I): 12.522 -0.339 -1.163 0.790 2.156 1.481 RESID 177 (P): ----- -0.144 -2.399 -0.857 -0.554 ----- RESID 178 (L): 1.377 0.249 -1.453 -0.102 1.078 1.003 RESID 179 (L): 0.868 -0.066 -0.169 -0.002 -3.638 0.696 RESID 180 (S): -0.249 ----- -0.506 -0.483 -1.750 0.098 RESID 181 (G): ----- ----- -0.586 0.768 ----- ----- RESID 182 (L): -5.005 0.025 0.233 -1.332 2.717 -0.525 RESID 185 (A): ----- -0.566 0.634 1.176 0.620 ----- RESID 186 (A): -2.950 -0.114 0.070 -1.126 0.722 -0.074 RESID 187 (Y): 0.973 -0.257 -0.021 -0.512 -2.529 -0.503 RESID 189 (P): ----- -0.175 0.008 -0.432 -0.226 ----- RESID 190 (E): -0.261 -0.192 -0.335 0.465 -0.491 1.015 RESID 191 (L): -1.772 -0.366 ----- 0.733 0.474 -0.187 RESID 197 (V): ----- ----- ----- ----- -3.684 ----- RESID 198 (D): ----- 0.210 -0.597 -1.879 0.155 ----- RESID 199 (G): 7.657 ----- 0.630 1.548 ----- 0.299 RESID 200 (R): -1.832 ----- 1.272 -0.636 -0.640 -0.235 RESID 203 (D): ----- 0.549 1.055 -1.987 -0.396 ----- RESID 204 (G): 3.921 ----- -0.433 1.571 ----- 0.019 RESID 205 (G): -2.525 ----- -0.277 -0.625 ----- -0.662 RESID 206 (F): -0.522 ----- 0.157 -1.286 -4.621 -0.430 RESID 207 (R): ----- 0.680 ----- 1.761 0.217 ----- RESID 208 (Q): -0.141 0.033 2.075 0.624 1.626 0.348 RESID 209 (V): 1.160 -0.012 -0.360 1.187 -0.618 0.375 RESID 210 (K): 1.436 -0.424 -0.311 1.388 0.002 0.399 RESID 211 (E): -1.196 -0.147 0.505 0.584 0.214 1.213 RESID 212 (A): 0.909 0.059 0.850 0.205 -0.239 0.377 RESID 213 (V): 2.666 -0.098 0.770 1.334 -0.470 0.934 RESID 214 (M): -1.569 -0.202 1.669 -0.108 -1.328 0.928 RESID 215 (R): 1.876 -0.099 1.108 2.041 0.612 0.601 RESID 216 (Y): -0.397 -0.196 1.802 1.217 -0.436 0.054 RESID 217 (L): 2.658 -0.167 0.955 0.906 -0.380 1.308 RESID 218 (Q): -1.796 -0.023 -1.157 -0.760 0.483 -0.099 RESID 219 (T): -4.842 -0.057 -0.067 -1.185 0.944 0.133 RESID 220 (L): 2.895 -0.663 0.575 0.926 -0.644 -0.949 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 99 Average Difference: -0.583 +/- 3.383 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 115 Average Difference: 0.084 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 106 Average Difference: 0.006 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 115 Average Difference: -0.242 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 108 Average Difference: 0.222 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 99 Average Difference: -0.172 +/- 0.642 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.762 0.041 RESID 82 (W): C 175.458 175.458 176.635 -1.177 RESID 82 (W): CA 55.726 55.726 56.267 -0.541 RESID 82 (W): CB 28.292 28.292 29.921 -1.629 RESID 83 (S): N 115.142 115.142 117.142 -2.000 RESID 83 (S): HA 4.341 4.341 4.543 -0.202 RESID 83 (S): C 173.515 173.515 174.300 -0.785 RESID 83 (S): CA 60.090 60.090 59.526 0.564 RESID 83 (S): CB 63.720 63.720 63.859 -0.139 RESID 83 (S): H 7.703 7.703 8.602 -0.899 RESID 84 (K): N 117.459 117.459 120.096 -2.637 RESID 84 (K): C 175.682 175.682 175.502 0.180 RESID 84 (K): CA 54.556 54.556 55.777 -1.221 RESID 84 (K): CB 35.909 35.909 33.258 2.651 RESID 84 (K): H 7.051 7.051 7.740 -0.689 RESID 85 (D): N 120.354 120.354 119.127 1.227 RESID 85 (D): H 8.430 8.430 8.586 -0.156 RESID 86 (Y): N 111.899 111.899 118.064 -6.165 RESID 86 (Y): HA 4.625 4.625 4.806 -0.181 RESID 86 (Y): CA 56.601 56.601 56.766 -0.165 RESID 86 (Y): CB 41.643 41.643 41.527 0.116 RESID 86 (Y): H 7.789 7.789 7.807 -0.018 RESID 87 (D): N 118.283 118.283 122.387 -4.104 RESID 87 (D): HA 5.108 5.108 5.162 -0.054 RESID 87 (D): C 176.004 176.004 175.440 0.564 RESID 87 (D): CA 57.287 57.287 54.856 2.431 RESID 87 (D): CB 44.463 44.463 44.110 0.353 RESID 87 (D): H 9.478 9.478 9.470 0.008 RESID 88 (V): N 116.247 116.247 117.531 -1.284 RESID 88 (V): HA 4.794 4.794 4.776 0.018 RESID 88 (V): C 172.171 172.171 173.177 -1.006 RESID 88 (V): CA 60.265 60.265 60.939 -0.674 RESID 88 (V): CB 36.044 36.044 36.291 -0.247 RESID 88 (V): H 8.396 8.396 7.796 0.600 RESID 89 (C): N 125.782 125.782 123.841 1.941 RESID 89 (C): HA 4.498 4.498 4.673 -0.175 RESID 89 (C): C 174.512 174.512 172.417 2.095 RESID 89 (C): CA 55.754 55.754 55.411 0.343 RESID 89 (C): CB 28.721 28.721 30.417 -1.696 RESID 89 (C): H 8.214 8.214 8.151 0.063 RESID 90 (V): N 129.031 129.031 126.703 2.328 RESID 90 (V): HA 4.535 4.535 4.617 -0.082 RESID 90 (V): C 173.477 173.477 174.234 -0.757 RESID 90 (V): CA 61.937 61.937 60.496 1.441 RESID 90 (V): CB 32.952 32.952 33.462 -0.510 RESID 90 (V): H 8.779 8.779 7.882 0.897 RESID 91 (C): N 130.380 130.380 130.150 0.230 RESID 91 (C): HA 4.950 4.950 4.765 0.185 RESID 91 (C): C 172.763 172.763 173.391 -0.628 RESID 91 (C): CA 58.151 58.151 57.316 0.835 RESID 91 (C): CB 28.404 28.404 27.036 1.368 RESID 91 (C): H 9.138 9.138 8.354 0.784 RESID 92 (H): N 125.262 125.262 124.748 0.514 RESID 92 (H): HA 5.514 5.514 4.879 0.635 RESID 92 (H): C 173.125 173.125 173.363 -0.238 RESID 92 (H): CA 53.678 53.678 54.428 -0.750 RESID 92 (H): CB 34.880 34.880 31.548 3.332 RESID 92 (H): H 8.985 8.985 8.416 0.569 RESID 93 (S): N 118.636 118.636 114.805 3.831 RESID 93 (S): CA 58.312 58.312 57.413 0.899 RESID 93 (S): CB 64.958 64.958 63.926 1.032 RESID 93 (S): H 10.453 10.453 8.691 1.762 RESID 94 (E): HA 4.025 4.025 3.927 0.098 RESID 94 (E): C 178.683 178.683 178.424 0.259 RESID 94 (E): CA 60.451 60.451 58.524 1.927 RESID 94 (E): CB 29.496 29.496 29.439 0.057 RESID 95 (E): N 117.324 117.324 119.260 -1.936 RESID 95 (E): HA 4.230 4.230 4.125 0.105 RESID 95 (E): C 176.950 176.950 176.721 0.229 RESID 95 (E): CA 57.986 57.986 58.087 -0.101 RESID 95 (E): CB 30.724 30.724 29.501 1.223 RESID 95 (E): H 8.485 8.485 8.301 0.184 RESID 96 (D): N 118.103 118.103 118.359 -0.256 RESID 96 (D): HA 5.171 5.171 4.951 0.220 RESID 96 (D): C 174.269 174.269 176.514 -2.245 RESID 96 (D): CA 53.375 53.375 53.439 -0.064 RESID 96 (D): CB 43.093 43.093 41.213 1.880 RESID 96 (D): H 7.511 7.511 7.620 -0.109 RESID 97 (L): N 120.251 120.251 119.459 0.792 RESID 97 (L): HA 3.484 3.484 4.378 -0.894 RESID 97 (L): C 176.892 176.892 177.880 -0.988 RESID 97 (L): CA 59.118 59.118 58.490 0.627 RESID 97 (L): CB 42.247 42.247 41.707 0.540 RESID 97 (L): H 7.115 7.115 7.514 -0.399 RESID 98 (V): N 117.053 117.053 118.421 -1.368 RESID 98 (V): HA 3.561 3.561 4.079 -0.518 RESID 98 (V): C 177.735 177.735 178.024 -0.289 RESID 98 (V): CA 67.042 67.042 65.501 1.541 RESID 98 (V): CB 30.891 30.891 31.429 -0.538 RESID 98 (V): H 8.289 8.289 7.950 0.339 RESID 99 (A): N 122.277 122.277 123.354 -1.077 RESID 99 (A): HA 4.212 4.212 3.954 0.258 RESID 99 (A): C 179.621 179.621 179.044 0.577 RESID 99 (A): CA 55.002 55.002 55.149 -0.147 RESID 99 (A): CB 18.320 18.320 17.640 0.680 RESID 99 (A): H 7.724 7.724 7.404 0.320 RESID 100 (A): N 119.565 119.565 120.367 -0.802 RESID 100 (A): HA 4.237 4.237 3.711 0.526 RESID 100 (A): C 179.256 179.256 179.608 -0.352 RESID 100 (A): CA 55.235 55.235 54.993 0.242 RESID 100 (A): CB 18.565 18.565 17.656 0.909 RESID 100 (A): H 8.033 8.033 8.150 -0.117 RESID 101 (Q): N 118.001 118.001 117.498 0.503 RESID 101 (Q): HA 3.770 3.770 4.062 -0.292 RESID 101 (Q): C 179.423 179.423 178.000 1.423 RESID 101 (Q): CA 58.715 58.715 58.357 0.358 RESID 101 (Q): CB 28.058 28.058 28.702 -0.644 RESID 101 (Q): H 8.662 8.662 7.813 0.849 RESID 102 (D): N 122.430 122.430 121.793 0.637 RESID 102 (D): HA 4.425 4.425 4.430 -0.005 RESID 102 (D): C 179.197 179.197 178.479 0.718 RESID 102 (D): CA 57.397 57.397 57.055 0.342 RESID 102 (D): CB 39.585 39.585 41.181 -1.595 RESID 102 (D): H 8.732 8.732 8.036 0.696 RESID 103 (L): N 124.170 124.170 118.577 5.593 RESID 103 (L): HA 3.303 3.303 4.458 -1.155 RESID 103 (L): C 178.120 178.120 178.755 -0.635 RESID 103 (L): CA 57.766 57.766 58.259 -0.493 RESID 103 (L): CB 39.593 39.593 41.478 -1.885 RESID 103 (L): H 8.131 8.131 8.331 -0.200 RESID 104 (V): N 120.291 120.291 118.674 1.617 RESID 104 (V): HA 3.141 3.141 3.690 -0.549 RESID 104 (V): C 177.461 177.461 177.356 0.105 RESID 104 (V): CA 68.307 68.307 65.597 2.709 RESID 104 (V): CB 31.147 31.147 31.531 -0.384 RESID 104 (V): H 8.093 8.093 7.851 0.242 RESID 105 (S): N 114.019 114.019 114.987 -0.968 RESID 105 (S): HA 4.247 4.247 4.451 -0.204 RESID 105 (S): C 177.401 177.401 176.499 0.902 RESID 105 (S): CA 61.824 61.824 60.773 1.051 RESID 105 (S): CB 62.704 62.704 62.734 -0.030 RESID 105 (S): H 8.473 8.473 7.628 0.845 RESID 106 (Y): N 123.457 123.457 120.036 3.421 RESID 106 (Y): HA 4.110 4.110 4.229 -0.119 RESID 106 (Y): C 178.447 178.447 177.137 1.310 RESID 106 (Y): CA 60.894 60.894 61.404 -0.510 RESID 106 (Y): CB 38.912 38.912 38.444 0.468 RESID 106 (Y): H 8.301 8.301 7.370 0.931 RESID 107 (L): N 119.240 119.240 116.290 2.950 RESID 107 (L): HA 3.705 3.705 4.149 -0.444 RESID 107 (L): C 179.123 179.123 179.206 -0.083 RESID 107 (L): CA 57.949 57.949 55.976 1.973 RESID 107 (L): CB 40.696 40.696 41.258 -0.562 RESID 107 (L): H 8.547 8.547 7.664 0.883 RESID 108 (E): N 119.005 119.005 118.852 0.153 RESID 108 (E): HA 4.585 4.585 4.272 0.313 RESID 108 (E): C 178.348 178.348 178.453 -0.105 RESID 108 (E): CA 58.654 58.654 58.753 -0.099 RESID 108 (E): CB 30.190 30.190 29.654 0.536 RESID 108 (E): H 8.576 8.576 8.057 0.519 RESID 109 (G): N 105.353 105.353 105.164 0.189 RESID 109 (G): C 174.390 174.390 173.875 0.515 RESID 109 (G): CA 45.229 45.229 44.542 0.687 RESID 109 (G): H 7.726 7.726 7.595 0.131 RESID 111 (T): HA 4.114 4.114 4.127 -0.013 RESID 111 (T): CA 64.024 64.024 64.856 -0.832 RESID 111 (T): CB 68.900 68.900 68.779 0.121 RESID 112 (A): HA 4.294 4.294 4.169 0.125 RESID 112 (A): C 176.614 176.614 177.646 -1.032 RESID 112 (A): CA 52.678 52.678 52.844 -0.166 RESID 112 (A): CB 18.862 18.862 18.863 -0.001 RESID 113 (S): N 113.402 113.402 111.295 2.107 RESID 113 (S): HA 4.073 4.073 4.112 -0.039 RESID 113 (S): C 174.486 174.486 173.975 0.511 RESID 113 (S): CA 58.596 58.596 58.944 -0.348 RESID 113 (S): CB 62.203 62.203 61.528 0.675 RESID 113 (S): H 8.107 8.107 7.833 0.274 RESID 114 (L): N 119.004 119.004 121.620 -2.616 RESID 114 (L): HA 4.115 4.115 4.262 -0.147 RESID 114 (L): C 175.657 175.657 175.792 -0.135 RESID 114 (L): CA 54.419 54.419 55.344 -0.925 RESID 114 (L): CB 43.183 43.183 43.049 0.134 RESID 114 (L): H 7.184 7.184 7.980 -0.796 RESID 115 (R): N 122.105 122.105 125.411 -3.306 RESID 115 (R): HA 4.898 4.898 4.644 0.254 RESID 115 (R): C 176.534 176.534 174.750 1.784 RESID 115 (R): CA 54.453 54.453 54.566 -0.113 RESID 115 (R): CB 29.988 29.988 30.764 -0.776 RESID 115 (R): H 9.724 9.724 8.698 1.026 RESID 116 (A): N 131.894 131.894 126.935 4.959 RESID 116 (A): HA 6.227 6.227 5.023 1.204 RESID 116 (A): C 174.376 174.376 176.687 -2.311 RESID 116 (A): CA 50.044 50.044 50.789 -0.745 RESID 116 (A): CB 24.421 24.421 20.597 3.824 RESID 116 (A): H 9.955 9.955 8.447 1.508 RESID 117 (F): N 116.116 116.116 120.005 -3.889 RESID 117 (F): HA 4.766 4.766 4.985 -0.219 RESID 117 (F): C 172.358 172.358 174.005 -1.647 RESID 117 (F): CA 55.508 55.508 55.779 -0.271 RESID 117 (F): CB 41.139 41.139 40.715 0.424 RESID 117 (F): H 8.078 8.078 8.484 -0.406 RESID 118 (L): N 120.827 120.827 121.085 -0.258 RESID 118 (L): C 175.450 175.450 176.527 -1.077 RESID 118 (L): CA 53.237 53.237 54.037 -0.800 RESID 118 (L): CB 40.511 40.511 43.337 -2.826 RESID 118 (L): H 8.249 8.249 8.556 -0.307 RESID 119 (Q): CA 57.033 57.033 54.602 2.431 RESID 120 (L): N 129.555 129.555 125.590 3.965 RESID 120 (L): HA 4.252 4.252 4.453 -0.201 RESID 120 (L): C 176.783 176.783 177.397 -0.614 RESID 120 (L): CA 54.391 54.391 55.270 -0.879 RESID 120 (L): CB 42.611 42.611 43.022 -0.411 RESID 120 (L): H 8.887 8.887 8.583 0.304 RESID 121 (R): N 122.844 122.844 122.874 -0.030 RESID 121 (R): HA 3.447 3.447 4.226 -0.779 RESID 121 (R): C 175.707 175.707 175.109 0.598 RESID 121 (R): CA 55.792 55.792 56.326 -0.534 RESID 121 (R): CB 29.488 29.488 30.694 -1.206 RESID 121 (R): H 8.189 8.189 8.373 -0.184 RESID 122 (D): N 121.253 121.253 120.104 1.149 RESID 122 (D): HA 4.420 4.420 4.746 -0.326 RESID 122 (D): CA 53.749 53.749 53.378 0.371 RESID 122 (D): CB 41.493 41.493 43.565 -2.072 RESID 122 (D): H 7.347 7.347 8.541 -1.194 RESID 123 (A): N 124.178 124.178 123.582 0.596 RESID 123 (A): HA 4.295 4.295 4.535 -0.240 RESID 123 (A): C 177.581 177.581 177.300 0.281 RESID 123 (A): CA 52.257 52.257 51.946 0.311 RESID 123 (A): CB 19.436 19.436 19.599 -0.164 RESID 123 (A): H 8.132 8.132 8.375 -0.243 RESID 124 (T): N 115.749 115.749 115.439 0.310 RESID 124 (T): HA 4.458 4.458 4.617 -0.159 RESID 124 (T): C 173.228 173.228 173.293 -0.065 RESID 124 (T): CA 60.060 60.060 59.761 0.299 RESID 124 (T): CB 69.431 69.431 69.341 0.090 RESID 124 (T): H 8.215 8.215 7.979 0.236 RESID 128 (A): HA 4.232 4.232 4.579 -0.347 RESID 128 (A): C 177.493 177.493 177.160 0.333 RESID 128 (A): CA 52.299 52.299 52.186 0.113 RESID 128 (A): CB 19.270 19.270 19.531 -0.261 RESID 129 (I): N 119.862 119.862 119.355 0.507 RESID 129 (I): HA 4.064 4.064 4.458 -0.394 RESID 129 (I): C 176.394 176.394 175.871 0.523 RESID 129 (I): CA 61.118 61.118 60.286 0.832 RESID 129 (I): CB 38.250 38.250 40.304 -2.054 RESID 129 (I): H 8.082 8.082 7.944 0.138 RESID 130 (V): N 123.792 123.792 121.678 2.114 RESID 130 (V): HA 4.074 4.074 3.723 0.351 RESID 130 (V): C 175.993 175.993 175.746 0.247 RESID 130 (V): CA 62.289 62.289 62.884 -0.595 RESID 130 (V): CB 32.667 32.667 31.173 1.494 RESID 130 (V): H 8.131 8.131 8.519 -0.388 RESID 136 (A): HA 4.167 4.167 4.242 -0.075 RESID 136 (A): CA 54.496 54.496 54.676 -0.180 RESID 136 (A): CB 18.948 18.948 19.341 -0.393 RESID 137 (L): N 119.739 119.739 116.695 3.044 RESID 137 (L): CB 41.563 41.563 41.018 0.545 RESID 137 (L): H 8.370 8.370 8.116 0.254 RESID 139 (S): HA 4.585 4.585 4.407 0.178 RESID 139 (S): C 172.668 172.668 174.889 -2.221 RESID 139 (S): CA 58.298 58.298 59.573 -1.275 RESID 139 (S): CB 64.540 64.540 63.756 0.784 RESID 140 (S): N 112.587 112.587 116.088 -3.501 RESID 140 (S): HA 5.345 5.345 4.531 0.814 RESID 140 (S): C 174.766 174.766 174.891 -0.125 RESID 140 (S): CA 55.766 55.766 59.167 -3.401 RESID 140 (S): CB 66.394 66.394 65.166 1.228 RESID 140 (S): H 7.456 7.456 7.727 -0.271 RESID 141 (H): N 121.856 121.856 118.839 3.017 RESID 141 (H): HA 4.506 4.506 4.738 -0.232 RESID 141 (H): C 175.640 175.640 174.914 0.726 RESID 141 (H): CA 60.274 60.274 58.720 1.554 RESID 141 (H): CB 32.429 32.429 31.940 0.489 RESID 141 (H): H 7.473 7.473 8.907 -1.434 RESID 142 (C): N 110.991 110.991 116.042 -5.051 RESID 142 (C): HA 5.275 5.275 4.656 0.619 RESID 142 (C): C 174.362 174.362 172.515 1.847 RESID 142 (C): CA 56.113 56.113 58.248 -2.135 RESID 142 (C): CB 31.385 31.385 30.084 1.301 RESID 142 (C): H 7.804 7.804 7.435 0.369 RESID 143 (R): N 123.094 123.094 122.136 0.958 RESID 143 (R): HA 5.174 5.174 4.988 0.186 RESID 143 (R): C 174.735 174.735 174.985 -0.250 RESID 143 (R): CA 54.391 54.391 54.327 0.064 RESID 143 (R): CB 33.087 33.087 33.461 -0.374 RESID 143 (R): H 8.869 8.869 8.764 0.105 RESID 144 (V): N 124.468 124.468 124.653 -0.185 RESID 144 (V): HA 4.859 4.859 4.125 0.734 RESID 144 (V): C 175.013 175.013 174.121 0.892 RESID 144 (V): CA 59.762 59.762 62.271 -2.509 RESID 144 (V): CB 34.531 34.531 32.418 2.113 RESID 144 (V): H 8.834 8.834 8.178 0.656 RESID 145 (L): N 125.706 125.706 129.856 -4.150 RESID 145 (L): HA 4.679 4.679 4.987 -0.308 RESID 145 (L): C 173.219 173.219 175.021 -1.802 RESID 145 (L): CA 52.957 52.957 53.578 -0.621 RESID 145 (L): CB 42.374 42.374 45.475 -3.101 RESID 145 (L): H 7.606 7.606 7.907 -0.301 RESID 146 (L): N 128.106 128.106 125.793 2.313 RESID 146 (L): HA 4.516 4.516 4.788 -0.272 RESID 146 (L): C 172.850 172.850 175.019 -2.169 RESID 146 (L): CA 53.971 53.971 54.373 -0.402 RESID 146 (L): CB 40.883 40.883 41.217 -0.334 RESID 146 (L): H 8.387 8.387 7.945 0.442 RESID 147 (I): N 127.527 127.527 117.342 10.185 RESID 147 (I): HA 3.020 3.020 4.577 -1.557 RESID 147 (I): C 172.132 172.132 174.499 -2.367 RESID 147 (I): CA 63.327 63.327 59.310 4.017 RESID 147 (I): CB 35.498 35.498 41.125 -5.627 RESID 147 (I): H 8.814 8.814 7.497 1.317 RESID 148 (T): N 118.762 118.762 111.344 7.418 RESID 148 (T): C 174.584 174.584 174.484 0.100 RESID 148 (T): CA 58.211 58.211 58.676 -0.466 RESID 148 (T): CB 69.535 69.535 70.841 -1.306 RESID 148 (T): H 6.912 6.912 8.029 -1.117 RESID 149 (P): HA 4.208 4.208 4.149 0.059 RESID 149 (P): C 179.695 179.695 177.722 1.973 RESID 149 (P): CA 66.025 66.025 64.556 1.469 RESID 149 (P): CB 31.559 31.559 31.815 -0.256 RESID 150 (G): N 105.134 105.134 105.176 -0.042 RESID 150 (G): C 176.935 176.935 175.146 1.789 RESID 150 (G): CA 46.918 46.918 45.446 1.472 RESID 150 (G): H 8.405 8.405 7.684 0.721 RESID 151 (F): N 124.888 124.888 122.970 1.918 RESID 151 (F): HA 4.240 4.240 4.338 -0.098 RESID 151 (F): C 176.815 176.815 177.047 -0.232 RESID 151 (F): CA 61.221 61.221 60.630 0.591 RESID 151 (F): CB 40.348 40.348 40.230 0.118 RESID 151 (F): H 8.308 8.308 8.135 0.173 RESID 152 (L): N 112.498 112.498 117.109 -4.611 RESID 152 (L): HA 4.011 4.011 4.309 -0.298 RESID 152 (L): C 177.698 177.698 176.708 0.990 RESID 152 (L): CA 56.477 56.477 55.659 0.818 RESID 152 (L): CB 41.368 41.368 42.009 -0.641 RESID 152 (L): H 7.641 7.641 7.773 -0.132 RESID 153 (Q): N 114.736 114.736 115.765 -1.029 RESID 153 (Q): HA 4.322 4.322 4.066 0.256 RESID 153 (Q): C 174.854 174.854 176.238 -1.384 RESID 153 (Q): CA 55.196 55.196 56.699 -1.502 RESID 153 (Q): CB 29.661 29.661 28.287 1.374 RESID 153 (Q): H 7.250 7.250 7.923 -0.673 RESID 154 (D): N 123.331 123.331 121.673 1.658 RESID 154 (D): HA 5.113 5.113 4.597 0.516 RESID 154 (D): C 174.343 174.343 176.421 -2.078 RESID 154 (D): CA 50.752 50.752 53.891 -3.139 RESID 154 (D): CB 43.223 43.223 40.757 2.466 RESID 154 (D): H 7.402 7.402 7.417 -0.015 RESID 155 (P): HA 4.105 4.105 4.452 -0.347 RESID 155 (P): C 179.251 179.251 178.529 0.722 RESID 155 (P): CA 65.219 65.219 65.588 -0.369 RESID 155 (P): CB 32.301 32.301 32.166 0.135 RESID 156 (W): N 120.289 120.289 121.490 -1.201 RESID 156 (W): HA 4.238 4.238 4.395 -0.157 RESID 156 (W): C 178.474 178.474 177.962 0.512 RESID 156 (W): CA 62.196 62.196 61.322 0.874 RESID 156 (W): CB 28.856 28.856 29.247 -0.390 RESID 156 (W): H 8.264 8.264 8.403 -0.139 RESID 157 (C): N 120.377 120.377 117.597 2.780 RESID 157 (C): HA 5.470 5.470 4.019 1.451 RESID 157 (C): C 176.357 176.357 176.833 -0.476 RESID 157 (C): CA 63.840 63.840 63.473 0.367 RESID 157 (C): CB 25.771 25.771 26.608 -0.837 RESID 157 (C): H 7.722 7.722 8.715 -0.993 RESID 158 (K): N 118.119 118.119 121.326 -3.207 RESID 158 (K): HA 3.566 3.566 4.030 -0.464 RESID 158 (K): C 178.199 178.199 177.713 0.486 RESID 158 (K): CA 60.366 60.366 58.494 1.872 RESID 158 (K): CB 31.575 31.575 31.575 0.000 RESID 158 (K): H 8.218 8.218 7.557 0.661 RESID 159 (Y): N 119.640 119.640 116.621 3.019 RESID 159 (Y): HA 4.029 4.029 4.160 -0.131 RESID 159 (Y): C 177.653 177.653 177.661 -0.008 RESID 159 (Y): CA 61.453 61.453 61.334 0.118 RESID 159 (Y): CB 37.566 37.566 38.534 -0.968 RESID 159 (Y): H 7.653 7.653 8.170 -0.517 RESID 160 (Q): N 117.679 117.679 116.464 1.215 RESID 160 (Q): HA 3.365 3.365 3.976 -0.611 RESID 160 (Q): C 179.001 179.001 177.835 1.166 RESID 160 (Q): CA 57.662 57.662 57.614 0.048 RESID 160 (Q): CB 27.700 27.700 29.398 -1.698 RESID 160 (Q): H 7.681 7.681 7.851 -0.170 RESID 161 (M): N 118.199 118.199 117.696 0.503 RESID 161 (M): HA 3.694 3.694 4.397 -0.703 RESID 161 (M): C 176.401 176.401 177.522 -1.121 RESID 161 (M): CA 59.216 59.216 57.633 1.583 RESID 161 (M): CB 33.409 33.409 32.219 1.190 RESID 161 (M): H 8.180 8.180 8.283 -0.103 RESID 162 (L): N 118.957 118.957 118.409 0.548 RESID 162 (L): HA 3.837 3.837 3.901 -0.064 RESID 162 (L): C 180.283 180.283 177.757 2.526 RESID 162 (L): CA 57.917 57.917 57.492 0.425 RESID 162 (L): CB 40.995 40.995 41.114 -0.118 RESID 162 (L): H 8.075 8.075 7.232 0.843 RESID 163 (Q): N 118.336 118.336 117.742 0.594 RESID 163 (Q): HA 3.705 3.705 4.104 -0.399 RESID 163 (Q): C 177.777 177.777 177.595 0.182 RESID 163 (Q): CA 58.413 58.413 58.227 0.186 RESID 163 (Q): CB 28.600 28.600 28.222 0.378 RESID 163 (Q): H 7.942 7.942 7.788 0.154 RESID 164 (A): N 119.959 119.959 120.941 -0.982 RESID 164 (A): HA 4.042 4.042 4.277 -0.235 RESID 164 (A): C 179.262 179.262 178.723 0.539 RESID 164 (A): CA 53.989 53.989 53.428 0.561 RESID 164 (A): CB 18.630 18.630 18.880 -0.249 RESID 164 (A): H 7.799 7.799 7.862 -0.063 RESID 165 (L): N 114.998 114.998 117.860 -2.862 RESID 165 (L): HA 4.236 4.236 4.224 0.012 RESID 165 (L): C 177.607 177.607 178.207 -0.600 RESID 165 (L): CA 55.779 55.779 57.162 -1.383 RESID 165 (L): CB 41.445 41.445 42.574 -1.129 RESID 165 (L): H 7.845 7.845 7.456 0.389 RESID 166 (T): N 111.635 111.635 108.238 3.397 RESID 166 (T): HA 4.257 4.257 4.469 -0.212 RESID 166 (T): C 174.392 174.392 175.515 -1.123 RESID 166 (T): CA 62.567 62.567 62.947 -0.380 RESID 166 (T): CB 69.866 69.866 71.313 -1.447 RESID 166 (T): H 7.411 7.411 7.926 -0.515 RESID 167 (E): N 122.576 122.576 124.174 -1.598 RESID 167 (E): HA 4.154 4.154 4.321 -0.167 RESID 167 (E): C 175.948 175.948 174.982 0.966 RESID 167 (E): CA 56.784 56.784 56.022 0.762 RESID 167 (E): CB 30.233 30.233 28.471 1.762 RESID 167 (E): H 7.887 7.887 8.061 -0.174 RESID 168 (A): N 125.918 125.918 124.025 1.893 RESID 168 (A): HA 4.504 4.504 4.805 -0.301 RESID 168 (A): C 175.126 175.126 176.303 -1.177 RESID 168 (A): CA 51.062 51.062 49.702 1.360 RESID 168 (A): CB 18.100 18.100 19.259 -1.159 RESID 168 (A): H 8.298 8.298 8.206 0.092 RESID 170 (G): CA 45.244 45.244 44.858 0.387 RESID 171 (A): N 123.789 123.789 123.455 0.334 RESID 171 (A): HA 4.321 4.321 4.580 -0.259 RESID 171 (A): C 177.454 177.454 177.204 0.250 RESID 171 (A): CA 52.252 52.252 51.220 1.032 RESID 171 (A): CB 19.509 19.509 19.821 -0.312 RESID 171 (A): H 7.976 7.976 7.871 0.105 RESID 172 (E): N 120.476 120.476 119.747 0.729 RESID 172 (E): HA 4.295 4.295 4.015 0.280 RESID 172 (E): C 176.722 176.722 176.533 0.189 RESID 172 (E): CA 57.023 57.023 57.847 -0.824 RESID 172 (E): CB 30.245 30.245 29.684 0.561 RESID 172 (E): H 8.496 8.496 8.435 0.061 RESID 173 (G): N 110.561 110.561 109.862 0.699 RESID 173 (G): C 173.221 173.221 174.103 -0.882 RESID 173 (G): CA 45.197 45.197 44.348 0.849 RESID 173 (G): H 8.224 8.224 8.236 -0.012 RESID 174 (C): N 116.706 116.706 119.191 -2.485 RESID 174 (C): HA 4.447 4.447 4.754 -0.307 RESID 174 (C): C 173.522 173.522 174.563 -1.041 RESID 174 (C): CA 58.884 58.884 58.726 0.158 RESID 174 (C): CB 28.608 28.608 30.242 -1.634 RESID 174 (C): H 7.611 7.611 8.103 -0.492 RESID 175 (T): N 123.215 123.215 113.355 9.860 RESID 175 (T): HA 4.921 4.921 4.975 -0.054 RESID 175 (T): C 173.513 173.513 173.585 -0.072 RESID 175 (T): CA 62.024 62.024 60.551 1.473 RESID 175 (T): CB 69.021 69.021 70.543 -1.522 RESID 175 (T): H 8.584 8.584 8.283 0.301 RESID 176 (I): N 127.792 127.792 121.676 6.116 RESID 176 (I): HA 4.448 4.448 4.715 -0.267 RESID 176 (I): C 172.845 172.845 173.276 -0.431 RESID 176 (I): CA 58.292 58.292 57.454 0.838 RESID 176 (I): CB 41.048 41.048 40.610 0.438 RESID 176 (I): H 9.262 9.262 8.081 1.181 RESID 177 (P): HA 4.563 4.563 4.693 -0.130 RESID 177 (P): C 173.505 173.505 176.033 -2.528 RESID 177 (P): CA 61.567 61.567 62.197 -0.630 RESID 177 (P): CB 31.603 31.603 31.704 -0.101 RESID 178 (L): N 129.143 129.143 125.747 3.396 RESID 178 (L): HA 4.905 4.905 4.474 0.431 RESID 178 (L): C 173.590 173.590 176.235 -2.645 RESID 178 (L): CA 53.464 53.464 53.865 -0.401 RESID 178 (L): CB 43.936 43.936 42.624 1.312 RESID 178 (L): H 8.946 8.946 8.396 0.550 RESID 179 (L): N 127.853 127.853 128.092 -0.239 RESID 179 (L): HA 4.721 4.721 4.786 -0.065 RESID 179 (L): C 176.082 176.082 175.454 0.628 RESID 179 (L): CA 53.465 53.465 54.206 -0.741 RESID 179 (L): CB 40.973 40.973 43.039 -2.066 RESID 179 (L): H 8.664 8.664 7.661 1.003 RESID 180 (S): N 118.766 118.766 121.987 -3.221 RESID 180 (S): C 173.905 173.905 174.814 -0.909 RESID 180 (S): CA 56.727 56.727 57.188 -0.461 RESID 180 (S): CB 64.086 64.086 64.878 -0.792 RESID 180 (S): H 8.430 8.430 8.477 -0.047 RESID 181 (G): C 173.975 173.975 173.582 0.393 RESID 181 (G): CA 46.084 46.084 45.698 0.386 RESID 182 (L): N 118.541 118.541 120.810 -2.269 RESID 182 (L): HA 4.531 4.531 4.596 -0.065 RESID 182 (L): C 176.673 176.673 175.983 0.690 RESID 182 (L): CA 53.432 53.432 54.385 -0.953 RESID 182 (L): CB 45.065 45.065 43.224 1.841 RESID 182 (L): H 7.555 7.555 7.540 0.015 RESID 185 (A): HA 3.977 3.977 4.635 -0.658 RESID 185 (A): C 177.699 177.699 176.849 0.850 RESID 185 (A): CA 53.599 53.599 51.857 1.742 RESID 185 (A): CB 18.299 18.299 17.178 1.121 RESID 186 (A): N 119.520 119.520 122.609 -3.089 RESID 186 (A): HA 4.305 4.305 4.288 0.017 RESID 186 (A): C 176.907 176.907 178.244 -1.337 RESID 186 (A): CA 51.046 51.046 53.464 -2.418 RESID 186 (A): CB 19.892 19.892 19.362 0.530 RESID 186 (A): H 7.671 7.671 7.724 -0.053 RESID 187 (Y): N 120.874 120.874 119.529 1.345 RESID 187 (Y): HA 4.247 4.247 4.385 -0.138 RESID 187 (Y): C 174.557 174.557 174.845 -0.288 RESID 187 (Y): CA 54.891 54.891 57.969 -3.078 RESID 187 (Y): CB 35.746 35.746 37.795 -2.049 RESID 187 (Y): H 7.379 7.379 8.581 -1.202 RESID 189 (P): HA 4.131 4.131 4.297 -0.166 RESID 189 (P): C 178.528 178.528 178.773 -0.245 RESID 189 (P): CA 64.545 64.545 65.293 -0.748 RESID 189 (P): CB 31.717 31.717 32.177 -0.460 RESID 190 (E): N 118.023 118.023 118.925 -0.902 RESID 190 (E): HA 3.882 3.882 4.128 -0.246 RESID 190 (E): C 177.232 177.232 178.609 -1.377 RESID 190 (E): CA 59.673 59.673 58.766 0.907 RESID 190 (E): CB 28.524 28.524 29.227 -0.702 RESID 190 (E): H 9.758 9.758 8.604 1.154 RESID 191 (L): N 115.896 115.896 119.061 -3.165 RESID 191 (L): HA 4.100 4.100 4.477 -0.377 RESID 191 (L): CA 55.026 55.026 53.760 1.266 RESID 191 (L): CB 41.311 41.311 41.159 0.152 RESID 191 (L): H 7.354 7.354 8.146 -0.792 RESID 197 (V): CB 27.462 27.462 32.162 -4.700 RESID 198 (D): HA 4.646 4.646 4.482 0.164 RESID 198 (D): C 176.459 176.459 176.773 -0.314 RESID 198 (D): CA 53.739 53.739 55.907 -2.168 RESID 198 (D): CB 41.627 41.627 41.533 0.094 RESID 199 (G): N 115.611 115.611 110.520 5.091 RESID 199 (G): C 174.025 174.025 173.165 0.860 RESID 199 (G): CA 46.239 46.239 44.794 1.445 RESID 199 (G): H 8.716 8.716 8.632 0.084 RESID 200 (R): N 118.896 118.896 119.032 -0.136 RESID 200 (R): C 176.960 176.960 176.034 0.926 RESID 200 (R): CA 56.513 56.513 54.823 1.690 RESID 200 (R): CB 30.551 30.551 31.987 -1.436 RESID 200 (R): H 7.932 7.932 7.601 0.331 RESID 203 (D): HA 5.018 5.018 4.793 0.225 RESID 203 (D): C 178.018 178.018 176.741 1.277 RESID 203 (D): CA 52.661 52.661 53.836 -1.175 RESID 203 (D): CB 40.582 40.582 42.587 -2.005 RESID 204 (G): N 108.943 108.943 107.279 1.664 RESID 204 (G): C 174.311 174.311 174.881 -0.570 RESID 204 (G): CA 46.221 46.221 45.426 0.795 RESID 204 (G): H 7.933 7.933 8.139 -0.206 RESID 205 (G): N 103.691 103.691 107.195 -3.504 RESID 205 (G): C 174.783 174.783 173.801 0.982 RESID 205 (G): CA 44.981 44.981 45.648 -0.667 RESID 205 (G): H 7.590 7.590 8.230 -0.640 RESID 206 (F): N 120.850 120.850 119.039 1.811 RESID 206 (F): C 177.316 177.316 176.609 0.707 RESID 206 (F): CA 59.111 59.111 58.702 0.409 RESID 206 (F): CB 34.454 34.454 40.556 -6.102 RESID 206 (F): H 7.433 7.433 7.546 -0.113 RESID 207 (R): HA 4.271 4.271 4.043 0.228 RESID 207 (R): CA 60.279 60.279 58.797 1.482 RESID 207 (R): CB 29.384 29.384 30.264 -0.880 RESID 208 (Q): N 118.275 118.275 117.574 0.701 RESID 208 (Q): HA 4.036 4.036 4.058 -0.022 RESID 208 (Q): C 180.004 180.004 177.836 2.168 RESID 208 (Q): CA 59.330 59.330 58.804 0.526 RESID 208 (Q): CB 29.516 29.516 27.755 1.761 RESID 208 (Q): H 8.320 8.320 8.474 -0.154 RESID 209 (V): N 121.258 121.258 119.442 1.816 RESID 209 (V): HA 3.528 3.528 3.517 0.011 RESID 209 (V): C 176.536 176.536 177.447 -0.911 RESID 209 (V): CA 67.469 67.469 67.011 0.458 RESID 209 (V): CB 31.019 31.019 31.399 -0.380 RESID 209 (V): H 8.269 8.269 7.474 0.795 RESID 210 (K): N 120.470 120.470 118.883 1.587 RESID 210 (K): HA 3.503 3.503 3.956 -0.453 RESID 210 (K): C 178.066 178.066 178.795 -0.729 RESID 210 (K): CA 61.018 61.018 59.150 1.868 RESID 210 (K): CB 32.018 32.018 32.132 -0.113 RESID 210 (K): H 8.227 8.227 7.538 0.689 RESID 211 (E): N 117.072 117.072 118.763 -1.691 RESID 211 (E): HA 3.892 3.892 4.066 -0.174 RESID 211 (E): C 178.952 178.952 178.691 0.261 RESID 211 (E): CA 59.375 59.375 58.768 0.607 RESID 211 (E): CB 29.266 29.266 29.416 -0.150 RESID 211 (E): H 8.661 8.661 7.453 1.208 RESID 212 (A): N 123.215 123.215 122.294 0.921 RESID 212 (A): HA 4.007 4.007 4.135 -0.128 RESID 212 (A): C 180.717 180.717 180.097 0.620 RESID 212 (A): CA 55.289 55.289 55.015 0.274 RESID 212 (A): CB 18.026 18.026 18.345 -0.319 RESID 212 (A): H 8.037 8.037 8.193 -0.156 RESID 213 (V): N 121.109 121.109 118.466 2.643 RESID 213 (V): HA 3.755 3.755 3.821 -0.066 RESID 213 (V): C 178.113 178.113 177.472 0.641 RESID 213 (V): CA 65.937 65.937 64.823 1.114 RESID 213 (V): CB 31.543 31.543 31.965 -0.422 RESID 213 (V): H 8.302 8.302 7.418 0.884 RESID 214 (M): N 117.106 117.106 118.311 -1.205 RESID 214 (M): HA 4.050 4.050 4.256 -0.206 RESID 214 (M): C 179.115 179.115 177.172 1.943 RESID 214 (M): CA 58.016 58.016 58.174 -0.158 RESID 214 (M): CB 30.286 30.286 31.809 -1.523 RESID 214 (M): H 8.374 8.374 7.430 0.944 RESID 215 (R): N 119.366 119.366 116.259 3.107 RESID 215 (R): HA 3.925 3.925 4.191 -0.266 RESID 215 (R): C 178.995 178.995 178.680 0.315 RESID 215 (R): CA 59.685 59.685 56.926 2.759 RESID 215 (R): CB 29.673 29.673 29.459 0.214 RESID 215 (R): H 8.214 8.214 7.677 0.537 RESID 216 (Y): N 119.622 119.622 122.019 -2.397 RESID 216 (Y): HA 4.113 4.113 4.327 -0.214 RESID 216 (Y): C 179.316 179.316 176.654 2.662 RESID 216 (Y): CA 62.067 62.067 60.963 1.104 RESID 216 (Y): CB 38.004 38.004 38.215 -0.211 RESID 216 (Y): H 7.561 7.561 7.635 -0.074 RESID 217 (L): N 119.966 119.966 117.905 2.061 RESID 217 (L): HA 3.486 3.486 3.569 -0.083 RESID 217 (L): C 179.705 179.705 178.811 0.894 RESID 217 (L): CA 57.590 57.590 56.555 1.035 RESID 217 (L): CB 40.983 40.983 40.908 0.075 RESID 217 (L): H 8.656 8.656 7.681 0.975 RESID 218 (Q): N 117.026 117.026 118.458 -1.432 RESID 218 (Q): HA 3.985 3.985 3.988 -0.003 RESID 218 (Q): C 177.092 177.092 178.221 -1.129 RESID 218 (Q): CA 57.702 57.702 58.448 -0.746 RESID 218 (Q): CB 28.273 28.273 28.240 0.033 RESID 218 (Q): H 7.808 7.808 7.587 0.221 RESID 219 (T): N 109.130 109.130 114.349 -5.219 RESID 219 (T): HA 4.180 4.180 4.263 -0.083 RESID 219 (T): C 174.675 174.675 174.474 0.201 RESID 219 (T): CA 62.634 62.634 63.161 -0.527 RESID 219 (T): CB 69.779 69.779 68.473 1.306 RESID 219 (T): H 7.553 7.553 7.625 -0.072 RESID 220 (L): N 121.510 121.510 119.210 2.300 RESID 220 (L): HA 4.133 4.133 4.779 -0.646 RESID 220 (L): C 176.562 176.562 176.195 0.367 RESID 220 (L): CA 54.529 54.529 53.852 0.677 RESID 220 (L): CB 41.418 41.418 42.237 -0.819 RESID 220 (L): H 6.886 6.886 7.734 -0.848 N HA C CA CB H RESID 83 (S): -2.000 -0.202 -0.785 0.564 -0.139 -0.899 RESID 84 (K): -2.637 ----- 0.180 -1.221 2.651 -0.689 RESID 85 (D): 1.227 ----- ----- ----- ----- -0.156 RESID 86 (Y): -6.165 -0.181 ----- -0.165 0.116 -0.018 RESID 87 (D): -4.104 -0.054 0.564 2.431 0.353 0.008 RESID 88 (V): -1.284 0.018 -1.006 -0.674 -0.247 0.600 RESID 89 (C): 1.941 -0.175 2.095 0.343 -1.696 0.063 RESID 90 (V): 2.328 -0.082 -0.757 1.441 -0.510 0.897 RESID 91 (C): 0.230 0.185 -0.628 0.835 1.368 0.784 RESID 92 (H): 0.514 0.635 -0.238 -0.750 3.332 0.569 RESID 93 (S): 3.831 ----- ----- 0.899 1.032 1.762 RESID 94 (E): ----- 0.098 0.259 1.927 0.057 ----- RESID 95 (E): -1.936 0.105 0.229 -0.101 1.223 0.184 RESID 96 (D): -0.256 0.220 -2.245 -0.064 1.880 -0.109 RESID 97 (L): 0.792 -0.894 -0.988 0.627 0.540 -0.399 RESID 98 (V): -1.368 -0.518 -0.289 1.541 -0.538 0.339 RESID 99 (A): -1.077 0.258 0.577 -0.147 0.680 0.320 RESID 100 (A): -0.802 0.526 -0.352 0.242 0.909 -0.117 RESID 101 (Q): 0.503 -0.292 1.423 0.358 -0.644 0.849 RESID 102 (D): 0.637 -0.005 0.718 0.342 -1.595 0.696 RESID 103 (L): 5.593 -1.155 -0.635 -0.493 -1.885 -0.200 RESID 104 (V): 1.617 -0.549 0.105 2.709 -0.384 0.242 RESID 105 (S): -0.968 -0.204 0.902 1.051 -0.030 0.845 RESID 106 (Y): 3.421 -0.119 1.310 -0.510 0.468 0.931 RESID 107 (L): 2.950 -0.444 -0.083 1.973 -0.562 0.883 RESID 108 (E): 0.153 0.313 -0.105 -0.099 0.536 0.519 RESID 109 (G): 0.189 ----- 0.515 0.687 ----- 0.131 RESID 111 (T): ----- -0.013 ----- -0.832 0.121 ----- RESID 112 (A): ----- 0.125 -1.032 -0.166 -0.001 ----- RESID 113 (S): 2.107 -0.039 0.511 -0.348 0.675 0.274 RESID 114 (L): -2.616 -0.147 -0.135 -0.925 0.134 -0.796 RESID 115 (R): -3.306 0.254 1.784 -0.113 -0.776 1.026 RESID 116 (A): 4.959 1.204 -2.311 -0.745 3.824 1.508 RESID 117 (F): -3.889 -0.219 -1.647 -0.271 0.424 -0.406 RESID 118 (L): -0.258 ----- -1.077 -0.800 -2.826 -0.307 RESID 119 (Q): ----- ----- ----- 2.431 ----- ----- RESID 120 (L): 3.965 -0.201 -0.614 -0.879 -0.411 0.304 RESID 121 (R): -0.030 -0.779 0.598 -0.534 -1.206 -0.184 RESID 122 (D): 1.149 -0.326 ----- 0.371 -2.072 -1.194 RESID 123 (A): 0.596 -0.240 0.281 0.311 -0.164 -0.243 RESID 124 (T): 0.310 -0.159 -0.065 0.299 0.090 0.236 RESID 128 (A): ----- -0.347 0.333 0.113 -0.261 ----- RESID 129 (I): 0.507 -0.394 0.523 0.832 -2.054 0.138 RESID 130 (V): 2.114 0.351 0.247 -0.595 1.494 -0.388 RESID 136 (A): ----- -0.075 ----- -0.180 -0.393 ----- RESID 137 (L): 3.044 ----- ----- ----- 0.545 0.254 RESID 139 (S): ----- 0.178 -2.221 -1.275 0.784 ----- RESID 140 (S): -3.501 0.814 -0.125 -3.401 1.228 -0.271 RESID 141 (H): 3.017 -0.232 0.726 1.554 0.489 -1.434 RESID 142 (C): -5.051 0.619 1.847 -2.135 1.301 0.369 RESID 143 (R): 0.958 0.186 -0.250 0.064 -0.374 0.105 RESID 144 (V): -0.185 0.734 0.892 -2.509 2.113 0.656 RESID 145 (L): -4.150 -0.308 -1.802 -0.621 -3.101 -0.301 RESID 146 (L): 2.313 -0.272 -2.169 -0.402 -0.334 0.442 RESID 147 (I): 10.185 -1.557 -2.367 4.017 -5.627 1.317 RESID 148 (T): 7.418 ----- 0.100 -0.466 -1.306 -1.117 RESID 149 (P): ----- 0.059 1.973 1.469 -0.256 ----- RESID 150 (G): -0.042 ----- 1.789 1.472 ----- 0.721 RESID 151 (F): 1.918 -0.098 -0.232 0.591 0.118 0.173 RESID 152 (L): -4.611 -0.298 0.990 0.818 -0.641 -0.132 RESID 153 (Q): -1.029 0.256 -1.384 -1.502 1.374 -0.673 RESID 154 (D): 1.658 0.516 -2.078 -3.139 2.466 -0.015 RESID 155 (P): ----- -0.347 0.722 -0.369 0.135 ----- RESID 156 (W): -1.201 -0.157 0.512 0.874 -0.390 -0.139 RESID 157 (C): 2.780 1.451 -0.476 0.367 -0.837 -0.993 RESID 158 (K): -3.207 -0.464 0.486 1.872 0.000 0.661 RESID 159 (Y): 3.019 -0.131 -0.008 0.118 -0.968 -0.517 RESID 160 (Q): 1.215 -0.611 1.166 0.048 -1.698 -0.170 RESID 161 (M): 0.503 -0.703 -1.121 1.583 1.190 -0.103 RESID 162 (L): 0.548 -0.064 2.526 0.425 -0.118 0.843 RESID 163 (Q): 0.594 -0.399 0.182 0.186 0.378 0.154 RESID 164 (A): -0.982 -0.235 0.539 0.561 -0.249 -0.063 RESID 165 (L): -2.862 0.012 -0.600 -1.383 -1.129 0.389 RESID 166 (T): 3.397 -0.212 -1.123 -0.380 -1.447 -0.515 RESID 167 (E): -1.598 -0.167 0.966 0.762 1.762 -0.174 RESID 168 (A): 1.893 -0.301 -1.177 1.360 -1.159 0.092 RESID 170 (G): ----- ----- ----- 0.387 ----- ----- RESID 171 (A): 0.334 -0.259 0.250 1.032 -0.312 0.105 RESID 172 (E): 0.729 0.280 0.189 -0.824 0.561 0.061 RESID 173 (G): 0.699 ----- -0.882 0.849 ----- -0.012 RESID 174 (C): -2.485 -0.307 -1.041 0.158 -1.634 -0.492 RESID 175 (T): 9.860 -0.054 -0.072 1.473 -1.522 0.301 RESID 176 (I): 6.116 -0.267 -0.431 0.838 0.438 1.181 RESID 177 (P): ----- -0.130 -2.528 -0.630 -0.101 ----- RESID 178 (L): 3.396 0.431 -2.645 -0.401 1.312 0.550 RESID 179 (L): -0.239 -0.065 0.628 -0.741 -2.066 1.003 RESID 180 (S): -3.221 ----- -0.909 -0.461 -0.792 -0.047 RESID 181 (G): ----- ----- 0.393 0.386 ----- ----- RESID 182 (L): -2.269 -0.065 0.690 -0.953 1.841 0.015 RESID 185 (A): ----- -0.658 0.850 1.742 1.121 ----- RESID 186 (A): -3.089 0.017 -1.337 -2.418 0.530 -0.053 RESID 187 (Y): 1.345 -0.138 -0.288 -3.078 -2.049 -1.202 RESID 189 (P): ----- -0.166 -0.245 -0.748 -0.460 ----- RESID 190 (E): -0.902 -0.246 -1.377 0.907 -0.702 1.154 RESID 191 (L): -3.165 -0.377 ----- 1.266 0.152 -0.792 RESID 197 (V): ----- ----- ----- ----- -4.700 ----- RESID 198 (D): ----- 0.164 -0.314 -2.168 0.094 ----- RESID 199 (G): 5.091 ----- 0.860 1.445 ----- 0.084 RESID 200 (R): -0.136 ----- 0.926 1.690 -1.436 0.331 RESID 203 (D): ----- 0.225 1.277 -1.175 -2.005 ----- RESID 204 (G): 1.664 ----- -0.570 0.795 ----- -0.206 RESID 205 (G): -3.504 ----- 0.982 -0.667 ----- -0.640 RESID 206 (F): 1.811 ----- 0.707 0.409 -6.102 -0.113 RESID 207 (R): ----- 0.228 ----- 1.482 -0.880 ----- RESID 208 (Q): 0.701 -0.022 2.168 0.526 1.761 -0.154 RESID 209 (V): 1.816 0.011 -0.911 0.458 -0.380 0.795 RESID 210 (K): 1.587 -0.453 -0.729 1.868 -0.113 0.689 RESID 211 (E): -1.691 -0.174 0.261 0.607 -0.150 1.208 RESID 212 (A): 0.921 -0.128 0.620 0.274 -0.319 -0.156 RESID 213 (V): 2.643 -0.066 0.641 1.114 -0.422 0.884 RESID 214 (M): -1.205 -0.206 1.943 -0.158 -1.523 0.944 RESID 215 (R): 3.107 -0.266 0.315 2.759 0.214 0.537 RESID 216 (Y): -2.397 -0.214 2.662 1.104 -0.211 -0.074 RESID 217 (L): 2.061 -0.083 0.894 1.035 0.075 0.975 RESID 218 (Q): -1.432 -0.003 -1.129 -0.746 0.033 0.221 RESID 219 (T): -5.219 -0.083 0.201 -0.527 1.306 -0.072 RESID 220 (L): 2.300 -0.646 0.367 0.677 -0.819 -0.848 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 99 Average Difference: -0.406 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 115 Average Difference: 0.070 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 106 Average Difference: 0.022 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 115 Average Difference: -0.185 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.519 ppm Count: 108 Average Difference: 0.214 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 99 Average Difference: -0.139 +/- 0.627 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.837 -0.034 RESID 82 (W): C 175.458 175.458 176.250 -0.792 RESID 82 (W): CA 55.726 55.726 57.078 -1.352 RESID 82 (W): CB 28.292 28.292 31.236 -2.944 RESID 83 (S): N 115.142 115.142 118.274 -3.132 RESID 83 (S): HA 4.341 4.341 4.497 -0.156 RESID 83 (S): C 173.515 173.515 174.597 -1.082 RESID 83 (S): CA 60.090 60.090 59.147 0.943 RESID 83 (S): CB 63.720 63.720 63.358 0.362 RESID 83 (S): H 7.703 7.703 8.577 -0.874 RESID 84 (K): N 117.459 117.459 118.272 -0.813 RESID 84 (K): C 175.682 175.682 174.920 0.762 RESID 84 (K): CA 54.556 54.556 56.073 -1.517 RESID 84 (K): CB 35.909 35.909 32.893 3.016 RESID 84 (K): H 7.051 7.051 7.670 -0.619 RESID 85 (D): N 120.354 120.354 118.349 2.005 RESID 85 (D): H 8.430 8.430 8.485 -0.055 RESID 86 (Y): N 111.899 111.899 118.829 -6.930 RESID 86 (Y): HA 4.625 4.625 4.808 -0.183 RESID 86 (Y): CA 56.601 56.601 57.796 -1.195 RESID 86 (Y): CB 41.643 41.643 40.477 1.167 RESID 86 (Y): H 7.789 7.789 7.963 -0.174 RESID 87 (D): N 118.283 118.283 121.901 -3.618 RESID 87 (D): HA 5.108 5.108 5.126 -0.018 RESID 87 (D): C 176.004 176.004 175.395 0.609 RESID 87 (D): CA 57.287 57.287 55.027 2.260 RESID 87 (D): CB 44.463 44.463 43.638 0.825 RESID 87 (D): H 9.478 9.478 9.413 0.065 RESID 88 (V): N 116.247 116.247 117.514 -1.267 RESID 88 (V): HA 4.794 4.794 4.816 -0.022 RESID 88 (V): C 172.171 172.171 173.377 -1.206 RESID 88 (V): CA 60.265 60.265 60.442 -0.177 RESID 88 (V): CB 36.044 36.044 35.673 0.371 RESID 88 (V): H 8.396 8.396 7.849 0.547 RESID 89 (C): N 125.782 125.782 125.619 0.163 RESID 89 (C): HA 4.498 4.498 4.701 -0.203 RESID 89 (C): C 174.512 174.512 172.686 1.826 RESID 89 (C): CA 55.754 55.754 56.126 -0.372 RESID 89 (C): CB 28.721 28.721 30.044 -1.323 RESID 89 (C): H 8.214 8.214 8.503 -0.289 RESID 90 (V): N 129.031 129.031 127.946 1.085 RESID 90 (V): HA 4.535 4.535 4.391 0.144 RESID 90 (V): C 173.477 173.477 173.984 -0.507 RESID 90 (V): CA 61.937 61.937 60.150 1.787 RESID 90 (V): CB 32.952 32.952 33.356 -0.404 RESID 90 (V): H 8.779 8.779 7.769 1.010 RESID 91 (C): N 130.380 130.380 127.016 3.364 RESID 91 (C): HA 4.950 4.950 4.939 0.011 RESID 91 (C): C 172.763 172.763 173.427 -0.664 RESID 91 (C): CA 58.151 58.151 56.734 1.417 RESID 91 (C): CB 28.404 28.404 28.022 0.382 RESID 91 (C): H 9.138 9.138 8.267 0.871 RESID 92 (H): N 125.262 125.262 124.106 1.156 RESID 92 (H): HA 5.514 5.514 4.958 0.556 RESID 92 (H): C 173.125 173.125 173.742 -0.617 RESID 92 (H): CA 53.678 53.678 54.548 -0.870 RESID 92 (H): CB 34.880 34.880 31.506 3.374 RESID 92 (H): H 8.985 8.985 8.540 0.445 RESID 93 (S): N 118.636 118.636 115.311 3.325 RESID 93 (S): CA 58.312 58.312 56.592 1.720 RESID 93 (S): CB 64.958 64.958 64.924 0.034 RESID 93 (S): H 10.453 10.453 8.327 2.126 RESID 94 (E): HA 4.025 4.025 3.838 0.187 RESID 94 (E): C 178.683 178.683 177.522 1.161 RESID 94 (E): CA 60.451 60.451 58.959 1.492 RESID 94 (E): CB 29.496 29.496 28.736 0.760 RESID 95 (E): N 117.324 117.324 119.108 -1.784 RESID 95 (E): HA 4.230 4.230 4.028 0.202 RESID 95 (E): C 176.950 176.950 176.058 0.892 RESID 95 (E): CA 57.986 57.986 58.116 -0.130 RESID 95 (E): CB 30.724 30.724 29.212 1.512 RESID 95 (E): H 8.485 8.485 7.971 0.514 RESID 96 (D): N 118.103 118.103 118.565 -0.462 RESID 96 (D): HA 5.171 5.171 4.917 0.254 RESID 96 (D): C 174.269 174.269 176.580 -2.311 RESID 96 (D): CA 53.375 53.375 53.595 -0.220 RESID 96 (D): CB 43.093 43.093 41.326 1.767 RESID 96 (D): H 7.511 7.511 7.580 -0.069 RESID 97 (L): N 120.251 120.251 119.702 0.549 RESID 97 (L): HA 3.484 3.484 4.410 -0.926 RESID 97 (L): C 176.892 176.892 177.586 -0.694 RESID 97 (L): CA 59.118 59.118 58.612 0.506 RESID 97 (L): CB 42.247 42.247 41.690 0.557 RESID 97 (L): H 7.115 7.115 7.529 -0.414 RESID 98 (V): N 117.053 117.053 117.864 -0.811 RESID 98 (V): HA 3.561 3.561 4.114 -0.553 RESID 98 (V): C 177.735 177.735 178.173 -0.438 RESID 98 (V): CA 67.042 67.042 65.101 1.941 RESID 98 (V): CB 30.891 30.891 30.674 0.217 RESID 98 (V): H 8.289 8.289 8.019 0.270 RESID 99 (A): N 122.277 122.277 122.936 -0.659 RESID 99 (A): HA 4.212 4.212 4.143 0.069 RESID 99 (A): C 179.621 179.621 179.364 0.257 RESID 99 (A): CA 55.002 55.002 55.166 -0.164 RESID 99 (A): CB 18.320 18.320 18.282 0.038 RESID 99 (A): H 7.724 7.724 7.823 -0.099 RESID 100 (A): N 119.565 119.565 120.990 -1.425 RESID 100 (A): HA 4.237 4.237 3.771 0.466 RESID 100 (A): C 179.256 179.256 179.409 -0.153 RESID 100 (A): CA 55.235 55.235 55.075 0.160 RESID 100 (A): CB 18.565 18.565 17.612 0.953 RESID 100 (A): H 8.033 8.033 8.252 -0.219 RESID 101 (Q): N 118.001 118.001 116.971 1.030 RESID 101 (Q): HA 3.770 3.770 3.987 -0.217 RESID 101 (Q): C 179.423 179.423 177.830 1.593 RESID 101 (Q): CA 58.715 58.715 58.881 -0.166 RESID 101 (Q): CB 28.058 28.058 28.358 -0.300 RESID 101 (Q): H 8.662 8.662 7.997 0.665 RESID 102 (D): N 122.430 122.430 120.744 1.686 RESID 102 (D): HA 4.425 4.425 4.456 -0.031 RESID 102 (D): C 179.197 179.197 178.464 0.733 RESID 102 (D): CA 57.397 57.397 56.876 0.521 RESID 102 (D): CB 39.585 39.585 40.799 -1.214 RESID 102 (D): H 8.732 8.732 7.432 1.300 RESID 103 (L): N 124.170 124.170 120.893 3.277 RESID 103 (L): HA 3.303 3.303 4.395 -1.092 RESID 103 (L): C 178.120 178.120 179.217 -1.097 RESID 103 (L): CA 57.766 57.766 57.731 0.035 RESID 103 (L): CB 39.593 39.593 41.452 -1.859 RESID 103 (L): H 8.131 8.131 7.740 0.391 RESID 104 (V): N 120.291 120.291 119.243 1.048 RESID 104 (V): HA 3.141 3.141 3.726 -0.585 RESID 104 (V): C 177.461 177.461 177.775 -0.314 RESID 104 (V): CA 68.307 68.307 65.742 2.565 RESID 104 (V): CB 31.147 31.147 31.105 0.042 RESID 104 (V): H 8.093 8.093 8.122 -0.029 RESID 105 (S): N 114.019 114.019 115.843 -1.824 RESID 105 (S): HA 4.247 4.247 4.136 0.111 RESID 105 (S): C 177.401 177.401 176.358 1.043 RESID 105 (S): CA 61.824 61.824 61.909 -0.085 RESID 105 (S): CB 62.704 62.704 62.816 -0.112 RESID 105 (S): H 8.473 8.473 7.833 0.640 RESID 106 (Y): N 123.457 123.457 118.998 4.459 RESID 106 (Y): HA 4.110 4.110 4.243 -0.133 RESID 106 (Y): C 178.447 178.447 177.081 1.366 RESID 106 (Y): CA 60.894 60.894 61.637 -0.743 RESID 106 (Y): CB 38.912 38.912 38.318 0.594 RESID 106 (Y): H 8.301 8.301 7.406 0.895 RESID 107 (L): N 119.240 119.240 115.993 3.247 RESID 107 (L): HA 3.705 3.705 4.269 -0.564 RESID 107 (L): C 179.123 179.123 179.177 -0.054 RESID 107 (L): CA 57.949 57.949 56.039 1.909 RESID 107 (L): CB 40.696 40.696 41.182 -0.486 RESID 107 (L): H 8.547 8.547 7.671 0.876 RESID 108 (E): N 119.005 119.005 119.623 -0.618 RESID 108 (E): HA 4.585 4.585 4.337 0.248 RESID 108 (E): C 178.348 178.348 178.858 -0.510 RESID 108 (E): CA 58.654 58.654 59.007 -0.353 RESID 108 (E): CB 30.190 30.190 29.965 0.225 RESID 108 (E): H 8.576 8.576 8.223 0.353 RESID 109 (G): N 105.353 105.353 107.262 -1.909 RESID 109 (G): C 174.390 174.390 173.331 1.059 RESID 109 (G): CA 45.229 45.229 44.603 0.626 RESID 109 (G): H 7.726 7.726 7.866 -0.140 RESID 111 (T): HA 4.114 4.114 4.202 -0.088 RESID 111 (T): CA 64.024 64.024 63.834 0.190 RESID 111 (T): CB 68.900 68.900 68.772 0.128 RESID 112 (A): HA 4.294 4.294 4.075 0.219 RESID 112 (A): C 176.614 176.614 177.189 -0.575 RESID 112 (A): CA 52.678 52.678 53.298 -0.620 RESID 112 (A): CB 18.862 18.862 19.113 -0.251 RESID 113 (S): N 113.402 113.402 111.351 2.051 RESID 113 (S): HA 4.073 4.073 4.088 -0.015 RESID 113 (S): C 174.486 174.486 173.715 0.771 RESID 113 (S): CA 58.596 58.596 58.448 0.148 RESID 113 (S): CB 62.203 62.203 62.045 0.158 RESID 113 (S): H 8.107 8.107 7.897 0.210 RESID 114 (L): N 119.004 119.004 121.292 -2.288 RESID 114 (L): HA 4.115 4.115 4.493 -0.378 RESID 114 (L): C 175.657 175.657 175.654 0.003 RESID 114 (L): CA 54.419 54.419 55.086 -0.667 RESID 114 (L): CB 43.183 43.183 43.806 -0.623 RESID 114 (L): H 7.184 7.184 7.497 -0.313 RESID 115 (R): N 122.105 122.105 121.697 0.408 RESID 115 (R): HA 4.898 4.898 4.963 -0.065 RESID 115 (R): C 176.534 176.534 175.083 1.451 RESID 115 (R): CA 54.453 54.453 54.302 0.151 RESID 115 (R): CB 29.988 29.988 31.637 -1.649 RESID 115 (R): H 9.724 9.724 8.532 1.192 RESID 116 (A): N 131.894 131.894 126.912 4.982 RESID 116 (A): HA 6.227 6.227 5.040 1.187 RESID 116 (A): C 174.376 174.376 176.693 -2.317 RESID 116 (A): CA 50.044 50.044 50.825 -0.781 RESID 116 (A): CB 24.421 24.421 20.623 3.798 RESID 116 (A): H 9.955 9.955 8.405 1.550 RESID 117 (F): N 116.116 116.116 119.357 -3.241 RESID 117 (F): HA 4.766 4.766 5.015 -0.249 RESID 117 (F): C 172.358 172.358 173.559 -1.201 RESID 117 (F): CA 55.508 55.508 55.910 -0.402 RESID 117 (F): CB 41.139 41.139 41.331 -0.192 RESID 117 (F): H 8.078 8.078 8.597 -0.519 RESID 118 (L): N 120.827 120.827 121.074 -0.247 RESID 118 (L): C 175.450 175.450 176.694 -1.244 RESID 118 (L): CA 53.237 53.237 54.325 -1.088 RESID 118 (L): CB 40.511 40.511 44.095 -3.584 RESID 118 (L): H 8.249 8.249 8.479 -0.230 RESID 119 (Q): CA 57.033 57.033 54.958 2.075 RESID 120 (L): N 129.555 129.555 122.109 7.446 RESID 120 (L): HA 4.252 4.252 4.601 -0.349 RESID 120 (L): C 176.783 176.783 177.402 -0.619 RESID 120 (L): CA 54.391 54.391 54.997 -0.606 RESID 120 (L): CB 42.611 42.611 43.281 -0.670 RESID 120 (L): H 8.887 8.887 8.290 0.597 RESID 121 (R): N 122.844 122.844 123.003 -0.159 RESID 121 (R): HA 3.447 3.447 4.303 -0.856 RESID 121 (R): C 175.707 175.707 175.309 0.398 RESID 121 (R): CA 55.792 55.792 56.476 -0.684 RESID 121 (R): CB 29.488 29.488 30.535 -1.047 RESID 121 (R): H 8.189 8.189 8.473 -0.284 RESID 122 (D): N 121.253 121.253 120.716 0.537 RESID 122 (D): HA 4.420 4.420 4.863 -0.443 RESID 122 (D): CA 53.749 53.749 53.935 -0.187 RESID 122 (D): CB 41.493 41.493 42.225 -0.732 RESID 122 (D): H 7.347 7.347 8.443 -1.096 RESID 123 (A): N 124.178 124.178 126.051 -1.873 RESID 123 (A): HA 4.295 4.295 4.605 -0.310 RESID 123 (A): C 177.581 177.581 176.528 1.053 RESID 123 (A): CA 52.257 52.257 51.794 0.463 RESID 123 (A): CB 19.436 19.436 21.192 -1.756 RESID 123 (A): H 8.132 8.132 8.207 -0.075 RESID 124 (T): N 115.749 115.749 114.467 1.282 RESID 124 (T): HA 4.458 4.458 4.764 -0.306 RESID 124 (T): C 173.228 173.228 173.410 -0.182 RESID 124 (T): CA 60.060 60.060 59.325 0.735 RESID 124 (T): CB 69.431 69.431 68.959 0.472 RESID 124 (T): H 8.215 8.215 8.446 -0.231 RESID 128 (A): HA 4.232 4.232 4.833 -0.601 RESID 128 (A): C 177.493 177.493 177.201 0.292 RESID 128 (A): CA 52.299 52.299 51.582 0.717 RESID 128 (A): CB 19.270 19.270 20.185 -0.915 RESID 129 (I): N 119.862 119.862 116.711 3.151 RESID 129 (I): HA 4.064 4.064 4.450 -0.386 RESID 129 (I): C 176.394 176.394 175.370 1.024 RESID 129 (I): CA 61.118 61.118 60.203 0.915 RESID 129 (I): CB 38.250 38.250 39.281 -1.031 RESID 129 (I): H 8.082 8.082 8.188 -0.106 RESID 130 (V): N 123.792 123.792 122.600 1.192 RESID 130 (V): HA 4.074 4.074 4.264 -0.190 RESID 130 (V): C 175.993 175.993 176.129 -0.136 RESID 130 (V): CA 62.289 62.289 62.929 -0.640 RESID 130 (V): CB 32.667 32.667 32.658 0.008 RESID 130 (V): H 8.131 8.131 8.264 -0.133 RESID 136 (A): HA 4.167 4.167 4.162 0.005 RESID 136 (A): CA 54.496 54.496 54.543 -0.047 RESID 136 (A): CB 18.948 18.948 19.122 -0.174 RESID 137 (L): N 119.739 119.739 115.903 3.836 RESID 137 (L): CB 41.563 41.563 41.328 0.235 RESID 137 (L): H 8.370 8.370 7.675 0.695 RESID 139 (S): HA 4.585 4.585 4.585 -0.000 RESID 139 (S): C 172.668 172.668 173.222 -0.554 RESID 139 (S): CA 58.298 58.298 58.132 0.166 RESID 139 (S): CB 64.540 64.540 63.059 1.481 RESID 140 (S): N 112.587 112.587 114.634 -2.047 RESID 140 (S): HA 5.345 5.345 4.846 0.499 RESID 140 (S): C 174.766 174.766 173.925 0.841 RESID 140 (S): CA 55.766 55.766 56.866 -1.100 RESID 140 (S): CB 66.394 66.394 65.593 0.801 RESID 140 (S): H 7.456 7.456 7.510 -0.054 RESID 141 (H): N 121.856 121.856 117.676 4.180 RESID 141 (H): HA 4.506 4.506 4.779 -0.273 RESID 141 (H): C 175.640 175.640 175.128 0.512 RESID 141 (H): CA 60.274 60.274 58.478 1.796 RESID 141 (H): CB 32.429 32.429 32.032 0.397 RESID 141 (H): H 7.473 7.473 8.643 -1.170 RESID 142 (C): N 110.991 110.991 116.720 -5.729 RESID 142 (C): HA 5.275 5.275 4.501 0.774 RESID 142 (C): C 174.362 174.362 172.399 1.963 RESID 142 (C): CA 56.113 56.113 58.089 -1.976 RESID 142 (C): CB 31.385 31.385 29.886 1.499 RESID 142 (C): H 7.804 7.804 7.475 0.329 RESID 143 (R): N 123.094 123.094 121.721 1.373 RESID 143 (R): HA 5.174 5.174 4.895 0.279 RESID 143 (R): C 174.735 174.735 174.675 0.060 RESID 143 (R): CA 54.391 54.391 54.522 -0.131 RESID 143 (R): CB 33.087 33.087 34.831 -1.744 RESID 143 (R): H 8.869 8.869 8.158 0.711 RESID 144 (V): N 124.468 124.468 122.481 1.987 RESID 144 (V): HA 4.859 4.859 4.267 0.592 RESID 144 (V): C 175.013 175.013 173.547 1.466 RESID 144 (V): CA 59.762 59.762 61.542 -1.780 RESID 144 (V): CB 34.531 34.531 33.033 1.498 RESID 144 (V): H 8.834 8.834 8.243 0.591 RESID 145 (L): N 125.706 125.706 130.046 -4.340 RESID 145 (L): HA 4.679 4.679 5.213 -0.534 RESID 145 (L): C 173.219 173.219 175.201 -1.982 RESID 145 (L): CA 52.957 52.957 53.276 -0.319 RESID 145 (L): CB 42.374 42.374 44.103 -1.729 RESID 145 (L): H 7.606 7.606 7.866 -0.260 RESID 146 (L): N 128.106 128.106 123.321 4.785 RESID 146 (L): HA 4.516 4.516 4.773 -0.257 RESID 146 (L): C 172.850 172.850 175.163 -2.313 RESID 146 (L): CA 53.971 53.971 54.185 -0.214 RESID 146 (L): CB 40.883 40.883 42.661 -1.778 RESID 146 (L): H 8.387 8.387 7.846 0.541 RESID 147 (I): N 127.527 127.527 115.685 11.842 RESID 147 (I): HA 3.020 3.020 4.807 -1.787 RESID 147 (I): C 172.132 172.132 174.702 -2.570 RESID 147 (I): CA 63.327 63.327 59.907 3.420 RESID 147 (I): CB 35.498 35.498 41.575 -6.077 RESID 147 (I): H 8.814 8.814 7.732 1.082 RESID 148 (T): N 118.762 118.762 111.088 7.674 RESID 148 (T): C 174.584 174.584 174.336 0.248 RESID 148 (T): CA 58.211 58.211 58.715 -0.504 RESID 148 (T): CB 69.535 69.535 69.733 -0.198 RESID 148 (T): H 6.912 6.912 8.400 -1.488 RESID 149 (P): HA 4.208 4.208 4.476 -0.268 RESID 149 (P): C 179.695 179.695 178.235 1.460 RESID 149 (P): CA 66.025 66.025 64.876 1.149 RESID 149 (P): CB 31.559 31.559 31.738 -0.179 RESID 150 (G): N 105.134 105.134 106.993 -1.859 RESID 150 (G): C 176.935 176.935 175.280 1.655 RESID 150 (G): CA 46.918 46.918 45.453 1.465 RESID 150 (G): H 8.405 8.405 8.308 0.097 RESID 151 (F): N 124.888 124.888 121.956 2.932 RESID 151 (F): HA 4.240 4.240 4.401 -0.161 RESID 151 (F): C 176.815 176.815 177.196 -0.381 RESID 151 (F): CA 61.221 61.221 59.233 1.988 RESID 151 (F): CB 40.348 40.348 39.785 0.563 RESID 151 (F): H 8.308 8.308 7.910 0.398 RESID 152 (L): N 112.498 112.498 119.017 -6.519 RESID 152 (L): HA 4.011 4.011 4.050 -0.039 RESID 152 (L): C 177.698 177.698 177.274 0.424 RESID 152 (L): CA 56.477 56.477 57.646 -1.169 RESID 152 (L): CB 41.368 41.368 41.583 -0.215 RESID 152 (L): H 7.641 7.641 8.033 -0.392 RESID 153 (Q): N 114.736 114.736 116.063 -1.327 RESID 153 (Q): HA 4.322 4.322 4.042 0.280 RESID 153 (Q): C 174.854 174.854 176.687 -1.833 RESID 153 (Q): CA 55.196 55.196 56.841 -1.645 RESID 153 (Q): CB 29.661 29.661 28.358 1.302 RESID 153 (Q): H 7.250 7.250 7.854 -0.604 RESID 154 (D): N 123.331 123.331 122.642 0.689 RESID 154 (D): HA 5.113 5.113 4.758 0.355 RESID 154 (D): C 174.343 174.343 176.136 -1.793 RESID 154 (D): CA 50.752 50.752 53.029 -2.277 RESID 154 (D): CB 43.223 43.223 40.837 2.386 RESID 154 (D): H 7.402 7.402 7.817 -0.415 RESID 155 (P): HA 4.105 4.105 4.423 -0.318 RESID 155 (P): C 179.251 179.251 178.602 0.649 RESID 155 (P): CA 65.219 65.219 65.622 -0.403 RESID 155 (P): CB 32.301 32.301 32.096 0.205 RESID 156 (W): N 120.289 120.289 121.230 -0.941 RESID 156 (W): HA 4.238 4.238 4.381 -0.143 RESID 156 (W): C 178.474 178.474 178.227 0.247 RESID 156 (W): CA 62.196 62.196 61.243 0.953 RESID 156 (W): CB 28.856 28.856 29.444 -0.588 RESID 156 (W): H 8.264 8.264 8.477 -0.213 RESID 157 (C): N 120.377 120.377 116.558 3.819 RESID 157 (C): HA 5.470 5.470 4.067 1.403 RESID 157 (C): C 176.357 176.357 176.818 -0.461 RESID 157 (C): CA 63.840 63.840 63.217 0.623 RESID 157 (C): CB 25.771 25.771 26.917 -1.146 RESID 157 (C): H 7.722 7.722 8.558 -0.836 RESID 158 (K): N 118.119 118.119 121.386 -3.267 RESID 158 (K): HA 3.566 3.566 4.003 -0.437 RESID 158 (K): C 178.199 178.199 177.762 0.437 RESID 158 (K): CA 60.366 60.366 58.614 1.752 RESID 158 (K): CB 31.575 31.575 31.571 0.004 RESID 158 (K): H 8.218 8.218 7.599 0.619 RESID 159 (Y): N 119.640 119.640 117.151 2.489 RESID 159 (Y): HA 4.029 4.029 4.180 -0.151 RESID 159 (Y): C 177.653 177.653 179.021 -1.368 RESID 159 (Y): CA 61.453 61.453 61.269 0.184 RESID 159 (Y): CB 37.566 37.566 38.825 -1.258 RESID 159 (Y): H 7.653 7.653 8.297 -0.644 RESID 160 (Q): N 117.679 117.679 119.769 -2.090 RESID 160 (Q): HA 3.365 3.365 3.944 -0.579 RESID 160 (Q): C 179.001 179.001 177.597 1.404 RESID 160 (Q): CA 57.662 57.662 58.519 -0.857 RESID 160 (Q): CB 27.700 27.700 29.136 -1.436 RESID 160 (Q): H 7.681 7.681 8.258 -0.577 RESID 161 (M): N 118.199 118.199 117.599 0.600 RESID 161 (M): HA 3.694 3.694 4.453 -0.759 RESID 161 (M): C 176.401 176.401 177.236 -0.835 RESID 161 (M): CA 59.216 59.216 56.667 2.549 RESID 161 (M): CB 33.409 33.409 32.139 1.270 RESID 161 (M): H 8.180 8.180 8.287 -0.107 RESID 162 (L): N 118.957 118.957 118.736 0.221 RESID 162 (L): HA 3.837 3.837 3.914 -0.077 RESID 162 (L): C 180.283 180.283 177.963 2.320 RESID 162 (L): CA 57.917 57.917 57.861 0.056 RESID 162 (L): CB 40.995 40.995 40.275 0.720 RESID 162 (L): H 8.075 8.075 7.355 0.720 RESID 163 (Q): N 118.336 118.336 117.439 0.897 RESID 163 (Q): HA 3.705 3.705 4.086 -0.381 RESID 163 (Q): C 177.777 177.777 177.505 0.272 RESID 163 (Q): CA 58.413 58.413 58.124 0.289 RESID 163 (Q): CB 28.600 28.600 28.245 0.355 RESID 163 (Q): H 7.942 7.942 7.846 0.096 RESID 164 (A): N 119.959 119.959 121.142 -1.183 RESID 164 (A): HA 4.042 4.042 4.213 -0.171 RESID 164 (A): C 179.262 179.262 179.133 0.129 RESID 164 (A): CA 53.989 53.989 53.666 0.323 RESID 164 (A): CB 18.630 18.630 18.802 -0.172 RESID 164 (A): H 7.799 7.799 7.869 -0.070 RESID 165 (L): N 114.998 114.998 117.609 -2.611 RESID 165 (L): HA 4.236 4.236 4.200 0.036 RESID 165 (L): C 177.607 177.607 177.957 -0.350 RESID 165 (L): CA 55.779 55.779 57.301 -1.522 RESID 165 (L): CB 41.445 41.445 42.715 -1.270 RESID 165 (L): H 7.845 7.845 7.455 0.390 RESID 166 (T): N 111.635 111.635 107.596 4.039 RESID 166 (T): HA 4.257 4.257 4.400 -0.143 RESID 166 (T): C 174.392 174.392 175.834 -1.442 RESID 166 (T): CA 62.567 62.567 63.111 -0.544 RESID 166 (T): CB 69.866 69.866 71.181 -1.315 RESID 166 (T): H 7.411 7.411 7.652 -0.240 RESID 167 (E): N 122.576 122.576 124.012 -1.436 RESID 167 (E): HA 4.154 4.154 4.289 -0.135 RESID 167 (E): C 175.948 175.948 174.658 1.290 RESID 167 (E): CA 56.784 56.784 56.247 0.537 RESID 167 (E): CB 30.233 30.233 28.311 1.922 RESID 167 (E): H 7.887 7.887 7.964 -0.077 RESID 168 (A): N 125.918 125.918 123.105 2.813 RESID 168 (A): HA 4.504 4.504 4.698 -0.194 RESID 168 (A): C 175.126 175.126 175.961 -0.835 RESID 168 (A): CA 51.062 51.062 49.322 1.740 RESID 168 (A): CB 18.100 18.100 19.301 -1.201 RESID 168 (A): H 8.298 8.298 7.913 0.385 RESID 170 (G): CA 45.244 45.244 44.574 0.670 RESID 171 (A): N 123.789 123.789 126.449 -2.660 RESID 171 (A): HA 4.321 4.321 4.047 0.274 RESID 171 (A): C 177.454 177.454 177.389 0.065 RESID 171 (A): CA 52.252 52.252 54.070 -1.818 RESID 171 (A): CB 19.509 19.509 19.218 0.291 RESID 171 (A): H 7.976 7.976 8.317 -0.341 RESID 172 (E): N 120.476 120.476 118.334 2.142 RESID 172 (E): HA 4.295 4.295 4.176 0.119 RESID 172 (E): C 176.722 176.722 176.571 0.151 RESID 172 (E): CA 57.023 57.023 55.821 1.202 RESID 172 (E): CB 30.245 30.245 29.828 0.417 RESID 172 (E): H 8.496 8.496 7.897 0.599 RESID 173 (G): N 110.561 110.561 110.332 0.229 RESID 173 (G): C 173.221 173.221 174.356 -1.135 RESID 173 (G): CA 45.197 45.197 45.393 -0.196 RESID 173 (G): H 8.224 8.224 8.669 -0.445 RESID 174 (C): N 116.706 116.706 117.296 -0.590 RESID 174 (C): HA 4.447 4.447 4.476 -0.029 RESID 174 (C): C 173.522 173.522 173.980 -0.458 RESID 174 (C): CA 58.884 58.884 59.111 -0.227 RESID 174 (C): CB 28.608 28.608 29.256 -0.648 RESID 174 (C): H 7.611 7.611 8.154 -0.543 RESID 175 (T): N 123.215 123.215 112.476 10.739 RESID 175 (T): HA 4.921 4.921 4.807 0.114 RESID 175 (T): C 173.513 173.513 173.881 -0.368 RESID 175 (T): CA 62.024 62.024 60.176 1.848 RESID 175 (T): CB 69.021 69.021 71.529 -2.508 RESID 175 (T): H 8.584 8.584 7.976 0.608 RESID 176 (I): N 127.792 127.792 115.802 11.990 RESID 176 (I): HA 4.448 4.448 4.638 -0.190 RESID 176 (I): C 172.845 172.845 173.984 -1.139 RESID 176 (I): CA 58.292 58.292 57.376 0.916 RESID 176 (I): CB 41.048 41.048 38.602 2.446 RESID 176 (I): H 9.262 9.262 7.741 1.521 RESID 177 (P): HA 4.563 4.563 4.632 -0.069 RESID 177 (P): C 173.505 173.505 175.977 -2.472 RESID 177 (P): CA 61.567 61.567 62.274 -0.707 RESID 177 (P): CB 31.603 31.603 32.174 -0.571 RESID 178 (L): N 129.143 129.143 128.774 0.369 RESID 178 (L): HA 4.905 4.905 4.548 0.357 RESID 178 (L): C 173.590 173.590 174.899 -1.309 RESID 178 (L): CA 53.464 53.464 53.411 0.053 RESID 178 (L): CB 43.936 43.936 42.108 1.828 RESID 178 (L): H 8.946 8.946 8.058 0.888 RESID 179 (L): N 127.853 127.853 126.773 1.080 RESID 179 (L): HA 4.721 4.721 4.914 -0.193 RESID 179 (L): C 176.082 176.082 176.037 0.045 RESID 179 (L): CA 53.465 53.465 53.768 -0.303 RESID 179 (L): CB 40.973 40.973 45.964 -4.991 RESID 179 (L): H 8.664 8.664 7.579 1.085 RESID 180 (S): N 118.766 118.766 116.950 1.816 RESID 180 (S): C 173.905 173.905 174.237 -0.332 RESID 180 (S): CA 56.727 56.727 58.146 -1.419 RESID 180 (S): CB 64.086 64.086 65.131 -1.045 RESID 180 (S): H 8.430 8.430 8.678 -0.248 RESID 181 (G): C 173.975 173.975 173.572 0.403 RESID 181 (G): CA 46.084 46.084 44.921 1.163 RESID 182 (L): N 118.541 118.541 120.284 -1.743 RESID 182 (L): HA 4.531 4.531 4.562 -0.031 RESID 182 (L): C 176.673 176.673 176.860 -0.187 RESID 182 (L): CA 53.432 53.432 53.617 -0.185 RESID 182 (L): CB 45.065 45.065 44.771 0.294 RESID 182 (L): H 7.555 7.555 7.798 -0.243 RESID 185 (A): HA 3.977 3.977 4.626 -0.649 RESID 185 (A): C 177.699 177.699 176.701 0.998 RESID 185 (A): CA 53.599 53.599 52.249 1.350 RESID 185 (A): CB 18.299 18.299 17.002 1.298 RESID 186 (A): N 119.520 119.520 122.494 -2.974 RESID 186 (A): HA 4.305 4.305 4.552 -0.247 RESID 186 (A): C 176.907 176.907 177.790 -0.883 RESID 186 (A): CA 51.046 51.046 52.087 -1.041 RESID 186 (A): CB 19.892 19.892 20.003 -0.111 RESID 186 (A): H 7.671 7.671 7.800 -0.129 RESID 187 (Y): N 120.874 120.874 120.834 0.040 RESID 187 (Y): HA 4.247 4.247 4.384 -0.137 RESID 187 (Y): C 174.557 174.557 174.390 0.167 RESID 187 (Y): CA 54.891 54.891 57.400 -2.509 RESID 187 (Y): CB 35.746 35.746 37.784 -2.038 RESID 187 (Y): H 7.379 7.379 7.868 -0.489 RESID 189 (P): HA 4.131 4.131 4.524 -0.393 RESID 189 (P): C 178.528 178.528 177.858 0.670 RESID 189 (P): CA 64.545 64.545 65.024 -0.479 RESID 189 (P): CB 31.717 31.717 32.223 -0.506 RESID 190 (E): N 118.023 118.023 117.923 0.100 RESID 190 (E): HA 3.882 3.882 3.883 -0.001 RESID 190 (E): C 177.232 177.232 178.658 -1.426 RESID 190 (E): CA 59.673 59.673 58.735 0.938 RESID 190 (E): CB 28.524 28.524 28.948 -0.424 RESID 190 (E): H 9.758 9.758 8.293 1.465 RESID 191 (L): N 115.896 115.896 118.305 -2.409 RESID 191 (L): HA 4.100 4.100 4.050 0.050 RESID 191 (L): CA 55.026 55.026 57.569 -2.543 RESID 191 (L): CB 41.311 41.311 42.754 -1.443 RESID 191 (L): H 7.354 7.354 7.821 -0.467 RESID 197 (V): CB 27.462 27.462 32.389 -4.927 RESID 198 (D): HA 4.646 4.646 4.387 0.259 RESID 198 (D): C 176.459 176.459 176.737 -0.278 RESID 198 (D): CA 53.739 53.739 55.792 -2.053 RESID 198 (D): CB 41.627 41.627 41.366 0.261 RESID 199 (G): N 115.611 115.611 107.107 8.504 RESID 199 (G): C 174.025 174.025 173.737 0.288 RESID 199 (G): CA 46.239 46.239 44.630 1.609 RESID 199 (G): H 8.716 8.716 8.350 0.366 RESID 200 (R): N 118.896 118.896 120.917 -2.021 RESID 200 (R): C 176.960 176.960 177.024 -0.064 RESID 200 (R): CA 56.513 56.513 57.449 -0.936 RESID 200 (R): CB 30.551 30.551 30.735 -0.184 RESID 200 (R): H 7.932 7.932 8.188 -0.256 RESID 203 (D): HA 5.018 5.018 4.798 0.220 RESID 203 (D): C 178.018 178.018 176.707 1.311 RESID 203 (D): CA 52.661 52.661 53.845 -1.184 RESID 203 (D): CB 40.582 40.582 41.811 -1.229 RESID 204 (G): N 108.943 108.943 108.560 0.383 RESID 204 (G): C 174.311 174.311 175.349 -1.038 RESID 204 (G): CA 46.221 46.221 45.076 1.145 RESID 204 (G): H 7.933 7.933 8.378 -0.445 RESID 205 (G): N 103.691 103.691 108.417 -4.726 RESID 205 (G): C 174.783 174.783 174.661 0.122 RESID 205 (G): CA 44.981 44.981 43.671 1.310 RESID 205 (G): H 7.590 7.590 8.597 -1.007 RESID 206 (F): N 120.850 120.850 124.198 -3.348 RESID 206 (F): C 177.316 177.316 176.961 0.355 RESID 206 (F): CA 59.111 59.111 61.824 -2.713 RESID 206 (F): CB 34.454 34.454 39.636 -5.182 RESID 206 (F): H 7.433 7.433 7.737 -0.304 RESID 207 (R): HA 4.271 4.271 3.979 0.292 RESID 207 (R): CA 60.279 60.279 58.372 1.907 RESID 207 (R): CB 29.384 29.384 29.471 -0.087 RESID 208 (Q): N 118.275 118.275 119.247 -0.972 RESID 208 (Q): HA 4.036 4.036 4.026 0.010 RESID 208 (Q): C 180.004 180.004 177.763 2.241 RESID 208 (Q): CA 59.330 59.330 58.584 0.746 RESID 208 (Q): CB 29.516 29.516 28.330 1.186 RESID 208 (Q): H 8.320 8.320 7.862 0.458 RESID 209 (V): N 121.258 121.258 120.207 1.051 RESID 209 (V): HA 3.528 3.528 3.605 -0.077 RESID 209 (V): C 176.536 176.536 177.121 -0.585 RESID 209 (V): CA 67.469 67.469 65.507 1.962 RESID 209 (V): CB 31.019 31.019 31.157 -0.138 RESID 209 (V): H 8.269 8.269 7.889 0.380 RESID 210 (K): N 120.470 120.470 118.915 1.555 RESID 210 (K): HA 3.503 3.503 3.987 -0.484 RESID 210 (K): C 178.066 178.066 178.522 -0.456 RESID 210 (K): CA 61.018 61.018 59.522 1.496 RESID 210 (K): CB 32.018 32.018 32.084 -0.066 RESID 210 (K): H 8.227 8.227 8.010 0.217 RESID 211 (E): N 117.072 117.072 118.489 -1.417 RESID 211 (E): HA 3.892 3.892 4.124 -0.232 RESID 211 (E): C 178.952 178.952 178.699 0.253 RESID 211 (E): CA 59.375 59.375 58.767 0.608 RESID 211 (E): CB 29.266 29.266 29.264 0.002 RESID 211 (E): H 8.661 8.661 7.526 1.135 RESID 212 (A): N 123.215 123.215 121.263 1.952 RESID 212 (A): HA 4.007 4.007 4.183 -0.176 RESID 212 (A): C 180.717 180.717 178.789 1.928 RESID 212 (A): CA 55.289 55.289 54.512 0.777 RESID 212 (A): CB 18.026 18.026 18.583 -0.557 RESID 212 (A): H 8.037 8.037 7.710 0.327 RESID 213 (V): N 121.109 121.109 117.249 3.860 RESID 213 (V): HA 3.755 3.755 4.028 -0.273 RESID 213 (V): C 178.113 178.113 176.754 1.359 RESID 213 (V): CA 65.937 65.937 64.325 1.612 RESID 213 (V): CB 31.543 31.543 32.971 -1.428 RESID 213 (V): H 8.302 8.302 7.330 0.972 RESID 214 (M): N 117.106 117.106 117.974 -0.868 RESID 214 (M): HA 4.050 4.050 4.496 -0.446 RESID 214 (M): C 179.115 179.115 178.036 1.079 RESID 214 (M): CA 58.016 58.016 57.709 0.307 RESID 214 (M): CB 30.286 30.286 32.277 -1.991 RESID 214 (M): H 8.374 8.374 7.855 0.519 RESID 215 (R): N 119.366 119.366 120.490 -1.124 RESID 215 (R): HA 3.925 3.925 4.008 -0.083 RESID 215 (R): C 178.995 178.995 178.596 0.399 RESID 215 (R): CA 59.685 59.685 58.576 1.109 RESID 215 (R): CB 29.673 29.673 28.383 1.290 RESID 215 (R): H 8.214 8.214 8.049 0.165 RESID 216 (Y): N 119.622 119.622 121.312 -1.690 RESID 216 (Y): HA 4.113 4.113 4.293 -0.180 RESID 216 (Y): C 179.316 179.316 176.421 2.895 RESID 216 (Y): CA 62.067 62.067 60.193 1.874 RESID 216 (Y): CB 38.004 38.004 38.041 -0.037 RESID 216 (Y): H 7.561 7.561 7.996 -0.435 RESID 217 (L): N 119.966 119.966 119.156 0.810 RESID 217 (L): HA 3.486 3.486 3.517 -0.031 RESID 217 (L): C 179.705 179.705 178.980 0.725 RESID 217 (L): CA 57.590 57.590 57.241 0.349 RESID 217 (L): CB 40.983 40.983 41.273 -0.290 RESID 217 (L): H 8.656 8.656 7.765 0.891 RESID 218 (Q): N 117.026 117.026 118.016 -0.990 RESID 218 (Q): HA 3.985 3.985 4.006 -0.021 RESID 218 (Q): C 177.092 177.092 178.469 -1.377 RESID 218 (Q): CA 57.702 57.702 58.095 -0.393 RESID 218 (Q): CB 28.273 28.273 27.899 0.374 RESID 218 (Q): H 7.808 7.808 7.679 0.129 RESID 219 (T): N 109.130 109.130 114.595 -5.465 RESID 219 (T): HA 4.180 4.180 4.210 -0.030 RESID 219 (T): C 174.675 174.675 174.490 0.185 RESID 219 (T): CA 62.634 62.634 63.593 -0.959 RESID 219 (T): CB 69.779 69.779 68.926 0.853 RESID 219 (T): H 7.553 7.553 7.485 0.068 RESID 220 (L): N 121.510 121.510 119.235 2.275 RESID 220 (L): HA 4.133 4.133 4.800 -0.667 RESID 220 (L): C 176.562 176.562 175.095 1.467 RESID 220 (L): CA 54.529 54.529 53.920 0.609 RESID 220 (L): CB 41.418 41.418 42.208 -0.790 RESID 220 (L): H 6.886 6.886 7.510 -0.624 N HA C CA CB H RESID 83 (S): -3.132 -0.156 -1.082 0.943 0.362 -0.874 RESID 84 (K): -0.813 ----- 0.762 -1.517 3.016 -0.619 RESID 85 (D): 2.005 ----- ----- ----- ----- -0.055 RESID 86 (Y): -6.930 -0.183 ----- -1.195 1.167 -0.174 RESID 87 (D): -3.618 -0.018 0.609 2.260 0.825 0.065 RESID 88 (V): -1.267 -0.022 -1.206 -0.177 0.371 0.547 RESID 89 (C): 0.163 -0.203 1.826 -0.372 -1.323 -0.289 RESID 90 (V): 1.085 0.144 -0.507 1.787 -0.404 1.010 RESID 91 (C): 3.364 0.011 -0.664 1.417 0.382 0.871 RESID 92 (H): 1.156 0.556 -0.617 -0.870 3.374 0.445 RESID 93 (S): 3.325 ----- ----- 1.720 0.034 2.126 RESID 94 (E): ----- 0.187 1.161 1.492 0.760 ----- RESID 95 (E): -1.784 0.202 0.892 -0.130 1.512 0.514 RESID 96 (D): -0.462 0.254 -2.311 -0.220 1.767 -0.069 RESID 97 (L): 0.549 -0.926 -0.694 0.506 0.557 -0.414 RESID 98 (V): -0.811 -0.553 -0.438 1.941 0.217 0.270 RESID 99 (A): -0.659 0.069 0.257 -0.164 0.038 -0.099 RESID 100 (A): -1.425 0.466 -0.153 0.160 0.953 -0.219 RESID 101 (Q): 1.030 -0.217 1.593 -0.166 -0.300 0.665 RESID 102 (D): 1.686 -0.031 0.733 0.521 -1.214 1.300 RESID 103 (L): 3.277 -1.092 -1.097 0.035 -1.859 0.391 RESID 104 (V): 1.048 -0.585 -0.314 2.565 0.042 -0.029 RESID 105 (S): -1.824 0.111 1.043 -0.085 -0.112 0.640 RESID 106 (Y): 4.459 -0.133 1.366 -0.743 0.594 0.895 RESID 107 (L): 3.247 -0.564 -0.054 1.909 -0.486 0.876 RESID 108 (E): -0.618 0.248 -0.510 -0.353 0.225 0.353 RESID 109 (G): -1.909 ----- 1.059 0.626 ----- -0.140 RESID 111 (T): ----- -0.088 ----- 0.190 0.128 ----- RESID 112 (A): ----- 0.219 -0.575 -0.620 -0.251 ----- RESID 113 (S): 2.051 -0.015 0.771 0.148 0.158 0.210 RESID 114 (L): -2.288 -0.378 0.003 -0.667 -0.623 -0.313 RESID 115 (R): 0.408 -0.065 1.451 0.151 -1.649 1.192 RESID 116 (A): 4.982 1.187 -2.317 -0.781 3.798 1.550 RESID 117 (F): -3.241 -0.249 -1.201 -0.402 -0.192 -0.519 RESID 118 (L): -0.247 ----- -1.244 -1.088 -3.584 -0.230 RESID 119 (Q): ----- ----- ----- 2.075 ----- ----- RESID 120 (L): 7.446 -0.349 -0.619 -0.606 -0.670 0.597 RESID 121 (R): -0.159 -0.856 0.398 -0.684 -1.047 -0.284 RESID 122 (D): 0.537 -0.443 ----- -0.187 -0.732 -1.096 RESID 123 (A): -1.873 -0.310 1.053 0.463 -1.756 -0.075 RESID 124 (T): 1.282 -0.306 -0.182 0.735 0.472 -0.231 RESID 128 (A): ----- -0.601 0.292 0.717 -0.915 ----- RESID 129 (I): 3.151 -0.386 1.024 0.915 -1.031 -0.106 RESID 130 (V): 1.192 -0.190 -0.136 -0.640 0.008 -0.133 RESID 136 (A): ----- 0.005 ----- -0.047 -0.174 ----- RESID 137 (L): 3.836 ----- ----- ----- 0.235 0.695 RESID 139 (S): ----- -0.000 -0.554 0.166 1.481 ----- RESID 140 (S): -2.047 0.499 0.841 -1.100 0.801 -0.054 RESID 141 (H): 4.180 -0.273 0.512 1.796 0.397 -1.170 RESID 142 (C): -5.729 0.774 1.963 -1.976 1.499 0.329 RESID 143 (R): 1.373 0.279 0.060 -0.131 -1.744 0.711 RESID 144 (V): 1.987 0.592 1.466 -1.780 1.498 0.591 RESID 145 (L): -4.340 -0.534 -1.982 -0.319 -1.729 -0.260 RESID 146 (L): 4.785 -0.257 -2.313 -0.214 -1.778 0.541 RESID 147 (I): 11.842 -1.787 -2.570 3.420 -6.077 1.082 RESID 148 (T): 7.674 ----- 0.248 -0.504 -0.198 -1.488 RESID 149 (P): ----- -0.268 1.460 1.149 -0.179 ----- RESID 150 (G): -1.859 ----- 1.655 1.465 ----- 0.097 RESID 151 (F): 2.932 -0.161 -0.381 1.988 0.563 0.398 RESID 152 (L): -6.519 -0.039 0.424 -1.169 -0.215 -0.392 RESID 153 (Q): -1.327 0.280 -1.833 -1.645 1.302 -0.604 RESID 154 (D): 0.689 0.355 -1.793 -2.277 2.386 -0.415 RESID 155 (P): ----- -0.318 0.649 -0.403 0.205 ----- RESID 156 (W): -0.941 -0.143 0.247 0.953 -0.588 -0.213 RESID 157 (C): 3.819 1.403 -0.461 0.623 -1.146 -0.836 RESID 158 (K): -3.267 -0.437 0.437 1.752 0.004 0.619 RESID 159 (Y): 2.489 -0.151 -1.368 0.184 -1.258 -0.644 RESID 160 (Q): -2.090 -0.579 1.404 -0.857 -1.436 -0.577 RESID 161 (M): 0.600 -0.759 -0.835 2.549 1.270 -0.107 RESID 162 (L): 0.221 -0.077 2.320 0.056 0.720 0.720 RESID 163 (Q): 0.897 -0.381 0.272 0.289 0.355 0.096 RESID 164 (A): -1.183 -0.171 0.129 0.323 -0.172 -0.070 RESID 165 (L): -2.611 0.036 -0.350 -1.522 -1.270 0.390 RESID 166 (T): 4.039 -0.143 -1.442 -0.544 -1.315 -0.240 RESID 167 (E): -1.436 -0.135 1.290 0.537 1.922 -0.077 RESID 168 (A): 2.813 -0.194 -0.835 1.740 -1.201 0.385 RESID 170 (G): ----- ----- ----- 0.670 ----- ----- RESID 171 (A): -2.660 0.274 0.065 -1.818 0.291 -0.341 RESID 172 (E): 2.142 0.119 0.151 1.202 0.417 0.599 RESID 173 (G): 0.229 ----- -1.135 -0.196 ----- -0.445 RESID 174 (C): -0.590 -0.029 -0.458 -0.227 -0.648 -0.543 RESID 175 (T): 10.739 0.114 -0.368 1.848 -2.508 0.608 RESID 176 (I): 11.990 -0.190 -1.139 0.916 2.446 1.521 RESID 177 (P): ----- -0.069 -2.472 -0.707 -0.571 ----- RESID 178 (L): 0.369 0.357 -1.309 0.053 1.828 0.888 RESID 179 (L): 1.080 -0.193 0.045 -0.303 -4.991 1.085 RESID 180 (S): 1.816 ----- -0.332 -1.419 -1.045 -0.248 RESID 181 (G): ----- ----- 0.403 1.163 ----- ----- RESID 182 (L): -1.743 -0.031 -0.187 -0.185 0.294 -0.243 RESID 185 (A): ----- -0.649 0.998 1.350 1.298 ----- RESID 186 (A): -2.974 -0.247 -0.883 -1.041 -0.111 -0.129 RESID 187 (Y): 0.040 -0.137 0.167 -2.509 -2.038 -0.489 RESID 189 (P): ----- -0.393 0.670 -0.479 -0.506 ----- RESID 190 (E): 0.100 -0.001 -1.426 0.938 -0.424 1.465 RESID 191 (L): -2.409 0.050 ----- -2.543 -1.443 -0.467 RESID 197 (V): ----- ----- ----- ----- -4.927 ----- RESID 198 (D): ----- 0.259 -0.278 -2.053 0.261 ----- RESID 199 (G): 8.504 ----- 0.288 1.609 ----- 0.366 RESID 200 (R): -2.021 ----- -0.064 -0.936 -0.184 -0.256 RESID 203 (D): ----- 0.220 1.311 -1.184 -1.229 ----- RESID 204 (G): 0.383 ----- -1.038 1.145 ----- -0.445 RESID 205 (G): -4.726 ----- 0.122 1.310 ----- -1.007 RESID 206 (F): -3.348 ----- 0.355 -2.713 -5.182 -0.304 RESID 207 (R): ----- 0.292 ----- 1.907 -0.087 ----- RESID 208 (Q): -0.972 0.010 2.241 0.746 1.186 0.458 RESID 209 (V): 1.051 -0.077 -0.585 1.962 -0.138 0.380 RESID 210 (K): 1.555 -0.484 -0.456 1.496 -0.066 0.217 RESID 211 (E): -1.417 -0.232 0.253 0.608 0.002 1.135 RESID 212 (A): 1.952 -0.176 1.928 0.777 -0.557 0.327 RESID 213 (V): 3.860 -0.273 1.359 1.612 -1.428 0.972 RESID 214 (M): -0.868 -0.446 1.079 0.307 -1.991 0.519 RESID 215 (R): -1.124 -0.083 0.399 1.109 1.290 0.165 RESID 216 (Y): -1.690 -0.180 2.895 1.874 -0.037 -0.435 RESID 217 (L): 0.810 -0.031 0.725 0.349 -0.290 0.891 RESID 218 (Q): -0.990 -0.021 -1.377 -0.393 0.374 0.129 RESID 219 (T): -5.465 -0.030 0.185 -0.959 0.853 0.068 RESID 220 (L): 2.275 -0.667 1.467 0.609 -0.790 -0.624 DATA CS_STAT_INFO N RMS: 3.474 ppm Count: 99 Average Difference: -0.516 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 115 Average Difference: 0.104 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 106 Average Difference: -0.017 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 115 Average Difference: -0.180 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.601 ppm Count: 108 Average Difference: 0.248 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 99 Average Difference: -0.140 +/- 0.652 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.071 -0.268 RESID 82 (W): C 175.458 175.458 175.253 0.205 RESID 82 (W): CA 55.726 55.726 55.644 0.082 RESID 82 (W): CB 28.292 28.292 29.171 -0.879 RESID 83 (S): N 115.142 115.142 115.959 -0.817 RESID 83 (S): HA 4.341 4.341 4.464 -0.123 RESID 83 (S): C 173.515 173.515 174.548 -1.033 RESID 83 (S): CA 60.090 60.090 59.351 0.739 RESID 83 (S): CB 63.720 63.720 63.590 0.130 RESID 83 (S): H 7.703 7.703 8.234 -0.531 RESID 84 (K): N 117.459 117.459 119.667 -2.208 RESID 84 (K): C 175.682 175.682 175.383 0.299 RESID 84 (K): CA 54.556 54.556 56.252 -1.696 RESID 84 (K): CB 35.909 35.909 33.777 2.132 RESID 84 (K): H 7.051 7.051 7.773 -0.722 RESID 85 (D): N 120.354 120.354 119.842 0.512 RESID 85 (D): H 8.430 8.430 8.714 -0.284 RESID 86 (Y): N 111.899 111.899 119.037 -7.138 RESID 86 (Y): HA 4.625 4.625 4.857 -0.232 RESID 86 (Y): CA 56.601 56.601 57.503 -0.902 RESID 86 (Y): CB 41.643 41.643 40.418 1.225 RESID 86 (Y): H 7.789 7.789 7.511 0.278 RESID 87 (D): N 118.283 118.283 121.055 -2.772 RESID 87 (D): HA 5.108 5.108 5.135 -0.027 RESID 87 (D): C 176.004 176.004 175.209 0.795 RESID 87 (D): CA 57.287 57.287 54.834 2.453 RESID 87 (D): CB 44.463 44.463 44.241 0.222 RESID 87 (D): H 9.478 9.478 9.405 0.073 RESID 88 (V): N 116.247 116.247 117.792 -1.545 RESID 88 (V): HA 4.794 4.794 4.817 -0.023 RESID 88 (V): C 172.171 172.171 173.446 -1.275 RESID 88 (V): CA 60.265 60.265 60.586 -0.321 RESID 88 (V): CB 36.044 36.044 35.326 0.718 RESID 88 (V): H 8.396 8.396 7.784 0.612 RESID 89 (C): N 125.782 125.782 125.506 0.276 RESID 89 (C): HA 4.498 4.498 4.595 -0.097 RESID 89 (C): C 174.512 174.512 172.328 2.184 RESID 89 (C): CA 55.754 55.754 55.913 -0.159 RESID 89 (C): CB 28.721 28.721 30.282 -1.562 RESID 89 (C): H 8.214 8.214 8.197 0.017 RESID 90 (V): N 129.031 129.031 126.817 2.214 RESID 90 (V): HA 4.535 4.535 4.767 -0.232 RESID 90 (V): C 173.477 173.477 173.913 -0.436 RESID 90 (V): CA 61.937 61.937 59.394 2.543 RESID 90 (V): CB 32.952 32.952 34.922 -1.970 RESID 90 (V): H 8.779 8.779 8.733 0.046 RESID 91 (C): N 130.380 130.380 127.644 2.736 RESID 91 (C): HA 4.950 4.950 4.928 0.022 RESID 91 (C): C 172.763 172.763 173.336 -0.573 RESID 91 (C): CA 58.151 58.151 56.656 1.495 RESID 91 (C): CB 28.404 28.404 27.888 0.516 RESID 91 (C): H 9.138 9.138 8.136 1.002 RESID 92 (H): N 125.262 125.262 121.949 3.313 RESID 92 (H): HA 5.514 5.514 4.833 0.681 RESID 92 (H): C 173.125 173.125 173.517 -0.392 RESID 92 (H): CA 53.678 53.678 54.480 -0.802 RESID 92 (H): CB 34.880 34.880 30.903 3.977 RESID 92 (H): H 8.985 8.985 8.542 0.443 RESID 93 (S): N 118.636 118.636 115.067 3.569 RESID 93 (S): CA 58.312 58.312 58.001 0.311 RESID 93 (S): CB 64.958 64.958 64.236 0.722 RESID 93 (S): H 10.453 10.453 8.824 1.629 RESID 94 (E): HA 4.025 4.025 3.946 0.079 RESID 94 (E): C 178.683 178.683 178.089 0.594 RESID 94 (E): CA 60.451 60.451 58.784 1.667 RESID 94 (E): CB 29.496 29.496 29.637 -0.141 RESID 95 (E): N 117.324 117.324 119.078 -1.754 RESID 95 (E): HA 4.230 4.230 4.168 0.062 RESID 95 (E): C 176.950 176.950 176.997 -0.047 RESID 95 (E): CA 57.986 57.986 58.589 -0.603 RESID 95 (E): CB 30.724 30.724 29.185 1.539 RESID 95 (E): H 8.485 8.485 8.565 -0.080 RESID 96 (D): N 118.103 118.103 118.884 -0.781 RESID 96 (D): HA 5.171 5.171 5.069 0.102 RESID 96 (D): C 174.269 174.269 176.953 -2.684 RESID 96 (D): CA 53.375 53.375 53.767 -0.392 RESID 96 (D): CB 43.093 43.093 42.063 1.030 RESID 96 (D): H 7.511 7.511 7.666 -0.155 RESID 97 (L): N 120.251 120.251 120.335 -0.084 RESID 97 (L): HA 3.484 3.484 4.396 -0.912 RESID 97 (L): C 176.892 176.892 177.839 -0.947 RESID 97 (L): CA 59.118 59.118 58.724 0.394 RESID 97 (L): CB 42.247 42.247 41.612 0.635 RESID 97 (L): H 7.115 7.115 7.462 -0.347 RESID 98 (V): N 117.053 117.053 118.547 -1.494 RESID 98 (V): HA 3.561 3.561 4.021 -0.460 RESID 98 (V): C 177.735 177.735 177.712 0.023 RESID 98 (V): CA 67.042 67.042 65.766 1.276 RESID 98 (V): CB 30.891 30.891 30.986 -0.095 RESID 98 (V): H 8.289 8.289 7.982 0.307 RESID 99 (A): N 122.277 122.277 122.579 -0.302 RESID 99 (A): HA 4.212 4.212 4.129 0.083 RESID 99 (A): C 179.621 179.621 179.355 0.266 RESID 99 (A): CA 55.002 55.002 55.088 -0.086 RESID 99 (A): CB 18.320 18.320 18.120 0.200 RESID 99 (A): H 7.724 7.724 7.727 -0.003 RESID 100 (A): N 119.565 119.565 121.635 -2.070 RESID 100 (A): HA 4.237 4.237 3.691 0.546 RESID 100 (A): C 179.256 179.256 178.948 0.308 RESID 100 (A): CA 55.235 55.235 55.246 -0.011 RESID 100 (A): CB 18.565 18.565 17.852 0.713 RESID 100 (A): H 8.033 8.033 8.226 -0.193 RESID 101 (Q): N 118.001 118.001 116.972 1.029 RESID 101 (Q): HA 3.770 3.770 3.976 -0.206 RESID 101 (Q): C 179.423 179.423 177.706 1.717 RESID 101 (Q): CA 58.715 58.715 58.935 -0.220 RESID 101 (Q): CB 28.058 28.058 28.264 -0.206 RESID 101 (Q): H 8.662 8.662 7.919 0.743 RESID 102 (D): N 122.430 122.430 119.735 2.695 RESID 102 (D): HA 4.425 4.425 4.423 0.002 RESID 102 (D): C 179.197 179.197 178.234 0.963 RESID 102 (D): CA 57.397 57.397 56.943 0.454 RESID 102 (D): CB 39.585 39.585 40.921 -1.336 RESID 102 (D): H 8.732 8.732 7.556 1.176 RESID 103 (L): N 124.170 124.170 121.444 2.726 RESID 103 (L): HA 3.303 3.303 4.378 -1.075 RESID 103 (L): C 178.120 178.120 178.518 -0.398 RESID 103 (L): CA 57.766 57.766 57.609 0.156 RESID 103 (L): CB 39.593 39.593 41.999 -2.406 RESID 103 (L): H 8.131 8.131 7.528 0.603 RESID 104 (V): N 120.291 120.291 118.723 1.568 RESID 104 (V): HA 3.141 3.141 3.703 -0.562 RESID 104 (V): C 177.461 177.461 177.439 0.022 RESID 104 (V): CA 68.307 68.307 65.594 2.713 RESID 104 (V): CB 31.147 31.147 31.577 -0.430 RESID 104 (V): H 8.093 8.093 7.877 0.216 RESID 105 (S): N 114.019 114.019 115.517 -1.498 RESID 105 (S): HA 4.247 4.247 4.092 0.155 RESID 105 (S): C 177.401 177.401 176.456 0.945 RESID 105 (S): CA 61.824 61.824 62.053 -0.229 RESID 105 (S): CB 62.704 62.704 62.681 0.023 RESID 105 (S): H 8.473 8.473 7.902 0.571 RESID 106 (Y): N 123.457 123.457 119.780 3.677 RESID 106 (Y): HA 4.110 4.110 4.255 -0.145 RESID 106 (Y): C 178.447 178.447 177.219 1.228 RESID 106 (Y): CA 60.894 60.894 61.557 -0.663 RESID 106 (Y): CB 38.912 38.912 38.235 0.677 RESID 106 (Y): H 8.301 8.301 7.370 0.931 RESID 107 (L): N 119.240 119.240 116.363 2.877 RESID 107 (L): HA 3.705 3.705 4.245 -0.540 RESID 107 (L): C 179.123 179.123 178.973 0.150 RESID 107 (L): CA 57.949 57.949 55.934 2.015 RESID 107 (L): CB 40.696 40.696 41.134 -0.438 RESID 107 (L): H 8.547 8.547 7.682 0.865 RESID 108 (E): N 119.005 119.005 119.732 -0.727 RESID 108 (E): HA 4.585 4.585 4.309 0.276 RESID 108 (E): C 178.348 178.348 178.672 -0.324 RESID 108 (E): CA 58.654 58.654 58.879 -0.225 RESID 108 (E): CB 30.190 30.190 30.061 0.130 RESID 108 (E): H 8.576 8.576 8.136 0.440 RESID 109 (G): N 105.353 105.353 107.083 -1.730 RESID 109 (G): C 174.390 174.390 173.244 1.146 RESID 109 (G): CA 45.229 45.229 44.606 0.623 RESID 109 (G): H 7.726 7.726 7.792 -0.066 RESID 111 (T): HA 4.114 4.114 4.195 -0.081 RESID 111 (T): CA 64.024 64.024 64.163 -0.139 RESID 111 (T): CB 68.900 68.900 68.259 0.641 RESID 112 (A): HA 4.294 4.294 4.125 0.169 RESID 112 (A): C 176.614 176.614 177.540 -0.926 RESID 112 (A): CA 52.678 52.678 53.101 -0.423 RESID 112 (A): CB 18.862 18.862 19.169 -0.307 RESID 113 (S): N 113.402 113.402 110.690 2.712 RESID 113 (S): HA 4.073 4.073 4.022 0.051 RESID 113 (S): C 174.486 174.486 173.462 1.024 RESID 113 (S): CA 58.596 58.596 58.517 0.079 RESID 113 (S): CB 62.203 62.203 61.293 0.910 RESID 113 (S): H 8.107 8.107 7.918 0.189 RESID 114 (L): N 119.004 119.004 121.223 -2.219 RESID 114 (L): HA 4.115 4.115 4.410 -0.295 RESID 114 (L): C 175.657 175.657 174.811 0.846 RESID 114 (L): CA 54.419 54.419 54.657 -0.238 RESID 114 (L): CB 43.183 43.183 43.807 -0.624 RESID 114 (L): H 7.184 7.184 7.545 -0.361 RESID 115 (R): N 122.105 122.105 123.742 -1.637 RESID 115 (R): HA 4.898 4.898 4.664 0.234 RESID 115 (R): C 176.534 176.534 174.825 1.709 RESID 115 (R): CA 54.453 54.453 54.896 -0.443 RESID 115 (R): CB 29.988 29.988 31.285 -1.297 RESID 115 (R): H 9.724 9.724 8.593 1.131 RESID 116 (A): N 131.894 131.894 126.528 5.366 RESID 116 (A): HA 6.227 6.227 5.223 1.004 RESID 116 (A): C 174.376 174.376 176.489 -2.113 RESID 116 (A): CA 50.044 50.044 50.390 -0.346 RESID 116 (A): CB 24.421 24.421 21.167 3.254 RESID 116 (A): H 9.955 9.955 8.341 1.614 RESID 117 (F): N 116.116 116.116 115.766 0.350 RESID 117 (F): HA 4.766 4.766 5.007 -0.241 RESID 117 (F): C 172.358 172.358 172.818 -0.460 RESID 117 (F): CA 55.508 55.508 56.064 -0.556 RESID 117 (F): CB 41.139 41.139 41.313 -0.174 RESID 117 (F): H 8.078 8.078 8.406 -0.328 RESID 118 (L): N 120.827 120.827 116.342 4.485 RESID 118 (L): C 175.450 175.450 175.864 -0.414 RESID 118 (L): CA 53.237 53.237 53.421 -0.184 RESID 118 (L): CB 40.511 40.511 45.611 -5.100 RESID 118 (L): H 8.249 8.249 8.282 -0.033 RESID 119 (Q): CA 57.033 57.033 54.823 2.210 RESID 120 (L): N 129.555 129.555 123.822 5.733 RESID 120 (L): HA 4.252 4.252 4.424 -0.172 RESID 120 (L): C 176.783 176.783 177.722 -0.939 RESID 120 (L): CA 54.391 54.391 54.728 -0.337 RESID 120 (L): CB 42.611 42.611 43.274 -0.663 RESID 120 (L): H 8.887 8.887 8.280 0.607 RESID 121 (R): N 122.844 122.844 124.212 -1.368 RESID 121 (R): HA 3.447 3.447 4.297 -0.850 RESID 121 (R): C 175.707 175.707 174.776 0.931 RESID 121 (R): CA 55.792 55.792 57.360 -1.568 RESID 121 (R): CB 29.488 29.488 30.691 -1.203 RESID 121 (R): H 8.189 8.189 8.596 -0.407 RESID 122 (D): N 121.253 121.253 121.671 -0.418 RESID 122 (D): HA 4.420 4.420 4.782 -0.362 RESID 122 (D): CA 53.749 53.749 53.668 0.081 RESID 122 (D): CB 41.493 41.493 43.375 -1.882 RESID 122 (D): H 7.347 7.347 8.462 -1.115 RESID 123 (A): N 124.178 124.178 125.655 -1.477 RESID 123 (A): HA 4.295 4.295 4.478 -0.183 RESID 123 (A): C 177.581 177.581 177.355 0.226 RESID 123 (A): CA 52.257 52.257 52.405 -0.148 RESID 123 (A): CB 19.436 19.436 19.653 -0.217 RESID 123 (A): H 8.132 8.132 8.373 -0.241 RESID 124 (T): N 115.749 115.749 116.349 -0.600 RESID 124 (T): HA 4.458 4.458 4.646 -0.188 RESID 124 (T): C 173.228 173.228 174.371 -1.143 RESID 124 (T): CA 60.060 60.060 58.421 1.639 RESID 124 (T): CB 69.431 69.431 70.064 -0.633 RESID 124 (T): H 8.215 8.215 8.086 0.129 RESID 128 (A): HA 4.232 4.232 4.841 -0.609 RESID 128 (A): C 177.493 177.493 178.366 -0.873 RESID 128 (A): CA 52.299 52.299 53.429 -1.130 RESID 128 (A): CB 19.270 19.270 18.938 0.332 RESID 129 (I): N 119.862 119.862 115.433 4.429 RESID 129 (I): HA 4.064 4.064 4.728 -0.664 RESID 129 (I): C 176.394 176.394 174.345 2.049 RESID 129 (I): CA 61.118 61.118 60.269 0.849 RESID 129 (I): CB 38.250 38.250 40.613 -2.363 RESID 129 (I): H 8.082 8.082 7.870 0.212 RESID 130 (V): N 123.792 123.792 120.219 3.573 RESID 130 (V): HA 4.074 4.074 4.355 -0.281 RESID 130 (V): C 175.993 175.993 173.886 2.107 RESID 130 (V): CA 62.289 62.289 62.418 -0.129 RESID 130 (V): CB 32.667 32.667 33.994 -1.327 RESID 130 (V): H 8.131 8.131 8.270 -0.139 RESID 136 (A): HA 4.167 4.167 4.384 -0.217 RESID 136 (A): CA 54.496 54.496 54.944 -0.448 RESID 136 (A): CB 18.948 18.948 19.131 -0.183 RESID 137 (L): N 119.739 119.739 118.795 0.944 RESID 137 (L): CB 41.563 41.563 41.616 -0.053 RESID 137 (L): H 8.370 8.370 8.279 0.091 RESID 139 (S): HA 4.585 4.585 4.470 0.115 RESID 139 (S): C 172.668 172.668 175.158 -2.490 RESID 139 (S): CA 58.298 58.298 60.422 -2.124 RESID 139 (S): CB 64.540 64.540 63.938 0.602 RESID 140 (S): N 112.587 112.587 115.349 -2.762 RESID 140 (S): HA 5.345 5.345 4.688 0.657 RESID 140 (S): C 174.766 174.766 174.450 0.316 RESID 140 (S): CA 55.766 55.766 58.350 -2.584 RESID 140 (S): CB 66.394 66.394 65.183 1.211 RESID 140 (S): H 7.456 7.456 7.579 -0.123 RESID 141 (H): N 121.856 121.856 119.278 2.578 RESID 141 (H): HA 4.506 4.506 4.758 -0.252 RESID 141 (H): C 175.640 175.640 175.567 0.073 RESID 141 (H): CA 60.274 60.274 58.706 1.568 RESID 141 (H): CB 32.429 32.429 31.757 0.672 RESID 141 (H): H 7.473 7.473 8.606 -1.133 RESID 142 (C): N 110.991 110.991 116.782 -5.791 RESID 142 (C): HA 5.275 5.275 4.418 0.857 RESID 142 (C): C 174.362 174.362 172.483 1.879 RESID 142 (C): CA 56.113 56.113 58.041 -1.928 RESID 142 (C): CB 31.385 31.385 30.354 1.031 RESID 142 (C): H 7.804 7.804 7.441 0.363 RESID 143 (R): N 123.094 123.094 120.758 2.336 RESID 143 (R): HA 5.174 5.174 4.973 0.201 RESID 143 (R): C 174.735 174.735 175.071 -0.336 RESID 143 (R): CA 54.391 54.391 54.647 -0.256 RESID 143 (R): CB 33.087 33.087 34.595 -1.508 RESID 143 (R): H 8.869 8.869 8.359 0.510 RESID 144 (V): N 124.468 124.468 121.561 2.907 RESID 144 (V): HA 4.859 4.859 4.217 0.642 RESID 144 (V): C 175.013 175.013 173.856 1.157 RESID 144 (V): CA 59.762 59.762 61.438 -1.676 RESID 144 (V): CB 34.531 34.531 34.421 0.110 RESID 144 (V): H 8.834 8.834 7.968 0.866 RESID 145 (L): N 125.706 125.706 125.847 -0.141 RESID 145 (L): HA 4.679 4.679 4.735 -0.056 RESID 145 (L): C 173.219 173.219 175.040 -1.821 RESID 145 (L): CA 52.957 52.957 53.322 -0.364 RESID 145 (L): CB 42.374 42.374 44.671 -2.297 RESID 145 (L): H 7.606 7.606 8.169 -0.563 RESID 146 (L): N 128.106 128.106 122.715 5.391 RESID 146 (L): HA 4.516 4.516 4.842 -0.326 RESID 146 (L): C 172.850 172.850 175.321 -2.471 RESID 146 (L): CA 53.971 53.971 54.235 -0.264 RESID 146 (L): CB 40.883 40.883 42.021 -1.138 RESID 146 (L): H 8.387 8.387 8.194 0.193 RESID 147 (I): N 127.527 127.527 116.840 10.687 RESID 147 (I): HA 3.020 3.020 4.545 -1.525 RESID 147 (I): C 172.132 172.132 173.958 -1.826 RESID 147 (I): CA 63.327 63.327 60.045 3.282 RESID 147 (I): CB 35.498 35.498 41.012 -5.514 RESID 147 (I): H 8.814 8.814 7.602 1.212 RESID 148 (T): N 118.762 118.762 109.896 8.866 RESID 148 (T): C 174.584 174.584 174.176 0.408 RESID 148 (T): CA 58.211 58.211 58.157 0.054 RESID 148 (T): CB 69.535 69.535 70.008 -0.473 RESID 148 (T): H 6.912 6.912 8.069 -1.157 RESID 149 (P): HA 4.208 4.208 4.461 -0.253 RESID 149 (P): C 179.695 179.695 177.298 2.397 RESID 149 (P): CA 66.025 66.025 64.915 1.110 RESID 149 (P): CB 31.559 31.559 32.002 -0.443 RESID 150 (G): N 105.134 105.134 105.527 -0.393 RESID 150 (G): C 176.935 176.935 175.844 1.091 RESID 150 (G): CA 46.918 46.918 45.732 1.186 RESID 150 (G): H 8.405 8.405 7.763 0.642 RESID 151 (F): N 124.888 124.888 121.248 3.640 RESID 151 (F): HA 4.240 4.240 4.479 -0.239 RESID 151 (F): C 176.815 176.815 177.893 -1.078 RESID 151 (F): CA 61.221 61.221 59.895 1.326 RESID 151 (F): CB 40.348 40.348 39.731 0.617 RESID 151 (F): H 8.308 8.308 8.594 -0.286 RESID 152 (L): N 112.498 112.498 118.838 -6.340 RESID 152 (L): HA 4.011 4.011 4.203 -0.192 RESID 152 (L): C 177.698 177.698 178.362 -0.664 RESID 152 (L): CA 56.477 56.477 57.190 -0.713 RESID 152 (L): CB 41.368 41.368 41.784 -0.416 RESID 152 (L): H 7.641 7.641 7.983 -0.342 RESID 153 (Q): N 114.736 114.736 117.125 -2.389 RESID 153 (Q): HA 4.322 4.322 4.101 0.221 RESID 153 (Q): C 174.854 174.854 176.421 -1.567 RESID 153 (Q): CA 55.196 55.196 56.429 -1.233 RESID 153 (Q): CB 29.661 29.661 27.869 1.792 RESID 153 (Q): H 7.250 7.250 7.919 -0.669 RESID 154 (D): N 123.331 123.331 123.455 -0.124 RESID 154 (D): HA 5.113 5.113 4.767 0.346 RESID 154 (D): C 174.343 174.343 176.188 -1.845 RESID 154 (D): CA 50.752 50.752 53.921 -3.169 RESID 154 (D): CB 43.223 43.223 41.797 1.426 RESID 154 (D): H 7.402 7.402 7.618 -0.216 RESID 155 (P): HA 4.105 4.105 4.505 -0.400 RESID 155 (P): C 179.251 179.251 178.178 1.073 RESID 155 (P): CA 65.219 65.219 65.183 0.036 RESID 155 (P): CB 32.301 32.301 32.092 0.209 RESID 156 (W): N 120.289 120.289 122.056 -1.767 RESID 156 (W): HA 4.238 4.238 4.351 -0.113 RESID 156 (W): C 178.474 178.474 177.622 0.852 RESID 156 (W): CA 62.196 62.196 61.186 1.010 RESID 156 (W): CB 28.856 28.856 28.857 -0.001 RESID 156 (W): H 8.264 8.264 8.335 -0.071 RESID 157 (C): N 120.377 120.377 116.636 3.741 RESID 157 (C): HA 5.470 5.470 3.596 1.874 RESID 157 (C): C 176.357 176.357 176.653 -0.296 RESID 157 (C): CA 63.840 63.840 61.192 2.648 RESID 157 (C): CB 25.771 25.771 27.195 -1.424 RESID 157 (C): H 7.722 7.722 7.987 -0.265 RESID 158 (K): N 118.119 118.119 121.704 -3.585 RESID 158 (K): HA 3.566 3.566 3.968 -0.402 RESID 158 (K): C 178.199 178.199 177.530 0.669 RESID 158 (K): CA 60.366 60.366 58.578 1.788 RESID 158 (K): CB 31.575 31.575 31.541 0.035 RESID 158 (K): H 8.218 8.218 7.805 0.413 RESID 159 (Y): N 119.640 119.640 116.336 3.304 RESID 159 (Y): HA 4.029 4.029 4.302 -0.273 RESID 159 (Y): C 177.653 177.653 177.802 -0.149 RESID 159 (Y): CA 61.453 61.453 61.109 0.344 RESID 159 (Y): CB 37.566 37.566 38.594 -1.028 RESID 159 (Y): H 7.653 7.653 8.052 -0.399 RESID 160 (Q): N 117.679 117.679 116.852 0.827 RESID 160 (Q): HA 3.365 3.365 4.203 -0.838 RESID 160 (Q): C 179.001 179.001 177.953 1.048 RESID 160 (Q): CA 57.662 57.662 57.386 0.276 RESID 160 (Q): CB 27.700 27.700 29.496 -1.796 RESID 160 (Q): H 7.681 7.681 7.582 0.099 RESID 161 (M): N 118.199 118.199 117.881 0.318 RESID 161 (M): HA 3.694 3.694 4.341 -0.647 RESID 161 (M): C 176.401 176.401 177.930 -1.529 RESID 161 (M): CA 59.216 59.216 57.711 1.505 RESID 161 (M): CB 33.409 33.409 31.897 1.512 RESID 161 (M): H 8.180 8.180 8.338 -0.158 RESID 162 (L): N 118.957 118.957 119.295 -0.338 RESID 162 (L): HA 3.837 3.837 3.880 -0.043 RESID 162 (L): C 180.283 180.283 177.836 2.447 RESID 162 (L): CA 57.917 57.917 57.635 0.282 RESID 162 (L): CB 40.995 40.995 40.722 0.273 RESID 162 (L): H 8.075 8.075 7.476 0.599 RESID 163 (Q): N 118.336 118.336 117.760 0.576 RESID 163 (Q): HA 3.705 3.705 4.083 -0.378 RESID 163 (Q): C 177.777 177.777 177.535 0.242 RESID 163 (Q): CA 58.413 58.413 58.192 0.221 RESID 163 (Q): CB 28.600 28.600 28.204 0.396 RESID 163 (Q): H 7.942 7.942 7.776 0.166 RESID 164 (A): N 119.959 119.959 120.311 -0.352 RESID 164 (A): HA 4.042 4.042 4.105 -0.063 RESID 164 (A): C 179.262 179.262 178.491 0.771 RESID 164 (A): CA 53.989 53.989 53.063 0.926 RESID 164 (A): CB 18.630 18.630 18.765 -0.135 RESID 164 (A): H 7.799 7.799 7.778 0.021 RESID 165 (L): N 114.998 114.998 117.405 -2.407 RESID 165 (L): HA 4.236 4.236 4.141 0.095 RESID 165 (L): C 177.607 177.607 177.944 -0.337 RESID 165 (L): CA 55.779 55.779 56.803 -1.024 RESID 165 (L): CB 41.445 41.445 42.778 -1.333 RESID 165 (L): H 7.845 7.845 7.334 0.511 RESID 166 (T): N 111.635 111.635 108.294 3.341 RESID 166 (T): HA 4.257 4.257 4.437 -0.180 RESID 166 (T): C 174.392 174.392 175.727 -1.335 RESID 166 (T): CA 62.567 62.567 63.264 -0.697 RESID 166 (T): CB 69.866 69.866 71.178 -1.312 RESID 166 (T): H 7.411 7.411 7.872 -0.461 RESID 167 (E): N 122.576 122.576 124.049 -1.473 RESID 167 (E): HA 4.154 4.154 4.317 -0.163 RESID 167 (E): C 175.948 175.948 174.983 0.965 RESID 167 (E): CA 56.784 56.784 56.053 0.730 RESID 167 (E): CB 30.233 30.233 28.425 1.808 RESID 167 (E): H 7.887 7.887 8.048 -0.161 RESID 168 (A): N 125.918 125.918 123.413 2.505 RESID 168 (A): HA 4.504 4.504 4.749 -0.245 RESID 168 (A): C 175.126 175.126 176.180 -1.054 RESID 168 (A): CA 51.062 51.062 49.353 1.709 RESID 168 (A): CB 18.100 18.100 19.329 -1.229 RESID 168 (A): H 8.298 8.298 7.940 0.358 RESID 170 (G): CA 45.244 45.244 44.609 0.635 RESID 171 (A): N 123.789 123.789 124.086 -0.297 RESID 171 (A): HA 4.321 4.321 4.561 -0.240 RESID 171 (A): C 177.454 177.454 177.737 -0.283 RESID 171 (A): CA 52.252 52.252 52.403 -0.151 RESID 171 (A): CB 19.509 19.509 19.722 -0.213 RESID 171 (A): H 7.976 7.976 7.858 0.118 RESID 172 (E): N 120.476 120.476 118.437 2.039 RESID 172 (E): HA 4.295 4.295 4.411 -0.116 RESID 172 (E): C 176.722 176.722 176.414 0.308 RESID 172 (E): CA 57.023 57.023 55.448 1.575 RESID 172 (E): CB 30.245 30.245 31.516 -1.271 RESID 172 (E): H 8.496 8.496 8.050 0.446 RESID 173 (G): N 110.561 110.561 109.483 1.078 RESID 173 (G): C 173.221 173.221 174.159 -0.938 RESID 173 (G): CA 45.197 45.197 44.809 0.388 RESID 173 (G): H 8.224 8.224 8.568 -0.344 RESID 174 (C): N 116.706 116.706 119.328 -2.622 RESID 174 (C): HA 4.447 4.447 4.612 -0.165 RESID 174 (C): C 173.522 173.522 173.863 -0.341 RESID 174 (C): CA 58.884 58.884 57.933 0.951 RESID 174 (C): CB 28.608 28.608 30.085 -1.477 RESID 174 (C): H 7.611 7.611 8.095 -0.484 RESID 175 (T): N 123.215 123.215 114.297 8.918 RESID 175 (T): HA 4.921 4.921 4.751 0.170 RESID 175 (T): C 173.513 173.513 173.551 -0.038 RESID 175 (T): CA 62.024 62.024 59.531 2.493 RESID 175 (T): CB 69.021 69.021 70.303 -1.282 RESID 175 (T): H 8.584 8.584 8.149 0.435 RESID 176 (I): N 127.792 127.792 124.363 3.429 RESID 176 (I): HA 4.448 4.448 4.647 -0.199 RESID 176 (I): C 172.845 172.845 173.089 -0.244 RESID 176 (I): CA 58.292 58.292 56.977 1.315 RESID 176 (I): CB 41.048 41.048 41.601 -0.553 RESID 176 (I): H 9.262 9.262 8.007 1.255 RESID 177 (P): HA 4.563 4.563 4.402 0.161 RESID 177 (P): C 173.505 173.505 174.874 -1.369 RESID 177 (P): CA 61.567 61.567 62.445 -0.878 RESID 177 (P): CB 31.603 31.603 31.759 -0.156 RESID 178 (L): N 129.143 129.143 126.635 2.508 RESID 178 (L): HA 4.905 4.905 4.991 -0.086 RESID 178 (L): C 173.590 173.590 174.998 -1.408 RESID 178 (L): CA 53.464 53.464 53.324 0.140 RESID 178 (L): CB 43.936 43.936 42.407 1.529 RESID 178 (L): H 8.946 8.946 8.304 0.642 RESID 179 (L): N 127.853 127.853 124.963 2.890 RESID 179 (L): HA 4.721 4.721 4.839 -0.118 RESID 179 (L): C 176.082 176.082 176.019 0.063 RESID 179 (L): CA 53.465 53.465 53.446 0.020 RESID 179 (L): CB 40.973 40.973 45.645 -4.672 RESID 179 (L): H 8.664 8.664 8.481 0.183 RESID 180 (S): N 118.766 118.766 117.109 1.657 RESID 180 (S): C 173.905 173.905 174.969 -1.064 RESID 180 (S): CA 56.727 56.727 57.307 -0.580 RESID 180 (S): CB 64.086 64.086 63.312 0.773 RESID 180 (S): H 8.430 8.430 8.470 -0.040 RESID 181 (G): C 173.975 173.975 173.335 0.640 RESID 181 (G): CA 46.084 46.084 45.068 1.016 RESID 182 (L): N 118.541 118.541 122.109 -3.568 RESID 182 (L): HA 4.531 4.531 4.645 -0.114 RESID 182 (L): C 176.673 176.673 175.730 0.943 RESID 182 (L): CA 53.432 53.432 54.606 -1.174 RESID 182 (L): CB 45.065 45.065 45.541 -0.476 RESID 182 (L): H 7.555 7.555 7.846 -0.291 RESID 185 (A): HA 3.977 3.977 4.237 -0.260 RESID 185 (A): C 177.699 177.699 176.292 1.407 RESID 185 (A): CA 53.599 53.599 51.901 1.698 RESID 185 (A): CB 18.299 18.299 16.988 1.311 RESID 186 (A): N 119.520 119.520 123.264 -3.744 RESID 186 (A): HA 4.305 4.305 4.311 -0.006 RESID 186 (A): C 176.907 176.907 176.871 0.036 RESID 186 (A): CA 51.046 51.046 52.704 -1.658 RESID 186 (A): CB 19.892 19.892 20.344 -0.452 RESID 186 (A): H 7.671 7.671 7.614 0.057 RESID 187 (Y): N 120.874 120.874 116.359 4.515 RESID 187 (Y): HA 4.247 4.247 5.071 -0.824 RESID 187 (Y): C 174.557 174.557 173.524 1.033 RESID 187 (Y): CA 54.891 54.891 54.035 0.856 RESID 187 (Y): CB 35.746 35.746 38.021 -2.275 RESID 187 (Y): H 7.379 7.379 6.993 0.386 RESID 189 (P): HA 4.131 4.131 4.364 -0.233 RESID 189 (P): C 178.528 178.528 177.881 0.647 RESID 189 (P): CA 64.545 64.545 65.171 -0.626 RESID 189 (P): CB 31.717 31.717 32.157 -0.441 RESID 190 (E): N 118.023 118.023 117.635 0.388 RESID 190 (E): HA 3.882 3.882 4.109 -0.227 RESID 190 (E): C 177.232 177.232 178.794 -1.562 RESID 190 (E): CA 59.673 59.673 58.728 0.945 RESID 190 (E): CB 28.524 28.524 29.269 -0.745 RESID 190 (E): H 9.758 9.758 8.497 1.261 RESID 191 (L): N 115.896 115.896 117.724 -1.828 RESID 191 (L): HA 4.100 4.100 4.201 -0.101 RESID 191 (L): CA 55.026 55.026 55.579 -0.553 RESID 191 (L): CB 41.311 41.311 42.379 -1.068 RESID 191 (L): H 7.354 7.354 7.569 -0.215 RESID 197 (V): CB 27.462 27.462 32.036 -4.574 RESID 198 (D): HA 4.646 4.646 4.862 -0.216 RESID 198 (D): C 176.459 176.459 176.849 -0.390 RESID 198 (D): CA 53.739 53.739 54.294 -0.555 RESID 198 (D): CB 41.627 41.627 42.781 -1.154 RESID 199 (G): N 115.611 115.611 105.616 9.995 RESID 199 (G): C 174.025 174.025 173.744 0.281 RESID 199 (G): CA 46.239 46.239 44.996 1.242 RESID 199 (G): H 8.716 8.716 8.594 0.122 RESID 200 (R): N 118.896 118.896 122.393 -3.497 RESID 200 (R): C 176.960 176.960 175.850 1.110 RESID 200 (R): CA 56.513 56.513 56.578 -0.065 RESID 200 (R): CB 30.551 30.551 29.917 0.634 RESID 200 (R): H 7.932 7.932 7.802 0.130 RESID 203 (D): HA 5.018 5.018 4.450 0.568 RESID 203 (D): C 178.018 178.018 177.489 0.529 RESID 203 (D): CA 52.661 52.661 54.818 -2.157 RESID 203 (D): CB 40.582 40.582 40.168 0.414 RESID 204 (G): N 108.943 108.943 106.908 2.035 RESID 204 (G): C 174.311 174.311 175.054 -0.743 RESID 204 (G): CA 46.221 46.221 45.167 1.054 RESID 204 (G): H 7.933 7.933 7.780 0.153 RESID 205 (G): N 103.691 103.691 108.218 -4.527 RESID 205 (G): C 174.783 174.783 174.040 0.743 RESID 205 (G): CA 44.981 44.981 45.595 -0.614 RESID 205 (G): H 7.590 7.590 8.387 -0.797 RESID 206 (F): N 120.850 120.850 119.356 1.494 RESID 206 (F): C 177.316 177.316 177.127 0.189 RESID 206 (F): CA 59.111 59.111 60.459 -1.349 RESID 206 (F): CB 34.454 34.454 39.691 -5.237 RESID 206 (F): H 7.433 7.433 7.290 0.143 RESID 207 (R): HA 4.271 4.271 4.065 0.206 RESID 207 (R): CA 60.279 60.279 58.175 2.104 RESID 207 (R): CB 29.384 29.384 29.694 -0.310 RESID 208 (Q): N 118.275 118.275 118.342 -0.067 RESID 208 (Q): HA 4.036 4.036 4.060 -0.024 RESID 208 (Q): C 180.004 180.004 177.394 2.610 RESID 208 (Q): CA 59.330 59.330 58.958 0.373 RESID 208 (Q): CB 29.516 29.516 27.741 1.775 RESID 208 (Q): H 8.320 8.320 8.479 -0.159 RESID 209 (V): N 121.258 121.258 119.706 1.552 RESID 209 (V): HA 3.528 3.528 3.653 -0.125 RESID 209 (V): C 176.536 176.536 177.067 -0.531 RESID 209 (V): CA 67.469 67.469 65.427 2.042 RESID 209 (V): CB 31.019 31.019 31.323 -0.304 RESID 209 (V): H 8.269 8.269 7.424 0.845 RESID 210 (K): N 120.470 120.470 119.953 0.517 RESID 210 (K): HA 3.503 3.503 3.944 -0.441 RESID 210 (K): C 178.066 178.066 178.461 -0.395 RESID 210 (K): CA 61.018 61.018 59.971 1.047 RESID 210 (K): CB 32.018 32.018 32.140 -0.122 RESID 210 (K): H 8.227 8.227 8.071 0.156 RESID 211 (E): N 117.072 117.072 118.856 -1.784 RESID 211 (E): HA 3.892 3.892 4.076 -0.184 RESID 211 (E): C 178.952 178.952 179.100 -0.148 RESID 211 (E): CA 59.375 59.375 58.971 0.404 RESID 211 (E): CB 29.266 29.266 29.275 -0.009 RESID 211 (E): H 8.661 8.661 7.822 0.839 RESID 212 (A): N 123.215 123.215 121.563 1.652 RESID 212 (A): HA 4.007 4.007 4.222 -0.215 RESID 212 (A): C 180.717 180.717 178.744 1.973 RESID 212 (A): CA 55.289 55.289 54.629 0.660 RESID 212 (A): CB 18.026 18.026 18.881 -0.855 RESID 212 (A): H 8.037 8.037 7.733 0.304 RESID 213 (V): N 121.109 121.109 117.605 3.504 RESID 213 (V): HA 3.755 3.755 4.022 -0.267 RESID 213 (V): C 178.113 178.113 177.013 1.100 RESID 213 (V): CA 65.937 65.937 64.485 1.452 RESID 213 (V): CB 31.543 31.543 32.931 -1.388 RESID 213 (V): H 8.302 8.302 7.373 0.929 RESID 214 (M): N 117.106 117.106 118.600 -1.494 RESID 214 (M): HA 4.050 4.050 4.453 -0.403 RESID 214 (M): C 179.115 179.115 178.081 1.034 RESID 214 (M): CA 58.016 58.016 58.596 -0.580 RESID 214 (M): CB 30.286 30.286 32.778 -2.492 RESID 214 (M): H 8.374 8.374 8.396 -0.022 RESID 215 (R): N 119.366 119.366 120.030 -0.664 RESID 215 (R): HA 3.925 3.925 4.008 -0.083 RESID 215 (R): C 178.995 178.995 178.626 0.369 RESID 215 (R): CA 59.685 59.685 58.707 0.978 RESID 215 (R): CB 29.673 29.673 28.470 1.203 RESID 215 (R): H 8.214 8.214 8.148 0.066 RESID 216 (Y): N 119.622 119.622 120.699 -1.077 RESID 216 (Y): HA 4.113 4.113 4.364 -0.251 RESID 216 (Y): C 179.316 179.316 176.219 3.097 RESID 216 (Y): CA 62.067 62.067 59.963 2.104 RESID 216 (Y): CB 38.004 38.004 38.329 -0.325 RESID 216 (Y): H 7.561 7.561 8.030 -0.469 RESID 217 (L): N 119.966 119.966 118.590 1.376 RESID 217 (L): HA 3.486 3.486 3.470 0.016 RESID 217 (L): C 179.705 179.705 178.817 0.888 RESID 217 (L): CA 57.590 57.590 56.590 1.000 RESID 217 (L): CB 40.983 40.983 40.931 0.052 RESID 217 (L): H 8.656 8.656 7.968 0.688 RESID 218 (Q): N 117.026 117.026 118.195 -1.169 RESID 218 (Q): HA 3.985 3.985 3.924 0.061 RESID 218 (Q): C 177.092 177.092 178.151 -1.059 RESID 218 (Q): CA 57.702 57.702 58.397 -0.695 RESID 218 (Q): CB 28.273 28.273 28.143 0.130 RESID 218 (Q): H 7.808 7.808 7.608 0.200 RESID 219 (T): N 109.130 109.130 113.698 -4.568 RESID 219 (T): HA 4.180 4.180 4.114 0.066 RESID 219 (T): C 174.675 174.675 175.144 -0.469 RESID 219 (T): CA 62.634 62.634 64.343 -1.709 RESID 219 (T): CB 69.779 69.779 68.641 1.137 RESID 219 (T): H 7.553 7.553 7.511 0.042 RESID 220 (L): N 121.510 121.510 123.402 -1.892 RESID 220 (L): HA 4.133 4.133 4.547 -0.414 RESID 220 (L): C 176.562 176.562 176.630 -0.068 RESID 220 (L): CA 54.529 54.529 53.654 0.875 RESID 220 (L): CB 41.418 41.418 40.487 0.931 RESID 220 (L): H 6.886 6.886 7.835 -0.949 N HA C CA CB H RESID 83 (S): -0.817 -0.123 -1.033 0.739 0.130 -0.531 RESID 84 (K): -2.208 ----- 0.299 -1.696 2.132 -0.722 RESID 85 (D): 0.512 ----- ----- ----- ----- -0.284 RESID 86 (Y): -7.138 -0.232 ----- -0.902 1.225 0.278 RESID 87 (D): -2.772 -0.027 0.795 2.453 0.222 0.073 RESID 88 (V): -1.545 -0.023 -1.275 -0.321 0.718 0.612 RESID 89 (C): 0.276 -0.097 2.184 -0.159 -1.562 0.017 RESID 90 (V): 2.214 -0.232 -0.436 2.543 -1.970 0.046 RESID 91 (C): 2.736 0.022 -0.573 1.495 0.516 1.002 RESID 92 (H): 3.313 0.681 -0.392 -0.802 3.977 0.443 RESID 93 (S): 3.569 ----- ----- 0.311 0.722 1.629 RESID 94 (E): ----- 0.079 0.594 1.667 -0.141 ----- RESID 95 (E): -1.754 0.062 -0.047 -0.603 1.539 -0.080 RESID 96 (D): -0.781 0.102 -2.684 -0.392 1.030 -0.155 RESID 97 (L): -0.084 -0.912 -0.947 0.394 0.635 -0.347 RESID 98 (V): -1.494 -0.460 0.023 1.276 -0.095 0.307 RESID 99 (A): -0.302 0.083 0.266 -0.086 0.200 -0.003 RESID 100 (A): -2.070 0.546 0.308 -0.011 0.713 -0.193 RESID 101 (Q): 1.029 -0.206 1.717 -0.220 -0.206 0.743 RESID 102 (D): 2.695 0.002 0.963 0.454 -1.336 1.176 RESID 103 (L): 2.726 -1.075 -0.398 0.156 -2.406 0.603 RESID 104 (V): 1.568 -0.562 0.022 2.713 -0.430 0.216 RESID 105 (S): -1.498 0.155 0.945 -0.229 0.023 0.571 RESID 106 (Y): 3.677 -0.145 1.228 -0.663 0.677 0.931 RESID 107 (L): 2.877 -0.540 0.150 2.015 -0.438 0.865 RESID 108 (E): -0.727 0.276 -0.324 -0.225 0.130 0.440 RESID 109 (G): -1.730 ----- 1.146 0.623 ----- -0.066 RESID 111 (T): ----- -0.081 ----- -0.139 0.641 ----- RESID 112 (A): ----- 0.169 -0.926 -0.423 -0.307 ----- RESID 113 (S): 2.712 0.051 1.024 0.079 0.910 0.189 RESID 114 (L): -2.219 -0.295 0.846 -0.238 -0.624 -0.361 RESID 115 (R): -1.637 0.234 1.709 -0.443 -1.297 1.131 RESID 116 (A): 5.366 1.004 -2.113 -0.346 3.254 1.614 RESID 117 (F): 0.350 -0.241 -0.460 -0.556 -0.174 -0.328 RESID 118 (L): 4.485 ----- -0.414 -0.184 -5.100 -0.033 RESID 119 (Q): ----- ----- ----- 2.210 ----- ----- RESID 120 (L): 5.733 -0.172 -0.939 -0.337 -0.663 0.607 RESID 121 (R): -1.368 -0.850 0.931 -1.568 -1.203 -0.407 RESID 122 (D): -0.418 -0.362 ----- 0.081 -1.882 -1.115 RESID 123 (A): -1.477 -0.183 0.226 -0.148 -0.217 -0.241 RESID 124 (T): -0.600 -0.188 -1.143 1.639 -0.633 0.129 RESID 128 (A): ----- -0.609 -0.873 -1.130 0.332 ----- RESID 129 (I): 4.429 -0.664 2.049 0.849 -2.363 0.212 RESID 130 (V): 3.573 -0.281 2.107 -0.129 -1.327 -0.139 RESID 136 (A): ----- -0.217 ----- -0.448 -0.183 ----- RESID 137 (L): 0.944 ----- ----- ----- -0.053 0.091 RESID 139 (S): ----- 0.115 -2.490 -2.124 0.602 ----- RESID 140 (S): -2.762 0.657 0.316 -2.584 1.211 -0.123 RESID 141 (H): 2.578 -0.252 0.073 1.568 0.672 -1.133 RESID 142 (C): -5.791 0.857 1.879 -1.928 1.031 0.363 RESID 143 (R): 2.336 0.201 -0.336 -0.256 -1.508 0.510 RESID 144 (V): 2.907 0.642 1.157 -1.676 0.110 0.866 RESID 145 (L): -0.141 -0.056 -1.821 -0.364 -2.297 -0.563 RESID 146 (L): 5.391 -0.326 -2.471 -0.264 -1.138 0.193 RESID 147 (I): 10.687 -1.525 -1.826 3.282 -5.514 1.212 RESID 148 (T): 8.866 ----- 0.408 0.054 -0.473 -1.157 RESID 149 (P): ----- -0.253 2.397 1.110 -0.443 ----- RESID 150 (G): -0.393 ----- 1.091 1.186 ----- 0.642 RESID 151 (F): 3.640 -0.239 -1.078 1.326 0.617 -0.286 RESID 152 (L): -6.340 -0.192 -0.664 -0.713 -0.416 -0.342 RESID 153 (Q): -2.389 0.221 -1.567 -1.233 1.792 -0.669 RESID 154 (D): -0.124 0.346 -1.845 -3.169 1.426 -0.216 RESID 155 (P): ----- -0.400 1.073 0.036 0.209 ----- RESID 156 (W): -1.767 -0.113 0.852 1.010 -0.001 -0.071 RESID 157 (C): 3.741 1.874 -0.296 2.648 -1.424 -0.265 RESID 158 (K): -3.585 -0.402 0.669 1.788 0.035 0.413 RESID 159 (Y): 3.304 -0.273 -0.149 0.344 -1.028 -0.399 RESID 160 (Q): 0.827 -0.838 1.048 0.276 -1.796 0.099 RESID 161 (M): 0.318 -0.647 -1.529 1.505 1.512 -0.158 RESID 162 (L): -0.338 -0.043 2.447 0.282 0.273 0.599 RESID 163 (Q): 0.576 -0.378 0.242 0.221 0.396 0.166 RESID 164 (A): -0.352 -0.063 0.771 0.926 -0.135 0.021 RESID 165 (L): -2.407 0.095 -0.337 -1.024 -1.333 0.511 RESID 166 (T): 3.341 -0.180 -1.335 -0.697 -1.312 -0.461 RESID 167 (E): -1.473 -0.163 0.965 0.730 1.808 -0.161 RESID 168 (A): 2.505 -0.245 -1.054 1.709 -1.229 0.358 RESID 170 (G): ----- ----- ----- 0.635 ----- ----- RESID 171 (A): -0.297 -0.240 -0.283 -0.151 -0.213 0.118 RESID 172 (E): 2.039 -0.116 0.308 1.575 -1.271 0.446 RESID 173 (G): 1.078 ----- -0.938 0.388 ----- -0.344 RESID 174 (C): -2.622 -0.165 -0.341 0.951 -1.477 -0.484 RESID 175 (T): 8.918 0.170 -0.038 2.493 -1.282 0.435 RESID 176 (I): 3.429 -0.199 -0.244 1.315 -0.553 1.255 RESID 177 (P): ----- 0.161 -1.369 -0.878 -0.156 ----- RESID 178 (L): 2.508 -0.086 -1.408 0.140 1.529 0.642 RESID 179 (L): 2.890 -0.118 0.063 0.020 -4.672 0.183 RESID 180 (S): 1.657 ----- -1.064 -0.580 0.773 -0.040 RESID 181 (G): ----- ----- 0.640 1.016 ----- ----- RESID 182 (L): -3.568 -0.114 0.943 -1.174 -0.476 -0.291 RESID 185 (A): ----- -0.260 1.407 1.698 1.311 ----- RESID 186 (A): -3.744 -0.006 0.036 -1.658 -0.452 0.057 RESID 187 (Y): 4.515 -0.824 1.033 0.856 -2.275 0.386 RESID 189 (P): ----- -0.233 0.647 -0.626 -0.441 ----- RESID 190 (E): 0.388 -0.227 -1.562 0.945 -0.745 1.261 RESID 191 (L): -1.828 -0.101 ----- -0.553 -1.068 -0.215 RESID 197 (V): ----- ----- ----- ----- -4.574 ----- RESID 198 (D): ----- -0.216 -0.390 -0.555 -1.154 ----- RESID 199 (G): 9.995 ----- 0.281 1.242 ----- 0.122 RESID 200 (R): -3.497 ----- 1.110 -0.065 0.634 0.130 RESID 203 (D): ----- 0.568 0.529 -2.157 0.414 ----- RESID 204 (G): 2.035 ----- -0.743 1.054 ----- 0.153 RESID 205 (G): -4.527 ----- 0.743 -0.614 ----- -0.797 RESID 206 (F): 1.494 ----- 0.189 -1.349 -5.237 0.143 RESID 207 (R): ----- 0.206 ----- 2.104 -0.310 ----- RESID 208 (Q): -0.067 -0.024 2.610 0.373 1.775 -0.159 RESID 209 (V): 1.552 -0.125 -0.531 2.042 -0.304 0.845 RESID 210 (K): 0.517 -0.441 -0.395 1.047 -0.122 0.156 RESID 211 (E): -1.784 -0.184 -0.148 0.404 -0.009 0.839 RESID 212 (A): 1.652 -0.215 1.973 0.660 -0.855 0.304 RESID 213 (V): 3.504 -0.267 1.100 1.452 -1.388 0.929 RESID 214 (M): -1.494 -0.403 1.034 -0.580 -2.492 -0.022 RESID 215 (R): -0.664 -0.083 0.369 0.978 1.203 0.066 RESID 216 (Y): -1.077 -0.251 3.097 2.104 -0.325 -0.469 RESID 217 (L): 1.376 0.016 0.888 1.000 0.052 0.688 RESID 218 (Q): -1.169 0.061 -1.059 -0.695 0.130 0.200 RESID 219 (T): -4.568 0.066 -0.469 -1.709 1.137 0.042 RESID 220 (L): -1.892 -0.414 -0.068 0.875 0.931 -0.949 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 99 Average Difference: -0.627 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 115 Average Difference: 0.089 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 106 Average Difference: -0.088 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 115 Average Difference: -0.238 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.577 ppm Count: 108 Average Difference: 0.334 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 99 Average Difference: -0.146 +/- 0.567 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.941 -0.138 RESID 82 (W): C 175.458 175.458 176.647 -1.189 RESID 82 (W): CA 55.726 55.726 56.156 -0.430 RESID 82 (W): CB 28.292 28.292 30.076 -1.784 RESID 83 (S): N 115.142 115.142 117.482 -2.340 RESID 83 (S): HA 4.341 4.341 4.566 -0.225 RESID 83 (S): C 173.515 173.515 174.255 -0.740 RESID 83 (S): CA 60.090 60.090 58.797 1.293 RESID 83 (S): CB 63.720 63.720 63.859 -0.139 RESID 83 (S): H 7.703 7.703 8.739 -1.036 RESID 84 (K): N 117.459 117.459 119.385 -1.926 RESID 84 (K): C 175.682 175.682 176.243 -0.561 RESID 84 (K): CA 54.556 54.556 55.498 -0.942 RESID 84 (K): CB 35.909 35.909 34.737 1.172 RESID 84 (K): H 7.051 7.051 7.934 -0.883 RESID 85 (D): N 120.354 120.354 120.029 0.325 RESID 85 (D): H 8.430 8.430 8.585 -0.155 RESID 86 (Y): N 111.899 111.899 116.585 -4.686 RESID 86 (Y): HA 4.625 4.625 4.720 -0.095 RESID 86 (Y): CA 56.601 56.601 56.882 -0.281 RESID 86 (Y): CB 41.643 41.643 41.479 0.164 RESID 86 (Y): H 7.789 7.789 7.376 0.413 RESID 87 (D): N 118.283 118.283 121.822 -3.539 RESID 87 (D): HA 5.108 5.108 4.955 0.153 RESID 87 (D): C 176.004 176.004 175.106 0.898 RESID 87 (D): CA 57.287 57.287 55.528 1.759 RESID 87 (D): CB 44.463 44.463 44.598 -0.135 RESID 87 (D): H 9.478 9.478 9.322 0.156 RESID 88 (V): N 116.247 116.247 117.607 -1.360 RESID 88 (V): HA 4.794 4.794 4.851 -0.057 RESID 88 (V): C 172.171 172.171 173.396 -1.225 RESID 88 (V): CA 60.265 60.265 61.187 -0.922 RESID 88 (V): CB 36.044 36.044 36.041 0.003 RESID 88 (V): H 8.396 8.396 7.737 0.659 RESID 89 (C): N 125.782 125.782 124.041 1.741 RESID 89 (C): HA 4.498 4.498 4.672 -0.174 RESID 89 (C): C 174.512 174.512 172.354 2.158 RESID 89 (C): CA 55.754 55.754 55.467 0.287 RESID 89 (C): CB 28.721 28.721 30.430 -1.709 RESID 89 (C): H 8.214 8.214 8.182 0.032 RESID 90 (V): N 129.031 129.031 127.550 1.481 RESID 90 (V): HA 4.535 4.535 4.769 -0.234 RESID 90 (V): C 173.477 173.477 173.899 -0.422 RESID 90 (V): CA 61.937 61.937 60.405 1.532 RESID 90 (V): CB 32.952 32.952 33.775 -0.823 RESID 90 (V): H 8.779 8.779 8.662 0.117 RESID 91 (C): N 130.380 130.380 130.214 0.166 RESID 91 (C): HA 4.950 4.950 4.777 0.173 RESID 91 (C): C 172.763 172.763 173.236 -0.473 RESID 91 (C): CA 58.151 58.151 57.465 0.686 RESID 91 (C): CB 28.404 28.404 28.285 0.119 RESID 91 (C): H 9.138 9.138 8.295 0.843 RESID 92 (H): N 125.262 125.262 124.152 1.110 RESID 92 (H): HA 5.514 5.514 5.030 0.484 RESID 92 (H): C 173.125 173.125 173.430 -0.305 RESID 92 (H): CA 53.678 53.678 54.128 -0.450 RESID 92 (H): CB 34.880 34.880 31.506 3.373 RESID 92 (H): H 8.985 8.985 8.364 0.621 RESID 93 (S): N 118.636 118.636 114.776 3.860 RESID 93 (S): CA 58.312 58.312 57.637 0.675 RESID 93 (S): CB 64.958 64.958 64.109 0.849 RESID 93 (S): H 10.453 10.453 8.725 1.728 RESID 94 (E): HA 4.025 4.025 3.952 0.073 RESID 94 (E): C 178.683 178.683 178.034 0.649 RESID 94 (E): CA 60.451 60.451 58.590 1.861 RESID 94 (E): CB 29.496 29.496 29.058 0.438 RESID 95 (E): N 117.324 117.324 120.050 -2.726 RESID 95 (E): HA 4.230 4.230 4.172 0.058 RESID 95 (E): C 176.950 176.950 176.871 0.079 RESID 95 (E): CA 57.986 57.986 58.413 -0.427 RESID 95 (E): CB 30.724 30.724 29.330 1.394 RESID 95 (E): H 8.485 8.485 8.577 -0.092 RESID 96 (D): N 118.103 118.103 118.839 -0.736 RESID 96 (D): HA 5.171 5.171 5.038 0.133 RESID 96 (D): C 174.269 174.269 176.831 -2.562 RESID 96 (D): CA 53.375 53.375 53.488 -0.113 RESID 96 (D): CB 43.093 43.093 41.561 1.532 RESID 96 (D): H 7.511 7.511 7.578 -0.067 RESID 97 (L): N 120.251 120.251 119.475 0.776 RESID 97 (L): HA 3.484 3.484 4.389 -0.905 RESID 97 (L): C 176.892 176.892 177.820 -0.928 RESID 97 (L): CA 59.118 59.118 58.386 0.731 RESID 97 (L): CB 42.247 42.247 41.651 0.596 RESID 97 (L): H 7.115 7.115 7.426 -0.311 RESID 98 (V): N 117.053 117.053 118.569 -1.516 RESID 98 (V): HA 3.561 3.561 3.810 -0.249 RESID 98 (V): C 177.735 177.735 177.935 -0.200 RESID 98 (V): CA 67.042 67.042 65.566 1.476 RESID 98 (V): CB 30.891 30.891 30.704 0.187 RESID 98 (V): H 8.289 8.289 7.946 0.343 RESID 99 (A): N 122.277 122.277 123.231 -0.954 RESID 99 (A): HA 4.212 4.212 4.062 0.150 RESID 99 (A): C 179.621 179.621 179.294 0.327 RESID 99 (A): CA 55.002 55.002 55.306 -0.304 RESID 99 (A): CB 18.320 18.320 18.015 0.305 RESID 99 (A): H 7.724 7.724 7.593 0.131 RESID 100 (A): N 119.565 119.565 120.553 -0.988 RESID 100 (A): HA 4.237 4.237 3.707 0.530 RESID 100 (A): C 179.256 179.256 179.284 -0.028 RESID 100 (A): CA 55.235 55.235 55.211 0.024 RESID 100 (A): CB 18.565 18.565 17.748 0.817 RESID 100 (A): H 8.033 8.033 8.125 -0.092 RESID 101 (Q): N 118.001 118.001 117.126 0.875 RESID 101 (Q): HA 3.770 3.770 4.055 -0.285 RESID 101 (Q): C 179.423 179.423 177.734 1.689 RESID 101 (Q): CA 58.715 58.715 58.333 0.382 RESID 101 (Q): CB 28.058 28.058 28.667 -0.609 RESID 101 (Q): H 8.662 8.662 7.869 0.793 RESID 102 (D): N 122.430 122.430 121.668 0.762 RESID 102 (D): HA 4.425 4.425 4.424 0.001 RESID 102 (D): C 179.197 179.197 178.511 0.686 RESID 102 (D): CA 57.397 57.397 57.231 0.166 RESID 102 (D): CB 39.585 39.585 41.223 -1.638 RESID 102 (D): H 8.732 8.732 7.964 0.768 RESID 103 (L): N 124.170 124.170 118.394 5.776 RESID 103 (L): HA 3.303 3.303 4.526 -1.223 RESID 103 (L): C 178.120 178.120 178.718 -0.598 RESID 103 (L): CA 57.766 57.766 58.180 -0.414 RESID 103 (L): CB 39.593 39.593 41.527 -1.934 RESID 103 (L): H 8.131 8.131 8.355 -0.224 RESID 104 (V): N 120.291 120.291 119.231 1.060 RESID 104 (V): HA 3.141 3.141 3.782 -0.641 RESID 104 (V): C 177.461 177.461 177.412 0.049 RESID 104 (V): CA 68.307 68.307 65.197 3.110 RESID 104 (V): CB 31.147 31.147 30.740 0.407 RESID 104 (V): H 8.093 8.093 7.935 0.158 RESID 105 (S): N 114.019 114.019 115.011 -0.992 RESID 105 (S): HA 4.247 4.247 4.159 0.088 RESID 105 (S): C 177.401 177.401 176.034 1.367 RESID 105 (S): CA 61.824 61.824 61.520 0.305 RESID 105 (S): CB 62.704 62.704 62.552 0.152 RESID 105 (S): H 8.473 8.473 7.740 0.733 RESID 106 (Y): N 123.457 123.457 119.898 3.559 RESID 106 (Y): HA 4.110 4.110 4.317 -0.207 RESID 106 (Y): C 178.447 178.447 177.968 0.479 RESID 106 (Y): CA 60.894 60.894 61.462 -0.568 RESID 106 (Y): CB 38.912 38.912 38.661 0.251 RESID 106 (Y): H 8.301 8.301 7.449 0.852 RESID 107 (L): N 119.240 119.240 116.104 3.136 RESID 107 (L): HA 3.705 3.705 4.146 -0.441 RESID 107 (L): C 179.123 179.123 178.879 0.244 RESID 107 (L): CA 57.949 57.949 58.262 -0.313 RESID 107 (L): CB 40.696 40.696 40.887 -0.191 RESID 107 (L): H 8.547 8.547 7.618 0.929 RESID 108 (E): N 119.005 119.005 119.735 -0.730 RESID 108 (E): HA 4.585 4.585 4.432 0.153 RESID 108 (E): C 178.348 178.348 177.896 0.452 RESID 108 (E): CA 58.654 58.654 58.126 0.528 RESID 108 (E): CB 30.190 30.190 29.746 0.444 RESID 108 (E): H 8.576 8.576 8.490 0.086 RESID 109 (G): N 105.353 105.353 104.847 0.506 RESID 109 (G): C 174.390 174.390 174.045 0.345 RESID 109 (G): CA 45.229 45.229 44.312 0.917 RESID 109 (G): H 7.726 7.726 7.265 0.461 RESID 111 (T): HA 4.114 4.114 4.109 0.005 RESID 111 (T): CA 64.024 64.024 64.975 -0.952 RESID 111 (T): CB 68.900 68.900 68.504 0.396 RESID 112 (A): HA 4.294 4.294 4.204 0.090 RESID 112 (A): C 176.614 176.614 177.481 -0.867 RESID 112 (A): CA 52.678 52.678 53.035 -0.357 RESID 112 (A): CB 18.862 18.862 18.761 0.101 RESID 113 (S): N 113.402 113.402 109.603 3.799 RESID 113 (S): HA 4.073 4.073 4.053 0.020 RESID 113 (S): C 174.486 174.486 173.858 0.628 RESID 113 (S): CA 58.596 58.596 58.385 0.211 RESID 113 (S): CB 62.203 62.203 61.576 0.627 RESID 113 (S): H 8.107 8.107 7.959 0.148 RESID 114 (L): N 119.004 119.004 121.331 -2.327 RESID 114 (L): HA 4.115 4.115 4.201 -0.086 RESID 114 (L): C 175.657 175.657 176.683 -1.026 RESID 114 (L): CA 54.419 54.419 56.077 -1.658 RESID 114 (L): CB 43.183 43.183 42.537 0.646 RESID 114 (L): H 7.184 7.184 8.054 -0.870 RESID 115 (R): N 122.105 122.105 127.121 -5.016 RESID 115 (R): HA 4.898 4.898 4.513 0.386 RESID 115 (R): C 176.534 176.534 174.815 1.719 RESID 115 (R): CA 54.453 54.453 55.103 -0.650 RESID 115 (R): CB 29.988 29.988 30.891 -0.903 RESID 115 (R): H 9.724 9.724 8.603 1.121 RESID 116 (A): N 131.894 131.894 127.417 4.477 RESID 116 (A): HA 6.227 6.227 5.056 1.171 RESID 116 (A): C 174.376 174.376 176.347 -1.971 RESID 116 (A): CA 50.044 50.044 50.695 -0.651 RESID 116 (A): CB 24.421 24.421 21.367 3.054 RESID 116 (A): H 9.955 9.955 8.339 1.616 RESID 117 (F): N 116.116 116.116 119.736 -3.620 RESID 117 (F): HA 4.766 4.766 4.979 -0.213 RESID 117 (F): C 172.358 172.358 172.989 -0.631 RESID 117 (F): CA 55.508 55.508 55.048 0.460 RESID 117 (F): CB 41.139 41.139 41.319 -0.180 RESID 117 (F): H 8.078 8.078 8.406 -0.328 RESID 118 (L): N 120.827 120.827 116.462 4.365 RESID 118 (L): C 175.450 175.450 175.695 -0.245 RESID 118 (L): CA 53.237 53.237 53.687 -0.450 RESID 118 (L): CB 40.511 40.511 45.570 -5.059 RESID 118 (L): H 8.249 8.249 8.279 -0.030 RESID 119 (Q): CA 57.033 57.033 54.727 2.306 RESID 120 (L): N 129.555 129.555 124.749 4.806 RESID 120 (L): HA 4.252 4.252 4.389 -0.137 RESID 120 (L): C 176.783 176.783 177.650 -0.867 RESID 120 (L): CA 54.391 54.391 55.057 -0.666 RESID 120 (L): CB 42.611 42.611 42.573 0.038 RESID 120 (L): H 8.887 8.887 8.433 0.454 RESID 121 (R): N 122.844 122.844 125.107 -2.263 RESID 121 (R): HA 3.447 3.447 4.226 -0.779 RESID 121 (R): C 175.707 175.707 174.939 0.768 RESID 121 (R): CA 55.792 55.792 56.256 -0.464 RESID 121 (R): CB 29.488 29.488 30.720 -1.232 RESID 121 (R): H 8.189 8.189 8.550 -0.361 RESID 122 (D): N 121.253 121.253 120.820 0.433 RESID 122 (D): HA 4.420 4.420 4.920 -0.500 RESID 122 (D): CA 53.749 53.749 53.515 0.234 RESID 122 (D): CB 41.493 41.493 43.114 -1.621 RESID 122 (D): H 7.347 7.347 8.797 -1.450 RESID 123 (A): N 124.178 124.178 125.339 -1.161 RESID 123 (A): HA 4.295 4.295 4.606 -0.311 RESID 123 (A): C 177.581 177.581 176.851 0.730 RESID 123 (A): CA 52.257 52.257 52.826 -0.569 RESID 123 (A): CB 19.436 19.436 19.003 0.433 RESID 123 (A): H 8.132 8.132 8.522 -0.390 RESID 124 (T): N 115.749 115.749 117.196 -1.447 RESID 124 (T): HA 4.458 4.458 4.676 -0.218 RESID 124 (T): C 173.228 173.228 173.564 -0.336 RESID 124 (T): CA 60.060 60.060 59.758 0.303 RESID 124 (T): CB 69.431 69.431 68.879 0.552 RESID 124 (T): H 8.215 8.215 8.041 0.174 RESID 128 (A): HA 4.232 4.232 4.301 -0.069 RESID 128 (A): C 177.493 177.493 177.784 -0.291 RESID 128 (A): CA 52.299 52.299 52.399 -0.100 RESID 128 (A): CB 19.270 19.270 19.257 0.013 RESID 129 (I): N 119.862 119.862 115.786 4.076 RESID 129 (I): HA 4.064 4.064 4.719 -0.655 RESID 129 (I): C 176.394 176.394 175.136 1.258 RESID 129 (I): CA 61.118 61.118 60.277 0.841 RESID 129 (I): CB 38.250 38.250 39.718 -1.468 RESID 129 (I): H 8.082 8.082 7.898 0.184 RESID 130 (V): N 123.792 123.792 121.442 2.350 RESID 130 (V): HA 4.074 4.074 4.197 -0.123 RESID 130 (V): C 175.993 175.993 175.101 0.892 RESID 130 (V): CA 62.289 62.289 61.894 0.395 RESID 130 (V): CB 32.667 32.667 33.430 -0.763 RESID 130 (V): H 8.131 8.131 8.234 -0.103 RESID 136 (A): HA 4.167 4.167 4.238 -0.071 RESID 136 (A): CA 54.496 54.496 55.135 -0.639 RESID 136 (A): CB 18.948 18.948 18.802 0.146 RESID 137 (L): N 119.739 119.739 115.124 4.615 RESID 137 (L): CB 41.563 41.563 40.006 1.557 RESID 137 (L): H 8.370 8.370 8.341 0.029 RESID 139 (S): HA 4.585 4.585 4.453 0.132 RESID 139 (S): C 172.668 172.668 174.119 -1.451 RESID 139 (S): CA 58.298 58.298 59.797 -1.499 RESID 139 (S): CB 64.540 64.540 63.720 0.820 RESID 140 (S): N 112.587 112.587 114.151 -1.564 RESID 140 (S): HA 5.345 5.345 4.608 0.737 RESID 140 (S): C 174.766 174.766 174.778 -0.012 RESID 140 (S): CA 55.766 55.766 58.691 -2.925 RESID 140 (S): CB 66.394 66.394 64.551 1.843 RESID 140 (S): H 7.456 7.456 7.300 0.156 RESID 141 (H): N 121.856 121.856 121.680 0.176 RESID 141 (H): HA 4.506 4.506 4.727 -0.221 RESID 141 (H): C 175.640 175.640 175.397 0.243 RESID 141 (H): CA 60.274 60.274 57.781 2.493 RESID 141 (H): CB 32.429 32.429 31.170 1.259 RESID 141 (H): H 7.473 7.473 8.847 -1.374 RESID 142 (C): N 110.991 110.991 116.672 -5.681 RESID 142 (C): HA 5.275 5.275 4.712 0.563 RESID 142 (C): C 174.362 174.362 172.597 1.765 RESID 142 (C): CA 56.113 56.113 58.313 -2.200 RESID 142 (C): CB 31.385 31.385 31.005 0.380 RESID 142 (C): H 7.804 7.804 7.424 0.380 RESID 143 (R): N 123.094 123.094 119.932 3.162 RESID 143 (R): HA 5.174 5.174 4.998 0.176 RESID 143 (R): C 174.735 174.735 174.390 0.345 RESID 143 (R): CA 54.391 54.391 54.940 -0.549 RESID 143 (R): CB 33.087 33.087 34.345 -1.258 RESID 143 (R): H 8.869 8.869 8.707 0.162 RESID 144 (V): N 124.468 124.468 122.384 2.084 RESID 144 (V): HA 4.859 4.859 4.185 0.674 RESID 144 (V): C 175.013 175.013 173.886 1.127 RESID 144 (V): CA 59.762 59.762 61.337 -1.575 RESID 144 (V): CB 34.531 34.531 32.419 2.112 RESID 144 (V): H 8.834 8.834 8.474 0.360 RESID 145 (L): N 125.706 125.706 130.034 -4.328 RESID 145 (L): HA 4.679 4.679 4.955 -0.276 RESID 145 (L): C 173.219 173.219 174.911 -1.692 RESID 145 (L): CA 52.957 52.957 53.626 -0.669 RESID 145 (L): CB 42.374 42.374 44.858 -2.484 RESID 145 (L): H 7.606 7.606 7.840 -0.234 RESID 146 (L): N 128.106 128.106 124.351 3.755 RESID 146 (L): HA 4.516 4.516 4.743 -0.227 RESID 146 (L): C 172.850 172.850 175.249 -2.399 RESID 146 (L): CA 53.971 53.971 54.292 -0.321 RESID 146 (L): CB 40.883 40.883 41.343 -0.460 RESID 146 (L): H 8.387 8.387 7.801 0.586 RESID 147 (I): N 127.527 127.527 116.626 10.901 RESID 147 (I): HA 3.020 3.020 4.653 -1.633 RESID 147 (I): C 172.132 172.132 175.144 -3.012 RESID 147 (I): CA 63.327 63.327 58.825 4.502 RESID 147 (I): CB 35.498 35.498 40.840 -5.342 RESID 147 (I): H 8.814 8.814 7.380 1.434 RESID 148 (T): N 118.762 118.762 110.491 8.271 RESID 148 (T): C 174.584 174.584 174.304 0.280 RESID 148 (T): CA 58.211 58.211 58.281 -0.070 RESID 148 (T): CB 69.535 69.535 69.774 -0.239 RESID 148 (T): H 6.912 6.912 8.061 -1.149 RESID 149 (P): HA 4.208 4.208 4.418 -0.210 RESID 149 (P): C 179.695 179.695 177.739 1.956 RESID 149 (P): CA 66.025 66.025 64.608 1.417 RESID 149 (P): CB 31.559 31.559 31.924 -0.365 RESID 150 (G): N 105.134 105.134 105.848 -0.714 RESID 150 (G): C 176.935 176.935 175.535 1.400 RESID 150 (G): CA 46.918 46.918 45.550 1.369 RESID 150 (G): H 8.405 8.405 8.042 0.363 RESID 151 (F): N 124.888 124.888 119.606 5.282 RESID 151 (F): HA 4.240 4.240 4.379 -0.139 RESID 151 (F): C 176.815 176.815 177.589 -0.774 RESID 151 (F): CA 61.221 61.221 59.204 2.017 RESID 151 (F): CB 40.348 40.348 39.250 1.098 RESID 151 (F): H 8.308 8.308 8.107 0.201 RESID 152 (L): N 112.498 112.498 118.393 -5.895 RESID 152 (L): HA 4.011 4.011 4.326 -0.315 RESID 152 (L): C 177.698 177.698 177.202 0.496 RESID 152 (L): CA 56.477 56.477 56.780 -0.303 RESID 152 (L): CB 41.368 41.368 41.675 -0.307 RESID 152 (L): H 7.641 7.641 8.005 -0.364 RESID 153 (Q): N 114.736 114.736 117.006 -2.270 RESID 153 (Q): HA 4.322 4.322 4.123 0.199 RESID 153 (Q): C 174.854 174.854 175.715 -0.861 RESID 153 (Q): CA 55.196 55.196 57.108 -1.912 RESID 153 (Q): CB 29.661 29.661 28.517 1.143 RESID 153 (Q): H 7.250 7.250 8.033 -0.783 RESID 154 (D): N 123.331 123.331 122.328 1.003 RESID 154 (D): HA 5.113 5.113 4.812 0.301 RESID 154 (D): C 174.343 174.343 176.288 -1.945 RESID 154 (D): CA 50.752 50.752 53.489 -2.737 RESID 154 (D): CB 43.223 43.223 41.504 1.719 RESID 154 (D): H 7.402 7.402 7.517 -0.115 RESID 155 (P): HA 4.105 4.105 4.494 -0.389 RESID 155 (P): C 179.251 179.251 178.297 0.954 RESID 155 (P): CA 65.219 65.219 65.139 0.080 RESID 155 (P): CB 32.301 32.301 32.208 0.093 RESID 156 (W): N 120.289 120.289 121.195 -0.906 RESID 156 (W): HA 4.238 4.238 4.379 -0.141 RESID 156 (W): C 178.474 178.474 177.947 0.527 RESID 156 (W): CA 62.196 62.196 61.230 0.966 RESID 156 (W): CB 28.856 28.856 29.065 -0.209 RESID 156 (W): H 8.264 8.264 8.319 -0.055 RESID 157 (C): N 120.377 120.377 117.337 3.040 RESID 157 (C): HA 5.470 5.470 3.958 1.512 RESID 157 (C): C 176.357 176.357 177.109 -0.752 RESID 157 (C): CA 63.840 63.840 63.330 0.510 RESID 157 (C): CB 25.771 25.771 27.290 -1.519 RESID 157 (C): H 7.722 7.722 8.739 -1.017 RESID 158 (K): N 118.119 118.119 121.366 -3.247 RESID 158 (K): HA 3.566 3.566 4.026 -0.460 RESID 158 (K): C 178.199 178.199 177.534 0.665 RESID 158 (K): CA 60.366 60.366 58.504 1.862 RESID 158 (K): CB 31.575 31.575 31.575 -0.000 RESID 158 (K): H 8.218 8.218 7.589 0.629 RESID 159 (Y): N 119.640 119.640 116.609 3.031 RESID 159 (Y): HA 4.029 4.029 4.225 -0.196 RESID 159 (Y): C 177.653 177.653 177.773 -0.120 RESID 159 (Y): CA 61.453 61.453 61.087 0.366 RESID 159 (Y): CB 37.566 37.566 38.530 -0.964 RESID 159 (Y): H 7.653 7.653 8.200 -0.547 RESID 160 (Q): N 117.679 117.679 116.483 1.196 RESID 160 (Q): HA 3.365 3.365 3.993 -0.628 RESID 160 (Q): C 179.001 179.001 177.845 1.156 RESID 160 (Q): CA 57.662 57.662 57.538 0.124 RESID 160 (Q): CB 27.700 27.700 29.420 -1.720 RESID 160 (Q): H 7.681 7.681 7.894 -0.213 RESID 161 (M): N 118.199 118.199 117.692 0.507 RESID 161 (M): HA 3.694 3.694 4.390 -0.696 RESID 161 (M): C 176.401 176.401 177.503 -1.102 RESID 161 (M): CA 59.216 59.216 57.590 1.626 RESID 161 (M): CB 33.409 33.409 32.191 1.218 RESID 161 (M): H 8.180 8.180 8.287 -0.107 RESID 162 (L): N 118.957 118.957 118.406 0.551 RESID 162 (L): HA 3.837 3.837 3.899 -0.062 RESID 162 (L): C 180.283 180.283 177.751 2.532 RESID 162 (L): CA 57.917 57.917 57.487 0.430 RESID 162 (L): CB 40.995 40.995 41.108 -0.113 RESID 162 (L): H 8.075 8.075 7.231 0.844 RESID 163 (Q): N 118.336 118.336 117.735 0.601 RESID 163 (Q): HA 3.705 3.705 4.082 -0.377 RESID 163 (Q): C 177.777 177.777 177.561 0.216 RESID 163 (Q): CA 58.413 58.413 58.204 0.209 RESID 163 (Q): CB 28.600 28.600 28.204 0.396 RESID 163 (Q): H 7.942 7.942 7.779 0.163 RESID 164 (A): N 119.959 119.959 121.046 -1.087 RESID 164 (A): HA 4.042 4.042 4.252 -0.210 RESID 164 (A): C 179.262 179.262 179.423 -0.161 RESID 164 (A): CA 53.989 53.989 53.865 0.124 RESID 164 (A): CB 18.630 18.630 18.734 -0.104 RESID 164 (A): H 7.799 7.799 7.894 -0.095 RESID 165 (L): N 114.998 114.998 117.598 -2.600 RESID 165 (L): HA 4.236 4.236 4.119 0.117 RESID 165 (L): C 177.607 177.607 177.818 -0.211 RESID 165 (L): CA 55.779 55.779 57.143 -1.364 RESID 165 (L): CB 41.445 41.445 42.489 -1.044 RESID 165 (L): H 7.845 7.845 7.517 0.328 RESID 166 (T): N 111.635 111.635 107.267 4.368 RESID 166 (T): HA 4.257 4.257 4.323 -0.066 RESID 166 (T): C 174.392 174.392 175.739 -1.347 RESID 166 (T): CA 62.567 62.567 62.840 -0.273 RESID 166 (T): CB 69.866 69.866 70.625 -0.759 RESID 166 (T): H 7.411 7.411 7.838 -0.427 RESID 167 (E): N 122.576 122.576 123.799 -1.223 RESID 167 (E): HA 4.154 4.154 4.289 -0.135 RESID 167 (E): C 175.948 175.948 175.053 0.895 RESID 167 (E): CA 56.784 56.784 55.979 0.805 RESID 167 (E): CB 30.233 30.233 28.466 1.767 RESID 167 (E): H 7.887 7.887 8.056 -0.169 RESID 168 (A): N 125.918 125.918 123.746 2.172 RESID 168 (A): HA 4.504 4.504 4.789 -0.285 RESID 168 (A): C 175.126 175.126 175.507 -0.381 RESID 168 (A): CA 51.062 51.062 49.575 1.487 RESID 168 (A): CB 18.100 18.100 19.381 -1.281 RESID 168 (A): H 8.298 8.298 7.934 0.364 RESID 170 (G): CA 45.244 45.244 45.683 -0.439 RESID 171 (A): N 123.789 123.789 123.035 0.754 RESID 171 (A): HA 4.321 4.321 4.464 -0.143 RESID 171 (A): C 177.454 177.454 176.268 1.186 RESID 171 (A): CA 52.252 52.252 51.909 0.343 RESID 171 (A): CB 19.509 19.509 19.336 0.173 RESID 171 (A): H 7.976 7.976 8.259 -0.283 RESID 172 (E): N 120.476 120.476 119.494 0.982 RESID 172 (E): HA 4.295 4.295 4.166 0.129 RESID 172 (E): C 176.722 176.722 176.485 0.237 RESID 172 (E): CA 57.023 57.023 57.070 -0.047 RESID 172 (E): CB 30.245 30.245 29.215 1.030 RESID 172 (E): H 8.496 8.496 8.077 0.419 RESID 173 (G): N 110.561 110.561 112.067 -1.506 RESID 173 (G): C 173.221 173.221 173.965 -0.744 RESID 173 (G): CA 45.197 45.197 44.275 0.922 RESID 173 (G): H 8.224 8.224 7.902 0.322 RESID 174 (C): N 116.706 116.706 120.496 -3.790 RESID 174 (C): HA 4.447 4.447 4.622 -0.175 RESID 174 (C): C 173.522 173.522 174.106 -0.584 RESID 174 (C): CA 58.884 58.884 58.795 0.089 RESID 174 (C): CB 28.608 28.608 29.251 -0.643 RESID 174 (C): H 7.611 7.611 7.725 -0.114 RESID 175 (T): N 123.215 123.215 118.699 4.516 RESID 175 (T): HA 4.921 4.921 4.761 0.160 RESID 175 (T): C 173.513 173.513 173.947 -0.434 RESID 175 (T): CA 62.024 62.024 60.580 1.444 RESID 175 (T): CB 69.021 69.021 70.109 -1.088 RESID 175 (T): H 8.584 8.584 8.394 0.190 RESID 176 (I): N 127.792 127.792 121.729 6.063 RESID 176 (I): HA 4.448 4.448 4.674 -0.226 RESID 176 (I): C 172.845 172.845 173.176 -0.331 RESID 176 (I): CA 58.292 58.292 57.609 0.683 RESID 176 (I): CB 41.048 41.048 40.244 0.804 RESID 176 (I): H 9.262 9.262 8.084 1.178 RESID 177 (P): HA 4.563 4.563 4.678 -0.115 RESID 177 (P): C 173.505 173.505 175.327 -1.822 RESID 177 (P): CA 61.567 61.567 62.193 -0.626 RESID 177 (P): CB 31.603 31.603 32.124 -0.521 RESID 178 (L): N 129.143 129.143 123.987 5.156 RESID 178 (L): HA 4.905 4.905 4.424 0.481 RESID 178 (L): C 173.590 173.590 175.146 -1.556 RESID 178 (L): CA 53.464 53.464 53.293 0.171 RESID 178 (L): CB 43.936 43.936 43.343 0.593 RESID 178 (L): H 8.946 8.946 7.975 0.971 RESID 179 (L): N 127.853 127.853 125.155 2.698 RESID 179 (L): HA 4.721 4.721 4.634 0.087 RESID 179 (L): C 176.082 176.082 175.874 0.208 RESID 179 (L): CA 53.465 53.465 52.843 0.623 RESID 179 (L): CB 40.973 40.973 45.474 -4.501 RESID 179 (L): H 8.664 8.664 7.541 1.123 RESID 180 (S): N 118.766 118.766 116.436 2.330 RESID 180 (S): C 173.905 173.905 175.190 -1.285 RESID 180 (S): CA 56.727 56.727 56.986 -0.259 RESID 180 (S): CB 64.086 64.086 62.938 1.149 RESID 180 (S): H 8.430 8.430 8.458 -0.028 RESID 181 (G): C 173.975 173.975 173.589 0.386 RESID 181 (G): CA 46.084 46.084 46.158 -0.074 RESID 182 (L): N 118.541 118.541 121.472 -2.931 RESID 182 (L): HA 4.531 4.531 4.632 -0.101 RESID 182 (L): C 176.673 176.673 176.130 0.543 RESID 182 (L): CA 53.432 53.432 54.191 -0.759 RESID 182 (L): CB 45.065 45.065 44.848 0.217 RESID 182 (L): H 7.555 7.555 7.777 -0.222 RESID 185 (A): HA 3.977 3.977 4.230 -0.253 RESID 185 (A): C 177.699 177.699 177.886 -0.187 RESID 185 (A): CA 53.599 53.599 53.656 -0.057 RESID 185 (A): CB 18.299 18.299 18.824 -0.525 RESID 186 (A): N 119.520 119.520 119.302 0.218 RESID 186 (A): HA 4.305 4.305 4.382 -0.077 RESID 186 (A): C 176.907 176.907 176.509 0.398 RESID 186 (A): CA 51.046 51.046 53.012 -1.966 RESID 186 (A): CB 19.892 19.892 19.644 0.248 RESID 186 (A): H 7.671 7.671 8.005 -0.334 RESID 187 (Y): N 120.874 120.874 116.583 4.291 RESID 187 (Y): HA 4.247 4.247 4.936 -0.689 RESID 187 (Y): C 174.557 174.557 173.338 1.219 RESID 187 (Y): CA 54.891 54.891 53.281 1.610 RESID 187 (Y): CB 35.746 35.746 37.868 -2.122 RESID 187 (Y): H 7.379 7.379 7.692 -0.313 RESID 189 (P): HA 4.131 4.131 4.299 -0.168 RESID 189 (P): C 178.528 178.528 178.618 -0.090 RESID 189 (P): CA 64.545 64.545 65.101 -0.556 RESID 189 (P): CB 31.717 31.717 31.835 -0.118 RESID 190 (E): N 118.023 118.023 118.224 -0.201 RESID 190 (E): HA 3.882 3.882 4.204 -0.322 RESID 190 (E): C 177.232 177.232 177.994 -0.762 RESID 190 (E): CA 59.673 59.673 59.091 0.582 RESID 190 (E): CB 28.524 28.524 28.741 -0.217 RESID 190 (E): H 9.758 9.758 8.657 1.101 RESID 191 (L): N 115.896 115.896 117.306 -1.410 RESID 191 (L): HA 4.100 4.100 4.153 -0.053 RESID 191 (L): CA 55.026 55.026 56.556 -1.530 RESID 191 (L): CB 41.311 41.311 42.495 -1.184 RESID 191 (L): H 7.354 7.354 7.522 -0.168 RESID 197 (V): CB 27.462 27.462 31.613 -4.151 RESID 198 (D): HA 4.646 4.646 4.753 -0.107 RESID 198 (D): C 176.459 176.459 176.097 0.362 RESID 198 (D): CA 53.739 53.739 52.910 0.828 RESID 198 (D): CB 41.627 41.627 44.149 -2.522 RESID 199 (G): N 115.611 115.611 107.012 8.599 RESID 199 (G): C 174.025 174.025 174.230 -0.205 RESID 199 (G): CA 46.239 46.239 44.711 1.528 RESID 199 (G): H 8.716 8.716 8.468 0.248 RESID 200 (R): N 118.896 118.896 121.316 -2.420 RESID 200 (R): C 176.960 176.960 176.922 0.038 RESID 200 (R): CA 56.513 56.513 57.199 -0.686 RESID 200 (R): CB 30.551 30.551 30.642 -0.091 RESID 200 (R): H 7.932 7.932 7.862 0.070 RESID 203 (D): HA 5.018 5.018 4.706 0.312 RESID 203 (D): C 178.018 178.018 176.286 1.732 RESID 203 (D): CA 52.661 52.661 52.822 -0.161 RESID 203 (D): CB 40.582 40.582 41.064 -0.482 RESID 204 (G): N 108.943 108.943 108.009 0.934 RESID 204 (G): C 174.311 174.311 175.874 -1.563 RESID 204 (G): CA 46.221 46.221 44.702 1.519 RESID 204 (G): H 7.933 7.933 8.141 -0.208 RESID 205 (G): N 103.691 103.691 107.235 -3.544 RESID 205 (G): C 174.783 174.783 175.577 -0.794 RESID 205 (G): CA 44.981 44.981 46.572 -1.591 RESID 205 (G): H 7.590 7.590 8.826 -1.236 RESID 206 (F): N 120.850 120.850 120.362 0.488 RESID 206 (F): C 177.316 177.316 177.864 -0.548 RESID 206 (F): CA 59.111 59.111 61.633 -2.522 RESID 206 (F): CB 34.454 34.454 38.652 -4.198 RESID 206 (F): H 7.433 7.433 7.832 -0.399 RESID 207 (R): HA 4.271 4.271 4.030 0.241 RESID 207 (R): CA 60.279 60.279 58.543 1.736 RESID 207 (R): CB 29.384 29.384 29.488 -0.104 RESID 208 (Q): N 118.275 118.275 118.859 -0.584 RESID 208 (Q): HA 4.036 4.036 4.007 0.029 RESID 208 (Q): C 180.004 180.004 177.726 2.278 RESID 208 (Q): CA 59.330 59.330 58.858 0.472 RESID 208 (Q): CB 29.516 29.516 28.157 1.359 RESID 208 (Q): H 8.320 8.320 8.477 -0.157 RESID 209 (V): N 121.258 121.258 116.023 5.235 RESID 209 (V): HA 3.528 3.528 3.610 -0.082 RESID 209 (V): C 176.536 176.536 177.309 -0.773 RESID 209 (V): CA 67.469 67.469 65.733 1.736 RESID 209 (V): CB 31.019 31.019 31.029 -0.010 RESID 209 (V): H 8.269 8.269 7.349 0.920 RESID 210 (K): N 120.470 120.470 119.566 0.904 RESID 210 (K): HA 3.503 3.503 3.986 -0.483 RESID 210 (K): C 178.066 178.066 178.547 -0.481 RESID 210 (K): CA 61.018 61.018 59.382 1.636 RESID 210 (K): CB 32.018 32.018 32.193 -0.175 RESID 210 (K): H 8.227 8.227 8.123 0.104 RESID 211 (E): N 117.072 117.072 118.824 -1.752 RESID 211 (E): HA 3.892 3.892 4.061 -0.169 RESID 211 (E): C 178.952 178.952 178.422 0.530 RESID 211 (E): CA 59.375 59.375 58.707 0.668 RESID 211 (E): CB 29.266 29.266 29.284 -0.018 RESID 211 (E): H 8.661 8.661 7.450 1.211 RESID 212 (A): N 123.215 123.215 122.406 0.809 RESID 212 (A): HA 4.007 4.007 4.003 0.004 RESID 212 (A): C 180.717 180.717 179.746 0.971 RESID 212 (A): CA 55.289 55.289 55.101 0.188 RESID 212 (A): CB 18.026 18.026 18.397 -0.371 RESID 212 (A): H 8.037 8.037 7.658 0.379 RESID 213 (V): N 121.109 121.109 117.997 3.112 RESID 213 (V): HA 3.755 3.755 3.819 -0.064 RESID 213 (V): C 178.113 178.113 177.344 0.769 RESID 213 (V): CA 65.937 65.937 64.591 1.345 RESID 213 (V): CB 31.543 31.543 31.940 -0.397 RESID 213 (V): H 8.302 8.302 7.428 0.874 RESID 214 (M): N 117.106 117.106 119.021 -1.915 RESID 214 (M): HA 4.050 4.050 4.250 -0.200 RESID 214 (M): C 179.115 179.115 178.410 0.705 RESID 214 (M): CA 58.016 58.016 58.453 -0.437 RESID 214 (M): CB 30.286 30.286 31.867 -1.581 RESID 214 (M): H 8.374 8.374 7.396 0.978 RESID 215 (R): N 119.366 119.366 118.618 0.748 RESID 215 (R): HA 3.925 3.925 3.992 -0.067 RESID 215 (R): C 178.995 178.995 178.781 0.214 RESID 215 (R): CA 59.685 59.685 58.964 0.722 RESID 215 (R): CB 29.673 29.673 29.555 0.118 RESID 215 (R): H 8.214 8.214 7.847 0.367 RESID 216 (Y): N 119.622 119.622 120.969 -1.347 RESID 216 (Y): HA 4.113 4.113 4.324 -0.211 RESID 216 (Y): C 179.316 179.316 176.797 2.519 RESID 216 (Y): CA 62.067 62.067 60.596 1.471 RESID 216 (Y): CB 38.004 38.004 38.281 -0.277 RESID 216 (Y): H 7.561 7.561 7.655 -0.094 RESID 217 (L): N 119.966 119.966 119.465 0.501 RESID 217 (L): HA 3.486 3.486 3.538 -0.052 RESID 217 (L): C 179.705 179.705 178.882 0.823 RESID 217 (L): CA 57.590 57.590 57.335 0.255 RESID 217 (L): CB 40.983 40.983 41.261 -0.279 RESID 217 (L): H 8.656 8.656 7.856 0.800 RESID 218 (Q): N 117.026 117.026 117.966 -0.940 RESID 218 (Q): HA 3.985 3.985 3.962 0.023 RESID 218 (Q): C 177.092 177.092 178.370 -1.278 RESID 218 (Q): CA 57.702 57.702 57.900 -0.198 RESID 218 (Q): CB 28.273 28.273 27.656 0.617 RESID 218 (Q): H 7.808 7.808 7.472 0.336 RESID 219 (T): N 109.130 109.130 114.166 -5.036 RESID 219 (T): HA 4.180 4.180 4.156 0.024 RESID 219 (T): C 174.675 174.675 175.176 -0.501 RESID 219 (T): CA 62.634 62.634 63.917 -1.283 RESID 219 (T): CB 69.779 69.779 68.444 1.335 RESID 219 (T): H 7.553 7.553 7.580 -0.027 RESID 220 (L): N 121.510 121.510 122.510 -1.000 RESID 220 (L): HA 4.133 4.133 4.520 -0.387 RESID 220 (L): C 176.562 176.562 176.432 0.130 RESID 220 (L): CA 54.529 54.529 54.022 0.507 RESID 220 (L): CB 41.418 41.418 40.510 0.909 RESID 220 (L): H 6.886 6.886 7.852 -0.966 N HA C CA CB H RESID 83 (S): -2.340 -0.225 -0.740 1.293 -0.139 -1.036 RESID 84 (K): -1.926 ----- -0.561 -0.942 1.172 -0.883 RESID 85 (D): 0.325 ----- ----- ----- ----- -0.155 RESID 86 (Y): -4.686 -0.095 ----- -0.281 0.164 0.413 RESID 87 (D): -3.539 0.153 0.898 1.759 -0.135 0.156 RESID 88 (V): -1.360 -0.057 -1.225 -0.922 0.003 0.659 RESID 89 (C): 1.741 -0.174 2.158 0.287 -1.709 0.032 RESID 90 (V): 1.481 -0.234 -0.422 1.532 -0.823 0.117 RESID 91 (C): 0.166 0.173 -0.473 0.686 0.119 0.843 RESID 92 (H): 1.110 0.484 -0.305 -0.450 3.373 0.621 RESID 93 (S): 3.860 ----- ----- 0.675 0.849 1.728 RESID 94 (E): ----- 0.073 0.649 1.861 0.438 ----- RESID 95 (E): -2.726 0.058 0.079 -0.427 1.394 -0.092 RESID 96 (D): -0.736 0.133 -2.562 -0.113 1.532 -0.067 RESID 97 (L): 0.776 -0.905 -0.928 0.731 0.596 -0.311 RESID 98 (V): -1.516 -0.249 -0.200 1.476 0.187 0.343 RESID 99 (A): -0.954 0.150 0.327 -0.304 0.305 0.131 RESID 100 (A): -0.988 0.530 -0.028 0.024 0.817 -0.092 RESID 101 (Q): 0.875 -0.285 1.689 0.382 -0.609 0.793 RESID 102 (D): 0.762 0.001 0.686 0.166 -1.638 0.768 RESID 103 (L): 5.776 -1.223 -0.598 -0.414 -1.934 -0.224 RESID 104 (V): 1.060 -0.641 0.049 3.110 0.407 0.158 RESID 105 (S): -0.992 0.088 1.367 0.305 0.152 0.733 RESID 106 (Y): 3.559 -0.207 0.479 -0.568 0.251 0.852 RESID 107 (L): 3.136 -0.441 0.244 -0.313 -0.191 0.929 RESID 108 (E): -0.730 0.153 0.452 0.528 0.444 0.086 RESID 109 (G): 0.506 ----- 0.345 0.917 ----- 0.461 RESID 111 (T): ----- 0.005 ----- -0.952 0.396 ----- RESID 112 (A): ----- 0.090 -0.867 -0.357 0.101 ----- RESID 113 (S): 3.799 0.020 0.628 0.211 0.627 0.148 RESID 114 (L): -2.327 -0.086 -1.026 -1.658 0.646 -0.870 RESID 115 (R): -5.016 0.386 1.719 -0.650 -0.903 1.121 RESID 116 (A): 4.477 1.171 -1.971 -0.651 3.054 1.616 RESID 117 (F): -3.620 -0.213 -0.631 0.460 -0.180 -0.328 RESID 118 (L): 4.365 ----- -0.245 -0.450 -5.059 -0.030 RESID 119 (Q): ----- ----- ----- 2.306 ----- ----- RESID 120 (L): 4.806 -0.137 -0.867 -0.666 0.038 0.454 RESID 121 (R): -2.263 -0.779 0.768 -0.464 -1.232 -0.361 RESID 122 (D): 0.433 -0.500 ----- 0.234 -1.621 -1.450 RESID 123 (A): -1.161 -0.311 0.730 -0.569 0.433 -0.390 RESID 124 (T): -1.447 -0.218 -0.336 0.303 0.552 0.174 RESID 128 (A): ----- -0.069 -0.291 -0.100 0.013 ----- RESID 129 (I): 4.076 -0.655 1.258 0.841 -1.468 0.184 RESID 130 (V): 2.350 -0.123 0.892 0.395 -0.763 -0.103 RESID 136 (A): ----- -0.071 ----- -0.639 0.146 ----- RESID 137 (L): 4.615 ----- ----- ----- 1.557 0.029 RESID 139 (S): ----- 0.132 -1.451 -1.499 0.820 ----- RESID 140 (S): -1.564 0.737 -0.012 -2.925 1.843 0.156 RESID 141 (H): 0.176 -0.221 0.243 2.493 1.259 -1.374 RESID 142 (C): -5.681 0.563 1.765 -2.200 0.380 0.380 RESID 143 (R): 3.162 0.176 0.345 -0.549 -1.258 0.162 RESID 144 (V): 2.084 0.674 1.127 -1.575 2.112 0.360 RESID 145 (L): -4.328 -0.276 -1.692 -0.669 -2.484 -0.234 RESID 146 (L): 3.755 -0.227 -2.399 -0.321 -0.460 0.586 RESID 147 (I): 10.901 -1.633 -3.012 4.502 -5.342 1.434 RESID 148 (T): 8.271 ----- 0.280 -0.070 -0.239 -1.149 RESID 149 (P): ----- -0.210 1.956 1.417 -0.365 ----- RESID 150 (G): -0.714 ----- 1.400 1.369 ----- 0.363 RESID 151 (F): 5.282 -0.139 -0.774 2.017 1.098 0.201 RESID 152 (L): -5.895 -0.315 0.496 -0.303 -0.307 -0.364 RESID 153 (Q): -2.270 0.199 -0.861 -1.912 1.143 -0.783 RESID 154 (D): 1.003 0.301 -1.945 -2.737 1.719 -0.115 RESID 155 (P): ----- -0.389 0.954 0.080 0.093 ----- RESID 156 (W): -0.906 -0.141 0.527 0.966 -0.209 -0.055 RESID 157 (C): 3.040 1.512 -0.752 0.510 -1.519 -1.017 RESID 158 (K): -3.247 -0.460 0.665 1.862 -0.000 0.629 RESID 159 (Y): 3.031 -0.196 -0.120 0.366 -0.964 -0.547 RESID 160 (Q): 1.196 -0.628 1.156 0.124 -1.720 -0.213 RESID 161 (M): 0.507 -0.696 -1.102 1.626 1.218 -0.107 RESID 162 (L): 0.551 -0.062 2.532 0.430 -0.113 0.844 RESID 163 (Q): 0.601 -0.377 0.216 0.209 0.396 0.163 RESID 164 (A): -1.087 -0.210 -0.161 0.124 -0.104 -0.095 RESID 165 (L): -2.600 0.117 -0.211 -1.364 -1.044 0.328 RESID 166 (T): 4.368 -0.066 -1.347 -0.273 -0.759 -0.427 RESID 167 (E): -1.223 -0.135 0.895 0.805 1.767 -0.169 RESID 168 (A): 2.172 -0.285 -0.381 1.487 -1.281 0.364 RESID 170 (G): ----- ----- ----- -0.439 ----- ----- RESID 171 (A): 0.754 -0.143 1.186 0.343 0.173 -0.283 RESID 172 (E): 0.982 0.129 0.237 -0.047 1.030 0.419 RESID 173 (G): -1.506 ----- -0.744 0.922 ----- 0.322 RESID 174 (C): -3.790 -0.175 -0.584 0.089 -0.643 -0.114 RESID 175 (T): 4.516 0.160 -0.434 1.444 -1.088 0.190 RESID 176 (I): 6.063 -0.226 -0.331 0.683 0.804 1.178 RESID 177 (P): ----- -0.115 -1.822 -0.626 -0.521 ----- RESID 178 (L): 5.156 0.481 -1.556 0.171 0.593 0.971 RESID 179 (L): 2.698 0.087 0.208 0.623 -4.501 1.123 RESID 180 (S): 2.330 ----- -1.285 -0.259 1.149 -0.028 RESID 181 (G): ----- ----- 0.386 -0.074 ----- ----- RESID 182 (L): -2.931 -0.101 0.543 -0.759 0.217 -0.222 RESID 185 (A): ----- -0.253 -0.187 -0.057 -0.525 ----- RESID 186 (A): 0.218 -0.077 0.398 -1.966 0.248 -0.334 RESID 187 (Y): 4.291 -0.689 1.219 1.610 -2.122 -0.313 RESID 189 (P): ----- -0.168 -0.090 -0.556 -0.118 ----- RESID 190 (E): -0.201 -0.322 -0.762 0.582 -0.217 1.101 RESID 191 (L): -1.410 -0.053 ----- -1.530 -1.184 -0.168 RESID 197 (V): ----- ----- ----- ----- -4.151 ----- RESID 198 (D): ----- -0.107 0.362 0.828 -2.522 ----- RESID 199 (G): 8.599 ----- -0.205 1.528 ----- 0.248 RESID 200 (R): -2.420 ----- 0.038 -0.686 -0.091 0.070 RESID 203 (D): ----- 0.312 1.732 -0.161 -0.482 ----- RESID 204 (G): 0.934 ----- -1.563 1.519 ----- -0.208 RESID 205 (G): -3.544 ----- -0.794 -1.591 ----- -1.236 RESID 206 (F): 0.488 ----- -0.548 -2.522 -4.198 -0.399 RESID 207 (R): ----- 0.241 ----- 1.736 -0.104 ----- RESID 208 (Q): -0.584 0.029 2.278 0.472 1.359 -0.157 RESID 209 (V): 5.235 -0.082 -0.773 1.736 -0.010 0.920 RESID 210 (K): 0.904 -0.483 -0.481 1.636 -0.175 0.104 RESID 211 (E): -1.752 -0.169 0.530 0.668 -0.018 1.211 RESID 212 (A): 0.809 0.004 0.971 0.188 -0.371 0.379 RESID 213 (V): 3.112 -0.064 0.769 1.345 -0.397 0.874 RESID 214 (M): -1.915 -0.200 0.705 -0.437 -1.581 0.978 RESID 215 (R): 0.748 -0.067 0.214 0.722 0.118 0.367 RESID 216 (Y): -1.347 -0.211 2.519 1.471 -0.277 -0.094 RESID 217 (L): 0.501 -0.052 0.823 0.255 -0.279 0.800 RESID 218 (Q): -0.940 0.023 -1.278 -0.198 0.617 0.336 RESID 219 (T): -5.036 0.024 -0.501 -1.283 1.335 -0.027 RESID 220 (L): -1.000 -0.387 0.130 0.507 0.909 -0.966 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 99 Average Difference: -0.568 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 115 Average Difference: 0.077 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 106 Average Difference: 0.004 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 115 Average Difference: -0.174 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 108 Average Difference: 0.202 +/- 1.445 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 99 Average Difference: -0.137 +/- 0.633 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.951 -0.148 RESID 82 (W): C 175.458 175.458 175.901 -0.443 RESID 82 (W): CA 55.726 55.726 56.281 -0.555 RESID 82 (W): CB 28.292 28.292 29.217 -0.925 RESID 83 (S): N 115.142 115.142 118.878 -3.736 RESID 83 (S): HA 4.341 4.341 4.426 -0.085 RESID 83 (S): C 173.515 173.515 174.669 -1.154 RESID 83 (S): CA 60.090 60.090 59.551 0.539 RESID 83 (S): CB 63.720 63.720 63.509 0.211 RESID 83 (S): H 7.703 7.703 8.603 -0.900 RESID 84 (K): N 117.459 117.459 119.356 -1.897 RESID 84 (K): C 175.682 175.682 175.747 -0.065 RESID 84 (K): CA 54.556 54.556 55.598 -1.042 RESID 84 (K): CB 35.909 35.909 34.817 1.092 RESID 84 (K): H 7.051 7.051 7.701 -0.650 RESID 85 (D): N 120.354 120.354 118.885 1.469 RESID 85 (D): H 8.430 8.430 8.560 -0.130 RESID 86 (Y): N 111.899 111.899 117.104 -5.205 RESID 86 (Y): HA 4.625 4.625 4.836 -0.211 RESID 86 (Y): CA 56.601 56.601 57.032 -0.431 RESID 86 (Y): CB 41.643 41.643 40.990 0.653 RESID 86 (Y): H 7.789 7.789 7.396 0.393 RESID 87 (D): N 118.283 118.283 121.902 -3.619 RESID 87 (D): HA 5.108 5.108 5.021 0.087 RESID 87 (D): C 176.004 176.004 175.081 0.923 RESID 87 (D): CA 57.287 57.287 55.171 2.116 RESID 87 (D): CB 44.463 44.463 44.361 0.102 RESID 87 (D): H 9.478 9.478 9.433 0.045 RESID 88 (V): N 116.247 116.247 117.544 -1.297 RESID 88 (V): HA 4.794 4.794 4.902 -0.108 RESID 88 (V): C 172.171 172.171 173.533 -1.362 RESID 88 (V): CA 60.265 60.265 60.546 -0.281 RESID 88 (V): CB 36.044 36.044 35.750 0.294 RESID 88 (V): H 8.396 8.396 7.810 0.586 RESID 89 (C): N 125.782 125.782 124.662 1.120 RESID 89 (C): HA 4.498 4.498 4.691 -0.193 RESID 89 (C): C 174.512 174.512 172.353 2.159 RESID 89 (C): CA 55.754 55.754 55.869 -0.115 RESID 89 (C): CB 28.721 28.721 29.795 -1.074 RESID 89 (C): H 8.214 8.214 8.243 -0.029 RESID 90 (V): N 129.031 129.031 126.391 2.640 RESID 90 (V): HA 4.535 4.535 4.493 0.042 RESID 90 (V): C 173.477 173.477 173.761 -0.284 RESID 90 (V): CA 61.937 61.937 60.274 1.663 RESID 90 (V): CB 32.952 32.952 33.562 -0.610 RESID 90 (V): H 8.779 8.779 7.882 0.897 RESID 91 (C): N 130.380 130.380 129.374 1.006 RESID 91 (C): HA 4.950 4.950 4.827 0.123 RESID 91 (C): C 172.763 172.763 173.350 -0.587 RESID 91 (C): CA 58.151 58.151 58.351 -0.200 RESID 91 (C): CB 28.404 28.404 27.987 0.417 RESID 91 (C): H 9.138 9.138 8.395 0.743 RESID 92 (H): N 125.262 125.262 122.878 2.384 RESID 92 (H): HA 5.514 5.514 4.917 0.597 RESID 92 (H): C 173.125 173.125 173.167 -0.042 RESID 92 (H): CA 53.678 53.678 54.054 -0.376 RESID 92 (H): CB 34.880 34.880 32.225 2.655 RESID 92 (H): H 8.985 8.985 8.597 0.388 RESID 93 (S): N 118.636 118.636 114.103 4.533 RESID 93 (S): CA 58.312 58.312 57.511 0.801 RESID 93 (S): CB 64.958 64.958 64.270 0.688 RESID 93 (S): H 10.453 10.453 8.523 1.930 RESID 94 (E): HA 4.025 4.025 4.012 0.013 RESID 94 (E): C 178.683 178.683 178.533 0.150 RESID 94 (E): CA 60.451 60.451 58.913 1.538 RESID 94 (E): CB 29.496 29.496 29.173 0.323 RESID 95 (E): N 117.324 117.324 119.778 -2.454 RESID 95 (E): HA 4.230 4.230 4.190 0.040 RESID 95 (E): C 176.950 176.950 176.648 0.302 RESID 95 (E): CA 57.986 57.986 58.179 -0.193 RESID 95 (E): CB 30.724 30.724 29.421 1.303 RESID 95 (E): H 8.485 8.485 8.311 0.174 RESID 96 (D): N 118.103 118.103 118.251 -0.148 RESID 96 (D): HA 5.171 5.171 5.004 0.167 RESID 96 (D): C 174.269 174.269 176.548 -2.279 RESID 96 (D): CA 53.375 53.375 53.352 0.023 RESID 96 (D): CB 43.093 43.093 41.379 1.714 RESID 96 (D): H 7.511 7.511 7.633 -0.122 RESID 97 (L): N 120.251 120.251 119.761 0.490 RESID 97 (L): HA 3.484 3.484 4.413 -0.929 RESID 97 (L): C 176.892 176.892 177.632 -0.740 RESID 97 (L): CA 59.118 59.118 58.587 0.531 RESID 97 (L): CB 42.247 42.247 41.694 0.553 RESID 97 (L): H 7.115 7.115 7.622 -0.507 RESID 98 (V): N 117.053 117.053 118.493 -1.440 RESID 98 (V): HA 3.561 3.561 3.856 -0.295 RESID 98 (V): C 177.735 177.735 177.963 -0.228 RESID 98 (V): CA 67.042 67.042 65.261 1.781 RESID 98 (V): CB 30.891 30.891 30.617 0.274 RESID 98 (V): H 8.289 8.289 8.055 0.234 RESID 99 (A): N 122.277 122.277 123.097 -0.820 RESID 99 (A): HA 4.212 4.212 4.219 -0.007 RESID 99 (A): C 179.621 179.621 179.345 0.276 RESID 99 (A): CA 55.002 55.002 55.276 -0.274 RESID 99 (A): CB 18.320 18.320 18.268 0.052 RESID 99 (A): H 7.724 7.724 7.846 -0.122 RESID 100 (A): N 119.565 119.565 120.871 -1.306 RESID 100 (A): HA 4.237 4.237 3.724 0.513 RESID 100 (A): C 179.256 179.256 179.441 -0.185 RESID 100 (A): CA 55.235 55.235 55.075 0.160 RESID 100 (A): CB 18.565 18.565 17.618 0.947 RESID 100 (A): H 8.033 8.033 8.191 -0.158 RESID 101 (Q): N 118.001 118.001 116.722 1.279 RESID 101 (Q): HA 3.770 3.770 3.996 -0.226 RESID 101 (Q): C 179.423 179.423 177.690 1.733 RESID 101 (Q): CA 58.715 58.715 58.890 -0.175 RESID 101 (Q): CB 28.058 28.058 28.422 -0.364 RESID 101 (Q): H 8.662 8.662 7.991 0.671 RESID 102 (D): N 122.430 122.430 120.599 1.831 RESID 102 (D): HA 4.425 4.425 4.443 -0.018 RESID 102 (D): C 179.197 179.197 178.417 0.780 RESID 102 (D): CA 57.397 57.397 56.982 0.415 RESID 102 (D): CB 39.585 39.585 40.789 -1.204 RESID 102 (D): H 8.732 8.732 7.407 1.325 RESID 103 (L): N 124.170 124.170 120.378 3.792 RESID 103 (L): HA 3.303 3.303 4.303 -1.000 RESID 103 (L): C 178.120 178.120 179.229 -1.109 RESID 103 (L): CA 57.766 57.766 57.724 0.042 RESID 103 (L): CB 39.593 39.593 41.431 -1.838 RESID 103 (L): H 8.131 8.131 7.793 0.338 RESID 104 (V): N 120.291 120.291 119.159 1.132 RESID 104 (V): HA 3.141 3.141 3.696 -0.555 RESID 104 (V): C 177.461 177.461 177.572 -0.111 RESID 104 (V): CA 68.307 68.307 65.656 2.651 RESID 104 (V): CB 31.147 31.147 31.776 -0.629 RESID 104 (V): H 8.093 8.093 7.931 0.162 RESID 105 (S): N 114.019 114.019 115.668 -1.649 RESID 105 (S): HA 4.247 4.247 4.110 0.137 RESID 105 (S): C 177.401 177.401 176.477 0.924 RESID 105 (S): CA 61.824 61.824 61.744 0.080 RESID 105 (S): CB 62.704 62.704 62.932 -0.228 RESID 105 (S): H 8.473 8.473 7.858 0.615 RESID 106 (Y): N 123.457 123.457 119.885 3.572 RESID 106 (Y): HA 4.110 4.110 4.202 -0.092 RESID 106 (Y): C 178.447 178.447 178.225 0.222 RESID 106 (Y): CA 60.894 60.894 61.889 -0.995 RESID 106 (Y): CB 38.912 38.912 38.136 0.776 RESID 106 (Y): H 8.301 8.301 7.374 0.927 RESID 107 (L): N 119.240 119.240 118.738 0.502 RESID 107 (L): HA 3.705 3.705 4.151 -0.446 RESID 107 (L): C 179.123 179.123 179.146 -0.023 RESID 107 (L): CA 57.949 57.949 56.614 1.335 RESID 107 (L): CB 40.696 40.696 40.509 0.187 RESID 107 (L): H 8.547 8.547 7.677 0.870 RESID 108 (E): N 119.005 119.005 117.582 1.423 RESID 108 (E): HA 4.585 4.585 4.143 0.442 RESID 108 (E): C 178.348 178.348 178.090 0.258 RESID 108 (E): CA 58.654 58.654 58.742 -0.088 RESID 108 (E): CB 30.190 30.190 29.821 0.369 RESID 108 (E): H 8.576 8.576 8.307 0.269 RESID 109 (G): N 105.353 105.353 107.137 -1.784 RESID 109 (G): C 174.390 174.390 173.223 1.167 RESID 109 (G): CA 45.229 45.229 44.666 0.563 RESID 109 (G): H 7.726 7.726 7.559 0.167 RESID 111 (T): HA 4.114 4.114 4.231 -0.117 RESID 111 (T): CA 64.024 64.024 63.833 0.191 RESID 111 (T): CB 68.900 68.900 68.423 0.477 RESID 112 (A): HA 4.294 4.294 4.239 0.055 RESID 112 (A): C 176.614 176.614 177.904 -1.290 RESID 112 (A): CA 52.678 52.678 53.145 -0.467 RESID 112 (A): CB 18.862 18.862 18.848 0.014 RESID 113 (S): N 113.402 113.402 110.927 2.475 RESID 113 (S): HA 4.073 4.073 4.075 -0.002 RESID 113 (S): C 174.486 174.486 174.035 0.451 RESID 113 (S): CA 58.596 58.596 58.919 -0.323 RESID 113 (S): CB 62.203 62.203 61.877 0.327 RESID 113 (S): H 8.107 8.107 7.803 0.304 RESID 114 (L): N 119.004 119.004 120.397 -1.393 RESID 114 (L): HA 4.115 4.115 4.404 -0.289 RESID 114 (L): C 175.657 175.657 175.242 0.415 RESID 114 (L): CA 54.419 54.419 54.989 -0.570 RESID 114 (L): CB 43.183 43.183 43.418 -0.235 RESID 114 (L): H 7.184 7.184 7.906 -0.722 RESID 115 (R): N 122.105 122.105 121.081 1.024 RESID 115 (R): HA 4.898 4.898 4.599 0.299 RESID 115 (R): C 176.534 176.534 174.495 2.039 RESID 115 (R): CA 54.453 54.453 54.803 -0.350 RESID 115 (R): CB 29.988 29.988 32.283 -2.295 RESID 115 (R): H 9.724 9.724 8.450 1.274 RESID 116 (A): N 131.894 131.894 126.190 5.704 RESID 116 (A): HA 6.227 6.227 5.097 1.130 RESID 116 (A): C 174.376 174.376 176.544 -2.168 RESID 116 (A): CA 50.044 50.044 50.482 -0.438 RESID 116 (A): CB 24.421 24.421 21.161 3.260 RESID 116 (A): H 9.955 9.955 8.330 1.625 RESID 117 (F): N 116.116 116.116 118.256 -2.140 RESID 117 (F): HA 4.766 4.766 5.005 -0.239 RESID 117 (F): C 172.358 172.358 173.911 -1.553 RESID 117 (F): CA 55.508 55.508 55.900 -0.392 RESID 117 (F): CB 41.139 41.139 40.726 0.413 RESID 117 (F): H 8.078 8.078 8.409 -0.331 RESID 118 (L): N 120.827 120.827 123.783 -2.956 RESID 118 (L): C 175.450 175.450 177.329 -1.879 RESID 118 (L): CA 53.237 53.237 54.523 -1.286 RESID 118 (L): CB 40.511 40.511 42.352 -1.841 RESID 118 (L): H 8.249 8.249 8.768 -0.519 RESID 119 (Q): CA 57.033 57.033 54.589 2.445 RESID 120 (L): N 129.555 129.555 125.229 4.326 RESID 120 (L): HA 4.252 4.252 4.467 -0.215 RESID 120 (L): C 176.783 176.783 177.285 -0.502 RESID 120 (L): CA 54.391 54.391 55.560 -1.169 RESID 120 (L): CB 42.611 42.611 42.816 -0.206 RESID 120 (L): H 8.887 8.887 8.420 0.467 RESID 121 (R): N 122.844 122.844 124.069 -1.225 RESID 121 (R): HA 3.447 3.447 4.751 -1.304 RESID 121 (R): C 175.707 175.707 175.066 0.641 RESID 121 (R): CA 55.792 55.792 54.845 0.947 RESID 121 (R): CB 29.488 29.488 31.795 -2.307 RESID 121 (R): H 8.189 8.189 8.562 -0.373 RESID 122 (D): N 121.253 121.253 120.233 1.020 RESID 122 (D): HA 4.420 4.420 4.821 -0.401 RESID 122 (D): CA 53.749 53.749 53.383 0.366 RESID 122 (D): CB 41.493 41.493 42.885 -1.391 RESID 122 (D): H 7.347 7.347 8.499 -1.152 RESID 123 (A): N 124.178 124.178 125.839 -1.661 RESID 123 (A): HA 4.295 4.295 4.279 0.016 RESID 123 (A): C 177.581 177.581 177.286 0.295 RESID 123 (A): CA 52.257 52.257 52.174 0.083 RESID 123 (A): CB 19.436 19.436 19.319 0.117 RESID 123 (A): H 8.132 8.132 8.278 -0.146 RESID 124 (T): N 115.749 115.749 119.915 -4.166 RESID 124 (T): HA 4.458 4.458 4.543 -0.085 RESID 124 (T): C 173.228 173.228 172.679 0.549 RESID 124 (T): CA 60.060 60.060 60.128 -0.068 RESID 124 (T): CB 69.431 69.431 68.809 0.621 RESID 124 (T): H 8.215 8.215 7.998 0.217 RESID 128 (A): HA 4.232 4.232 3.993 0.239 RESID 128 (A): C 177.493 177.493 176.886 0.607 RESID 128 (A): CA 52.299 52.299 52.725 -0.426 RESID 128 (A): CB 19.270 19.270 17.250 2.020 RESID 129 (I): N 119.862 119.862 115.980 3.882 RESID 129 (I): HA 4.064 4.064 4.058 0.006 RESID 129 (I): C 176.394 176.394 175.910 0.484 RESID 129 (I): CA 61.118 61.118 61.446 -0.328 RESID 129 (I): CB 38.250 38.250 38.553 -0.303 RESID 129 (I): H 8.082 8.082 7.900 0.182 RESID 130 (V): N 123.792 123.792 123.196 0.596 RESID 130 (V): HA 4.074 4.074 4.110 -0.036 RESID 130 (V): C 175.993 175.993 176.110 -0.117 RESID 130 (V): CA 62.289 62.289 62.512 -0.223 RESID 130 (V): CB 32.667 32.667 32.428 0.238 RESID 130 (V): H 8.131 8.131 8.229 -0.098 RESID 136 (A): HA 4.167 4.167 4.267 -0.100 RESID 136 (A): CA 54.496 54.496 54.562 -0.066 RESID 136 (A): CB 18.948 18.948 18.943 0.005 RESID 137 (L): N 119.739 119.739 118.316 1.423 RESID 137 (L): CB 41.563 41.563 40.633 0.930 RESID 137 (L): H 8.370 8.370 8.518 -0.147 RESID 139 (S): HA 4.585 4.585 4.450 0.135 RESID 139 (S): C 172.668 172.668 174.977 -2.309 RESID 139 (S): CA 58.298 58.298 60.132 -1.834 RESID 139 (S): CB 64.540 64.540 64.050 0.490 RESID 140 (S): N 112.587 112.587 115.928 -3.341 RESID 140 (S): HA 5.345 5.345 4.584 0.761 RESID 140 (S): C 174.766 174.766 173.863 0.903 RESID 140 (S): CA 55.766 55.766 59.227 -3.461 RESID 140 (S): CB 66.394 66.394 64.072 2.322 RESID 140 (S): H 7.456 7.456 7.789 -0.333 RESID 141 (H): N 121.856 121.856 121.847 0.009 RESID 141 (H): HA 4.506 4.506 4.608 -0.102 RESID 141 (H): C 175.640 175.640 175.004 0.636 RESID 141 (H): CA 60.274 60.274 57.769 2.505 RESID 141 (H): CB 32.429 32.429 31.349 1.080 RESID 141 (H): H 7.473 7.473 8.740 -1.267 RESID 142 (C): N 110.991 110.991 116.437 -5.446 RESID 142 (C): HA 5.275 5.275 4.322 0.953 RESID 142 (C): C 174.362 174.362 172.423 1.939 RESID 142 (C): CA 56.113 56.113 57.665 -1.552 RESID 142 (C): CB 31.385 31.385 29.991 1.394 RESID 142 (C): H 7.804 7.804 7.382 0.422 RESID 143 (R): N 123.094 123.094 122.182 0.912 RESID 143 (R): HA 5.174 5.174 5.007 0.167 RESID 143 (R): C 174.735 174.735 175.056 -0.321 RESID 143 (R): CA 54.391 54.391 54.744 -0.353 RESID 143 (R): CB 33.087 33.087 34.895 -1.808 RESID 143 (R): H 8.869 8.869 8.033 0.836 RESID 144 (V): N 124.468 124.468 122.340 2.128 RESID 144 (V): HA 4.859 4.859 4.246 0.613 RESID 144 (V): C 175.013 175.013 173.843 1.170 RESID 144 (V): CA 59.762 59.762 61.777 -2.015 RESID 144 (V): CB 34.531 34.531 32.983 1.548 RESID 144 (V): H 8.834 8.834 8.153 0.681 RESID 145 (L): N 125.706 125.706 129.993 -4.287 RESID 145 (L): HA 4.679 4.679 4.805 -0.126 RESID 145 (L): C 173.219 173.219 175.372 -2.153 RESID 145 (L): CA 52.957 52.957 53.504 -0.547 RESID 145 (L): CB 42.374 42.374 43.110 -0.736 RESID 145 (L): H 7.606 7.606 8.262 -0.656 RESID 146 (L): N 128.106 128.106 121.498 6.608 RESID 146 (L): HA 4.516 4.516 4.968 -0.452 RESID 146 (L): C 172.850 172.850 175.676 -2.826 RESID 146 (L): CA 53.971 53.971 54.184 -0.213 RESID 146 (L): CB 40.883 40.883 41.205 -0.322 RESID 146 (L): H 8.387 8.387 8.047 0.340 RESID 147 (I): N 127.527 127.527 115.517 12.010 RESID 147 (I): HA 3.020 3.020 4.655 -1.635 RESID 147 (I): C 172.132 172.132 174.958 -2.826 RESID 147 (I): CA 63.327 63.327 58.769 4.558 RESID 147 (I): CB 35.498 35.498 41.089 -5.591 RESID 147 (I): H 8.814 8.814 7.348 1.466 RESID 148 (T): N 118.762 118.762 111.890 6.872 RESID 148 (T): C 174.584 174.584 174.206 0.378 RESID 148 (T): CA 58.211 58.211 58.617 -0.406 RESID 148 (T): CB 69.535 69.535 70.194 -0.658 RESID 148 (T): H 6.912 6.912 8.226 -1.314 RESID 149 (P): HA 4.208 4.208 4.406 -0.198 RESID 149 (P): C 179.695 179.695 178.301 1.394 RESID 149 (P): CA 66.025 66.025 64.880 1.145 RESID 149 (P): CB 31.559 31.559 31.672 -0.113 RESID 150 (G): N 105.134 105.134 105.997 -0.863 RESID 150 (G): C 176.935 176.935 175.715 1.220 RESID 150 (G): CA 46.918 46.918 45.501 1.417 RESID 150 (G): H 8.405 8.405 7.822 0.583 RESID 151 (F): N 124.888 124.888 120.310 4.578 RESID 151 (F): HA 4.240 4.240 4.413 -0.173 RESID 151 (F): C 176.815 176.815 177.840 -1.025 RESID 151 (F): CA 61.221 61.221 59.939 1.282 RESID 151 (F): CB 40.348 40.348 39.652 0.696 RESID 151 (F): H 8.308 8.308 8.312 -0.004 RESID 152 (L): N 112.498 112.498 117.909 -5.411 RESID 152 (L): HA 4.011 4.011 4.320 -0.309 RESID 152 (L): C 177.698 177.698 176.673 1.025 RESID 152 (L): CA 56.477 56.477 56.103 0.374 RESID 152 (L): CB 41.368 41.368 41.660 -0.291 RESID 152 (L): H 7.641 7.641 7.867 -0.226 RESID 153 (Q): N 114.736 114.736 115.810 -1.074 RESID 153 (Q): HA 4.322 4.322 4.121 0.201 RESID 153 (Q): C 174.854 174.854 176.473 -1.619 RESID 153 (Q): CA 55.196 55.196 56.953 -1.757 RESID 153 (Q): CB 29.661 29.661 28.474 1.187 RESID 153 (Q): H 7.250 7.250 7.823 -0.573 RESID 154 (D): N 123.331 123.331 122.153 1.178 RESID 154 (D): HA 5.113 5.113 4.854 0.259 RESID 154 (D): C 174.343 174.343 176.374 -2.031 RESID 154 (D): CA 50.752 50.752 53.395 -2.643 RESID 154 (D): CB 43.223 43.223 41.578 1.645 RESID 154 (D): H 7.402 7.402 7.492 -0.090 RESID 155 (P): HA 4.105 4.105 4.527 -0.422 RESID 155 (P): C 179.251 179.251 178.639 0.612 RESID 155 (P): CA 65.219 65.219 65.725 -0.506 RESID 155 (P): CB 32.301 32.301 32.107 0.194 RESID 156 (W): N 120.289 120.289 121.690 -1.401 RESID 156 (W): HA 4.238 4.238 4.368 -0.130 RESID 156 (W): C 178.474 178.474 178.001 0.473 RESID 156 (W): CA 62.196 62.196 61.652 0.544 RESID 156 (W): CB 28.856 28.856 28.955 -0.099 RESID 156 (W): H 8.264 8.264 8.331 -0.067 RESID 157 (C): N 120.377 120.377 118.248 2.129 RESID 157 (C): HA 5.470 5.470 4.037 1.433 RESID 157 (C): C 176.357 176.357 177.016 -0.659 RESID 157 (C): CA 63.840 63.840 62.920 0.920 RESID 157 (C): CB 25.771 25.771 27.380 -1.609 RESID 157 (C): H 7.722 7.722 8.459 -0.737 RESID 158 (K): N 118.119 118.119 121.213 -3.094 RESID 158 (K): HA 3.566 3.566 4.022 -0.456 RESID 158 (K): C 178.199 178.199 177.579 0.620 RESID 158 (K): CA 60.366 60.366 58.515 1.851 RESID 158 (K): CB 31.575 31.575 31.570 0.006 RESID 158 (K): H 8.218 8.218 7.759 0.459 RESID 159 (Y): N 119.640 119.640 116.566 3.074 RESID 159 (Y): HA 4.029 4.029 4.182 -0.153 RESID 159 (Y): C 177.653 177.653 177.670 -0.017 RESID 159 (Y): CA 61.453 61.453 61.305 0.148 RESID 159 (Y): CB 37.566 37.566 38.522 -0.956 RESID 159 (Y): H 7.653 7.653 8.208 -0.555 RESID 160 (Q): N 117.679 117.679 116.505 1.174 RESID 160 (Q): HA 3.365 3.365 4.030 -0.665 RESID 160 (Q): C 179.001 179.001 177.880 1.121 RESID 160 (Q): CA 57.662 57.662 57.243 0.419 RESID 160 (Q): CB 27.700 27.700 29.319 -1.619 RESID 160 (Q): H 7.681 7.681 7.935 -0.254 RESID 161 (M): N 118.199 118.199 117.826 0.373 RESID 161 (M): HA 3.694 3.694 4.420 -0.726 RESID 161 (M): C 176.401 176.401 177.515 -1.114 RESID 161 (M): CA 59.216 59.216 57.620 1.597 RESID 161 (M): CB 33.409 33.409 32.217 1.192 RESID 161 (M): H 8.180 8.180 8.332 -0.152 RESID 162 (L): N 118.957 118.957 118.401 0.556 RESID 162 (L): HA 3.837 3.837 3.901 -0.064 RESID 162 (L): C 180.283 180.283 177.760 2.523 RESID 162 (L): CA 57.917 57.917 57.490 0.427 RESID 162 (L): CB 40.995 40.995 41.110 -0.115 RESID 162 (L): H 8.075 8.075 7.246 0.829 RESID 163 (Q): N 118.336 118.336 117.763 0.573 RESID 163 (Q): HA 3.705 3.705 4.111 -0.406 RESID 163 (Q): C 177.777 177.777 177.606 0.171 RESID 163 (Q): CA 58.413 58.413 58.229 0.184 RESID 163 (Q): CB 28.600 28.600 28.235 0.365 RESID 163 (Q): H 7.942 7.942 7.797 0.145 RESID 164 (A): N 119.959 119.959 120.947 -0.988 RESID 164 (A): HA 4.042 4.042 4.314 -0.272 RESID 164 (A): C 179.262 179.262 178.618 0.644 RESID 164 (A): CA 53.989 53.989 53.517 0.472 RESID 164 (A): CB 18.630 18.630 18.893 -0.263 RESID 164 (A): H 7.799 7.799 7.885 -0.086 RESID 165 (L): N 114.998 114.998 117.701 -2.703 RESID 165 (L): HA 4.236 4.236 4.199 0.037 RESID 165 (L): C 177.607 177.607 177.904 -0.297 RESID 165 (L): CA 55.779 55.779 57.100 -1.321 RESID 165 (L): CB 41.445 41.445 42.868 -1.423 RESID 165 (L): H 7.845 7.845 7.389 0.456 RESID 166 (T): N 111.635 111.635 107.986 3.649 RESID 166 (T): HA 4.257 4.257 4.454 -0.197 RESID 166 (T): C 174.392 174.392 176.013 -1.621 RESID 166 (T): CA 62.567 62.567 62.805 -0.238 RESID 166 (T): CB 69.866 69.866 71.457 -1.591 RESID 166 (T): H 7.411 7.411 7.769 -0.357 RESID 167 (E): N 122.576 122.576 124.156 -1.580 RESID 167 (E): HA 4.154 4.154 4.313 -0.159 RESID 167 (E): C 175.948 175.948 174.987 0.961 RESID 167 (E): CA 56.784 56.784 55.972 0.812 RESID 167 (E): CB 30.233 30.233 28.542 1.691 RESID 167 (E): H 7.887 7.887 8.048 -0.161 RESID 168 (A): N 125.918 125.918 123.332 2.586 RESID 168 (A): HA 4.504 4.504 4.816 -0.312 RESID 168 (A): C 175.126 175.126 176.165 -1.039 RESID 168 (A): CA 51.062 51.062 49.321 1.742 RESID 168 (A): CB 18.100 18.100 19.443 -1.343 RESID 168 (A): H 8.298 8.298 7.998 0.300 RESID 170 (G): CA 45.244 45.244 45.408 -0.164 RESID 171 (A): N 123.789 123.789 125.784 -1.995 RESID 171 (A): HA 4.321 4.321 4.312 0.009 RESID 171 (A): C 177.454 177.454 176.774 0.680 RESID 171 (A): CA 52.252 52.252 52.749 -0.497 RESID 171 (A): CB 19.509 19.509 19.793 -0.284 RESID 171 (A): H 7.976 7.976 7.867 0.109 RESID 172 (E): N 120.476 120.476 117.655 2.821 RESID 172 (E): HA 4.295 4.295 4.422 -0.127 RESID 172 (E): C 176.722 176.722 175.869 0.853 RESID 172 (E): CA 57.023 57.023 54.838 2.185 RESID 172 (E): CB 30.245 30.245 31.063 -0.818 RESID 172 (E): H 8.496 8.496 7.980 0.516 RESID 173 (G): N 110.561 110.561 111.046 -0.485 RESID 173 (G): C 173.221 173.221 174.155 -0.934 RESID 173 (G): CA 45.197 45.197 44.638 0.559 RESID 173 (G): H 8.224 8.224 8.182 0.042 RESID 174 (C): N 116.706 116.706 121.689 -4.983 RESID 174 (C): HA 4.447 4.447 4.783 -0.336 RESID 174 (C): C 173.522 173.522 174.492 -0.970 RESID 174 (C): CA 58.884 58.884 56.980 1.904 RESID 174 (C): CB 28.608 28.608 28.121 0.487 RESID 174 (C): H 7.611 7.611 7.960 -0.349 RESID 175 (T): N 123.215 123.215 120.288 2.927 RESID 175 (T): HA 4.921 4.921 4.500 0.421 RESID 175 (T): C 173.513 173.513 173.944 -0.431 RESID 175 (T): CA 62.024 62.024 61.386 0.638 RESID 175 (T): CB 69.021 69.021 69.752 -0.731 RESID 175 (T): H 8.584 8.584 8.444 0.140 RESID 176 (I): N 127.792 127.792 115.127 12.665 RESID 176 (I): HA 4.448 4.448 4.625 -0.177 RESID 176 (I): C 172.845 172.845 173.469 -0.624 RESID 176 (I): CA 58.292 58.292 57.236 1.056 RESID 176 (I): CB 41.048 41.048 39.784 1.264 RESID 176 (I): H 9.262 9.262 7.926 1.336 RESID 177 (P): HA 4.563 4.563 4.656 -0.093 RESID 177 (P): C 173.505 173.505 175.298 -1.793 RESID 177 (P): CA 61.567 61.567 62.771 -1.204 RESID 177 (P): CB 31.603 31.603 32.032 -0.430 RESID 178 (L): N 129.143 129.143 125.758 3.385 RESID 178 (L): HA 4.905 4.905 4.636 0.269 RESID 178 (L): C 173.590 173.590 175.196 -1.606 RESID 178 (L): CA 53.464 53.464 53.481 -0.017 RESID 178 (L): CB 43.936 43.936 43.286 0.650 RESID 178 (L): H 8.946 8.946 8.541 0.405 RESID 179 (L): N 127.853 127.853 126.608 1.245 RESID 179 (L): HA 4.721 4.721 4.948 -0.227 RESID 179 (L): C 176.082 176.082 176.067 0.015 RESID 179 (L): CA 53.465 53.465 53.087 0.378 RESID 179 (L): CB 40.973 40.973 45.040 -4.067 RESID 179 (L): H 8.664 8.664 7.691 0.973 RESID 180 (S): N 118.766 118.766 115.794 2.972 RESID 180 (S): C 173.905 173.905 175.100 -1.195 RESID 180 (S): CA 56.727 56.727 57.416 -0.689 RESID 180 (S): CB 64.086 64.086 64.412 -0.326 RESID 180 (S): H 8.430 8.430 8.591 -0.161 RESID 181 (G): C 173.975 173.975 173.806 0.169 RESID 181 (G): CA 46.084 46.084 44.931 1.153 RESID 182 (L): N 118.541 118.541 124.231 -5.690 RESID 182 (L): HA 4.531 4.531 4.519 0.012 RESID 182 (L): C 176.673 176.673 176.248 0.425 RESID 182 (L): CA 53.432 53.432 54.886 -1.454 RESID 182 (L): CB 45.065 45.065 43.041 2.024 RESID 182 (L): H 7.555 7.555 8.096 -0.541 RESID 185 (A): HA 3.977 3.977 4.409 -0.432 RESID 185 (A): C 177.699 177.699 176.799 0.900 RESID 185 (A): CA 53.599 53.599 52.401 1.198 RESID 185 (A): CB 18.299 18.299 17.418 0.881 RESID 186 (A): N 119.520 119.520 122.391 -2.871 RESID 186 (A): HA 4.305 4.305 4.412 -0.107 RESID 186 (A): C 176.907 176.907 176.833 0.074 RESID 186 (A): CA 51.046 51.046 52.118 -1.072 RESID 186 (A): CB 19.892 19.892 19.168 0.724 RESID 186 (A): H 7.671 7.671 7.681 -0.010 RESID 187 (Y): N 120.874 120.874 119.926 0.948 RESID 187 (Y): HA 4.247 4.247 4.512 -0.265 RESID 187 (Y): C 174.557 174.557 174.591 -0.034 RESID 187 (Y): CA 54.891 54.891 55.493 -0.602 RESID 187 (Y): CB 35.746 35.746 38.301 -2.555 RESID 187 (Y): H 7.379 7.379 7.901 -0.522 RESID 189 (P): HA 4.131 4.131 4.322 -0.191 RESID 189 (P): C 178.528 178.528 178.607 -0.079 RESID 189 (P): CA 64.545 64.545 64.769 -0.224 RESID 189 (P): CB 31.717 31.717 32.284 -0.567 RESID 190 (E): N 118.023 118.023 119.149 -1.126 RESID 190 (E): HA 3.882 3.882 4.091 -0.209 RESID 190 (E): C 177.232 177.232 178.298 -1.066 RESID 190 (E): CA 59.673 59.673 58.529 1.144 RESID 190 (E): CB 28.524 28.524 29.546 -1.022 RESID 190 (E): H 9.758 9.758 8.589 1.169 RESID 191 (L): N 115.896 115.896 119.316 -3.420 RESID 191 (L): HA 4.100 4.100 4.377 -0.277 RESID 191 (L): CA 55.026 55.026 54.254 0.772 RESID 191 (L): CB 41.311 41.311 40.675 0.636 RESID 191 (L): H 7.354 7.354 7.981 -0.627 RESID 197 (V): CB 27.462 27.462 31.811 -4.349 RESID 198 (D): HA 4.646 4.646 4.565 0.081 RESID 198 (D): C 176.459 176.459 176.888 -0.429 RESID 198 (D): CA 53.739 53.739 56.070 -2.331 RESID 198 (D): CB 41.627 41.627 41.847 -0.220 RESID 199 (G): N 115.611 115.611 108.563 7.048 RESID 199 (G): C 174.025 174.025 173.481 0.544 RESID 199 (G): CA 46.239 46.239 44.657 1.582 RESID 199 (G): H 8.716 8.716 8.677 0.039 RESID 200 (R): N 118.896 118.896 120.622 -1.726 RESID 200 (R): C 176.960 176.960 176.543 0.417 RESID 200 (R): CA 56.513 56.513 55.666 0.847 RESID 200 (R): CB 30.551 30.551 31.646 -1.095 RESID 200 (R): H 7.932 7.932 7.987 -0.055 RESID 203 (D): HA 5.018 5.018 4.776 0.242 RESID 203 (D): C 178.018 178.018 177.273 0.745 RESID 203 (D): CA 52.661 52.661 54.395 -1.734 RESID 203 (D): CB 40.582 40.582 42.974 -2.392 RESID 204 (G): N 108.943 108.943 107.688 1.255 RESID 204 (G): C 174.311 174.311 175.596 -1.285 RESID 204 (G): CA 46.221 46.221 45.279 0.942 RESID 204 (G): H 7.933 7.933 8.300 -0.367 RESID 205 (G): N 103.691 103.691 107.664 -3.973 RESID 205 (G): C 174.783 174.783 174.481 0.302 RESID 205 (G): CA 44.981 44.981 46.318 -1.337 RESID 205 (G): H 7.590 7.590 8.253 -0.663 RESID 206 (F): N 120.850 120.850 120.195 0.655 RESID 206 (F): C 177.316 177.316 177.144 0.172 RESID 206 (F): CA 59.111 59.111 59.829 -0.718 RESID 206 (F): CB 34.454 34.454 39.631 -5.177 RESID 206 (F): H 7.433 7.433 7.727 -0.294 RESID 207 (R): HA 4.271 4.271 3.766 0.505 RESID 207 (R): CA 60.279 60.279 58.236 2.043 RESID 207 (R): CB 29.384 29.384 29.573 -0.189 RESID 208 (Q): N 118.275 118.275 118.651 -0.376 RESID 208 (Q): HA 4.036 4.036 4.050 -0.014 RESID 208 (Q): C 180.004 180.004 177.605 2.399 RESID 208 (Q): CA 59.330 59.330 58.393 0.937 RESID 208 (Q): CB 29.516 29.516 28.225 1.291 RESID 208 (Q): H 8.320 8.320 8.233 0.087 RESID 209 (V): N 121.258 121.258 119.334 1.924 RESID 209 (V): HA 3.528 3.528 3.599 -0.071 RESID 209 (V): C 176.536 176.536 176.971 -0.435 RESID 209 (V): CA 67.469 67.469 65.400 2.068 RESID 209 (V): CB 31.019 31.019 31.482 -0.463 RESID 209 (V): H 8.269 8.269 7.338 0.931 RESID 210 (K): N 120.470 120.470 117.830 2.640 RESID 210 (K): HA 3.503 3.503 3.989 -0.486 RESID 210 (K): C 178.066 178.066 178.233 -0.167 RESID 210 (K): CA 61.018 61.018 59.384 1.634 RESID 210 (K): CB 32.018 32.018 31.905 0.113 RESID 210 (K): H 8.227 8.227 7.928 0.299 RESID 211 (E): N 117.072 117.072 119.936 -2.864 RESID 211 (E): HA 3.892 3.892 4.043 -0.151 RESID 211 (E): C 178.952 178.952 178.685 0.267 RESID 211 (E): CA 59.375 59.375 58.719 0.656 RESID 211 (E): CB 29.266 29.266 29.131 0.135 RESID 211 (E): H 8.661 8.661 7.705 0.956 RESID 212 (A): N 123.215 123.215 120.653 2.562 RESID 212 (A): HA 4.007 4.007 4.183 -0.176 RESID 212 (A): C 180.717 180.717 178.472 2.245 RESID 212 (A): CA 55.289 55.289 54.581 0.708 RESID 212 (A): CB 18.026 18.026 18.843 -0.817 RESID 212 (A): H 8.037 8.037 7.342 0.695 RESID 213 (V): N 121.109 121.109 116.534 4.575 RESID 213 (V): HA 3.755 3.755 4.043 -0.288 RESID 213 (V): C 178.113 178.113 177.490 0.623 RESID 213 (V): CA 65.937 65.937 63.336 2.601 RESID 213 (V): CB 31.543 31.543 32.495 -0.952 RESID 213 (V): H 8.302 8.302 7.134 1.168 RESID 214 (M): N 117.106 117.106 120.169 -3.063 RESID 214 (M): HA 4.050 4.050 4.267 -0.217 RESID 214 (M): C 179.115 179.115 178.209 0.906 RESID 214 (M): CA 58.016 58.016 58.358 -0.342 RESID 214 (M): CB 30.286 30.286 31.824 -1.538 RESID 214 (M): H 8.374 8.374 7.965 0.409 RESID 215 (R): N 119.366 119.366 118.213 1.153 RESID 215 (R): HA 3.925 3.925 4.026 -0.101 RESID 215 (R): C 178.995 178.995 178.507 0.488 RESID 215 (R): CA 59.685 59.685 58.224 1.461 RESID 215 (R): CB 29.673 29.673 28.779 0.894 RESID 215 (R): H 8.214 8.214 8.012 0.202 RESID 216 (Y): N 119.622 119.622 120.882 -1.260 RESID 216 (Y): HA 4.113 4.113 4.366 -0.253 RESID 216 (Y): C 179.316 179.316 176.865 2.451 RESID 216 (Y): CA 62.067 62.067 60.512 1.555 RESID 216 (Y): CB 38.004 38.004 38.338 -0.334 RESID 216 (Y): H 7.561 7.561 7.644 -0.083 RESID 217 (L): N 119.966 119.966 119.721 0.245 RESID 217 (L): HA 3.486 3.486 3.510 -0.024 RESID 217 (L): C 179.705 179.705 178.853 0.852 RESID 217 (L): CA 57.590 57.590 57.389 0.201 RESID 217 (L): CB 40.983 40.983 41.342 -0.358 RESID 217 (L): H 8.656 8.656 7.878 0.778 RESID 218 (Q): N 117.026 117.026 117.927 -0.901 RESID 218 (Q): HA 3.985 3.985 3.918 0.067 RESID 218 (Q): C 177.092 177.092 178.378 -1.286 RESID 218 (Q): CA 57.702 57.702 58.098 -0.396 RESID 218 (Q): CB 28.273 28.273 27.678 0.595 RESID 218 (Q): H 7.808 7.808 7.529 0.279 RESID 219 (T): N 109.130 109.130 113.631 -4.501 RESID 219 (T): HA 4.180 4.180 4.105 0.075 RESID 219 (T): C 174.675 174.675 175.182 -0.507 RESID 219 (T): CA 62.634 62.634 64.326 -1.692 RESID 219 (T): CB 69.779 69.779 68.659 1.120 RESID 219 (T): H 7.553 7.553 7.567 -0.014 RESID 220 (L): N 121.510 121.510 122.349 -0.839 RESID 220 (L): HA 4.133 4.133 4.505 -0.372 RESID 220 (L): C 176.562 176.562 175.769 0.793 RESID 220 (L): CA 54.529 54.529 54.440 0.089 RESID 220 (L): CB 41.418 41.418 40.699 0.719 RESID 220 (L): H 6.886 6.886 7.855 -0.969 N HA C CA CB H RESID 83 (S): -3.736 -0.085 -1.154 0.539 0.211 -0.900 RESID 84 (K): -1.897 ----- -0.065 -1.042 1.092 -0.650 RESID 85 (D): 1.469 ----- ----- ----- ----- -0.130 RESID 86 (Y): -5.205 -0.211 ----- -0.431 0.653 0.393 RESID 87 (D): -3.619 0.087 0.923 2.116 0.102 0.045 RESID 88 (V): -1.297 -0.108 -1.362 -0.281 0.294 0.586 RESID 89 (C): 1.120 -0.193 2.159 -0.115 -1.074 -0.029 RESID 90 (V): 2.640 0.042 -0.284 1.663 -0.610 0.897 RESID 91 (C): 1.006 0.123 -0.587 -0.200 0.417 0.743 RESID 92 (H): 2.384 0.597 -0.042 -0.376 2.655 0.388 RESID 93 (S): 4.533 ----- ----- 0.801 0.688 1.930 RESID 94 (E): ----- 0.013 0.150 1.538 0.323 ----- RESID 95 (E): -2.454 0.040 0.302 -0.193 1.303 0.174 RESID 96 (D): -0.148 0.167 -2.279 0.023 1.714 -0.122 RESID 97 (L): 0.490 -0.929 -0.740 0.531 0.553 -0.507 RESID 98 (V): -1.440 -0.295 -0.228 1.781 0.274 0.234 RESID 99 (A): -0.820 -0.007 0.276 -0.274 0.052 -0.122 RESID 100 (A): -1.306 0.513 -0.185 0.160 0.947 -0.158 RESID 101 (Q): 1.279 -0.226 1.733 -0.175 -0.364 0.671 RESID 102 (D): 1.831 -0.018 0.780 0.415 -1.204 1.325 RESID 103 (L): 3.792 -1.000 -1.109 0.042 -1.838 0.338 RESID 104 (V): 1.132 -0.555 -0.111 2.651 -0.629 0.162 RESID 105 (S): -1.649 0.137 0.924 0.080 -0.228 0.615 RESID 106 (Y): 3.572 -0.092 0.222 -0.995 0.776 0.927 RESID 107 (L): 0.502 -0.446 -0.023 1.335 0.187 0.870 RESID 108 (E): 1.423 0.442 0.258 -0.088 0.369 0.269 RESID 109 (G): -1.784 ----- 1.167 0.563 ----- 0.167 RESID 111 (T): ----- -0.117 ----- 0.191 0.477 ----- RESID 112 (A): ----- 0.055 -1.290 -0.467 0.014 ----- RESID 113 (S): 2.475 -0.002 0.451 -0.323 0.327 0.304 RESID 114 (L): -1.393 -0.289 0.415 -0.570 -0.235 -0.722 RESID 115 (R): 1.024 0.299 2.039 -0.350 -2.295 1.274 RESID 116 (A): 5.704 1.130 -2.168 -0.438 3.260 1.625 RESID 117 (F): -2.140 -0.239 -1.553 -0.392 0.413 -0.331 RESID 118 (L): -2.956 ----- -1.879 -1.286 -1.841 -0.519 RESID 119 (Q): ----- ----- ----- 2.445 ----- ----- RESID 120 (L): 4.326 -0.215 -0.502 -1.169 -0.206 0.467 RESID 121 (R): -1.225 -1.304 0.641 0.947 -2.307 -0.373 RESID 122 (D): 1.020 -0.401 ----- 0.366 -1.391 -1.152 RESID 123 (A): -1.661 0.016 0.295 0.083 0.117 -0.146 RESID 124 (T): -4.166 -0.085 0.549 -0.068 0.621 0.217 RESID 128 (A): ----- 0.239 0.607 -0.426 2.020 ----- RESID 129 (I): 3.882 0.006 0.484 -0.328 -0.303 0.182 RESID 130 (V): 0.596 -0.036 -0.117 -0.223 0.238 -0.098 RESID 136 (A): ----- -0.100 ----- -0.066 0.005 ----- RESID 137 (L): 1.423 ----- ----- ----- 0.930 -0.147 RESID 139 (S): ----- 0.135 -2.309 -1.834 0.490 ----- RESID 140 (S): -3.341 0.761 0.903 -3.461 2.322 -0.333 RESID 141 (H): 0.009 -0.102 0.636 2.505 1.080 -1.267 RESID 142 (C): -5.446 0.953 1.939 -1.552 1.394 0.422 RESID 143 (R): 0.912 0.167 -0.321 -0.353 -1.808 0.836 RESID 144 (V): 2.128 0.613 1.170 -2.015 1.548 0.681 RESID 145 (L): -4.287 -0.126 -2.153 -0.547 -0.736 -0.656 RESID 146 (L): 6.608 -0.452 -2.826 -0.213 -0.322 0.340 RESID 147 (I): 12.010 -1.635 -2.826 4.558 -5.591 1.466 RESID 148 (T): 6.872 ----- 0.378 -0.406 -0.658 -1.314 RESID 149 (P): ----- -0.198 1.394 1.145 -0.113 ----- RESID 150 (G): -0.863 ----- 1.220 1.417 ----- 0.583 RESID 151 (F): 4.578 -0.173 -1.025 1.282 0.696 -0.004 RESID 152 (L): -5.411 -0.309 1.025 0.374 -0.291 -0.226 RESID 153 (Q): -1.074 0.201 -1.619 -1.757 1.187 -0.573 RESID 154 (D): 1.178 0.259 -2.031 -2.643 1.645 -0.090 RESID 155 (P): ----- -0.422 0.612 -0.506 0.194 ----- RESID 156 (W): -1.401 -0.130 0.473 0.544 -0.099 -0.067 RESID 157 (C): 2.129 1.433 -0.659 0.920 -1.609 -0.737 RESID 158 (K): -3.094 -0.456 0.620 1.851 0.006 0.459 RESID 159 (Y): 3.074 -0.153 -0.017 0.148 -0.956 -0.555 RESID 160 (Q): 1.174 -0.665 1.121 0.419 -1.619 -0.254 RESID 161 (M): 0.373 -0.726 -1.114 1.597 1.192 -0.152 RESID 162 (L): 0.556 -0.064 2.523 0.427 -0.115 0.829 RESID 163 (Q): 0.573 -0.406 0.171 0.184 0.365 0.145 RESID 164 (A): -0.988 -0.272 0.644 0.472 -0.263 -0.086 RESID 165 (L): -2.703 0.037 -0.297 -1.321 -1.423 0.456 RESID 166 (T): 3.649 -0.197 -1.621 -0.238 -1.591 -0.357 RESID 167 (E): -1.580 -0.159 0.961 0.812 1.691 -0.161 RESID 168 (A): 2.586 -0.312 -1.039 1.742 -1.343 0.300 RESID 170 (G): ----- ----- ----- -0.164 ----- ----- RESID 171 (A): -1.995 0.009 0.680 -0.497 -0.284 0.109 RESID 172 (E): 2.821 -0.127 0.853 2.185 -0.818 0.516 RESID 173 (G): -0.485 ----- -0.934 0.559 ----- 0.042 RESID 174 (C): -4.983 -0.336 -0.970 1.904 0.487 -0.349 RESID 175 (T): 2.927 0.421 -0.431 0.638 -0.731 0.140 RESID 176 (I): 12.665 -0.177 -0.624 1.056 1.264 1.336 RESID 177 (P): ----- -0.093 -1.793 -1.204 -0.430 ----- RESID 178 (L): 3.385 0.269 -1.606 -0.017 0.650 0.405 RESID 179 (L): 1.245 -0.227 0.015 0.378 -4.067 0.973 RESID 180 (S): 2.972 ----- -1.195 -0.689 -0.326 -0.161 RESID 181 (G): ----- ----- 0.169 1.153 ----- ----- RESID 182 (L): -5.690 0.012 0.425 -1.454 2.024 -0.541 RESID 185 (A): ----- -0.432 0.900 1.198 0.881 ----- RESID 186 (A): -2.871 -0.107 0.074 -1.072 0.724 -0.010 RESID 187 (Y): 0.948 -0.265 -0.034 -0.602 -2.555 -0.522 RESID 189 (P): ----- -0.191 -0.079 -0.224 -0.567 ----- RESID 190 (E): -1.126 -0.209 -1.066 1.144 -1.022 1.169 RESID 191 (L): -3.420 -0.277 ----- 0.772 0.636 -0.627 RESID 197 (V): ----- ----- ----- ----- -4.349 ----- RESID 198 (D): ----- 0.081 -0.429 -2.331 -0.220 ----- RESID 199 (G): 7.048 ----- 0.544 1.582 ----- 0.039 RESID 200 (R): -1.726 ----- 0.417 0.847 -1.095 -0.055 RESID 203 (D): ----- 0.242 0.745 -1.734 -2.392 ----- RESID 204 (G): 1.255 ----- -1.285 0.942 ----- -0.367 RESID 205 (G): -3.973 ----- 0.302 -1.337 ----- -0.663 RESID 206 (F): 0.655 ----- 0.172 -0.718 -5.177 -0.294 RESID 207 (R): ----- 0.505 ----- 2.043 -0.189 ----- RESID 208 (Q): -0.376 -0.014 2.399 0.937 1.291 0.087 RESID 209 (V): 1.924 -0.071 -0.435 2.068 -0.463 0.931 RESID 210 (K): 2.640 -0.486 -0.167 1.634 0.113 0.299 RESID 211 (E): -2.864 -0.151 0.267 0.656 0.135 0.956 RESID 212 (A): 2.562 -0.176 2.245 0.708 -0.817 0.695 RESID 213 (V): 4.575 -0.288 0.623 2.601 -0.952 1.168 RESID 214 (M): -3.063 -0.217 0.906 -0.342 -1.538 0.409 RESID 215 (R): 1.153 -0.101 0.488 1.461 0.894 0.202 RESID 216 (Y): -1.260 -0.253 2.451 1.555 -0.334 -0.083 RESID 217 (L): 0.245 -0.024 0.852 0.201 -0.358 0.778 RESID 218 (Q): -0.901 0.067 -1.286 -0.396 0.595 0.279 RESID 219 (T): -4.501 0.075 -0.507 -1.692 1.120 -0.014 RESID 220 (L): -0.839 -0.372 0.793 0.089 0.719 -0.969 DATA CS_STAT_INFO N RMS: 3.346 ppm Count: 99 Average Difference: -0.363 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 115 Average Difference: 0.072 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 106 Average Difference: 0.022 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 115 Average Difference: -0.216 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 108 Average Difference: 0.151 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 99 Average Difference: -0.144 +/- 0.633 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 5.040 -0.237 RESID 82 (W): C 175.458 175.458 175.534 -0.076 RESID 82 (W): CA 55.726 55.726 55.433 0.293 RESID 82 (W): CB 28.292 28.292 31.322 -3.030 RESID 83 (S): N 115.142 115.142 117.550 -2.408 RESID 83 (S): HA 4.341 4.341 4.576 -0.235 RESID 83 (S): C 173.515 173.515 174.796 -1.281 RESID 83 (S): CA 60.090 60.090 59.059 1.031 RESID 83 (S): CB 63.720 63.720 63.851 -0.131 RESID 83 (S): H 7.703 7.703 8.593 -0.890 RESID 84 (K): N 117.459 117.459 119.312 -1.853 RESID 84 (K): C 175.682 175.682 175.426 0.256 RESID 84 (K): CA 54.556 54.556 55.907 -1.351 RESID 84 (K): CB 35.909 35.909 34.449 1.460 RESID 84 (K): H 7.051 7.051 7.943 -0.892 RESID 85 (D): N 120.354 120.354 119.703 0.651 RESID 85 (D): H 8.430 8.430 8.589 -0.159 RESID 86 (Y): N 111.899 111.899 118.365 -6.466 RESID 86 (Y): HA 4.625 4.625 4.834 -0.209 RESID 86 (Y): CA 56.601 56.601 56.471 0.130 RESID 86 (Y): CB 41.643 41.643 41.535 0.108 RESID 86 (Y): H 7.789 7.789 7.493 0.296 RESID 87 (D): N 118.283 118.283 121.612 -3.329 RESID 87 (D): HA 5.108 5.108 4.864 0.244 RESID 87 (D): C 176.004 176.004 175.179 0.825 RESID 87 (D): CA 57.287 57.287 55.516 1.771 RESID 87 (D): CB 44.463 44.463 44.361 0.102 RESID 87 (D): H 9.478 9.478 9.376 0.102 RESID 88 (V): N 116.247 116.247 117.591 -1.344 RESID 88 (V): HA 4.794 4.794 4.755 0.039 RESID 88 (V): C 172.171 172.171 173.398 -1.227 RESID 88 (V): CA 60.265 60.265 60.730 -0.465 RESID 88 (V): CB 36.044 36.044 35.592 0.452 RESID 88 (V): H 8.396 8.396 7.760 0.636 RESID 89 (C): N 125.782 125.782 124.560 1.222 RESID 89 (C): HA 4.498 4.498 4.785 -0.287 RESID 89 (C): C 174.512 174.512 172.214 2.298 RESID 89 (C): CA 55.754 55.754 55.769 -0.015 RESID 89 (C): CB 28.721 28.721 30.335 -1.614 RESID 89 (C): H 8.214 8.214 8.188 0.026 RESID 90 (V): N 129.031 129.031 126.803 2.228 RESID 90 (V): HA 4.535 4.535 4.547 -0.012 RESID 90 (V): C 173.477 173.477 173.994 -0.517 RESID 90 (V): CA 61.937 61.937 59.824 2.113 RESID 90 (V): CB 32.952 32.952 33.697 -0.744 RESID 90 (V): H 8.779 8.779 7.853 0.926 RESID 91 (C): N 130.380 130.380 127.368 3.012 RESID 91 (C): HA 4.950 4.950 5.092 -0.142 RESID 91 (C): C 172.763 172.763 173.642 -0.879 RESID 91 (C): CA 58.151 58.151 56.687 1.464 RESID 91 (C): CB 28.404 28.404 28.502 -0.098 RESID 91 (C): H 9.138 9.138 8.190 0.948 RESID 92 (H): N 125.262 125.262 122.303 2.959 RESID 92 (H): HA 5.514 5.514 4.945 0.569 RESID 92 (H): C 173.125 173.125 173.324 -0.199 RESID 92 (H): CA 53.678 53.678 54.513 -0.834 RESID 92 (H): CB 34.880 34.880 31.078 3.803 RESID 92 (H): H 8.985 8.985 8.617 0.368 RESID 93 (S): N 118.636 118.636 115.064 3.572 RESID 93 (S): CA 58.312 58.312 57.586 0.727 RESID 93 (S): CB 64.958 64.958 63.992 0.966 RESID 93 (S): H 10.453 10.453 8.505 1.948 RESID 94 (E): HA 4.025 4.025 3.891 0.134 RESID 94 (E): C 178.683 178.683 177.876 0.807 RESID 94 (E): CA 60.451 60.451 58.745 1.706 RESID 94 (E): CB 29.496 29.496 29.295 0.201 RESID 95 (E): N 117.324 117.324 119.155 -1.831 RESID 95 (E): HA 4.230 4.230 4.141 0.089 RESID 95 (E): C 176.950 176.950 176.557 0.393 RESID 95 (E): CA 57.986 57.986 58.281 -0.295 RESID 95 (E): CB 30.724 30.724 28.625 2.099 RESID 95 (E): H 8.485 8.485 8.528 -0.043 RESID 96 (D): N 118.103 118.103 118.832 -0.729 RESID 96 (D): HA 5.171 5.171 4.999 0.172 RESID 96 (D): C 174.269 174.269 176.787 -2.518 RESID 96 (D): CA 53.375 53.375 53.650 -0.275 RESID 96 (D): CB 43.093 43.093 41.959 1.134 RESID 96 (D): H 7.511 7.511 7.517 -0.006 RESID 97 (L): N 120.251 120.251 120.114 0.137 RESID 97 (L): HA 3.484 3.484 4.356 -0.872 RESID 97 (L): C 176.892 176.892 177.825 -0.933 RESID 97 (L): CA 59.118 59.118 58.620 0.498 RESID 97 (L): CB 42.247 42.247 41.584 0.663 RESID 97 (L): H 7.115 7.115 7.280 -0.165 RESID 98 (V): N 117.053 117.053 118.598 -1.545 RESID 98 (V): HA 3.561 3.561 4.022 -0.461 RESID 98 (V): C 177.735 177.735 177.883 -0.148 RESID 98 (V): CA 67.042 67.042 65.578 1.464 RESID 98 (V): CB 30.891 30.891 30.907 -0.016 RESID 98 (V): H 8.289 8.289 7.901 0.388 RESID 99 (A): N 122.277 122.277 123.120 -0.843 RESID 99 (A): HA 4.212 4.212 3.988 0.224 RESID 99 (A): C 179.621 179.621 179.088 0.533 RESID 99 (A): CA 55.002 55.002 55.132 -0.130 RESID 99 (A): CB 18.320 18.320 17.831 0.489 RESID 99 (A): H 7.724 7.724 7.440 0.284 RESID 100 (A): N 119.565 119.565 120.787 -1.222 RESID 100 (A): HA 4.237 4.237 3.746 0.491 RESID 100 (A): C 179.256 179.256 179.384 -0.128 RESID 100 (A): CA 55.235 55.235 55.054 0.181 RESID 100 (A): CB 18.565 18.565 17.579 0.986 RESID 100 (A): H 8.033 8.033 8.124 -0.091 RESID 101 (Q): N 118.001 118.001 116.703 1.298 RESID 101 (Q): HA 3.770 3.770 3.942 -0.172 RESID 101 (Q): C 179.423 179.423 177.652 1.771 RESID 101 (Q): CA 58.715 58.715 58.707 0.008 RESID 101 (Q): CB 28.058 28.058 28.199 -0.141 RESID 101 (Q): H 8.662 8.662 7.958 0.704 RESID 102 (D): N 122.430 122.430 121.104 1.326 RESID 102 (D): HA 4.425 4.425 4.425 -0.000 RESID 102 (D): C 179.197 179.197 178.435 0.762 RESID 102 (D): CA 57.397 57.397 56.522 0.875 RESID 102 (D): CB 39.585 39.585 40.755 -1.170 RESID 102 (D): H 8.732 8.732 7.558 1.174 RESID 103 (L): N 124.170 124.170 121.094 3.076 RESID 103 (L): HA 3.303 3.303 4.258 -0.955 RESID 103 (L): C 178.120 178.120 178.784 -0.664 RESID 103 (L): CA 57.766 57.766 57.906 -0.140 RESID 103 (L): CB 39.593 39.593 42.150 -2.557 RESID 103 (L): H 8.131 8.131 7.597 0.534 RESID 104 (V): N 120.291 120.291 117.806 2.485 RESID 104 (V): HA 3.141 3.141 3.688 -0.547 RESID 104 (V): C 177.461 177.461 177.341 0.120 RESID 104 (V): CA 68.307 68.307 65.269 3.038 RESID 104 (V): CB 31.147 31.147 31.643 -0.496 RESID 104 (V): H 8.093 8.093 7.980 0.113 RESID 105 (S): N 114.019 114.019 114.191 -0.172 RESID 105 (S): HA 4.247 4.247 4.172 0.075 RESID 105 (S): C 177.401 177.401 175.571 1.830 RESID 105 (S): CA 61.824 61.824 60.742 1.082 RESID 105 (S): CB 62.704 62.704 62.838 -0.134 RESID 105 (S): H 8.473 8.473 7.736 0.737 RESID 106 (Y): N 123.457 123.457 119.240 4.217 RESID 106 (Y): HA 4.110 4.110 4.253 -0.143 RESID 106 (Y): C 178.447 178.447 178.335 0.112 RESID 106 (Y): CA 60.894 60.894 61.473 -0.579 RESID 106 (Y): CB 38.912 38.912 38.706 0.206 RESID 106 (Y): H 8.301 8.301 7.476 0.825 RESID 107 (L): N 119.240 119.240 118.016 1.224 RESID 107 (L): HA 3.705 3.705 4.185 -0.480 RESID 107 (L): C 179.123 179.123 178.869 0.254 RESID 107 (L): CA 57.949 57.949 57.797 0.152 RESID 107 (L): CB 40.696 40.696 41.393 -0.697 RESID 107 (L): H 8.547 8.547 7.630 0.917 RESID 108 (E): N 119.005 119.005 118.150 0.855 RESID 108 (E): HA 4.585 4.585 4.198 0.387 RESID 108 (E): C 178.348 178.348 177.493 0.855 RESID 108 (E): CA 58.654 58.654 57.809 0.845 RESID 108 (E): CB 30.190 30.190 29.912 0.278 RESID 108 (E): H 8.576 8.576 8.336 0.240 RESID 109 (G): N 105.353 105.353 107.387 -2.034 RESID 109 (G): C 174.390 174.390 173.272 1.118 RESID 109 (G): CA 45.229 45.229 44.758 0.471 RESID 109 (G): H 7.726 7.726 7.508 0.218 RESID 111 (T): HA 4.114 4.114 4.483 -0.369 RESID 111 (T): CA 64.024 64.024 62.894 1.130 RESID 111 (T): CB 68.900 68.900 68.601 0.299 RESID 112 (A): HA 4.294 4.294 4.197 0.097 RESID 112 (A): C 176.614 176.614 177.029 -0.415 RESID 112 (A): CA 52.678 52.678 52.353 0.325 RESID 112 (A): CB 18.862 18.862 18.973 -0.111 RESID 113 (S): N 113.402 113.402 110.898 2.504 RESID 113 (S): HA 4.073 4.073 4.100 -0.027 RESID 113 (S): C 174.486 174.486 173.310 1.176 RESID 113 (S): CA 58.596 58.596 59.003 -0.407 RESID 113 (S): CB 62.203 62.203 61.312 0.891 RESID 113 (S): H 8.107 8.107 8.339 -0.232 RESID 114 (L): N 119.004 119.004 120.586 -1.582 RESID 114 (L): HA 4.115 4.115 4.733 -0.618 RESID 114 (L): C 175.657 175.657 175.454 0.203 RESID 114 (L): CA 54.419 54.419 54.164 0.255 RESID 114 (L): CB 43.183 43.183 44.430 -1.247 RESID 114 (L): H 7.184 7.184 8.168 -0.984 RESID 115 (R): N 122.105 122.105 121.213 0.892 RESID 115 (R): HA 4.898 4.898 4.693 0.205 RESID 115 (R): C 176.534 176.534 174.780 1.754 RESID 115 (R): CA 54.453 54.453 55.003 -0.550 RESID 115 (R): CB 29.988 29.988 31.803 -1.815 RESID 115 (R): H 9.724 9.724 8.784 0.940 RESID 116 (A): N 131.894 131.894 126.826 5.068 RESID 116 (A): HA 6.227 6.227 4.977 1.250 RESID 116 (A): C 174.376 174.376 176.657 -2.281 RESID 116 (A): CA 50.044 50.044 50.743 -0.699 RESID 116 (A): CB 24.421 24.421 20.591 3.830 RESID 116 (A): H 9.955 9.955 8.433 1.522 RESID 117 (F): N 116.116 116.116 119.677 -3.561 RESID 117 (F): HA 4.766 4.766 5.005 -0.239 RESID 117 (F): C 172.358 172.358 174.338 -1.980 RESID 117 (F): CA 55.508 55.508 55.558 -0.050 RESID 117 (F): CB 41.139 41.139 40.899 0.240 RESID 117 (F): H 8.078 8.078 8.521 -0.443 RESID 118 (L): N 120.827 120.827 121.034 -0.207 RESID 118 (L): C 175.450 175.450 176.801 -1.351 RESID 118 (L): CA 53.237 53.237 54.730 -1.492 RESID 118 (L): CB 40.511 40.511 42.524 -2.013 RESID 118 (L): H 8.249 8.249 8.615 -0.366 RESID 119 (Q): CA 57.033 57.033 54.575 2.458 RESID 120 (L): N 129.555 129.555 125.234 4.321 RESID 120 (L): HA 4.252 4.252 4.480 -0.228 RESID 120 (L): C 176.783 176.783 177.652 -0.869 RESID 120 (L): CA 54.391 54.391 54.784 -0.393 RESID 120 (L): CB 42.611 42.611 43.120 -0.509 RESID 120 (L): H 8.887 8.887 8.536 0.351 RESID 121 (R): N 122.844 122.844 124.445 -1.601 RESID 121 (R): HA 3.447 3.447 4.244 -0.797 RESID 121 (R): C 175.707 175.707 175.599 0.108 RESID 121 (R): CA 55.792 55.792 56.380 -0.588 RESID 121 (R): CB 29.488 29.488 30.546 -1.058 RESID 121 (R): H 8.189 8.189 8.774 -0.585 RESID 122 (D): N 121.253 121.253 119.855 1.398 RESID 122 (D): HA 4.420 4.420 4.826 -0.406 RESID 122 (D): CA 53.749 53.749 53.594 0.154 RESID 122 (D): CB 41.493 41.493 43.057 -1.564 RESID 122 (D): H 7.347 7.347 8.433 -1.086 RESID 123 (A): N 124.178 124.178 125.680 -1.502 RESID 123 (A): HA 4.295 4.295 4.376 -0.081 RESID 123 (A): C 177.581 177.581 177.841 -0.260 RESID 123 (A): CA 52.257 52.257 52.015 0.242 RESID 123 (A): CB 19.436 19.436 19.590 -0.154 RESID 123 (A): H 8.132 8.132 8.212 -0.080 RESID 124 (T): N 115.749 115.749 115.975 -0.226 RESID 124 (T): HA 4.458 4.458 4.494 -0.036 RESID 124 (T): C 173.228 173.228 174.390 -1.162 RESID 124 (T): CA 60.060 60.060 59.898 0.162 RESID 124 (T): CB 69.431 69.431 68.864 0.567 RESID 124 (T): H 8.215 8.215 8.025 0.190 RESID 128 (A): HA 4.232 4.232 4.893 -0.661 RESID 128 (A): C 177.493 177.493 176.493 1.000 RESID 128 (A): CA 52.299 52.299 51.518 0.781 RESID 128 (A): CB 19.270 19.270 20.505 -1.235 RESID 129 (I): N 119.862 119.862 119.513 0.349 RESID 129 (I): HA 4.064 4.064 4.711 -0.647 RESID 129 (I): C 176.394 176.394 175.001 1.393 RESID 129 (I): CA 61.118 61.118 60.013 1.105 RESID 129 (I): CB 38.250 38.250 39.728 -1.478 RESID 129 (I): H 8.082 8.082 8.320 -0.238 RESID 130 (V): N 123.792 123.792 120.447 3.345 RESID 130 (V): HA 4.074 4.074 4.491 -0.417 RESID 130 (V): C 175.993 175.993 175.681 0.312 RESID 130 (V): CA 62.289 62.289 61.750 0.539 RESID 130 (V): CB 32.667 32.667 34.366 -1.699 RESID 130 (V): H 8.131 8.131 8.278 -0.147 RESID 136 (A): HA 4.167 4.167 4.220 -0.053 RESID 136 (A): CA 54.496 54.496 54.041 0.455 RESID 136 (A): CB 18.948 18.948 19.011 -0.062 RESID 137 (L): N 119.739 119.739 119.002 0.737 RESID 137 (L): CB 41.563 41.563 40.858 0.705 RESID 137 (L): H 8.370 8.370 8.235 0.135 RESID 139 (S): HA 4.585 4.585 4.379 0.206 RESID 139 (S): C 172.668 172.668 174.796 -2.128 RESID 139 (S): CA 58.298 58.298 59.056 -0.757 RESID 139 (S): CB 64.540 64.540 63.573 0.967 RESID 140 (S): N 112.587 112.587 115.880 -3.293 RESID 140 (S): HA 5.345 5.345 4.311 1.034 RESID 140 (S): C 174.766 174.766 174.191 0.575 RESID 140 (S): CA 55.766 55.766 59.267 -3.501 RESID 140 (S): CB 66.394 66.394 64.069 2.325 RESID 140 (S): H 7.456 7.456 7.655 -0.199 RESID 141 (H): N 121.856 121.856 118.265 3.591 RESID 141 (H): HA 4.506 4.506 4.775 -0.269 RESID 141 (H): C 175.640 175.640 175.409 0.231 RESID 141 (H): CA 60.274 60.274 57.435 2.839 RESID 141 (H): CB 32.429 32.429 31.610 0.819 RESID 141 (H): H 7.473 7.473 8.688 -1.215 RESID 142 (C): N 110.991 110.991 116.568 -5.577 RESID 142 (C): HA 5.275 5.275 4.959 0.316 RESID 142 (C): C 174.362 174.362 172.559 1.803 RESID 142 (C): CA 56.113 56.113 57.593 -1.480 RESID 142 (C): CB 31.385 31.385 29.850 1.535 RESID 142 (C): H 7.804 7.804 7.392 0.412 RESID 143 (R): N 123.094 123.094 121.505 1.589 RESID 143 (R): HA 5.174 5.174 4.981 0.193 RESID 143 (R): C 174.735 174.735 174.719 0.016 RESID 143 (R): CA 54.391 54.391 54.525 -0.134 RESID 143 (R): CB 33.087 33.087 34.910 -1.823 RESID 143 (R): H 8.869 8.869 8.334 0.535 RESID 144 (V): N 124.468 124.468 122.810 1.658 RESID 144 (V): HA 4.859 4.859 4.279 0.580 RESID 144 (V): C 175.013 175.013 174.131 0.882 RESID 144 (V): CA 59.762 59.762 60.724 -0.962 RESID 144 (V): CB 34.531 34.531 31.889 2.642 RESID 144 (V): H 8.834 8.834 8.163 0.671 RESID 145 (L): N 125.706 125.706 129.302 -3.596 RESID 145 (L): HA 4.679 4.679 4.840 -0.161 RESID 145 (L): C 173.219 173.219 175.483 -2.264 RESID 145 (L): CA 52.957 52.957 53.557 -0.600 RESID 145 (L): CB 42.374 42.374 43.150 -0.776 RESID 145 (L): H 7.606 7.606 7.808 -0.202 RESID 146 (L): N 128.106 128.106 121.492 6.614 RESID 146 (L): HA 4.516 4.516 4.895 -0.379 RESID 146 (L): C 172.850 172.850 175.536 -2.686 RESID 146 (L): CA 53.971 53.971 54.111 -0.140 RESID 146 (L): CB 40.883 40.883 41.976 -1.093 RESID 146 (L): H 8.387 8.387 8.153 0.234 RESID 147 (I): N 127.527 127.527 117.458 10.069 RESID 147 (I): HA 3.020 3.020 4.640 -1.620 RESID 147 (I): C 172.132 172.132 175.320 -3.188 RESID 147 (I): CA 63.327 63.327 58.693 4.634 RESID 147 (I): CB 35.498 35.498 40.567 -5.069 RESID 147 (I): H 8.814 8.814 7.633 1.181 RESID 148 (T): N 118.762 118.762 112.283 6.479 RESID 148 (T): C 174.584 174.584 174.390 0.194 RESID 148 (T): CA 58.211 58.211 58.681 -0.470 RESID 148 (T): CB 69.535 69.535 69.753 -0.218 RESID 148 (T): H 6.912 6.912 8.589 -1.677 RESID 149 (P): HA 4.208 4.208 4.432 -0.224 RESID 149 (P): C 179.695 179.695 178.321 1.374 RESID 149 (P): CA 66.025 66.025 64.877 1.148 RESID 149 (P): CB 31.559 31.559 31.737 -0.178 RESID 150 (G): N 105.134 105.134 106.052 -0.918 RESID 150 (G): C 176.935 176.935 175.654 1.281 RESID 150 (G): CA 46.918 46.918 45.514 1.404 RESID 150 (G): H 8.405 8.405 7.829 0.576 RESID 151 (F): N 124.888 124.888 119.941 4.947 RESID 151 (F): HA 4.240 4.240 4.418 -0.178 RESID 151 (F): C 176.815 176.815 177.849 -1.034 RESID 151 (F): CA 61.221 61.221 59.917 1.304 RESID 151 (F): CB 40.348 40.348 39.666 0.681 RESID 151 (F): H 8.308 8.308 8.393 -0.085 RESID 152 (L): N 112.498 112.498 118.150 -5.652 RESID 152 (L): HA 4.011 4.011 4.320 -0.309 RESID 152 (L): C 177.698 177.698 176.965 0.733 RESID 152 (L): CA 56.477 56.477 56.030 0.447 RESID 152 (L): CB 41.368 41.368 41.912 -0.544 RESID 152 (L): H 7.641 7.641 7.857 -0.216 RESID 153 (Q): N 114.736 114.736 115.696 -0.960 RESID 153 (Q): HA 4.322 4.322 4.128 0.194 RESID 153 (Q): C 174.854 174.854 176.116 -1.262 RESID 153 (Q): CA 55.196 55.196 56.746 -1.550 RESID 153 (Q): CB 29.661 29.661 28.354 1.307 RESID 153 (Q): H 7.250 7.250 7.969 -0.719 RESID 154 (D): N 123.331 123.331 120.938 2.393 RESID 154 (D): HA 5.113 5.113 4.950 0.163 RESID 154 (D): C 174.343 174.343 176.222 -1.879 RESID 154 (D): CA 50.752 50.752 53.020 -2.268 RESID 154 (D): CB 43.223 43.223 41.980 1.243 RESID 154 (D): H 7.402 7.402 7.505 -0.103 RESID 155 (P): HA 4.105 4.105 4.487 -0.382 RESID 155 (P): C 179.251 179.251 178.676 0.575 RESID 155 (P): CA 65.219 65.219 65.624 -0.405 RESID 155 (P): CB 32.301 32.301 32.055 0.246 RESID 156 (W): N 120.289 120.289 121.290 -1.001 RESID 156 (W): HA 4.238 4.238 4.392 -0.154 RESID 156 (W): C 178.474 178.474 178.009 0.465 RESID 156 (W): CA 62.196 62.196 61.066 1.130 RESID 156 (W): CB 28.856 28.856 29.262 -0.406 RESID 156 (W): H 8.264 8.264 8.523 -0.259 RESID 157 (C): N 120.377 120.377 117.365 3.012 RESID 157 (C): HA 5.470 5.470 4.172 1.298 RESID 157 (C): C 176.357 176.357 176.964 -0.607 RESID 157 (C): CA 63.840 63.840 62.334 1.506 RESID 157 (C): CB 25.771 25.771 26.389 -0.618 RESID 157 (C): H 7.722 7.722 8.549 -0.827 RESID 158 (K): N 118.119 118.119 122.055 -3.936 RESID 158 (K): HA 3.566 3.566 4.004 -0.438 RESID 158 (K): C 178.199 178.199 177.704 0.495 RESID 158 (K): CA 60.366 60.366 58.634 1.732 RESID 158 (K): CB 31.575 31.575 31.476 0.100 RESID 158 (K): H 8.218 8.218 7.553 0.665 RESID 159 (Y): N 119.640 119.640 115.939 3.701 RESID 159 (Y): HA 4.029 4.029 4.219 -0.190 RESID 159 (Y): C 177.653 177.653 177.675 -0.022 RESID 159 (Y): CA 61.453 61.453 61.066 0.387 RESID 159 (Y): CB 37.566 37.566 38.420 -0.854 RESID 159 (Y): H 7.653 7.653 8.172 -0.519 RESID 160 (Q): N 117.679 117.679 116.772 0.907 RESID 160 (Q): HA 3.365 3.365 3.994 -0.629 RESID 160 (Q): C 179.001 179.001 177.914 1.087 RESID 160 (Q): CA 57.662 57.662 58.225 -0.563 RESID 160 (Q): CB 27.700 27.700 29.651 -1.951 RESID 160 (Q): H 7.681 7.681 7.390 0.291 RESID 161 (M): N 118.199 118.199 118.051 0.148 RESID 161 (M): HA 3.694 3.694 4.363 -0.669 RESID 161 (M): C 176.401 176.401 177.918 -1.517 RESID 161 (M): CA 59.216 59.216 57.950 1.266 RESID 161 (M): CB 33.409 33.409 32.178 1.231 RESID 161 (M): H 8.180 8.180 8.398 -0.217 RESID 162 (L): N 118.957 118.957 119.286 -0.329 RESID 162 (L): HA 3.837 3.837 3.893 -0.056 RESID 162 (L): C 180.283 180.283 177.865 2.418 RESID 162 (L): CA 57.917 57.917 57.656 0.261 RESID 162 (L): CB 40.995 40.995 40.721 0.274 RESID 162 (L): H 8.075 8.075 7.482 0.593 RESID 163 (Q): N 118.336 118.336 117.767 0.569 RESID 163 (Q): HA 3.705 3.705 4.114 -0.409 RESID 163 (Q): C 177.777 177.777 177.613 0.164 RESID 163 (Q): CA 58.413 58.413 58.230 0.183 RESID 163 (Q): CB 28.600 28.600 28.234 0.366 RESID 163 (Q): H 7.942 7.942 7.797 0.145 RESID 164 (A): N 119.959 119.959 120.983 -1.024 RESID 164 (A): HA 4.042 4.042 4.278 -0.236 RESID 164 (A): C 179.262 179.262 178.739 0.523 RESID 164 (A): CA 53.989 53.989 53.501 0.488 RESID 164 (A): CB 18.630 18.630 18.916 -0.287 RESID 164 (A): H 7.799 7.799 7.939 -0.140 RESID 165 (L): N 114.998 114.998 117.179 -2.181 RESID 165 (L): HA 4.236 4.236 4.226 0.010 RESID 165 (L): C 177.607 177.607 178.664 -1.057 RESID 165 (L): CA 55.779 55.779 57.413 -1.634 RESID 165 (L): CB 41.445 41.445 42.557 -1.112 RESID 165 (L): H 7.845 7.845 7.439 0.406 RESID 166 (T): N 111.635 111.635 108.706 2.929 RESID 166 (T): HA 4.257 4.257 4.476 -0.219 RESID 166 (T): C 174.392 174.392 175.753 -1.361 RESID 166 (T): CA 62.567 62.567 63.029 -0.462 RESID 166 (T): CB 69.866 69.866 71.331 -1.465 RESID 166 (T): H 7.411 7.411 7.843 -0.432 RESID 167 (E): N 122.576 122.576 123.792 -1.216 RESID 167 (E): HA 4.154 4.154 4.303 -0.149 RESID 167 (E): C 175.948 175.948 175.124 0.824 RESID 167 (E): CA 56.784 56.784 56.006 0.778 RESID 167 (E): CB 30.233 30.233 28.591 1.642 RESID 167 (E): H 7.887 7.887 8.084 -0.197 RESID 168 (A): N 125.918 125.918 123.556 2.362 RESID 168 (A): HA 4.504 4.504 4.821 -0.317 RESID 168 (A): C 175.126 175.126 176.328 -1.202 RESID 168 (A): CA 51.062 51.062 49.415 1.647 RESID 168 (A): CB 18.100 18.100 19.356 -1.256 RESID 168 (A): H 8.298 8.298 7.987 0.311 RESID 170 (G): CA 45.244 45.244 44.795 0.448 RESID 171 (A): N 123.789 123.789 122.705 1.084 RESID 171 (A): HA 4.321 4.321 4.570 -0.249 RESID 171 (A): C 177.454 177.454 177.465 -0.011 RESID 171 (A): CA 52.252 52.252 52.275 -0.023 RESID 171 (A): CB 19.509 19.509 19.974 -0.466 RESID 171 (A): H 7.976 7.976 7.830 0.146 RESID 172 (E): N 120.476 120.476 119.502 0.974 RESID 172 (E): HA 4.295 4.295 4.506 -0.211 RESID 172 (E): C 176.722 176.722 176.862 -0.140 RESID 172 (E): CA 57.023 57.023 55.188 1.835 RESID 172 (E): CB 30.245 30.245 31.623 -1.378 RESID 172 (E): H 8.496 8.496 8.147 0.349 RESID 173 (G): N 110.561 110.561 110.844 -0.283 RESID 173 (G): C 173.221 173.221 174.204 -0.983 RESID 173 (G): CA 45.197 45.197 45.696 -0.499 RESID 173 (G): H 8.224 8.224 8.556 -0.332 RESID 174 (C): N 116.706 116.706 117.774 -1.068 RESID 174 (C): HA 4.447 4.447 4.713 -0.266 RESID 174 (C): C 173.522 173.522 173.570 -0.048 RESID 174 (C): CA 58.884 58.884 57.736 1.148 RESID 174 (C): CB 28.608 28.608 30.101 -1.493 RESID 174 (C): H 7.611 7.611 7.831 -0.220 RESID 175 (T): N 123.215 123.215 114.733 8.482 RESID 175 (T): HA 4.921 4.921 5.217 -0.296 RESID 175 (T): C 173.513 173.513 174.191 -0.678 RESID 175 (T): CA 62.024 62.024 60.073 1.951 RESID 175 (T): CB 69.021 69.021 71.139 -2.118 RESID 175 (T): H 8.584 8.584 8.041 0.543 RESID 176 (I): N 127.792 127.792 116.101 11.691 RESID 176 (I): HA 4.448 4.448 4.717 -0.269 RESID 176 (I): C 172.845 172.845 174.009 -1.164 RESID 176 (I): CA 58.292 58.292 57.740 0.552 RESID 176 (I): CB 41.048 41.048 38.414 2.634 RESID 176 (I): H 9.262 9.262 8.011 1.251 RESID 177 (P): HA 4.563 4.563 4.810 -0.247 RESID 177 (P): C 173.505 173.505 175.506 -2.001 RESID 177 (P): CA 61.567 61.567 62.604 -1.037 RESID 177 (P): CB 31.603 31.603 32.602 -0.999 RESID 178 (L): N 129.143 129.143 122.920 6.223 RESID 178 (L): HA 4.905 4.905 4.683 0.222 RESID 178 (L): C 173.590 173.590 175.281 -1.691 RESID 178 (L): CA 53.464 53.464 53.757 -0.293 RESID 178 (L): CB 43.936 43.936 43.447 0.489 RESID 178 (L): H 8.946 8.946 8.206 0.740 RESID 179 (L): N 127.853 127.853 124.695 3.158 RESID 179 (L): HA 4.721 4.721 4.844 -0.123 RESID 179 (L): C 176.082 176.082 176.169 -0.087 RESID 179 (L): CA 53.465 53.465 53.847 -0.382 RESID 179 (L): CB 40.973 40.973 43.476 -2.503 RESID 179 (L): H 8.664 8.664 8.592 0.072 RESID 180 (S): N 118.766 118.766 116.516 2.250 RESID 180 (S): C 173.905 173.905 174.450 -0.545 RESID 180 (S): CA 56.727 56.727 57.790 -1.063 RESID 180 (S): CB 64.086 64.086 65.753 -1.667 RESID 180 (S): H 8.430 8.430 8.440 -0.010 RESID 181 (G): C 173.975 173.975 173.625 0.350 RESID 181 (G): CA 46.084 46.084 45.283 0.801 RESID 182 (L): N 118.541 118.541 119.415 -0.874 RESID 182 (L): HA 4.531 4.531 4.753 -0.222 RESID 182 (L): C 176.673 176.673 176.495 0.178 RESID 182 (L): CA 53.432 53.432 53.650 -0.218 RESID 182 (L): CB 45.065 45.065 44.524 0.541 RESID 182 (L): H 7.555 7.555 7.786 -0.231 RESID 185 (A): HA 3.977 3.977 4.296 -0.319 RESID 185 (A): C 177.699 177.699 176.600 1.099 RESID 185 (A): CA 53.599 53.599 52.332 1.267 RESID 185 (A): CB 18.299 18.299 17.551 0.748 RESID 186 (A): N 119.520 119.520 122.036 -2.516 RESID 186 (A): HA 4.305 4.305 4.561 -0.256 RESID 186 (A): C 176.907 176.907 177.393 -0.486 RESID 186 (A): CA 51.046 51.046 52.111 -1.065 RESID 186 (A): CB 19.892 19.892 19.203 0.689 RESID 186 (A): H 7.671 7.671 7.863 -0.192 RESID 187 (Y): N 120.874 120.874 119.795 1.079 RESID 187 (Y): HA 4.247 4.247 4.465 -0.218 RESID 187 (Y): C 174.557 174.557 174.637 -0.080 RESID 187 (Y): CA 54.891 54.891 55.377 -0.486 RESID 187 (Y): CB 35.746 35.746 38.185 -2.439 RESID 187 (Y): H 7.379 7.379 7.868 -0.489 RESID 189 (P): HA 4.131 4.131 4.314 -0.183 RESID 189 (P): C 178.528 178.528 178.731 -0.203 RESID 189 (P): CA 64.545 64.545 64.984 -0.439 RESID 189 (P): CB 31.717 31.717 31.815 -0.098 RESID 190 (E): N 118.023 118.023 118.742 -0.719 RESID 190 (E): HA 3.882 3.882 4.091 -0.209 RESID 190 (E): C 177.232 177.232 177.191 0.041 RESID 190 (E): CA 59.673 59.673 58.814 0.859 RESID 190 (E): CB 28.524 28.524 29.046 -0.522 RESID 190 (E): H 9.758 9.758 8.696 1.062 RESID 191 (L): N 115.896 115.896 117.410 -1.514 RESID 191 (L): HA 4.100 4.100 4.515 -0.415 RESID 191 (L): CA 55.026 55.026 53.713 1.313 RESID 191 (L): CB 41.311 41.311 42.029 -0.718 RESID 191 (L): H 7.354 7.354 7.405 -0.051 RESID 197 (V): CB 27.462 27.462 31.944 -4.482 RESID 198 (D): HA 4.646 4.646 4.859 -0.213 RESID 198 (D): C 176.459 176.459 176.612 -0.153 RESID 198 (D): CA 53.739 53.739 53.596 0.143 RESID 198 (D): CB 41.627 41.627 41.199 0.428 RESID 199 (G): N 115.611 115.611 111.410 4.201 RESID 199 (G): C 174.025 174.025 174.295 -0.270 RESID 199 (G): CA 46.239 46.239 46.541 -0.303 RESID 199 (G): H 8.716 8.716 8.976 -0.260 RESID 200 (R): N 118.896 118.896 120.109 -1.213 RESID 200 (R): C 176.960 176.960 175.463 1.497 RESID 200 (R): CA 56.513 56.513 53.970 2.543 RESID 200 (R): CB 30.551 30.551 32.254 -1.703 RESID 200 (R): H 7.932 7.932 7.993 -0.061 RESID 203 (D): HA 5.018 5.018 4.738 0.280 RESID 203 (D): C 178.018 178.018 177.290 0.728 RESID 203 (D): CA 52.661 52.661 53.915 -1.254 RESID 203 (D): CB 40.582 40.582 42.482 -1.900 RESID 204 (G): N 108.943 108.943 109.805 -0.862 RESID 204 (G): C 174.311 174.311 174.961 -0.650 RESID 204 (G): CA 46.221 46.221 44.774 1.447 RESID 204 (G): H 7.933 7.933 8.425 -0.492 RESID 205 (G): N 103.691 103.691 108.997 -5.306 RESID 205 (G): C 174.783 174.783 175.068 -0.285 RESID 205 (G): CA 44.981 44.981 43.618 1.363 RESID 205 (G): H 7.590 7.590 8.565 -0.975 RESID 206 (F): N 120.850 120.850 122.642 -1.792 RESID 206 (F): C 177.316 177.316 177.124 0.192 RESID 206 (F): CA 59.111 59.111 60.382 -1.270 RESID 206 (F): CB 34.454 34.454 38.143 -3.689 RESID 206 (F): H 7.433 7.433 8.226 -0.793 RESID 207 (R): HA 4.271 4.271 3.837 0.434 RESID 207 (R): CA 60.279 60.279 58.064 2.215 RESID 207 (R): CB 29.384 29.384 28.896 0.488 RESID 208 (Q): N 118.275 118.275 119.405 -1.130 RESID 208 (Q): HA 4.036 4.036 3.988 0.048 RESID 208 (Q): C 180.004 180.004 177.668 2.336 RESID 208 (Q): CA 59.330 59.330 58.686 0.644 RESID 208 (Q): CB 29.516 29.516 28.142 1.373 RESID 208 (Q): H 8.320 8.320 7.729 0.591 RESID 209 (V): N 121.258 121.258 120.257 1.001 RESID 209 (V): HA 3.528 3.528 3.637 -0.109 RESID 209 (V): C 176.536 176.536 177.262 -0.726 RESID 209 (V): CA 67.469 67.469 65.978 1.491 RESID 209 (V): CB 31.019 31.019 31.514 -0.495 RESID 209 (V): H 8.269 8.269 8.115 0.154 RESID 210 (K): N 120.470 120.470 119.568 0.902 RESID 210 (K): HA 3.503 3.503 3.990 -0.487 RESID 210 (K): C 178.066 178.066 178.704 -0.638 RESID 210 (K): CA 61.018 61.018 59.558 1.460 RESID 210 (K): CB 32.018 32.018 32.221 -0.203 RESID 210 (K): H 8.227 8.227 7.901 0.326 RESID 211 (E): N 117.072 117.072 118.986 -1.914 RESID 211 (E): HA 3.892 3.892 4.034 -0.142 RESID 211 (E): C 178.952 178.952 178.884 0.068 RESID 211 (E): CA 59.375 59.375 58.736 0.639 RESID 211 (E): CB 29.266 29.266 29.373 -0.107 RESID 211 (E): H 8.661 8.661 7.665 0.996 RESID 212 (A): N 123.215 123.215 122.377 0.838 RESID 212 (A): HA 4.007 4.007 4.151 -0.144 RESID 212 (A): C 180.717 180.717 180.037 0.680 RESID 212 (A): CA 55.289 55.289 55.108 0.181 RESID 212 (A): CB 18.026 18.026 18.369 -0.343 RESID 212 (A): H 8.037 8.037 8.429 -0.392 RESID 213 (V): N 121.109 121.109 118.491 2.618 RESID 213 (V): HA 3.755 3.755 3.919 -0.164 RESID 213 (V): C 178.113 178.113 177.356 0.757 RESID 213 (V): CA 65.937 65.937 64.628 1.309 RESID 213 (V): CB 31.543 31.543 31.492 0.051 RESID 213 (V): H 8.302 8.302 7.442 0.860 RESID 214 (M): N 117.106 117.106 118.897 -1.791 RESID 214 (M): HA 4.050 4.050 4.273 -0.223 RESID 214 (M): C 179.115 179.115 178.073 1.042 RESID 214 (M): CA 58.016 58.016 58.373 -0.357 RESID 214 (M): CB 30.286 30.286 31.704 -1.418 RESID 214 (M): H 8.374 8.374 7.529 0.845 RESID 215 (R): N 119.366 119.366 117.941 1.425 RESID 215 (R): HA 3.925 3.925 4.130 -0.205 RESID 215 (R): C 178.995 178.995 178.633 0.362 RESID 215 (R): CA 59.685 59.685 57.530 2.155 RESID 215 (R): CB 29.673 29.673 28.915 0.758 RESID 215 (R): H 8.214 8.214 7.751 0.463 RESID 216 (Y): N 119.622 119.622 121.247 -1.625 RESID 216 (Y): HA 4.113 4.113 4.340 -0.227 RESID 216 (Y): C 179.316 179.316 176.631 2.685 RESID 216 (Y): CA 62.067 62.067 60.462 1.605 RESID 216 (Y): CB 38.004 38.004 38.369 -0.365 RESID 216 (Y): H 7.561 7.561 7.678 -0.117 RESID 217 (L): N 119.966 119.966 118.912 1.054 RESID 217 (L): HA 3.486 3.486 3.548 -0.062 RESID 217 (L): C 179.705 179.705 179.013 0.692 RESID 217 (L): CA 57.590 57.590 56.712 0.878 RESID 217 (L): CB 40.983 40.983 40.252 0.731 RESID 217 (L): H 8.656 8.656 7.579 1.077 RESID 218 (Q): N 117.026 117.026 118.026 -1.000 RESID 218 (Q): HA 3.985 3.985 3.982 0.003 RESID 218 (Q): C 177.092 177.092 178.465 -1.373 RESID 218 (Q): CA 57.702 57.702 58.071 -0.369 RESID 218 (Q): CB 28.273 28.273 27.618 0.655 RESID 218 (Q): H 7.808 7.808 7.482 0.326 RESID 219 (T): N 109.130 109.130 114.069 -4.939 RESID 219 (T): HA 4.180 4.180 4.120 0.060 RESID 219 (T): C 174.675 174.675 175.090 -0.415 RESID 219 (T): CA 62.634 62.634 64.034 -1.401 RESID 219 (T): CB 69.779 69.779 68.416 1.363 RESID 219 (T): H 7.553 7.553 7.605 -0.052 RESID 220 (L): N 121.510 121.510 122.658 -1.148 RESID 220 (L): HA 4.133 4.133 4.601 -0.468 RESID 220 (L): C 176.562 176.562 176.238 0.324 RESID 220 (L): CA 54.529 54.529 53.283 1.246 RESID 220 (L): CB 41.418 41.418 40.216 1.202 RESID 220 (L): H 6.886 6.886 7.654 -0.768 N HA C CA CB H RESID 83 (S): -2.408 -0.235 -1.281 1.031 -0.131 -0.890 RESID 84 (K): -1.853 ----- 0.256 -1.351 1.460 -0.892 RESID 85 (D): 0.651 ----- ----- ----- ----- -0.159 RESID 86 (Y): -6.466 -0.209 ----- 0.130 0.108 0.296 RESID 87 (D): -3.329 0.244 0.825 1.771 0.102 0.102 RESID 88 (V): -1.344 0.039 -1.227 -0.465 0.452 0.636 RESID 89 (C): 1.222 -0.287 2.298 -0.015 -1.614 0.026 RESID 90 (V): 2.228 -0.012 -0.517 2.113 -0.744 0.926 RESID 91 (C): 3.012 -0.142 -0.879 1.464 -0.098 0.948 RESID 92 (H): 2.959 0.569 -0.199 -0.834 3.803 0.368 RESID 93 (S): 3.572 ----- ----- 0.727 0.966 1.948 RESID 94 (E): ----- 0.134 0.807 1.706 0.201 ----- RESID 95 (E): -1.831 0.089 0.393 -0.295 2.099 -0.043 RESID 96 (D): -0.729 0.172 -2.518 -0.275 1.134 -0.006 RESID 97 (L): 0.137 -0.872 -0.933 0.498 0.663 -0.165 RESID 98 (V): -1.545 -0.461 -0.148 1.464 -0.016 0.388 RESID 99 (A): -0.843 0.224 0.533 -0.130 0.489 0.284 RESID 100 (A): -1.222 0.491 -0.128 0.181 0.986 -0.091 RESID 101 (Q): 1.298 -0.172 1.771 0.008 -0.141 0.704 RESID 102 (D): 1.326 -0.000 0.762 0.875 -1.170 1.174 RESID 103 (L): 3.076 -0.955 -0.664 -0.140 -2.557 0.534 RESID 104 (V): 2.485 -0.547 0.120 3.038 -0.496 0.113 RESID 105 (S): -0.172 0.075 1.830 1.082 -0.134 0.737 RESID 106 (Y): 4.217 -0.143 0.112 -0.579 0.206 0.825 RESID 107 (L): 1.224 -0.480 0.254 0.152 -0.697 0.917 RESID 108 (E): 0.855 0.387 0.855 0.845 0.278 0.240 RESID 109 (G): -2.034 ----- 1.118 0.471 ----- 0.218 RESID 111 (T): ----- -0.369 ----- 1.130 0.299 ----- RESID 112 (A): ----- 0.097 -0.415 0.325 -0.111 ----- RESID 113 (S): 2.504 -0.027 1.176 -0.407 0.891 -0.232 RESID 114 (L): -1.582 -0.618 0.203 0.255 -1.247 -0.984 RESID 115 (R): 0.892 0.205 1.754 -0.550 -1.815 0.940 RESID 116 (A): 5.068 1.250 -2.281 -0.699 3.830 1.522 RESID 117 (F): -3.561 -0.239 -1.980 -0.050 0.240 -0.443 RESID 118 (L): -0.207 ----- -1.351 -1.492 -2.013 -0.366 RESID 119 (Q): ----- ----- ----- 2.458 ----- ----- RESID 120 (L): 4.321 -0.228 -0.869 -0.393 -0.509 0.351 RESID 121 (R): -1.601 -0.797 0.108 -0.588 -1.058 -0.585 RESID 122 (D): 1.398 -0.406 ----- 0.154 -1.564 -1.086 RESID 123 (A): -1.502 -0.081 -0.260 0.242 -0.154 -0.080 RESID 124 (T): -0.226 -0.036 -1.162 0.162 0.567 0.190 RESID 128 (A): ----- -0.661 1.000 0.781 -1.235 ----- RESID 129 (I): 0.349 -0.647 1.393 1.105 -1.478 -0.238 RESID 130 (V): 3.345 -0.417 0.312 0.539 -1.699 -0.147 RESID 136 (A): ----- -0.053 ----- 0.455 -0.062 ----- RESID 137 (L): 0.737 ----- ----- ----- 0.705 0.135 RESID 139 (S): ----- 0.206 -2.128 -0.757 0.967 ----- RESID 140 (S): -3.293 1.034 0.575 -3.501 2.325 -0.199 RESID 141 (H): 3.591 -0.269 0.231 2.839 0.819 -1.215 RESID 142 (C): -5.577 0.316 1.803 -1.480 1.535 0.412 RESID 143 (R): 1.589 0.193 0.016 -0.134 -1.823 0.535 RESID 144 (V): 1.658 0.580 0.882 -0.962 2.642 0.671 RESID 145 (L): -3.596 -0.161 -2.264 -0.600 -0.776 -0.202 RESID 146 (L): 6.614 -0.379 -2.686 -0.140 -1.093 0.234 RESID 147 (I): 10.069 -1.620 -3.188 4.634 -5.069 1.181 RESID 148 (T): 6.479 ----- 0.194 -0.470 -0.218 -1.677 RESID 149 (P): ----- -0.224 1.374 1.148 -0.178 ----- RESID 150 (G): -0.918 ----- 1.281 1.404 ----- 0.576 RESID 151 (F): 4.947 -0.178 -1.034 1.304 0.681 -0.085 RESID 152 (L): -5.652 -0.309 0.733 0.447 -0.544 -0.216 RESID 153 (Q): -0.960 0.194 -1.262 -1.550 1.307 -0.719 RESID 154 (D): 2.393 0.163 -1.879 -2.268 1.243 -0.103 RESID 155 (P): ----- -0.382 0.575 -0.405 0.246 ----- RESID 156 (W): -1.001 -0.154 0.465 1.130 -0.406 -0.259 RESID 157 (C): 3.012 1.298 -0.607 1.506 -0.618 -0.827 RESID 158 (K): -3.936 -0.438 0.495 1.732 0.100 0.665 RESID 159 (Y): 3.701 -0.190 -0.022 0.387 -0.854 -0.519 RESID 160 (Q): 0.907 -0.629 1.087 -0.563 -1.951 0.291 RESID 161 (M): 0.148 -0.669 -1.517 1.266 1.231 -0.217 RESID 162 (L): -0.329 -0.056 2.418 0.261 0.274 0.593 RESID 163 (Q): 0.569 -0.409 0.164 0.183 0.366 0.145 RESID 164 (A): -1.024 -0.236 0.523 0.488 -0.287 -0.140 RESID 165 (L): -2.181 0.010 -1.057 -1.634 -1.112 0.406 RESID 166 (T): 2.929 -0.219 -1.361 -0.462 -1.465 -0.432 RESID 167 (E): -1.216 -0.149 0.824 0.778 1.642 -0.197 RESID 168 (A): 2.362 -0.317 -1.202 1.647 -1.256 0.311 RESID 170 (G): ----- ----- ----- 0.448 ----- ----- RESID 171 (A): 1.084 -0.249 -0.011 -0.023 -0.466 0.146 RESID 172 (E): 0.974 -0.211 -0.140 1.835 -1.378 0.349 RESID 173 (G): -0.283 ----- -0.983 -0.499 ----- -0.332 RESID 174 (C): -1.068 -0.266 -0.048 1.148 -1.493 -0.220 RESID 175 (T): 8.482 -0.296 -0.678 1.951 -2.118 0.543 RESID 176 (I): 11.691 -0.269 -1.164 0.552 2.634 1.251 RESID 177 (P): ----- -0.247 -2.001 -1.037 -0.999 ----- RESID 178 (L): 6.223 0.222 -1.691 -0.293 0.489 0.740 RESID 179 (L): 3.158 -0.123 -0.087 -0.382 -2.503 0.072 RESID 180 (S): 2.250 ----- -0.545 -1.063 -1.667 -0.010 RESID 181 (G): ----- ----- 0.350 0.801 ----- ----- RESID 182 (L): -0.874 -0.222 0.178 -0.218 0.541 -0.231 RESID 185 (A): ----- -0.319 1.099 1.267 0.748 ----- RESID 186 (A): -2.516 -0.256 -0.486 -1.065 0.689 -0.192 RESID 187 (Y): 1.079 -0.218 -0.080 -0.486 -2.439 -0.489 RESID 189 (P): ----- -0.183 -0.203 -0.439 -0.098 ----- RESID 190 (E): -0.719 -0.209 0.041 0.859 -0.522 1.062 RESID 191 (L): -1.514 -0.415 ----- 1.313 -0.718 -0.051 RESID 197 (V): ----- ----- ----- ----- -4.482 ----- RESID 198 (D): ----- -0.213 -0.153 0.143 0.428 ----- RESID 199 (G): 4.201 ----- -0.270 -0.303 ----- -0.260 RESID 200 (R): -1.213 ----- 1.497 2.543 -1.703 -0.061 RESID 203 (D): ----- 0.280 0.728 -1.254 -1.900 ----- RESID 204 (G): -0.862 ----- -0.650 1.447 ----- -0.492 RESID 205 (G): -5.306 ----- -0.285 1.363 ----- -0.975 RESID 206 (F): -1.792 ----- 0.192 -1.270 -3.689 -0.793 RESID 207 (R): ----- 0.434 ----- 2.215 0.488 ----- RESID 208 (Q): -1.130 0.048 2.336 0.644 1.373 0.591 RESID 209 (V): 1.001 -0.109 -0.726 1.491 -0.495 0.154 RESID 210 (K): 0.902 -0.487 -0.638 1.460 -0.203 0.326 RESID 211 (E): -1.914 -0.142 0.068 0.639 -0.107 0.996 RESID 212 (A): 0.838 -0.144 0.680 0.181 -0.343 -0.392 RESID 213 (V): 2.618 -0.164 0.757 1.309 0.051 0.860 RESID 214 (M): -1.791 -0.223 1.042 -0.357 -1.418 0.845 RESID 215 (R): 1.425 -0.205 0.362 2.155 0.758 0.463 RESID 216 (Y): -1.625 -0.227 2.685 1.605 -0.365 -0.117 RESID 217 (L): 1.054 -0.062 0.692 0.878 0.731 1.077 RESID 218 (Q): -1.000 0.003 -1.373 -0.369 0.655 0.326 RESID 219 (T): -4.939 0.060 -0.415 -1.401 1.363 -0.052 RESID 220 (L): -1.148 -0.468 0.324 1.246 1.202 -0.768 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 99 Average Difference: -0.535 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 115 Average Difference: 0.112 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 106 Average Difference: 0.049 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 115 Average Difference: -0.369 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 108 Average Difference: 0.218 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 99 Average Difference: -0.116 +/- 0.629 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 82 (W): HA 4.803 4.803 4.805 -0.002 RESID 82 (W): C 175.458 175.458 175.046 0.412 RESID 82 (W): CA 55.726 55.726 55.913 -0.187 RESID 82 (W): CB 28.292 28.292 30.097 -1.805 RESID 83 (S): N 115.142 115.142 117.211 -2.069 RESID 83 (S): HA 4.341 4.341 4.413 -0.072 RESID 83 (S): C 173.515 173.515 174.585 -1.070 RESID 83 (S): CA 60.090 60.090 59.291 0.799 RESID 83 (S): CB 63.720 63.720 63.880 -0.160 RESID 83 (S): H 7.703 7.703 8.501 -0.798 RESID 84 (K): N 117.459 117.459 119.366 -1.907 RESID 84 (K): C 175.682 175.682 175.212 0.470 RESID 84 (K): CA 54.556 54.556 55.786 -1.230 RESID 84 (K): CB 35.909 35.909 35.024 0.885 RESID 84 (K): H 7.051 7.051 7.804 -0.753 RESID 85 (D): N 120.354 120.354 121.179 -0.825 RESID 85 (D): H 8.430 8.430 8.556 -0.126 RESID 86 (Y): N 111.899 111.899 117.714 -5.815 RESID 86 (Y): HA 4.625 4.625 4.792 -0.167 RESID 86 (Y): CA 56.601 56.601 57.518 -0.917 RESID 86 (Y): CB 41.643 41.643 40.638 1.005 RESID 86 (Y): H 7.789 7.789 7.895 -0.106 RESID 87 (D): N 118.283 118.283 119.868 -1.585 RESID 87 (D): HA 5.108 5.108 4.995 0.113 RESID 87 (D): C 176.004 176.004 175.381 0.623 RESID 87 (D): CA 57.287 57.287 54.880 2.406 RESID 87 (D): CB 44.463 44.463 44.297 0.166 RESID 87 (D): H 9.478 9.478 9.305 0.173 RESID 88 (V): N 116.247 116.247 117.222 -0.975 RESID 88 (V): HA 4.794 4.794 4.869 -0.075 RESID 88 (V): C 172.171 172.171 173.358 -1.187 RESID 88 (V): CA 60.265 60.265 60.930 -0.665 RESID 88 (V): CB 36.044 36.044 35.798 0.245 RESID 88 (V): H 8.396 8.396 7.751 0.645 RESID 89 (C): N 125.782 125.782 125.138 0.644 RESID 89 (C): HA 4.498 4.498 4.667 -0.169 RESID 89 (C): C 174.512 174.512 172.426 2.086 RESID 89 (C): CA 55.754 55.754 55.924 -0.170 RESID 89 (C): CB 28.721 28.721 30.345 -1.624 RESID 89 (C): H 8.214 8.214 8.130 0.084 RESID 90 (V): N 129.031 129.031 126.793 2.238 RESID 90 (V): HA 4.535 4.535 4.449 0.086 RESID 90 (V): C 173.477 173.477 174.251 -0.774 RESID 90 (V): CA 61.937 61.937 60.297 1.640 RESID 90 (V): CB 32.952 32.952 32.637 0.315 RESID 90 (V): H 8.779 8.779 8.369 0.410 RESID 91 (C): N 130.380 130.380 130.515 -0.135 RESID 91 (C): HA 4.950 4.950 4.610 0.340 RESID 91 (C): C 172.763 172.763 173.435 -0.672 RESID 91 (C): CA 58.151 58.151 59.374 -1.223 RESID 91 (C): CB 28.404 28.404 26.686 1.718 RESID 91 (C): H 9.138 9.138 8.571 0.567 RESID 92 (H): N 125.262 125.262 123.307 1.955 RESID 92 (H): HA 5.514 5.514 4.871 0.643 RESID 92 (H): C 173.125 173.125 172.820 0.305 RESID 92 (H): CA 53.678 53.678 54.363 -0.685 RESID 92 (H): CB 34.880 34.880 31.180 3.700 RESID 92 (H): H 8.985 8.985 8.406 0.579 RESID 93 (S): N 118.636 118.636 115.136 3.500 RESID 93 (S): CA 58.312 58.312 56.124 2.188 RESID 93 (S): CB 64.958 64.958 64.105 0.853 RESID 93 (S): H 10.453 10.453 8.363 2.090 RESID 94 (E): HA 4.025 4.025 3.908 0.117 RESID 94 (E): C 178.683 178.683 177.841 0.842 RESID 94 (E): CA 60.451 60.451 58.893 1.558 RESID 94 (E): CB 29.496 29.496 29.502 -0.006 RESID 95 (E): N 117.324 117.324 119.641 -2.317 RESID 95 (E): HA 4.230 4.230 4.070 0.160 RESID 95 (E): C 176.950 176.950 176.969 -0.019 RESID 95 (E): CA 57.986 57.986 58.122 -0.136 RESID 95 (E): CB 30.724 30.724 29.519 1.205 RESID 95 (E): H 8.485 8.485 7.665 0.820 RESID 96 (D): N 118.103 118.103 118.615 -0.512 RESID 96 (D): HA 5.171 5.171 4.926 0.244 RESID 96 (D): C 174.269 174.269 176.893 -2.624 RESID 96 (D): CA 53.375 53.375 53.564 -0.189 RESID 96 (D): CB 43.093 43.093 41.777 1.316 RESID 96 (D): H 7.511 7.511 7.652 -0.141 RESID 97 (L): N 120.251 120.251 120.000 0.251 RESID 97 (L): HA 3.484 3.484 4.398 -0.914 RESID 97 (L): C 176.892 176.892 177.713 -0.821 RESID 97 (L): CA 59.118 59.118 58.622 0.496 RESID 97 (L): CB 42.247 42.247 41.607 0.640 RESID 97 (L): H 7.115 7.115 7.585 -0.470 RESID 98 (V): N 117.053 117.053 118.381 -1.328 RESID 98 (V): HA 3.561 3.561 3.818 -0.257 RESID 98 (V): C 177.735 177.735 177.917 -0.182 RESID 98 (V): CA 67.042 67.042 65.559 1.483 RESID 98 (V): CB 30.891 30.891 30.725 0.166 RESID 98 (V): H 8.289 8.289 8.033 0.256 RESID 99 (A): N 122.277 122.277 123.568 -1.291 RESID 99 (A): HA 4.212 4.212 4.105 0.107 RESID 99 (A): C 179.621 179.621 179.150 0.471 RESID 99 (A): CA 55.002 55.002 55.147 -0.145 RESID 99 (A): CB 18.320 18.320 18.227 0.093 RESID 99 (A): H 7.724 7.724 7.750 -0.026 RESID 100 (A): N 119.565 119.565 120.977 -1.412 RESID 100 (A): HA 4.237 4.237 3.759 0.478 RESID 100 (A): C 179.256 179.256 179.403 -0.147 RESID 100 (A): CA 55.235 55.235 55.118 0.117 RESID 100 (A): CB 18.565 18.565 17.596 0.969 RESID 100 (A): H 8.033 8.033 8.340 -0.307 RESID 101 (Q): N 118.001 118.001 116.878 1.123 RESID 101 (Q): HA 3.770 3.770 3.986 -0.216 RESID 101 (Q): C 179.423 179.423 177.779 1.644 RESID 101 (Q): CA 58.715 58.715 58.789 -0.074 RESID 101 (Q): CB 28.058 28.058 28.341 -0.283 RESID 101 (Q): H 8.662 8.662 7.932 0.730 RESID 102 (D): N 122.430 122.430 121.423 1.007 RESID 102 (D): HA 4.425 4.425 4.438 -0.013 RESID 102 (D): C 179.197 179.197 178.457 0.740 RESID 102 (D): CA 57.397 57.397 56.510 0.887 RESID 102 (D): CB 39.585 39.585 40.734 -1.149 RESID 102 (D): H 8.732 8.732 7.461 1.271 RESID 103 (L): N 124.170 124.170 121.321 2.849 RESID 103 (L): HA 3.303 3.303 4.244 -0.941 RESID 103 (L): C 178.120 178.120 178.870 -0.750 RESID 103 (L): CA 57.766 57.766 57.899 -0.133 RESID 103 (L): CB 39.593 39.593 41.650 -2.057 RESID 103 (L): H 8.131 8.131 7.735 0.396 RESID 104 (V): N 120.291 120.291 118.118 2.173 RESID 104 (V): HA 3.141 3.141 3.624 -0.483 RESID 104 (V): C 177.461 177.461 177.392 0.069 RESID 104 (V): CA 68.307 68.307 66.007 2.300 RESID 104 (V): CB 31.147 31.147 31.420 -0.273 RESID 104 (V): H 8.093 8.093 7.983 0.110 RESID 105 (S): N 114.019 114.019 114.456 -0.437 RESID 105 (S): HA 4.247 4.247 4.301 -0.054 RESID 105 (S): C 177.401 177.401 175.422 1.979 RESID 105 (S): CA 61.824 61.824 60.846 0.978 RESID 105 (S): CB 62.704 62.704 62.926 -0.222 RESID 105 (S): H 8.473 8.473 7.781 0.692 RESID 106 (Y): N 123.457 123.457 119.190 4.267 RESID 106 (Y): HA 4.110 4.110 4.245 -0.135 RESID 106 (Y): C 178.447 178.447 178.265 0.182 RESID 106 (Y): CA 60.894 60.894 61.494 -0.600 RESID 106 (Y): CB 38.912 38.912 38.675 0.237 RESID 106 (Y): H 8.301 8.301 7.464 0.837 RESID 107 (L): N 119.240 119.240 118.021 1.219 RESID 107 (L): HA 3.705 3.705 4.146 -0.441 RESID 107 (L): C 179.123 179.123 178.847 0.276 RESID 107 (L): CA 57.949 57.949 57.770 0.179 RESID 107 (L): CB 40.696 40.696 41.313 -0.617 RESID 107 (L): H 8.547 8.547 7.616 0.931 RESID 108 (E): N 119.005 119.005 119.130 -0.125 RESID 108 (E): HA 4.585 4.585 4.146 0.439 RESID 108 (E): C 178.348 178.348 177.580 0.768 RESID 108 (E): CA 58.654 58.654 58.019 0.635 RESID 108 (E): CB 30.190 30.190 29.871 0.319 RESID 108 (E): H 8.576 8.576 8.479 0.097 RESID 109 (G): N 105.353 105.353 107.021 -1.668 RESID 109 (G): C 174.390 174.390 173.373 1.017 RESID 109 (G): CA 45.229 45.229 44.719 0.510 RESID 109 (G): H 7.726 7.726 7.496 0.230 RESID 111 (T): HA 4.114 4.114 4.498 -0.384 RESID 111 (T): CA 64.024 64.024 62.743 1.281 RESID 111 (T): CB 68.900 68.900 68.859 0.041 RESID 112 (A): HA 4.294 4.294 4.206 0.088 RESID 112 (A): C 176.614 176.614 177.651 -1.037 RESID 112 (A): CA 52.678 52.678 52.300 0.379 RESID 112 (A): CB 18.862 18.862 18.612 0.250 RESID 113 (S): N 113.402 113.402 111.310 2.092 RESID 113 (S): HA 4.073 4.073 4.139 -0.066 RESID 113 (S): C 174.486 174.486 173.226 1.260 RESID 113 (S): CA 58.596 58.596 58.840 -0.244 RESID 113 (S): CB 62.203 62.203 62.034 0.169 RESID 113 (S): H 8.107 8.107 8.347 -0.240 RESID 114 (L): N 119.004 119.004 120.367 -1.363 RESID 114 (L): HA 4.115 4.115 4.737 -0.622 RESID 114 (L): C 175.657 175.657 175.558 0.099 RESID 114 (L): CA 54.419 54.419 54.755 -0.336 RESID 114 (L): CB 43.183 43.183 44.905 -1.722 RESID 114 (L): H 7.184 7.184 7.899 -0.715 RESID 115 (R): N 122.105 122.105 124.585 -2.480 RESID 115 (R): HA 4.898 4.898 4.618 0.280 RESID 115 (R): C 176.534 176.534 174.841 1.693 RESID 115 (R): CA 54.453 54.453 55.155 -0.702 RESID 115 (R): CB 29.988 29.988 31.445 -1.457 RESID 115 (R): H 9.724 9.724 8.696 1.028 RESID 116 (A): N 131.894 131.894 127.211 4.683 RESID 116 (A): HA 6.227 6.227 5.062 1.165 RESID 116 (A): C 174.376 174.376 176.710 -2.334 RESID 116 (A): CA 50.044 50.044 50.668 -0.624 RESID 116 (A): CB 24.421 24.421 20.752 3.669 RESID 116 (A): H 9.955 9.955 8.467 1.488 RESID 117 (F): N 116.116 116.116 118.718 -2.602 RESID 117 (F): HA 4.766 4.766 4.966 -0.200 RESID 117 (F): C 172.358 172.358 173.068 -0.710 RESID 117 (F): CA 55.508 55.508 55.758 -0.249 RESID 117 (F): CB 41.139 41.139 41.494 -0.355 RESID 117 (F): H 8.078 8.078 8.375 -0.297 RESID 118 (L): N 120.827 120.827 115.648 5.179 RESID 118 (L): C 175.450 175.450 176.025 -0.575 RESID 118 (L): CA 53.237 53.237 54.007 -0.770 RESID 118 (L): CB 40.511 40.511 45.215 -4.704 RESID 118 (L): H 8.249 8.249 8.223 0.026 RESID 119 (Q): CA 57.033 57.033 54.972 2.061 RESID 120 (L): N 129.555 129.555 123.311 6.244 RESID 120 (L): HA 4.252 4.252 4.504 -0.252 RESID 120 (L): C 176.783 176.783 177.889 -1.106 RESID 120 (L): CA 54.391 54.391 55.144 -0.753 RESID 120 (L): CB 42.611 42.611 43.003 -0.392 RESID 120 (L): H 8.887 8.887 8.417 0.470 RESID 121 (R): N 122.844 122.844 123.186 -0.342 RESID 121 (R): HA 3.447 3.447 4.312 -0.865 RESID 121 (R): C 175.707 175.707 175.448 0.259 RESID 121 (R): CA 55.792 55.792 57.294 -1.502 RESID 121 (R): CB 29.488 29.488 30.860 -1.372 RESID 121 (R): H 8.189 8.189 8.693 -0.504 RESID 122 (D): N 121.253 121.253 118.638 2.615 RESID 122 (D): HA 4.420 4.420 4.832 -0.412 RESID 122 (D): CA 53.749 53.749 53.551 0.198 RESID 122 (D): CB 41.493 41.493 43.884 -2.391 RESID 122 (D): H 7.347 7.347 8.637 -1.290 RESID 123 (A): N 124.178 124.178 124.737 -0.559 RESID 123 (A): HA 4.295 4.295 4.328 -0.033 RESID 123 (A): C 177.581 177.581 177.734 -0.153 RESID 123 (A): CA 52.257 52.257 52.853 -0.596 RESID 123 (A): CB 19.436 19.436 19.174 0.262 RESID 123 (A): H 8.132 8.132 8.307 -0.175 RESID 124 (T): N 115.749 115.749 117.625 -1.876 RESID 124 (T): HA 4.458 4.458 4.722 -0.264 RESID 124 (T): C 173.228 173.228 173.756 -0.528 RESID 124 (T): CA 60.060 60.060 58.978 1.082 RESID 124 (T): CB 69.431 69.431 69.214 0.217 RESID 124 (T): H 8.215 8.215 8.289 -0.074 RESID 128 (A): HA 4.232 4.232 4.714 -0.482 RESID 128 (A): C 177.493 177.493 176.827 0.666 RESID 128 (A): CA 52.299 52.299 51.613 0.686 RESID 128 (A): CB 19.270 19.270 19.156 0.114 RESID 129 (I): N 119.862 119.862 118.249 1.613 RESID 129 (I): HA 4.064 4.064 4.120 -0.056 RESID 129 (I): C 176.394 176.394 174.329 2.065 RESID 129 (I): CA 61.118 61.118 62.024 -0.906 RESID 129 (I): CB 38.250 38.250 38.379 -0.129 RESID 129 (I): H 8.082 8.082 8.193 -0.111 RESID 130 (V): N 123.792 123.792 122.893 0.899 RESID 130 (V): HA 4.074 4.074 4.061 0.013 RESID 130 (V): C 175.993 175.993 174.578 1.415 RESID 130 (V): CA 62.289 62.289 61.978 0.311 RESID 130 (V): CB 32.667 32.667 33.292 -0.625 RESID 130 (V): H 8.131 8.131 7.995 0.136 RESID 136 (A): HA 4.167 4.167 3.862 0.305 RESID 136 (A): CA 54.496 54.496 54.804 -0.308 RESID 136 (A): CB 18.948 18.948 17.878 1.069 RESID 137 (L): N 119.739 119.739 119.668 0.071 RESID 137 (L): CB 41.563 41.563 41.257 0.306 RESID 137 (L): H 8.370 8.370 8.341 0.029 RESID 139 (S): HA 4.585 4.585 4.336 0.249 RESID 139 (S): C 172.668 172.668 174.999 -2.331 RESID 139 (S): CA 58.298 58.298 59.684 -1.386 RESID 139 (S): CB 64.540 64.540 63.568 0.972 RESID 140 (S): N 112.587 112.587 115.825 -3.238 RESID 140 (S): HA 5.345 5.345 4.374 0.971 RESID 140 (S): C 174.766 174.766 174.605 0.161 RESID 140 (S): CA 55.766 55.766 59.084 -3.317 RESID 140 (S): CB 66.394 66.394 63.995 2.399 RESID 140 (S): H 7.456 7.456 7.642 -0.186 RESID 141 (H): N 121.856 121.856 120.176 1.680 RESID 141 (H): HA 4.506 4.506 4.701 -0.195 RESID 141 (H): C 175.640 175.640 175.505 0.135 RESID 141 (H): CA 60.274 60.274 58.332 1.942 RESID 141 (H): CB 32.429 32.429 31.486 0.943 RESID 141 (H): H 7.473 7.473 8.808 -1.335 RESID 142 (C): N 110.991 110.991 117.795 -6.804 RESID 142 (C): HA 5.275 5.275 4.553 0.722 RESID 142 (C): C 174.362 174.362 172.547 1.815 RESID 142 (C): CA 56.113 56.113 57.546 -1.433 RESID 142 (C): CB 31.385 31.385 30.076 1.309 RESID 142 (C): H 7.804 7.804 7.422 0.382 RESID 143 (R): N 123.094 123.094 121.999 1.095 RESID 143 (R): HA 5.174 5.174 4.899 0.275 RESID 143 (R): C 174.735 174.735 174.751 -0.016 RESID 143 (R): CA 54.391 54.391 54.787 -0.396 RESID 143 (R): CB 33.087 33.087 34.812 -1.725 RESID 143 (R): H 8.869 8.869 8.055 0.814 RESID 144 (V): N 124.468 124.468 122.963 1.505 RESID 144 (V): HA 4.859 4.859 4.253 0.606 RESID 144 (V): C 175.013 175.013 173.867 1.146 RESID 144 (V): CA 59.762 59.762 60.671 -0.909 RESID 144 (V): CB 34.531 34.531 32.484 2.047 RESID 144 (V): H 8.834 8.834 8.125 0.709 RESID 145 (L): N 125.706 125.706 129.149 -3.443 RESID 145 (L): HA 4.679 4.679 5.010 -0.331 RESID 145 (L): C 173.219 173.219 175.624 -2.405 RESID 145 (L): CA 52.957 52.957 53.425 -0.468 RESID 145 (L): CB 42.374 42.374 43.448 -1.074 RESID 145 (L): H 7.606 7.606 7.763 -0.157 RESID 146 (L): N 128.106 128.106 122.605 5.501 RESID 146 (L): HA 4.516 4.516 4.809 -0.293 RESID 146 (L): C 172.850 172.850 175.280 -2.430 RESID 146 (L): CA 53.971 53.971 54.422 -0.451 RESID 146 (L): CB 40.883 40.883 42.010 -1.127 RESID 146 (L): H 8.387 8.387 7.871 0.516 RESID 147 (I): N 127.527 127.527 118.122 9.405 RESID 147 (I): HA 3.020 3.020 4.711 -1.691 RESID 147 (I): C 172.132 172.132 174.924 -2.792 RESID 147 (I): CA 63.327 63.327 59.199 4.128 RESID 147 (I): CB 35.498 35.498 41.037 -5.539 RESID 147 (I): H 8.814 8.814 7.588 1.226 RESID 148 (T): N 118.762 118.762 110.870 7.892 RESID 148 (T): C 174.584 174.584 174.606 -0.022 RESID 148 (T): CA 58.211 58.211 58.698 -0.487 RESID 148 (T): CB 69.535 69.535 69.303 0.232 RESID 148 (T): H 6.912 6.912 8.276 -1.364 RESID 149 (P): HA 4.208 4.208 4.494 -0.286 RESID 149 (P): C 179.695 179.695 178.182 1.513 RESID 149 (P): CA 66.025 66.025 65.186 0.839 RESID 149 (P): CB 31.559 31.559 31.785 -0.226 RESID 150 (G): N 105.134 105.134 106.223 -1.089 RESID 150 (G): C 176.935 176.935 176.215 0.720 RESID 150 (G): CA 46.918 46.918 45.994 0.924 RESID 150 (G): H 8.405 8.405 8.419 -0.014 RESID 151 (F): N 124.888 124.888 121.519 3.369 RESID 151 (F): HA 4.240 4.240 4.458 -0.218 RESID 151 (F): C 176.815 176.815 177.816 -1.001 RESID 151 (F): CA 61.221 61.221 58.924 2.297 RESID 151 (F): CB 40.348 40.348 39.218 1.130 RESID 151 (F): H 8.308 8.308 8.226 0.082 RESID 152 (L): N 112.498 112.498 116.917 -4.419 RESID 152 (L): HA 4.011 4.011 4.139 -0.128 RESID 152 (L): C 177.698 177.698 178.457 -0.759 RESID 152 (L): CA 56.477 56.477 58.053 -1.576 RESID 152 (L): CB 41.368 41.368 41.732 -0.364 RESID 152 (L): H 7.641 7.641 7.953 -0.312 RESID 153 (Q): N 114.736 114.736 115.460 -0.724 RESID 153 (Q): HA 4.322 4.322 4.229 0.093 RESID 153 (Q): C 174.854 174.854 176.445 -1.591 RESID 153 (Q): CA 55.196 55.196 57.174 -1.978 RESID 153 (Q): CB 29.661 29.661 28.732 0.929 RESID 153 (Q): H 7.250 7.250 7.842 -0.592 RESID 154 (D): N 123.331 123.331 119.889 3.442 RESID 154 (D): HA 5.113 5.113 4.670 0.443 RESID 154 (D): C 174.343 174.343 176.607 -2.264 RESID 154 (D): CA 50.752 50.752 54.270 -3.518 RESID 154 (D): CB 43.223 43.223 41.337 1.886 RESID 154 (D): H 7.402 7.402 7.341 0.061 RESID 155 (P): HA 4.105 4.105 4.501 -0.396 RESID 155 (P): C 179.251 179.251 178.597 0.654 RESID 155 (P): CA 65.219 65.219 65.697 -0.478 RESID 155 (P): CB 32.301 32.301 32.079 0.222 RESID 156 (W): N 120.289 120.289 120.785 -0.496 RESID 156 (W): HA 4.238 4.238 4.474 -0.236 RESID 156 (W): C 178.474 178.474 178.114 0.360 RESID 156 (W): CA 62.196 62.196 60.634 1.562 RESID 156 (W): CB 28.856 28.856 29.334 -0.477 RESID 156 (W): H 8.264 8.264 8.351 -0.087 RESID 157 (C): N 120.377 120.377 119.193 1.184 RESID 157 (C): HA 5.470 5.470 4.389 1.081 RESID 157 (C): C 176.357 176.357 177.156 -0.799 RESID 157 (C): CA 63.840 63.840 61.329 2.511 RESID 157 (C): CB 25.771 25.771 26.267 -0.496 RESID 157 (C): H 7.722 7.722 8.665 -0.943 RESID 158 (K): N 118.119 118.119 121.869 -3.750 RESID 158 (K): HA 3.566 3.566 4.020 -0.454 RESID 158 (K): C 178.199 178.199 177.794 0.405 RESID 158 (K): CA 60.366 60.366 58.858 1.508 RESID 158 (K): CB 31.575 31.575 31.513 0.062 RESID 158 (K): H 8.218 8.218 8.064 0.154 RESID 159 (Y): N 119.640 119.640 116.545 3.095 RESID 159 (Y): HA 4.029 4.029 4.228 -0.199 RESID 159 (Y): C 177.653 177.653 178.792 -1.139 RESID 159 (Y): CA 61.453 61.453 61.230 0.223 RESID 159 (Y): CB 37.566 37.566 38.558 -0.992 RESID 159 (Y): H 7.653 7.653 7.794 -0.141 RESID 160 (Q): N 117.679 117.679 118.775 -1.096 RESID 160 (Q): HA 3.365 3.365 4.153 -0.788 RESID 160 (Q): C 179.001 179.001 177.670 1.331 RESID 160 (Q): CA 57.662 57.662 58.712 -1.050 RESID 160 (Q): CB 27.700 27.700 29.213 -1.513 RESID 160 (Q): H 7.681 7.681 7.612 0.069 RESID 161 (M): N 118.199 118.199 117.377 0.822 RESID 161 (M): HA 3.694 3.694 4.466 -0.772 RESID 161 (M): C 176.401 176.401 177.544 -1.143 RESID 161 (M): CA 59.216 59.216 57.222 1.994 RESID 161 (M): CB 33.409 33.409 31.966 1.443 RESID 161 (M): H 8.180 8.180 8.633 -0.453 RESID 162 (L): N 118.957 118.957 118.281 0.676 RESID 162 (L): HA 3.837 3.837 4.042 -0.205 RESID 162 (L): C 180.283 180.283 177.408 2.875 RESID 162 (L): CA 57.917 57.917 57.721 0.196 RESID 162 (L): CB 40.995 40.995 40.067 0.928 RESID 162 (L): H 8.075 8.075 7.381 0.694 RESID 163 (Q): N 118.336 118.336 117.470 0.866 RESID 163 (Q): HA 3.705 3.705 4.234 -0.529 RESID 163 (Q): C 177.777 177.777 177.564 0.213 RESID 163 (Q): CA 58.413 58.413 58.277 0.136 RESID 163 (Q): CB 28.600 28.600 28.290 0.310 RESID 163 (Q): H 7.942 7.942 7.789 0.153 RESID 164 (A): N 119.959 119.959 120.464 -0.505 RESID 164 (A): HA 4.042 4.042 4.262 -0.220 RESID 164 (A): C 179.262 179.262 177.858 1.404 RESID 164 (A): CA 53.989 53.989 53.668 0.321 RESID 164 (A): CB 18.630 18.630 18.778 -0.148 RESID 164 (A): H 7.799 7.799 7.927 -0.128 RESID 165 (L): N 114.998 114.998 116.237 -1.239 RESID 165 (L): HA 4.236 4.236 4.539 -0.303 RESID 165 (L): C 177.607 177.607 178.477 -0.870 RESID 165 (L): CA 55.779 55.779 56.862 -1.083 RESID 165 (L): CB 41.445 41.445 42.873 -1.428 RESID 165 (L): H 7.845 7.845 7.614 0.231 RESID 166 (T): N 111.635 111.635 107.591 4.044 RESID 166 (T): HA 4.257 4.257 4.419 -0.162 RESID 166 (T): C 174.392 174.392 175.949 -1.557 RESID 166 (T): CA 62.567 62.567 63.280 -0.713 RESID 166 (T): CB 69.866 69.866 70.743 -0.877 RESID 166 (T): H 7.411 7.411 7.611 -0.200 RESID 167 (E): N 122.576 122.576 124.287 -1.711 RESID 167 (E): HA 4.154 4.154 4.319 -0.165 RESID 167 (E): C 175.948 175.948 174.982 0.966 RESID 167 (E): CA 56.784 56.784 56.056 0.728 RESID 167 (E): CB 30.233 30.233 28.448 1.785 RESID 167 (E): H 7.887 7.887 8.006 -0.119 RESID 168 (A): N 125.918 125.918 123.250 2.668 RESID 168 (A): HA 4.504 4.504 4.789 -0.285 RESID 168 (A): C 175.126 175.126 176.155 -1.029 RESID 168 (A): CA 51.062 51.062 49.363 1.699 RESID 168 (A): CB 18.100 18.100 19.312 -1.212 RESID 168 (A): H 8.298 8.298 7.944 0.354 RESID 170 (G): CA 45.244 45.244 44.767 0.477 RESID 171 (A): N 123.789 123.789 124.486 -0.697 RESID 171 (A): HA 4.321 4.321 4.645 -0.324 RESID 171 (A): C 177.454 177.454 176.799 0.655 RESID 171 (A): CA 52.252 52.252 52.079 0.173 RESID 171 (A): CB 19.509 19.509 20.017 -0.508 RESID 171 (A): H 7.976 7.976 8.304 -0.328 RESID 172 (E): N 120.476 120.476 118.353 2.123 RESID 172 (E): HA 4.295 4.295 4.317 -0.022 RESID 172 (E): C 176.722 176.722 177.440 -0.718 RESID 172 (E): CA 57.023 57.023 56.212 0.811 RESID 172 (E): CB 30.245 30.245 29.939 0.307 RESID 172 (E): H 8.496 8.496 7.841 0.655 RESID 173 (G): N 110.561 110.561 111.900 -1.339 RESID 173 (G): C 173.221 173.221 174.594 -1.373 RESID 173 (G): CA 45.197 45.197 45.431 -0.234 RESID 173 (G): H 8.224 8.224 8.372 -0.148 RESID 174 (C): N 116.706 116.706 119.222 -2.516 RESID 174 (C): HA 4.447 4.447 4.459 -0.012 RESID 174 (C): C 173.522 173.522 174.838 -1.316 RESID 174 (C): CA 58.884 58.884 58.585 0.299 RESID 174 (C): CB 28.608 28.608 28.668 -0.060 RESID 174 (C): H 7.611 7.611 7.883 -0.272 RESID 175 (T): N 123.215 123.215 116.109 7.106 RESID 175 (T): HA 4.921 4.921 4.982 -0.061 RESID 175 (T): C 173.513 173.513 174.400 -0.887 RESID 175 (T): CA 62.024 62.024 59.544 2.480 RESID 175 (T): CB 69.021 69.021 70.317 -1.296 RESID 175 (T): H 8.584 8.584 8.484 0.100 RESID 176 (I): N 127.792 127.792 116.202 11.590 RESID 176 (I): HA 4.448 4.448 4.579 -0.131 RESID 176 (I): C 172.845 172.845 173.794 -0.949 RESID 176 (I): CA 58.292 58.292 57.504 0.788 RESID 176 (I): CB 41.048 41.048 38.528 2.521 RESID 176 (I): H 9.262 9.262 7.831 1.431 RESID 177 (P): HA 4.563 4.563 4.656 -0.093 RESID 177 (P): C 173.505 173.505 175.691 -2.186 RESID 177 (P): CA 61.567 61.567 62.392 -0.825 RESID 177 (P): CB 31.603 31.603 32.113 -0.510 RESID 178 (L): N 129.143 129.143 126.239 2.904 RESID 178 (L): HA 4.905 4.905 4.589 0.316 RESID 178 (L): C 173.590 173.590 174.861 -1.271 RESID 178 (L): CA 53.464 53.464 53.499 -0.035 RESID 178 (L): CB 43.936 43.936 43.422 0.514 RESID 178 (L): H 8.946 8.946 7.901 1.045 RESID 179 (L): N 127.853 127.853 127.243 0.610 RESID 179 (L): HA 4.721 4.721 4.785 -0.064 RESID 179 (L): C 176.082 176.082 175.831 0.251 RESID 179 (L): CA 53.465 53.465 53.922 -0.457 RESID 179 (L): CB 40.973 40.973 45.999 -5.026 RESID 179 (L): H 8.664 8.664 7.753 0.911 RESID 180 (S): N 118.766 118.766 116.481 2.285 RESID 180 (S): C 173.905 173.905 174.582 -0.677 RESID 180 (S): CA 56.727 56.727 57.521 -0.794 RESID 180 (S): CB 64.086 64.086 63.888 0.198 RESID 180 (S): H 8.430 8.430 8.643 -0.213 RESID 181 (G): C 173.975 173.975 172.967 1.008 RESID 181 (G): CA 46.084 46.084 45.334 0.750 RESID 182 (L): N 118.541 118.541 120.994 -2.453 RESID 182 (L): HA 4.531 4.531 4.916 -0.385 RESID 182 (L): C 176.673 176.673 176.124 0.549 RESID 182 (L): CA 53.432 53.432 53.139 0.293 RESID 182 (L): CB 45.065 45.065 45.762 -0.697 RESID 182 (L): H 7.555 7.555 8.090 -0.535 RESID 185 (A): HA 3.977 3.977 4.245 -0.268 RESID 185 (A): C 177.699 177.699 176.345 1.354 RESID 185 (A): CA 53.599 53.599 51.987 1.612 RESID 185 (A): CB 18.299 18.299 17.164 1.135 RESID 186 (A): N 119.520 119.520 123.439 -3.919 RESID 186 (A): HA 4.305 4.305 4.212 0.093 RESID 186 (A): C 176.907 176.907 176.875 0.032 RESID 186 (A): CA 51.046 51.046 52.519 -1.473 RESID 186 (A): CB 19.892 19.892 19.984 -0.092 RESID 186 (A): H 7.671 7.671 7.468 0.203 RESID 187 (Y): N 120.874 120.874 116.536 4.338 RESID 187 (Y): HA 4.247 4.247 5.071 -0.824 RESID 187 (Y): C 174.557 174.557 173.685 0.872 RESID 187 (Y): CA 54.891 54.891 53.442 1.449 RESID 187 (Y): CB 35.746 35.746 37.659 -1.913 RESID 187 (Y): H 7.379 7.379 6.890 0.489 RESID 189 (P): HA 4.131 4.131 4.297 -0.166 RESID 189 (P): C 178.528 178.528 177.945 0.583 RESID 189 (P): CA 64.545 64.545 64.831 -0.286 RESID 189 (P): CB 31.717 31.717 31.916 -0.199 RESID 190 (E): N 118.023 118.023 116.985 1.038 RESID 190 (E): HA 3.882 3.882 4.148 -0.266 RESID 190 (E): C 177.232 177.232 178.034 -0.802 RESID 190 (E): CA 59.673 59.673 58.609 1.064 RESID 190 (E): CB 28.524 28.524 29.034 -0.510 RESID 190 (E): H 9.758 9.758 8.740 1.018 RESID 191 (L): N 115.896 115.896 119.533 -3.637 RESID 191 (L): HA 4.100 4.100 4.369 -0.269 RESID 191 (L): CA 55.026 55.026 54.671 0.355 RESID 191 (L): CB 41.311 41.311 40.063 1.248 RESID 191 (L): H 7.354 7.354 7.427 -0.073 RESID 197 (V): CB 27.462 27.462 32.179 -4.717 RESID 198 (D): HA 4.646 4.646 4.921 -0.275 RESID 198 (D): C 176.459 176.459 176.203 0.256 RESID 198 (D): CA 53.739 53.739 53.389 0.349 RESID 198 (D): CB 41.627 41.627 43.485 -1.858 RESID 199 (G): N 115.611 115.611 107.298 8.313 RESID 199 (G): C 174.025 174.025 173.587 0.438 RESID 199 (G): CA 46.239 46.239 44.816 1.423 RESID 199 (G): H 8.716 8.716 8.506 0.210 RESID 200 (R): N 118.896 118.896 119.767 -0.871 RESID 200 (R): C 176.960 176.960 176.836 0.124 RESID 200 (R): CA 56.513 56.513 56.061 0.452 RESID 200 (R): CB 30.551 30.551 30.209 0.342 RESID 200 (R): H 7.932 7.932 7.958 -0.026 RESID 203 (D): HA 5.018 5.018 4.644 0.374 RESID 203 (D): C 178.018 178.018 176.954 1.064 RESID 203 (D): CA 52.661 52.661 53.649 -0.988 RESID 203 (D): CB 40.582 40.582 42.191 -1.609 RESID 204 (G): N 108.943 108.943 110.052 -1.109 RESID 204 (G): C 174.311 174.311 175.632 -1.321 RESID 204 (G): CA 46.221 46.221 45.468 0.753 RESID 204 (G): H 7.933 7.933 8.512 -0.579 RESID 205 (G): N 103.691 103.691 108.175 -4.484 RESID 205 (G): C 174.783 174.783 174.664 0.119 RESID 205 (G): CA 44.981 44.981 43.583 1.398 RESID 205 (G): H 7.590 7.590 8.158 -0.568 RESID 206 (F): N 120.850 120.850 124.371 -3.521 RESID 206 (F): C 177.316 177.316 176.814 0.502 RESID 206 (F): CA 59.111 59.111 61.360 -2.249 RESID 206 (F): CB 34.454 34.454 39.738 -5.284 RESID 206 (F): H 7.433 7.433 8.167 -0.734 RESID 207 (R): HA 4.271 4.271 4.022 0.249 RESID 207 (R): CA 60.279 60.279 57.946 2.333 RESID 207 (R): CB 29.384 29.384 29.478 -0.094 RESID 208 (Q): N 118.275 118.275 119.367 -1.092 RESID 208 (Q): HA 4.036 4.036 4.035 0.001 RESID 208 (Q): C 180.004 180.004 177.674 2.330 RESID 208 (Q): CA 59.330 59.330 58.859 0.471 RESID 208 (Q): CB 29.516 29.516 28.230 1.286 RESID 208 (Q): H 8.320 8.320 8.022 0.298 RESID 209 (V): N 121.258 121.258 115.940 5.318 RESID 209 (V): HA 3.528 3.528 3.550 -0.022 RESID 209 (V): C 176.536 176.536 177.165 -0.629 RESID 209 (V): CA 67.469 67.469 65.854 1.615 RESID 209 (V): CB 31.019 31.019 30.643 0.376 RESID 209 (V): H 8.269 8.269 7.271 0.998 RESID 210 (K): N 120.470 120.470 120.037 0.433 RESID 210 (K): HA 3.503 3.503 3.954 -0.451 RESID 210 (K): C 178.066 178.066 178.494 -0.428 RESID 210 (K): CA 61.018 61.018 59.481 1.537 RESID 210 (K): CB 32.018 32.018 32.282 -0.264 RESID 210 (K): H 8.227 8.227 8.052 0.175 RESID 211 (E): N 117.072 117.072 118.548 -1.476 RESID 211 (E): HA 3.892 3.892 4.084 -0.192 RESID 211 (E): C 178.952 178.952 178.424 0.528 RESID 211 (E): CA 59.375 59.375 58.633 0.742 RESID 211 (E): CB 29.266 29.266 29.373 -0.107 RESID 211 (E): H 8.661 8.661 7.422 1.239 RESID 212 (A): N 123.215 123.215 122.995 0.220 RESID 212 (A): HA 4.007 4.007 4.010 -0.003 RESID 212 (A): C 180.717 180.717 179.671 1.046 RESID 212 (A): CA 55.289 55.289 55.092 0.197 RESID 212 (A): CB 18.026 18.026 18.384 -0.358 RESID 212 (A): H 8.037 8.037 7.844 0.193 RESID 213 (V): N 121.109 121.109 118.418 2.691 RESID 213 (V): HA 3.755 3.755 3.773 -0.018 RESID 213 (V): C 178.113 178.113 176.761 1.352 RESID 213 (V): CA 65.937 65.937 64.644 1.293 RESID 213 (V): CB 31.543 31.543 31.429 0.114 RESID 213 (V): H 8.302 8.302 7.372 0.930 RESID 214 (M): N 117.106 117.106 117.075 0.031 RESID 214 (M): HA 4.050 4.050 4.316 -0.267 RESID 214 (M): C 179.115 179.115 178.427 0.688 RESID 214 (M): CA 58.016 58.016 57.754 0.262 RESID 214 (M): CB 30.286 30.286 31.628 -1.342 RESID 214 (M): H 8.374 8.374 7.384 0.990 RESID 215 (R): N 119.366 119.366 118.369 0.997 RESID 215 (R): HA 3.925 3.925 4.073 -0.148 RESID 215 (R): C 178.995 178.995 178.387 0.608 RESID 215 (R): CA 59.685 59.685 58.009 1.676 RESID 215 (R): CB 29.673 29.673 28.811 0.862 RESID 215 (R): H 8.214 8.214 7.784 0.430 RESID 216 (Y): N 119.622 119.622 120.812 -1.190 RESID 216 (Y): HA 4.113 4.113 4.325 -0.212 RESID 216 (Y): C 179.316 179.316 176.482 2.834 RESID 216 (Y): CA 62.067 62.067 60.385 1.682 RESID 216 (Y): CB 38.004 38.004 38.082 -0.078 RESID 216 (Y): H 7.561 7.561 7.485 0.076 RESID 217 (L): N 119.966 119.966 119.593 0.373 RESID 217 (L): HA 3.486 3.486 3.545 -0.059 RESID 217 (L): C 179.705 179.705 178.853 0.852 RESID 217 (L): CA 57.590 57.590 57.341 0.249 RESID 217 (L): CB 40.983 40.983 41.232 -0.249 RESID 217 (L): H 8.656 8.656 7.648 1.008 RESID 218 (Q): N 117.026 117.026 117.941 -0.915 RESID 218 (Q): HA 3.985 3.985 3.945 0.040 RESID 218 (Q): C 177.092 177.092 178.443 -1.351 RESID 218 (Q): CA 57.702 57.702 58.185 -0.483 RESID 218 (Q): CB 28.273 28.273 27.613 0.660 RESID 218 (Q): H 7.808 7.808 7.527 0.281 RESID 219 (T): N 109.130 109.130 113.967 -4.837 RESID 219 (T): HA 4.180 4.180 4.120 0.060 RESID 219 (T): C 174.675 174.675 175.081 -0.406 RESID 219 (T): CA 62.634 62.634 63.978 -1.344 RESID 219 (T): CB 69.779 69.779 68.371 1.408 RESID 219 (T): H 7.553 7.553 7.526 0.027 RESID 220 (L): N 121.510 121.510 123.574 -2.064 RESID 220 (L): HA 4.133 4.133 4.537 -0.404 RESID 220 (L): C 176.562 176.562 176.342 0.220 RESID 220 (L): CA 54.529 54.529 53.948 0.581 RESID 220 (L): CB 41.418 41.418 40.452 0.966 RESID 220 (L): H 6.886 6.886 7.816 -0.930 N HA C CA CB H RESID 83 (S): -2.069 -0.072 -1.070 0.799 -0.160 -0.798 RESID 84 (K): -1.907 ----- 0.470 -1.230 0.885 -0.753 RESID 85 (D): -0.825 ----- ----- ----- ----- -0.126 RESID 86 (Y): -5.815 -0.167 ----- -0.917 1.005 -0.106 RESID 87 (D): -1.585 0.113 0.623 2.406 0.166 0.173 RESID 88 (V): -0.975 -0.075 -1.187 -0.665 0.245 0.645 RESID 89 (C): 0.644 -0.169 2.086 -0.170 -1.624 0.084 RESID 90 (V): 2.238 0.086 -0.774 1.640 0.315 0.410 RESID 91 (C): -0.135 0.340 -0.672 -1.223 1.718 0.567 RESID 92 (H): 1.955 0.643 0.305 -0.685 3.700 0.579 RESID 93 (S): 3.500 ----- ----- 2.188 0.853 2.090 RESID 94 (E): ----- 0.117 0.842 1.558 -0.006 ----- RESID 95 (E): -2.317 0.160 -0.019 -0.136 1.205 0.820 RESID 96 (D): -0.512 0.244 -2.624 -0.189 1.316 -0.141 RESID 97 (L): 0.251 -0.914 -0.821 0.496 0.640 -0.470 RESID 98 (V): -1.328 -0.257 -0.182 1.483 0.166 0.256 RESID 99 (A): -1.291 0.107 0.471 -0.145 0.093 -0.026 RESID 100 (A): -1.412 0.478 -0.147 0.117 0.969 -0.307 RESID 101 (Q): 1.123 -0.216 1.644 -0.074 -0.283 0.730 RESID 102 (D): 1.007 -0.013 0.740 0.887 -1.149 1.271 RESID 103 (L): 2.849 -0.941 -0.750 -0.133 -2.057 0.396 RESID 104 (V): 2.173 -0.483 0.069 2.300 -0.273 0.110 RESID 105 (S): -0.437 -0.054 1.979 0.978 -0.222 0.692 RESID 106 (Y): 4.267 -0.135 0.182 -0.600 0.237 0.837 RESID 107 (L): 1.219 -0.441 0.276 0.179 -0.617 0.931 RESID 108 (E): -0.125 0.439 0.768 0.635 0.319 0.097 RESID 109 (G): -1.668 ----- 1.017 0.510 ----- 0.230 RESID 111 (T): ----- -0.384 ----- 1.281 0.041 ----- RESID 112 (A): ----- 0.088 -1.037 0.379 0.250 ----- RESID 113 (S): 2.092 -0.066 1.260 -0.244 0.169 -0.240 RESID 114 (L): -1.363 -0.622 0.099 -0.336 -1.722 -0.715 RESID 115 (R): -2.480 0.280 1.693 -0.702 -1.457 1.028 RESID 116 (A): 4.683 1.165 -2.334 -0.624 3.669 1.488 RESID 117 (F): -2.602 -0.200 -0.710 -0.249 -0.355 -0.297 RESID 118 (L): 5.179 ----- -0.575 -0.770 -4.704 0.026 RESID 119 (Q): ----- ----- ----- 2.061 ----- ----- RESID 120 (L): 6.244 -0.252 -1.106 -0.753 -0.392 0.470 RESID 121 (R): -0.342 -0.865 0.259 -1.502 -1.372 -0.504 RESID 122 (D): 2.615 -0.412 ----- 0.198 -2.391 -1.290 RESID 123 (A): -0.559 -0.033 -0.153 -0.596 0.262 -0.175 RESID 124 (T): -1.876 -0.264 -0.528 1.082 0.217 -0.074 RESID 128 (A): ----- -0.482 0.666 0.686 0.114 ----- RESID 129 (I): 1.613 -0.056 2.065 -0.906 -0.129 -0.111 RESID 130 (V): 0.899 0.013 1.415 0.311 -0.625 0.136 RESID 136 (A): ----- 0.305 ----- -0.308 1.069 ----- RESID 137 (L): 0.071 ----- ----- ----- 0.306 0.029 RESID 139 (S): ----- 0.249 -2.331 -1.386 0.972 ----- RESID 140 (S): -3.238 0.971 0.161 -3.317 2.399 -0.186 RESID 141 (H): 1.680 -0.195 0.135 1.942 0.943 -1.335 RESID 142 (C): -6.804 0.722 1.815 -1.433 1.309 0.382 RESID 143 (R): 1.095 0.275 -0.016 -0.396 -1.725 0.814 RESID 144 (V): 1.505 0.606 1.146 -0.909 2.047 0.709 RESID 145 (L): -3.443 -0.331 -2.405 -0.468 -1.074 -0.157 RESID 146 (L): 5.501 -0.293 -2.430 -0.451 -1.127 0.516 RESID 147 (I): 9.405 -1.691 -2.792 4.128 -5.539 1.226 RESID 148 (T): 7.892 ----- -0.022 -0.487 0.232 -1.364 RESID 149 (P): ----- -0.286 1.513 0.839 -0.226 ----- RESID 150 (G): -1.089 ----- 0.720 0.924 ----- -0.014 RESID 151 (F): 3.369 -0.218 -1.001 2.297 1.130 0.082 RESID 152 (L): -4.419 -0.128 -0.759 -1.576 -0.364 -0.312 RESID 153 (Q): -0.724 0.093 -1.591 -1.978 0.929 -0.592 RESID 154 (D): 3.442 0.443 -2.264 -3.518 1.886 0.061 RESID 155 (P): ----- -0.396 0.654 -0.478 0.222 ----- RESID 156 (W): -0.496 -0.236 0.360 1.562 -0.477 -0.087 RESID 157 (C): 1.184 1.081 -0.799 2.511 -0.496 -0.943 RESID 158 (K): -3.750 -0.454 0.405 1.508 0.062 0.154 RESID 159 (Y): 3.095 -0.199 -1.139 0.223 -0.992 -0.141 RESID 160 (Q): -1.096 -0.788 1.331 -1.050 -1.513 0.069 RESID 161 (M): 0.822 -0.772 -1.143 1.994 1.443 -0.453 RESID 162 (L): 0.676 -0.205 2.875 0.196 0.928 0.694 RESID 163 (Q): 0.866 -0.529 0.213 0.136 0.310 0.153 RESID 164 (A): -0.505 -0.220 1.404 0.321 -0.148 -0.128 RESID 165 (L): -1.239 -0.303 -0.870 -1.083 -1.428 0.231 RESID 166 (T): 4.044 -0.162 -1.557 -0.713 -0.877 -0.200 RESID 167 (E): -1.711 -0.165 0.966 0.728 1.785 -0.119 RESID 168 (A): 2.668 -0.285 -1.029 1.699 -1.212 0.354 RESID 170 (G): ----- ----- ----- 0.477 ----- ----- RESID 171 (A): -0.697 -0.324 0.655 0.173 -0.508 -0.328 RESID 172 (E): 2.123 -0.022 -0.718 0.811 0.307 0.655 RESID 173 (G): -1.339 ----- -1.373 -0.234 ----- -0.148 RESID 174 (C): -2.516 -0.012 -1.316 0.299 -0.060 -0.272 RESID 175 (T): 7.106 -0.061 -0.887 2.480 -1.296 0.100 RESID 176 (I): 11.590 -0.131 -0.949 0.788 2.521 1.431 RESID 177 (P): ----- -0.093 -2.186 -0.825 -0.510 ----- RESID 178 (L): 2.904 0.316 -1.271 -0.035 0.514 1.045 RESID 179 (L): 0.610 -0.064 0.251 -0.457 -5.026 0.911 RESID 180 (S): 2.285 ----- -0.677 -0.794 0.198 -0.213 RESID 181 (G): ----- ----- 1.008 0.750 ----- ----- RESID 182 (L): -2.453 -0.385 0.549 0.293 -0.697 -0.535 RESID 185 (A): ----- -0.268 1.354 1.612 1.135 ----- RESID 186 (A): -3.919 0.093 0.032 -1.473 -0.092 0.203 RESID 187 (Y): 4.338 -0.824 0.872 1.449 -1.913 0.489 RESID 189 (P): ----- -0.166 0.583 -0.286 -0.199 ----- RESID 190 (E): 1.038 -0.266 -0.802 1.064 -0.510 1.018 RESID 191 (L): -3.637 -0.269 ----- 0.355 1.248 -0.073 RESID 197 (V): ----- ----- ----- ----- -4.717 ----- RESID 198 (D): ----- -0.275 0.256 0.349 -1.858 ----- RESID 199 (G): 8.313 ----- 0.438 1.423 ----- 0.210 RESID 200 (R): -0.871 ----- 0.124 0.452 0.342 -0.026 RESID 203 (D): ----- 0.374 1.064 -0.988 -1.609 ----- RESID 204 (G): -1.109 ----- -1.321 0.753 ----- -0.579 RESID 205 (G): -4.484 ----- 0.119 1.398 ----- -0.568 RESID 206 (F): -3.521 ----- 0.502 -2.249 -5.284 -0.734 RESID 207 (R): ----- 0.249 ----- 2.333 -0.094 ----- RESID 208 (Q): -1.092 0.001 2.330 0.471 1.286 0.298 RESID 209 (V): 5.318 -0.022 -0.629 1.615 0.376 0.998 RESID 210 (K): 0.433 -0.451 -0.428 1.537 -0.264 0.175 RESID 211 (E): -1.476 -0.192 0.528 0.742 -0.107 1.239 RESID 212 (A): 0.220 -0.003 1.046 0.197 -0.358 0.193 RESID 213 (V): 2.691 -0.018 1.352 1.293 0.114 0.930 RESID 214 (M): 0.031 -0.267 0.688 0.262 -1.342 0.990 RESID 215 (R): 0.997 -0.148 0.608 1.676 0.862 0.430 RESID 216 (Y): -1.190 -0.212 2.834 1.682 -0.078 0.076 RESID 217 (L): 0.373 -0.059 0.852 0.249 -0.249 1.008 RESID 218 (Q): -0.915 0.040 -1.351 -0.483 0.660 0.281 RESID 219 (T): -4.837 0.060 -0.406 -1.344 1.408 0.027 RESID 220 (L): -2.064 -0.404 0.220 0.581 0.966 -0.930 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 99 Average Difference: -0.464 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 115 Average Difference: 0.089 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 106 Average Difference: -0.001 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 115 Average Difference: -0.252 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 108 Average Difference: 0.156 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 99 Average Difference: -0.158 +/- 0.634 ppm