For BMRB entry 17992: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.651 0.087 RESID 8 (H): CA 55.776 55.776 55.885 -0.109 RESID 8 (H): CB 29.344 29.344 30.515 -1.171 RESID 8 (H): H 8.686 8.686 8.219 0.467 RESID 9 (A): N 124.079 124.079 127.220 -3.141 RESID 9 (A): HA 4.387 4.387 4.272 0.115 RESID 9 (A): CA 53.287 53.287 53.029 0.258 RESID 9 (A): CB 19.175 19.175 20.250 -1.075 RESID 9 (A): H 8.457 8.457 8.428 0.029 RESID 10 (M): N 120.430 120.430 119.310 1.120 RESID 10 (M): HA 4.390 4.390 4.351 0.039 RESID 10 (M): CA 57.753 57.753 57.965 -0.212 RESID 10 (M): CB 32.355 32.355 32.695 -0.340 RESID 10 (M): H 8.545 8.545 8.470 0.075 RESID 11 (V): N 119.159 119.159 117.170 1.989 RESID 11 (V): HA 4.016 4.016 3.959 0.057 RESID 11 (V): CA 65.271 65.271 64.335 0.936 RESID 11 (V): CB 31.611 31.611 31.618 -0.007 RESID 11 (V): H 8.339 8.339 7.971 0.368 RESID 12 (I): N 119.461 119.461 119.307 0.154 RESID 12 (I): HA 3.953 3.953 3.927 0.026 RESID 12 (I): CA 64.334 64.334 62.923 1.411 RESID 12 (I): CB 37.496 37.496 38.283 -0.787 RESID 12 (I): H 7.705 7.705 7.801 -0.096 RESID 13 (D): N 119.460 119.460 119.429 0.031 RESID 13 (D): HA 4.384 4.384 4.613 -0.229 RESID 13 (D): CA 57.524 57.524 55.799 1.725 RESID 13 (D): CB 39.412 39.412 40.914 -1.502 RESID 13 (D): H 8.172 8.172 7.723 0.449 RESID 14 (H): N 116.421 116.421 117.325 -0.904 RESID 14 (H): HA 4.540 4.540 4.491 0.049 RESID 14 (H): CA 58.748 58.748 59.243 -0.495 RESID 14 (H): CB 28.652 28.652 30.567 -1.915 RESID 14 (H): H 8.138 8.138 7.992 0.146 RESID 15 (I): N 119.970 119.970 119.972 -0.002 RESID 15 (I): HA 3.808 3.808 3.863 -0.055 RESID 15 (I): CA 65.404 65.404 64.529 0.874 RESID 15 (I): CB 37.787 37.787 37.699 0.088 RESID 15 (I): H 8.224 8.224 7.662 0.562 RESID 16 (L): N 118.635 118.635 121.446 -2.811 RESID 16 (L): HA 3.992 3.992 2.901 1.091 RESID 16 (L): CA 58.786 58.786 57.297 1.489 RESID 16 (L): H 8.480 8.480 7.784 0.696 RESID 17 (K): N 118.257 118.257 118.046 0.211 RESID 17 (K): HA 4.094 4.094 3.947 0.147 RESID 17 (K): CA 59.882 59.882 59.174 0.708 RESID 17 (K): CB 32.216 32.216 31.819 0.397 RESID 17 (K): H 8.098 8.098 7.949 0.149 RESID 18 (C): N 117.220 117.220 118.061 -0.841 RESID 18 (C): HA 4.329 4.329 4.311 0.018 RESID 18 (C): CA 63.218 63.218 62.071 1.147 RESID 18 (C): CB 26.822 26.822 27.127 -0.305 RESID 18 (C): H 7.899 7.899 8.120 -0.221 RESID 19 (V): N 118.929 118.929 119.696 -0.767 RESID 19 (V): HA 3.725 3.725 4.016 -0.291 RESID 19 (V): CA 67.080 67.080 64.416 2.664 RESID 19 (V): CB 32.057 32.057 31.627 0.430 RESID 19 (V): H 8.352 8.352 7.404 0.948 RESID 20 (F): N 120.244 120.244 120.080 0.164 RESID 20 (F): HA 4.274 4.274 4.366 -0.092 RESID 20 (F): CA 61.626 61.626 59.786 1.840 RESID 20 (F): CB 39.080 39.080 38.917 0.163 RESID 20 (F): H 8.791 8.791 8.863 -0.072 RESID 21 (D): N 118.761 118.761 120.409 -1.648 RESID 21 (D): HA 4.363 4.363 4.348 0.015 RESID 21 (D): CA 57.517 57.517 57.605 -0.088 RESID 21 (D): CB 40.068 40.068 40.908 -0.840 RESID 21 (D): H 8.705 8.705 7.927 0.778 RESID 22 (K): N 118.200 118.200 119.836 -1.636 RESID 22 (K): HA 4.194 4.194 4.147 0.047 RESID 22 (K): CA 58.593 58.593 58.689 -0.096 RESID 22 (K): CB 32.299 32.299 32.543 -0.244 RESID 22 (K): H 7.810 7.810 7.602 0.208 RESID 23 (I): N 118.534 118.534 119.770 -1.236 RESID 23 (I): HA 3.781 3.781 3.706 0.075 RESID 23 (I): CA 65.096 65.096 64.547 0.549 RESID 23 (I): H 8.351 8.351 7.683 0.668 RESID 24 (C): N 117.155 117.155 115.581 1.574 RESID 24 (C): HA 4.049 4.049 4.281 -0.232 RESID 24 (C): CA 63.499 63.499 61.492 2.007 RESID 24 (C): CB 26.626 26.626 27.031 -0.405 RESID 24 (C): H 8.203 8.203 7.667 0.536 RESID 25 (K): N 119.995 119.995 121.771 -1.776 RESID 25 (K): CA 58.762 58.762 59.282 -0.520 RESID 25 (K): CB 32.385 32.385 32.590 -0.205 RESID 25 (K): H 7.760 7.760 7.360 0.400 RESID 26 (I): N 119.168 119.168 119.235 -0.067 RESID 26 (I): HA 3.974 3.974 3.743 0.231 RESID 26 (I): CA 64.106 64.106 63.933 0.173 RESID 26 (I): CB 37.556 37.556 37.786 -0.230 RESID 26 (I): H 8.055 8.055 8.426 -0.371 RESID 27 (G): N 108.257 108.257 106.416 1.841 RESID 27 (G): CA 46.989 46.989 47.453 -0.464 RESID 27 (G): H 8.568 8.568 7.886 0.682 RESID 28 (T): N 112.727 112.727 114.859 -2.132 RESID 28 (T): HA 3.912 3.912 4.303 -0.391 RESID 28 (T): CA 64.717 64.717 63.259 1.458 RESID 28 (T): CB 69.375 69.375 68.859 0.516 RESID 28 (T): H 8.059 8.059 7.590 0.469 RESID 29 (E): N 120.068 120.068 121.869 -1.801 RESID 29 (E): CA 57.604 57.604 59.166 -1.562 RESID 29 (E): CB 29.093 29.093 29.239 -0.146 RESID 29 (E): H 8.113 8.113 7.898 0.215 RESID 30 (S): N 114.882 114.882 114.749 0.133 RESID 30 (S): HA 4.374 4.374 4.292 0.082 RESID 30 (S): CA 60.353 60.353 61.110 -0.757 RESID 30 (S): H 8.060 8.060 8.166 -0.106 RESID 31 (V): N 122.098 122.098 119.968 2.130 RESID 31 (V): HA 4.017 4.017 3.778 0.239 RESID 31 (V): CA 64.627 64.627 65.856 -1.229 RESID 31 (V): CB 31.985 31.985 31.417 0.568 RESID 31 (V): H 8.127 8.127 7.883 0.244 RESID 32 (E): N 120.280 120.280 120.278 0.002 RESID 32 (E): HA 4.318 4.318 4.111 0.207 RESID 32 (E): CA 57.887 57.887 59.276 -1.389 RESID 32 (E): CB 28.653 28.653 29.364 -0.711 RESID 32 (E): H 8.243 8.243 7.315 0.928 RESID 33 (A): N 121.715 121.715 121.265 0.450 RESID 33 (A): HA 4.189 4.189 3.904 0.285 RESID 33 (A): CA 54.724 54.724 54.232 0.492 RESID 33 (A): CB 18.728 18.728 18.124 0.604 RESID 33 (A): H 8.218 8.218 7.516 0.702 RESID 34 (G): N 104.656 104.656 105.525 -0.869 RESID 34 (G): CA 47.074 47.074 46.259 0.815 RESID 34 (G): H 8.308 8.308 7.979 0.329 RESID 35 (R): N 119.958 119.958 121.475 -1.517 RESID 35 (R): HA 4.276 4.276 4.314 -0.038 RESID 35 (R): CA 58.025 58.025 56.258 1.767 RESID 35 (R): CB 30.289 30.289 29.798 0.491 RESID 35 (R): H 7.975 7.975 7.318 0.657 RESID 36 (L): N 118.931 118.931 121.012 -2.081 RESID 36 (L): HA 4.224 4.224 4.113 0.111 RESID 36 (L): CA 57.803 57.803 57.952 -0.149 RESID 36 (L): CB 42.193 42.193 41.562 0.631 RESID 36 (L): H 7.958 7.958 8.611 -0.653 RESID 37 (I): N 118.087 118.087 118.455 -0.368 RESID 37 (I): HA 3.931 3.931 3.660 0.271 RESID 37 (I): CA 63.859 63.859 63.435 0.424 RESID 37 (I): CB 38.039 38.039 37.441 0.598 RESID 37 (I): H 7.904 7.904 7.521 0.383 RESID 38 (E): N 120.989 120.989 119.599 1.390 RESID 38 (E): HA 4.231 4.231 3.977 0.255 RESID 38 (E): CA 58.445 58.445 59.645 -1.200 RESID 38 (E): CB 29.011 29.011 29.372 -0.361 RESID 38 (E): H 8.041 8.041 7.408 0.633 RESID 39 (L): N 120.111 120.111 119.277 0.834 RESID 39 (L): HA 4.271 4.271 4.001 0.270 RESID 39 (L): CA 57.411 57.411 57.501 -0.090 RESID 39 (L): CB 42.295 42.295 41.337 0.958 RESID 39 (L): H 8.173 8.173 7.721 0.452 RESID 40 (S): N 113.806 113.806 113.518 0.288 RESID 40 (S): HA 4.312 4.312 4.135 0.177 RESID 40 (S): CA 60.406 60.406 60.675 -0.269 RESID 40 (S): CB 63.646 63.646 63.181 0.465 RESID 40 (S): H 8.031 8.031 7.620 0.411 RESID 41 (Q): N 120.139 120.139 118.262 1.877 RESID 41 (Q): HA 4.396 4.396 4.232 0.164 RESID 41 (Q): CA 56.601 56.601 57.362 -0.761 RESID 41 (Q): CB 29.385 29.385 29.869 -0.484 RESID 41 (Q): H 7.956 7.956 7.846 0.110 RESID 42 (E): N 119.728 119.728 115.642 4.086 RESID 42 (E): HA 4.373 4.373 4.292 0.081 RESID 42 (E): CA 57.089 57.089 56.609 0.480 RESID 42 (E): CB 29.355 29.355 31.783 -2.428 RESID 42 (E): H 8.114 8.114 8.313 -0.199 RESID 43 (G): N 108.655 108.655 109.261 -0.606 RESID 43 (G): CA 45.623 45.623 45.691 -0.068 RESID 43 (G): H 8.325 8.325 7.882 0.443 RESID 44 (G): N 107.872 107.872 108.965 -1.093 RESID 44 (G): CA 45.487 45.487 45.640 -0.153 RESID 44 (G): H 8.105 8.105 7.865 0.240 RESID 48 (G): CA 45.395 45.395 43.712 1.683 RESID 49 (P): HA 4.469 4.469 4.468 0.001 RESID 49 (P): CA 65.430 65.430 64.361 1.069 RESID 49 (P): CB 32.321 32.321 31.866 0.455 RESID 50 (L): N 116.864 116.864 117.619 -0.755 RESID 50 (L): HA 4.202 4.202 4.406 -0.204 RESID 50 (L): CA 57.549 57.549 55.712 1.837 RESID 50 (L): CB 41.699 41.699 40.202 1.497 RESID 50 (L): H 8.336 8.336 8.115 0.221 RESID 51 (Y): N 118.433 118.433 122.026 -3.593 RESID 51 (Y): HA 4.165 4.165 4.225 -0.060 RESID 51 (Y): CA 61.034 61.034 60.973 0.061 RESID 51 (Y): CB 38.484 38.484 38.518 -0.034 RESID 51 (Y): H 7.765 7.765 7.739 0.026 RESID 52 (F): N 117.945 117.945 119.722 -1.777 RESID 52 (F): HA 4.260 4.260 3.868 0.392 RESID 52 (F): CA 61.251 61.251 61.267 -0.016 RESID 52 (F): CB 39.319 39.319 38.950 0.369 RESID 52 (F): H 7.873 7.873 7.923 -0.050 RESID 53 (V): N 117.468 117.468 118.342 -0.874 RESID 53 (V): HA 3.652 3.652 3.428 0.224 RESID 53 (V): CA 66.298 66.298 64.700 1.598 RESID 53 (V): CB 31.810 31.810 31.578 0.231 RESID 53 (V): H 7.864 7.864 7.583 0.281 RESID 54 (V): N 116.929 116.929 120.771 -3.842 RESID 54 (V): HA 3.702 3.702 3.756 -0.054 RESID 54 (V): CA 66.067 66.067 66.134 -0.067 RESID 54 (V): CB 31.801 31.801 31.297 0.504 RESID 54 (V): H 7.958 7.958 7.658 0.300 RESID 55 (N): N 115.543 115.543 117.203 -1.660 RESID 55 (N): HA 4.630 4.630 4.585 0.045 RESID 55 (N): CA 55.460 55.460 55.199 0.261 RESID 55 (N): CB 39.929 39.929 38.582 1.347 RESID 55 (N): H 7.823 7.823 7.998 -0.175 RESID 56 (V): N 116.125 116.125 118.405 -2.280 RESID 56 (V): HA 4.097 4.097 3.695 0.402 RESID 56 (V): CA 64.139 64.139 65.551 -1.412 RESID 56 (V): CB 32.003 32.003 32.209 -0.206 RESID 56 (V): H 7.664 7.664 7.085 0.579 RESID 57 (I): N 116.872 116.872 118.888 -2.016 RESID 57 (I): HA 4.009 4.009 3.712 0.297 RESID 57 (I): CA 63.550 63.550 64.564 -1.014 RESID 57 (I): CB 37.763 37.763 37.504 0.259 RESID 57 (I): H 7.587 7.587 7.673 -0.086 RESID 58 (E): N 118.190 118.190 120.623 -2.433 RESID 58 (E): HA 4.199 4.199 4.128 0.071 RESID 58 (E): CA 60.305 60.305 61.960 -1.655 RESID 58 (E): H 8.114 8.114 7.844 0.270 RESID 59 (P): HA 4.509 4.509 4.355 0.154 RESID 59 (P): CA 65.562 65.562 65.193 0.369 RESID 59 (P): CB 31.466 31.466 31.312 0.154 RESID 60 (C): N 115.035 115.035 117.951 -2.916 RESID 60 (C): HA 4.268 4.268 4.136 0.132 RESID 60 (C): CA 62.113 62.113 63.431 -1.318 RESID 60 (C): CB 26.990 26.990 27.658 -0.668 RESID 60 (C): H 7.913 7.913 7.563 0.350 RESID 61 (K): N 121.184 121.184 120.610 0.574 RESID 61 (K): HA 4.272 4.272 3.967 0.305 RESID 61 (K): CA 59.089 59.089 59.791 -0.702 RESID 61 (K): CB 32.428 32.428 32.034 0.394 RESID 61 (K): H 8.197 8.197 8.110 0.087 RESID 62 (K): N 118.253 118.253 117.551 0.702 RESID 62 (K): CA 57.844 57.844 58.679 -0.835 RESID 62 (K): CB 32.090 32.090 32.022 0.068 RESID 62 (K): H 7.982 7.982 7.928 0.054 RESID 63 (F): N 118.763 118.763 117.537 1.226 RESID 63 (F): HA 4.255 4.255 4.483 -0.228 RESID 63 (F): CA 60.534 60.534 59.107 1.427 RESID 63 (F): CB 39.150 39.150 39.233 -0.083 RESID 63 (F): H 8.155 8.155 7.583 0.572 RESID 64 (S): N 114.881 114.881 116.705 -1.824 RESID 64 (S): HA 4.268 4.268 3.471 0.797 RESID 64 (S): CA 61.588 61.588 61.922 -0.334 RESID 64 (S): CB 63.175 63.175 62.804 0.371 RESID 64 (S): H 8.218 8.218 8.032 0.186 RESID 65 (E): N 120.937 120.937 120.164 0.773 RESID 65 (E): HA 4.284 4.284 4.026 0.258 RESID 65 (E): CA 58.211 58.211 58.887 -0.676 RESID 65 (E): CB 28.962 28.962 29.410 -0.448 RESID 65 (E): H 8.067 8.067 7.722 0.345 RESID 66 (L): N 118.904 118.904 118.851 0.053 RESID 66 (L): HA 4.263 4.263 4.106 0.157 RESID 66 (L): CA 57.222 57.222 57.164 0.058 RESID 66 (L): CB 42.325 42.325 41.571 0.754 RESID 66 (L): H 8.003 8.003 8.010 -0.007 RESID 67 (T): N 108.190 108.190 108.953 -0.763 RESID 67 (T): HA 4.043 4.043 4.051 -0.008 RESID 67 (T): CA 64.579 64.579 64.856 -0.277 RESID 67 (T): CB 69.410 69.410 68.010 1.400 RESID 67 (T): H 7.783 7.783 7.365 0.418 RESID 68 (G): N 108.141 108.141 107.798 0.343 RESID 68 (G): CA 46.244 46.244 45.286 0.958 RESID 68 (G): H 7.964 7.964 7.568 0.396 RESID 69 (L): N 120.124 120.124 121.028 -0.904 RESID 69 (L): HA 4.352 4.352 4.578 -0.226 RESID 69 (L): CA 56.486 56.486 55.760 0.726 RESID 69 (L): CB 42.374 42.374 42.607 -0.233 RESID 69 (L): H 7.749 7.749 7.565 0.184 RESID 70 (V): N 115.546 115.546 117.661 -2.115 RESID 70 (V): HA 3.935 3.935 3.850 0.085 RESID 70 (V): CA 63.630 63.630 64.921 -1.291 RESID 70 (V): CB 32.264 32.264 32.418 -0.154 RESID 70 (V): H 7.607 7.607 7.539 0.068 RESID 71 (F): N 119.035 119.035 116.154 2.881 RESID 71 (F): HA 4.558 4.558 4.452 0.106 RESID 71 (F): CA 58.547 58.547 59.045 -0.498 RESID 71 (F): CB 39.300 39.300 39.434 -0.134 RESID 71 (F): H 7.618 7.618 7.976 -0.358 RESID 72 (Y): N 118.365 118.365 117.461 0.904 RESID 72 (Y): HA 4.579 4.579 4.635 -0.056 RESID 72 (Y): CA 58.097 58.097 59.334 -1.238 RESID 72 (Y): CB 39.244 39.244 40.768 -1.524 RESID 72 (Y): H 7.740 7.740 7.963 -0.223 RESID 73 (L): N 121.184 121.184 121.865 -0.681 RESID 73 (L): HA 4.575 4.575 4.731 -0.156 RESID 73 (L): CA 53.549 53.549 51.992 1.556 RESID 73 (L): CB 42.081 42.081 41.935 0.146 RESID 73 (L): H 7.713 7.713 7.983 -0.270 RESID 74 (P): HA 4.638 4.638 4.514 0.124 RESID 74 (P): CA 63.204 63.204 62.858 0.346 RESID 74 (P): CB 31.681 31.681 32.005 -0.324 RESID 75 (T): N 113.231 113.231 115.300 -2.069 RESID 75 (T): HA 4.339 4.339 4.476 -0.137 RESID 75 (T): CA 62.684 62.684 62.390 0.294 RESID 75 (T): H 8.217 8.217 8.183 0.034 RESID 76 (D): N 120.892 120.892 118.746 2.146 RESID 76 (D): HA 4.790 4.790 4.595 0.195 RESID 76 (D): CA 54.239 54.239 53.372 0.867 RESID 76 (D): CB 40.315 40.315 42.033 -1.718 RESID 76 (D): H 8.406 8.406 7.597 0.809 RESID 77 (S): N 115.861 115.861 114.263 1.598 RESID 77 (S): HA 4.345 4.345 4.211 0.134 RESID 77 (S): CA 60.528 60.528 59.432 1.096 RESID 77 (S): CB 63.812 63.812 63.318 0.494 RESID 77 (S): H 8.238 8.238 8.505 -0.267 RESID 78 (G): N 110.440 110.440 105.966 4.474 RESID 78 (G): CA 46.653 46.653 45.005 1.648 RESID 78 (G): H 8.570 8.570 7.706 0.864 RESID 79 (E): N 121.242 121.242 121.556 -0.314 RESID 79 (E): HA 4.320 4.320 4.095 0.225 RESID 79 (E): CA 58.018 58.018 59.351 -1.333 RESID 79 (E): CB 29.082 29.082 29.745 -0.663 RESID 79 (E): H 8.237 8.237 8.517 -0.280 RESID 80 (K): N 119.708 119.708 118.098 1.610 RESID 80 (K): HA 4.319 4.319 4.275 0.044 RESID 80 (K): CA 57.881 57.881 57.912 -0.031 RESID 80 (K): CB 32.746 32.746 31.962 0.784 RESID 80 (K): H 8.252 8.252 8.497 -0.245 RESID 81 (M): N 119.849 119.849 117.169 2.680 RESID 81 (M): HA 4.367 4.367 4.421 -0.054 RESID 81 (M): CA 57.845 57.845 58.528 -0.683 RESID 81 (M): CB 32.658 32.658 32.569 0.089 RESID 81 (M): H 8.419 8.419 7.732 0.687 RESID 82 (T): N 114.947 114.947 115.257 -0.310 RESID 82 (T): HA 4.132 4.132 4.021 0.111 RESID 82 (T): CA 65.377 65.377 66.109 -0.732 RESID 82 (T): CB 69.035 69.035 68.375 0.660 RESID 82 (T): H 8.115 8.115 8.336 -0.221 RESID 83 (E): N 121.416 121.416 119.164 2.252 RESID 83 (E): HA 4.373 4.373 4.276 0.097 RESID 83 (E): CA 58.064 58.064 58.552 -0.488 RESID 83 (E): CB 28.942 28.942 29.392 -0.451 RESID 83 (E): H 8.336 8.336 8.303 0.033 RESID 84 (S): N 115.783 115.783 115.991 -0.208 RESID 84 (S): HA 4.278 4.278 4.295 -0.017 RESID 84 (S): CA 61.685 61.685 60.980 0.705 RESID 84 (S): H 8.191 8.191 8.248 -0.057 RESID 85 (K): N 121.318 121.318 121.044 0.274 RESID 85 (K): HA 4.085 4.085 4.082 0.003 RESID 85 (K): CA 59.788 59.788 58.558 1.230 RESID 85 (K): CB 32.430 32.430 32.301 0.129 RESID 85 (K): H 8.113 8.113 7.579 0.534 RESID 86 (S): N 115.042 115.042 114.517 0.525 RESID 86 (S): HA 4.389 4.389 4.374 0.015 RESID 86 (S): CA 61.437 61.437 59.983 1.454 RESID 86 (S): CB 63.116 63.116 62.937 0.179 RESID 86 (S): H 8.066 8.066 7.711 0.355 RESID 87 (V): N 122.920 122.920 121.946 0.974 RESID 87 (V): HA 4.380 4.380 3.843 0.537 RESID 87 (V): CA 66.123 66.123 65.518 0.605 RESID 87 (V): CB 31.379 31.379 31.931 -0.552 RESID 87 (V): H 8.103 8.103 7.254 0.849 RESID 88 (L): N 119.501 119.501 118.194 1.307 RESID 88 (L): HA 4.122 4.122 4.100 0.022 RESID 88 (L): CA 57.906 57.906 56.953 0.953 RESID 88 (L): CB 41.944 41.944 41.463 0.481 RESID 88 (L): H 8.146 8.146 7.442 0.704 RESID 89 (K): N 120.285 120.285 119.608 0.677 RESID 89 (K): HA 4.095 4.095 4.079 0.016 RESID 89 (K): CA 59.887 59.887 59.186 0.701 RESID 89 (K): CB 32.226 32.226 32.632 -0.406 RESID 89 (K): H 8.245 8.245 7.647 0.598 RESID 90 (S): N 115.131 115.131 114.222 0.909 RESID 90 (S): HA 4.362 4.362 4.311 0.051 RESID 90 (S): CA 61.815 61.815 60.543 1.272 RESID 90 (S): H 8.037 8.037 7.819 0.218 RESID 91 (L): N 120.855 120.855 122.560 -1.705 RESID 91 (L): HA 4.148 4.148 4.192 -0.044 RESID 91 (L): CA 58.413 58.413 57.246 1.167 RESID 91 (L): CB 42.175 42.175 41.649 0.526 RESID 91 (L): H 8.445 8.445 7.237 1.208 RESID 92 (T): N 112.933 112.933 115.335 -2.402 RESID 92 (T): HA 3.904 3.904 3.856 0.048 RESID 92 (T): CA 67.390 67.390 66.754 0.636 RESID 92 (T): CB 69.367 69.367 68.344 1.022 RESID 92 (T): H 8.383 8.383 7.566 0.817 RESID 93 (E): N 120.387 120.387 120.592 -0.205 RESID 93 (E): CA 59.487 59.487 59.461 0.026 RESID 93 (E): CB 29.145 29.145 29.529 -0.384 RESID 93 (E): H 7.971 7.971 8.187 -0.216 RESID 94 (K): N 118.470 118.470 118.813 -0.343 RESID 94 (K): HA 4.166 4.166 4.201 -0.035 RESID 94 (K): CA 59.046 59.046 58.193 0.853 RESID 94 (K): CB 32.347 32.347 32.478 -0.131 RESID 94 (K): H 7.804 7.804 7.755 0.049 RESID 95 (L): N 118.397 118.397 118.406 -0.009 RESID 95 (L): HA 4.159 4.159 4.254 -0.095 RESID 95 (L): CA 57.877 57.877 56.725 1.151 RESID 95 (L): CB 41.949 41.949 41.899 0.050 RESID 95 (L): H 8.256 8.256 7.251 1.005 RESID 96 (K): N 117.747 117.747 119.357 -1.610 RESID 96 (K): HA 3.940 3.940 4.074 -0.134 RESID 96 (K): CA 60.282 60.282 59.084 1.198 RESID 96 (K): CB 32.349 32.349 32.065 0.284 RESID 96 (K): H 8.105 8.105 8.409 -0.304 RESID 97 (K): N 116.451 116.451 118.627 -2.176 RESID 97 (K): HA 4.167 4.167 4.219 -0.052 RESID 97 (K): CA 58.543 58.543 57.232 1.311 RESID 97 (K): CB 32.151 32.151 31.788 0.363 RESID 97 (K): H 7.520 7.520 7.855 -0.335 RESID 98 (I): N 117.587 117.587 121.567 -3.980 RESID 98 (I): HA 3.930 3.930 3.796 0.134 RESID 98 (I): CA 64.299 64.299 63.950 0.349 RESID 98 (I): CB 37.749 37.749 38.094 -0.345 RESID 98 (I): H 7.782 7.782 7.313 0.469 RESID 99 (V): N 116.989 116.989 115.372 1.617 RESID 99 (V): HA 3.825 3.825 3.684 0.141 RESID 99 (V): CA 65.963 65.963 65.062 0.900 RESID 99 (V): CB 31.482 31.482 31.413 0.069 RESID 99 (V): H 7.917 7.917 7.427 0.490 RESID 100 (E): N 116.782 116.782 118.509 -1.727 RESID 100 (E): HA 4.213 4.213 4.197 0.016 RESID 100 (E): CA 57.974 57.974 57.699 0.275 RESID 100 (E): CB 28.923 28.923 30.540 -1.617 RESID 100 (E): H 7.702 7.702 7.963 -0.261 RESID 101 (L): N 118.218 118.218 120.904 -2.686 RESID 101 (L): HA 4.155 4.155 4.300 -0.145 RESID 101 (L): CA 55.736 55.736 56.644 -0.908 RESID 101 (L): CB 43.039 43.039 43.536 -0.497 RESID 101 (L): H 7.751 7.751 7.782 -0.031 RESID 102 (I): N 119.412 119.412 111.593 7.819 RESID 102 (I): HA 3.727 3.727 4.603 -0.876 RESID 102 (I): CA 61.809 61.809 57.445 4.364 RESID 102 (I): H 7.559 7.559 7.850 -0.291 RESID 103 (P): HA 4.587 4.587 4.602 -0.015 RESID 103 (P): CA 64.289 64.289 63.023 1.266 RESID 103 (P): CB 31.886 31.886 32.598 -0.712 RESID 104 (S): N 112.794 112.794 116.924 -4.130 RESID 104 (S): HA 4.571 4.571 4.562 0.009 RESID 104 (S): CA 59.286 59.286 58.288 0.997 RESID 104 (S): CB 63.849 63.849 65.171 -1.323 RESID 104 (S): H 8.100 8.100 8.289 -0.189 RESID 105 (T): N 114.655 114.655 117.898 -3.243 RESID 105 (T): HA 4.318 4.318 4.116 0.202 RESID 105 (T): CA 64.056 64.056 63.039 1.017 RESID 105 (T): CB 69.861 69.861 68.620 1.241 RESID 105 (T): H 8.186 8.186 8.741 -0.555 RESID 106 (S): N 116.165 116.165 119.160 -2.995 RESID 106 (S): HA 4.344 4.344 4.392 -0.048 RESID 106 (S): CA 60.864 60.864 59.211 1.653 RESID 106 (S): CB 63.462 63.462 63.267 0.195 RESID 106 (S): H 8.200 8.200 8.684 -0.484 RESID 107 (S): N 116.732 116.732 116.591 0.141 RESID 107 (S): HA 4.413 4.413 4.438 -0.025 RESID 107 (S): CA 60.051 60.051 59.932 0.119 RESID 107 (S): CB 63.921 63.921 63.512 0.409 RESID 107 (S): H 8.114 8.114 7.940 0.174 RESID 108 (A): N 122.523 122.523 123.892 -1.369 RESID 108 (A): HA 4.434 4.434 4.394 0.040 RESID 108 (A): CA 53.482 53.482 54.087 -0.605 RESID 108 (A): CB 19.331 19.331 18.218 1.113 RESID 108 (A): H 8.022 8.022 8.155 -0.133 RESID 109 (V): N 117.146 117.146 120.611 -3.465 RESID 109 (V): HA 3.788 3.788 3.810 -0.022 RESID 109 (V): CA 66.835 66.835 68.149 -1.314 RESID 109 (V): H 7.829 7.829 7.725 0.104 RESID 110 (P): HA 4.480 4.480 4.365 0.115 RESID 110 (P): CA 65.445 65.445 65.039 0.406 RESID 110 (P): CB 31.379 31.379 31.277 0.102 RESID 111 (L): N 117.393 117.393 119.771 -2.378 RESID 111 (L): HA 4.213 4.213 4.223 -0.010 RESID 111 (L): CA 57.782 57.782 56.953 0.829 RESID 111 (L): CB 42.448 42.448 41.697 0.751 RESID 111 (L): H 7.538 7.538 7.342 0.196 RESID 112 (I): N 117.001 117.001 115.490 1.511 RESID 112 (I): HA 4.001 4.001 3.880 0.121 RESID 112 (I): CA 64.626 64.626 64.763 -0.137 RESID 112 (I): H 8.118 8.118 8.415 -0.297 RESID 113 (G): N 106.840 106.840 108.660 -1.820 RESID 113 (G): CA 47.772 47.772 47.160 0.612 RESID 113 (G): H 8.409 8.409 8.011 0.398 RESID 114 (K): N 120.736 120.736 121.020 -0.284 RESID 114 (K): HA 4.120 4.120 4.153 -0.033 RESID 114 (K): CA 59.138 59.138 58.505 0.633 RESID 114 (K): H 7.847 7.847 7.825 0.022 RESID 115 (Y): N 117.055 117.055 119.949 -2.894 RESID 115 (Y): HA 4.272 4.272 4.299 -0.027 RESID 115 (Y): CA 60.430 60.430 61.364 -0.934 RESID 115 (Y): H 7.891 7.891 7.775 0.116 RESID 116 (M): H 8.170 8.170 8.709 -0.539 RESID 117 (L): N 117.768 117.768 118.678 -0.910 RESID 117 (L): HA 3.909 3.909 4.028 -0.119 RESID 117 (L): CA 58.594 58.594 57.180 1.414 RESID 117 (L): CB 41.336 41.336 41.696 -0.360 RESID 117 (L): H 7.781 7.781 7.685 0.096 RESID 118 (F): N 118.204 118.204 120.422 -2.218 RESID 118 (F): HA 4.428 4.428 4.129 0.299 RESID 118 (F): CA 60.735 60.735 61.519 -0.784 RESID 118 (F): H 8.024 8.024 7.697 0.327 RESID 119 (T): N 114.941 114.941 114.028 0.913 RESID 119 (T): HA 3.972 3.972 4.082 -0.110 RESID 119 (T): CA 67.518 67.518 66.323 1.195 RESID 119 (T): CB 69.194 69.194 68.153 1.041 RESID 119 (T): H 8.171 8.171 7.962 0.209 RESID 120 (K): N 121.758 121.758 121.560 0.198 RESID 120 (K): HA 3.980 3.980 4.013 -0.033 RESID 120 (K): CA 60.810 60.810 59.105 1.705 RESID 120 (K): CB 32.515 32.515 32.212 0.303 RESID 120 (K): H 8.359 8.359 7.387 0.972 RESID 121 (E): N 117.504 117.504 118.935 -1.431 RESID 121 (E): HA 4.214 4.214 4.019 0.195 RESID 121 (E): CA 59.240 59.240 59.137 0.103 RESID 121 (E): CB 28.383 28.383 29.691 -1.308 RESID 121 (E): H 8.222 8.222 8.032 0.190 RESID 122 (F): N 121.586 121.586 120.553 1.033 RESID 122 (F): HA 4.294 4.294 4.077 0.217 RESID 122 (F): CA 61.574 61.574 61.494 0.080 RESID 122 (F): CB 39.359 39.359 39.157 0.202 RESID 122 (F): H 8.562 8.562 8.063 0.499 RESID 123 (V): N 121.558 121.558 119.537 2.021 RESID 123 (V): HA 3.516 3.516 3.641 -0.125 RESID 123 (V): CA 67.608 67.608 65.917 1.691 RESID 123 (V): CB 31.461 31.461 31.282 0.179 RESID 123 (V): H 8.784 8.784 7.608 1.176 RESID 124 (E): N 118.314 118.314 120.366 -2.052 RESID 124 (E): HA 4.042 4.042 3.970 0.072 RESID 124 (E): CA 60.207 60.207 59.280 0.927 RESID 124 (E): CB 28.425 28.425 29.258 -0.833 RESID 124 (E): H 8.564 8.564 8.252 0.312 RESID 125 (S): N 114.779 114.779 115.373 -0.594 RESID 125 (S): HA 4.265 4.265 3.995 0.270 RESID 125 (S): CA 62.342 62.342 61.376 0.966 RESID 125 (S): CB 63.162 63.162 61.933 1.229 RESID 125 (S): H 8.348 8.348 8.195 0.153 RESID 126 (S): N 118.464 118.464 117.989 0.475 RESID 126 (S): HA 4.069 4.069 4.296 -0.227 RESID 126 (S): CA 62.846 62.846 61.736 1.110 RESID 126 (S): H 8.144 8.144 7.786 0.358 RESID 127 (I): N 124.705 124.705 121.419 3.286 RESID 127 (I): HA 3.681 3.681 4.051 -0.370 RESID 127 (I): CA 65.641 65.641 63.553 2.088 RESID 127 (I): CB 38.034 38.034 38.001 0.033 RESID 127 (I): H 8.280 8.280 7.868 0.412 RESID 128 (K): N 119.907 119.907 120.269 -0.362 RESID 128 (K): CA 59.885 59.885 59.132 0.753 RESID 128 (K): CB 32.248 32.248 32.080 0.168 RESID 128 (K): H 7.741 7.741 7.656 0.085 RESID 129 (I): N 118.807 118.807 116.970 1.837 RESID 129 (I): HA 4.107 4.107 3.950 0.157 RESID 129 (I): CA 64.392 64.392 64.971 -0.579 RESID 129 (I): CB 38.050 38.050 38.596 -0.546 RESID 129 (I): H 8.215 8.215 8.107 0.108 RESID 130 (T): N 117.328 117.328 114.339 2.989 RESID 130 (T): HA 3.921 3.921 3.851 0.070 RESID 130 (T): CA 68.210 68.210 66.106 2.104 RESID 130 (T): H 7.988 7.988 7.645 0.343 RESID 131 (E): N 118.968 118.968 122.175 -3.207 RESID 131 (E): HA 3.978 3.978 3.989 -0.011 RESID 131 (E): CA 59.600 59.600 59.031 0.569 RESID 131 (E): H 8.439 8.439 8.144 0.295 RESID 132 (E): N 118.712 118.712 118.014 0.698 RESID 132 (E): HA 4.226 4.226 4.209 0.017 RESID 132 (E): CA 59.267 59.267 58.130 1.137 RESID 132 (E): CB 28.619 28.619 30.091 -1.472 RESID 132 (E): H 7.987 7.987 7.828 0.159 RESID 133 (V): N 120.060 120.060 120.053 0.007 RESID 133 (V): HA 3.867 3.867 3.969 -0.102 RESID 133 (V): CA 66.330 66.330 64.864 1.466 RESID 133 (V): CB 32.156 32.156 32.523 -0.367 RESID 133 (V): H 8.341 8.341 7.895 0.446 RESID 134 (I): N 119.699 119.699 120.537 -0.838 RESID 134 (I): HA 3.860 3.860 3.995 -0.135 RESID 134 (I): CA 65.184 65.184 61.851 3.333 RESID 134 (I): CB 37.902 37.902 37.899 0.003 RESID 134 (I): H 8.331 8.331 7.718 0.613 RESID 135 (N): N 117.396 117.396 116.235 1.161 RESID 135 (N): HA 4.675 4.675 4.662 0.013 RESID 135 (N): CA 55.505 55.505 55.330 0.175 RESID 135 (N): CB 39.127 39.127 39.015 0.112 RESID 135 (N): H 8.318 8.318 7.966 0.352 RESID 136 (T): N 111.419 111.419 110.704 0.715 RESID 136 (T): HA 4.308 4.308 4.426 -0.118 RESID 136 (T): CA 63.872 63.872 64.480 -0.608 RESID 136 (T): CB 69.779 69.779 70.003 -0.224 RESID 136 (T): H 8.006 8.006 7.535 0.471 RESID 137 (H): N 118.612 118.612 122.307 -3.695 RESID 137 (H): HA 4.703 4.703 4.492 0.211 RESID 137 (H): CA 56.460 56.460 59.115 -2.655 RESID 137 (H): CB 28.712 28.712 29.989 -1.277 RESID 137 (H): H 8.013 8.013 8.328 -0.315 RESID 138 (H): N 118.709 118.709 116.074 2.635 RESID 138 (H): HA 4.826 4.826 4.184 0.642 RESID 138 (H): CA 55.514 55.514 57.925 -2.410 RESID 138 (H): CB 29.246 29.246 30.212 -0.966 RESID 138 (H): H 8.169 8.169 7.847 0.322 RESID 139 (R): N 123.025 123.025 118.973 4.052 RESID 139 (R): HA 4.566 4.566 4.353 0.213 RESID 139 (R): CA 56.394 56.394 56.491 -0.097 RESID 139 (R): CB 31.021 31.021 30.785 0.236 RESID 139 (R): H 8.419 8.419 7.981 0.438 N HA C CA CB H RESID 9 (A): -3.141 0.115 ----- 0.258 -1.075 0.029 RESID 10 (M): 1.120 0.039 ----- -0.212 -0.340 0.075 RESID 11 (V): 1.989 0.057 ----- 0.936 -0.007 0.368 RESID 12 (I): 0.154 0.026 ----- 1.411 -0.787 -0.096 RESID 13 (D): 0.031 -0.229 ----- 1.725 -1.502 0.449 RESID 14 (H): -0.904 0.049 ----- -0.495 -1.915 0.146 RESID 15 (I): -0.002 -0.055 ----- 0.874 0.088 0.562 RESID 16 (L): -2.811 1.091 ----- 1.489 ----- 0.696 RESID 17 (K): 0.211 0.147 ----- 0.708 0.397 0.149 RESID 18 (C): -0.841 0.018 ----- 1.147 -0.305 -0.221 RESID 19 (V): -0.767 -0.291 ----- 2.664 0.430 0.948 RESID 20 (F): 0.164 -0.092 ----- 1.840 0.163 -0.072 RESID 21 (D): -1.648 0.015 ----- -0.088 -0.840 0.778 RESID 22 (K): -1.636 0.047 ----- -0.096 -0.244 0.208 RESID 23 (I): -1.236 0.075 ----- 0.549 ----- 0.668 RESID 24 (C): 1.574 -0.232 ----- 2.007 -0.405 0.536 RESID 25 (K): -1.776 ----- ----- -0.520 -0.205 0.400 RESID 26 (I): -0.067 0.231 ----- 0.173 -0.230 -0.371 RESID 27 (G): 1.841 ----- ----- -0.464 ----- 0.682 RESID 28 (T): -2.132 -0.391 ----- 1.458 0.516 0.469 RESID 29 (E): -1.801 ----- ----- -1.562 -0.146 0.215 RESID 30 (S): 0.133 0.082 ----- -0.757 ----- -0.106 RESID 31 (V): 2.130 0.239 ----- -1.229 0.568 0.244 RESID 32 (E): 0.002 0.207 ----- -1.389 -0.711 0.928 RESID 33 (A): 0.450 0.285 ----- 0.492 0.604 0.702 RESID 34 (G): -0.869 ----- ----- 0.815 ----- 0.329 RESID 35 (R): -1.517 -0.038 ----- 1.767 0.491 0.657 RESID 36 (L): -2.081 0.111 ----- -0.149 0.631 -0.653 RESID 37 (I): -0.368 0.271 ----- 0.424 0.598 0.383 RESID 38 (E): 1.390 0.255 ----- -1.200 -0.361 0.633 RESID 39 (L): 0.834 0.270 ----- -0.090 0.958 0.452 RESID 40 (S): 0.288 0.177 ----- -0.269 0.465 0.411 RESID 41 (Q): 1.877 0.164 ----- -0.761 -0.484 0.110 RESID 42 (E): 4.086 0.081 ----- 0.480 -2.428 -0.199 RESID 43 (G): -0.606 ----- ----- -0.068 ----- 0.443 RESID 44 (G): -1.093 ----- ----- -0.153 ----- 0.240 RESID 48 (G): ----- ----- ----- 1.683 ----- ----- RESID 49 (P): ----- 0.001 ----- 1.069 0.455 ----- RESID 50 (L): -0.755 -0.204 ----- 1.837 1.497 0.221 RESID 51 (Y): -3.593 -0.060 ----- 0.061 -0.034 0.026 RESID 52 (F): -1.777 0.392 ----- -0.016 0.369 -0.050 RESID 53 (V): -0.874 0.224 ----- 1.598 0.231 0.281 RESID 54 (V): -3.842 -0.054 ----- -0.067 0.504 0.300 RESID 55 (N): -1.660 0.045 ----- 0.261 1.347 -0.175 RESID 56 (V): -2.280 0.402 ----- -1.412 -0.206 0.579 RESID 57 (I): -2.016 0.297 ----- -1.014 0.259 -0.086 RESID 58 (E): -2.433 0.071 ----- -1.655 ----- 0.270 RESID 59 (P): ----- 0.154 ----- 0.369 0.154 ----- RESID 60 (C): -2.916 0.132 ----- -1.318 -0.668 0.350 RESID 61 (K): 0.574 0.305 ----- -0.702 0.394 0.087 RESID 62 (K): 0.702 ----- ----- -0.835 0.068 0.054 RESID 63 (F): 1.226 -0.228 ----- 1.427 -0.083 0.572 RESID 64 (S): -1.824 0.797 ----- -0.334 0.371 0.186 RESID 65 (E): 0.773 0.258 ----- -0.676 -0.448 0.345 RESID 66 (L): 0.053 0.157 ----- 0.058 0.754 -0.007 RESID 67 (T): -0.763 -0.008 ----- -0.277 1.400 0.418 RESID 68 (G): 0.343 ----- ----- 0.958 ----- 0.396 RESID 69 (L): -0.904 -0.226 ----- 0.726 -0.233 0.184 RESID 70 (V): -2.115 0.085 ----- -1.291 -0.154 0.068 RESID 71 (F): 2.881 0.106 ----- -0.498 -0.134 -0.358 RESID 72 (Y): 0.904 -0.056 ----- -1.238 -1.524 -0.223 RESID 73 (L): -0.681 -0.156 ----- 1.556 0.146 -0.270 RESID 74 (P): ----- 0.124 ----- 0.346 -0.324 ----- RESID 75 (T): -2.069 -0.137 ----- 0.294 ----- 0.034 RESID 76 (D): 2.146 0.195 ----- 0.867 -1.718 0.809 RESID 77 (S): 1.598 0.134 ----- 1.096 0.494 -0.267 RESID 78 (G): 4.474 ----- ----- 1.648 ----- 0.864 RESID 79 (E): -0.314 0.225 ----- -1.333 -0.663 -0.280 RESID 80 (K): 1.610 0.044 ----- -0.031 0.784 -0.245 RESID 81 (M): 2.680 -0.054 ----- -0.683 0.089 0.687 RESID 82 (T): -0.310 0.111 ----- -0.732 0.660 -0.221 RESID 83 (E): 2.252 0.097 ----- -0.488 -0.451 0.033 RESID 84 (S): -0.208 -0.017 ----- 0.705 ----- -0.057 RESID 85 (K): 0.274 0.003 ----- 1.230 0.129 0.534 RESID 86 (S): 0.525 0.015 ----- 1.454 0.179 0.355 RESID 87 (V): 0.974 0.537 ----- 0.605 -0.552 0.849 RESID 88 (L): 1.307 0.022 ----- 0.953 0.481 0.704 RESID 89 (K): 0.677 0.016 ----- 0.701 -0.406 0.598 RESID 90 (S): 0.909 0.051 ----- 1.272 ----- 0.218 RESID 91 (L): -1.705 -0.044 ----- 1.167 0.526 1.208 RESID 92 (T): -2.402 0.048 ----- 0.636 1.022 0.817 RESID 93 (E): -0.205 ----- ----- 0.026 -0.384 -0.216 RESID 94 (K): -0.343 -0.035 ----- 0.853 -0.131 0.049 RESID 95 (L): -0.009 -0.095 ----- 1.151 0.050 1.005 RESID 96 (K): -1.610 -0.134 ----- 1.198 0.284 -0.304 RESID 97 (K): -2.176 -0.052 ----- 1.311 0.363 -0.335 RESID 98 (I): -3.980 0.134 ----- 0.349 -0.345 0.469 RESID 99 (V): 1.617 0.141 ----- 0.900 0.069 0.490 RESID 100 (E): -1.727 0.016 ----- 0.275 -1.617 -0.261 RESID 101 (L): -2.686 -0.145 ----- -0.908 -0.497 -0.031 RESID 102 (I): 7.819 -0.876 ----- 4.364 ----- -0.291 RESID 103 (P): ----- -0.015 ----- 1.266 -0.712 ----- RESID 104 (S): -4.130 0.009 ----- 0.997 -1.323 -0.189 RESID 105 (T): -3.243 0.202 ----- 1.017 1.241 -0.555 RESID 106 (S): -2.995 -0.048 ----- 1.653 0.195 -0.484 RESID 107 (S): 0.141 -0.025 ----- 0.119 0.409 0.174 RESID 108 (A): -1.369 0.040 ----- -0.605 1.113 -0.133 RESID 109 (V): -3.465 -0.022 ----- -1.314 ----- 0.104 RESID 110 (P): ----- 0.115 ----- 0.406 0.102 ----- RESID 111 (L): -2.378 -0.010 ----- 0.829 0.751 0.196 RESID 112 (I): 1.511 0.121 ----- -0.137 ----- -0.297 RESID 113 (G): -1.820 ----- ----- 0.612 ----- 0.398 RESID 114 (K): -0.284 -0.033 ----- 0.633 ----- 0.022 RESID 115 (Y): -2.894 -0.027 ----- -0.934 ----- 0.116 RESID 116 (M): ----- ----- ----- ----- ----- -0.539 RESID 117 (L): -0.910 -0.119 ----- 1.414 -0.360 0.096 RESID 118 (F): -2.218 0.299 ----- -0.784 ----- 0.327 RESID 119 (T): 0.913 -0.110 ----- 1.195 1.041 0.209 RESID 120 (K): 0.198 -0.033 ----- 1.705 0.303 0.972 RESID 121 (E): -1.431 0.195 ----- 0.103 -1.308 0.190 RESID 122 (F): 1.033 0.217 ----- 0.080 0.202 0.499 RESID 123 (V): 2.021 -0.125 ----- 1.691 0.179 1.176 RESID 124 (E): -2.052 0.072 ----- 0.927 -0.833 0.312 RESID 125 (S): -0.594 0.270 ----- 0.966 1.229 0.153 RESID 126 (S): 0.475 -0.227 ----- 1.110 ----- 0.358 RESID 127 (I): 3.286 -0.370 ----- 2.088 0.033 0.412 RESID 128 (K): -0.362 ----- ----- 0.753 0.168 0.085 RESID 129 (I): 1.837 0.157 ----- -0.579 -0.546 0.108 RESID 130 (T): 2.989 0.070 ----- 2.104 ----- 0.343 RESID 131 (E): -3.207 -0.011 ----- 0.569 ----- 0.295 RESID 132 (E): 0.698 0.017 ----- 1.137 -1.472 0.159 RESID 133 (V): 0.007 -0.102 ----- 1.466 -0.367 0.446 RESID 134 (I): -0.838 -0.135 ----- 3.333 0.003 0.613 RESID 135 (N): 1.161 0.013 ----- 0.175 0.112 0.352 RESID 136 (T): 0.715 -0.118 ----- -0.608 -0.224 0.471 RESID 137 (H): -3.695 0.211 ----- -2.655 -1.277 -0.315 RESID 138 (H): 2.635 0.642 ----- -2.410 -0.966 0.322 RESID 139 (R): 4.052 0.213 ----- -0.097 0.236 0.438 DATA CS_STAT_INFO N RMS: 2.003 ppm Count: 121 Average Difference: 0.274 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 131 Average Difference: -0.074 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 128 Average Difference: -0.385 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 104 Average Difference: 0.065 +/- 0.749 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 123 Average Difference: -0.235 +/- 0.381 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.744 -0.006 RESID 8 (H): CA 55.776 55.776 54.808 0.968 RESID 8 (H): CB 29.344 29.344 29.783 -0.439 RESID 8 (H): H 8.686 8.686 7.463 1.223 RESID 9 (A): N 124.079 124.079 125.413 -1.334 RESID 9 (A): HA 4.387 4.387 4.396 -0.009 RESID 9 (A): CA 53.287 53.287 52.985 0.302 RESID 9 (A): CB 19.175 19.175 19.761 -0.586 RESID 9 (A): H 8.457 8.457 8.492 -0.035 RESID 10 (M): N 120.430 120.430 118.838 1.592 RESID 10 (M): HA 4.390 4.390 4.307 0.083 RESID 10 (M): CA 57.753 57.753 58.604 -0.851 RESID 10 (M): CB 32.355 32.355 33.135 -0.780 RESID 10 (M): H 8.545 8.545 8.169 0.376 RESID 11 (V): N 119.159 119.159 113.918 5.241 RESID 11 (V): HA 4.016 4.016 3.767 0.249 RESID 11 (V): CA 65.271 65.271 63.099 2.172 RESID 11 (V): CB 31.611 31.611 30.843 0.768 RESID 11 (V): H 8.339 8.339 7.584 0.755 RESID 12 (I): N 119.461 119.461 120.029 -0.568 RESID 12 (I): HA 3.953 3.953 4.074 -0.121 RESID 12 (I): CA 64.334 64.334 63.710 0.624 RESID 12 (I): CB 37.496 37.496 38.279 -0.784 RESID 12 (I): H 7.705 7.705 7.778 -0.073 RESID 13 (D): N 119.460 119.460 119.782 -0.322 RESID 13 (D): HA 4.384 4.384 4.547 -0.163 RESID 13 (D): CA 57.524 57.524 56.445 1.079 RESID 13 (D): CB 39.412 39.412 40.951 -1.539 RESID 13 (D): H 8.172 8.172 7.800 0.372 RESID 14 (H): N 116.421 116.421 117.692 -1.271 RESID 14 (H): HA 4.540 4.540 4.406 0.134 RESID 14 (H): CA 58.748 58.748 58.493 0.255 RESID 14 (H): CB 28.652 28.652 30.316 -1.664 RESID 14 (H): H 8.138 8.138 8.039 0.099 RESID 15 (I): N 119.970 119.970 119.715 0.255 RESID 15 (I): HA 3.808 3.808 3.753 0.055 RESID 15 (I): CA 65.404 65.404 64.477 0.927 RESID 15 (I): CB 37.787 37.787 37.779 0.008 RESID 15 (I): H 8.224 8.224 7.614 0.610 RESID 16 (L): N 118.635 118.635 121.643 -3.008 RESID 16 (L): HA 3.992 3.992 2.184 1.808 RESID 16 (L): CA 58.786 58.786 58.187 0.599 RESID 16 (L): H 8.480 8.480 7.631 0.849 RESID 17 (K): N 118.257 118.257 117.612 0.645 RESID 17 (K): HA 4.094 4.094 3.983 0.111 RESID 17 (K): CA 59.882 59.882 58.902 0.980 RESID 17 (K): CB 32.216 32.216 31.753 0.463 RESID 17 (K): H 8.098 8.098 7.793 0.305 RESID 18 (C): N 117.220 117.220 118.889 -1.669 RESID 18 (C): HA 4.329 4.329 4.241 0.088 RESID 18 (C): CA 63.218 63.218 62.794 0.424 RESID 18 (C): CB 26.822 26.822 27.343 -0.521 RESID 18 (C): H 7.899 7.899 7.955 -0.056 RESID 19 (V): N 118.929 118.929 119.975 -1.046 RESID 19 (V): HA 3.725 3.725 3.918 -0.193 RESID 19 (V): CA 67.080 67.080 65.241 1.839 RESID 19 (V): CB 32.057 32.057 32.238 -0.181 RESID 19 (V): H 8.352 8.352 7.515 0.837 RESID 20 (F): N 120.244 120.244 119.976 0.268 RESID 20 (F): HA 4.274 4.274 4.299 -0.025 RESID 20 (F): CA 61.626 61.626 60.722 0.904 RESID 20 (F): CB 39.080 39.080 39.267 -0.188 RESID 20 (F): H 8.791 8.791 8.754 0.037 RESID 21 (D): N 118.761 118.761 120.370 -1.609 RESID 21 (D): HA 4.363 4.363 4.389 -0.027 RESID 21 (D): CA 57.517 57.517 57.520 -0.003 RESID 21 (D): CB 40.068 40.068 40.834 -0.766 RESID 21 (D): H 8.705 8.705 7.891 0.814 RESID 22 (K): N 118.200 118.200 119.139 -0.939 RESID 22 (K): HA 4.194 4.194 4.133 0.061 RESID 22 (K): CA 58.593 58.593 59.011 -0.418 RESID 22 (K): CB 32.299 32.299 32.437 -0.138 RESID 22 (K): H 7.810 7.810 7.616 0.194 RESID 23 (I): N 118.534 118.534 119.526 -0.992 RESID 23 (I): HA 3.781 3.781 3.516 0.265 RESID 23 (I): CA 65.096 65.096 64.340 0.756 RESID 23 (I): H 8.351 8.351 7.572 0.779 RESID 24 (C): N 117.155 117.155 116.943 0.212 RESID 24 (C): HA 4.049 4.049 4.035 0.014 RESID 24 (C): CA 63.499 63.499 62.882 0.617 RESID 24 (C): CB 26.626 26.626 27.854 -1.228 RESID 24 (C): H 8.203 8.203 7.393 0.810 RESID 25 (K): N 119.995 119.995 120.537 -0.542 RESID 25 (K): CA 58.762 58.762 59.708 -0.946 RESID 25 (K): CB 32.385 32.385 32.381 0.004 RESID 25 (K): H 7.760 7.760 7.455 0.305 RESID 26 (I): N 119.168 119.168 119.136 0.032 RESID 26 (I): HA 3.974 3.974 3.978 -0.004 RESID 26 (I): CA 64.106 64.106 64.012 0.094 RESID 26 (I): CB 37.556 37.556 38.022 -0.466 RESID 26 (I): H 8.055 8.055 8.188 -0.133 RESID 27 (G): N 108.257 108.257 105.510 2.747 RESID 27 (G): CA 46.989 46.989 47.550 -0.561 RESID 27 (G): H 8.568 8.568 7.598 0.970 RESID 28 (T): N 112.727 112.727 111.784 0.943 RESID 28 (T): HA 3.912 3.912 4.376 -0.464 RESID 28 (T): CA 64.717 64.717 63.804 0.913 RESID 28 (T): CB 69.375 69.375 69.057 0.318 RESID 28 (T): H 8.059 8.059 7.738 0.321 RESID 29 (E): N 120.068 120.068 122.990 -2.922 RESID 29 (E): CA 57.604 57.604 59.433 -1.829 RESID 29 (E): CB 29.093 29.093 29.319 -0.226 RESID 29 (E): H 8.113 8.113 7.600 0.513 RESID 30 (S): N 114.882 114.882 114.720 0.162 RESID 30 (S): HA 4.374 4.374 4.259 0.115 RESID 30 (S): CA 60.353 60.353 61.746 -1.393 RESID 30 (S): H 8.060 8.060 7.884 0.176 RESID 31 (V): N 122.098 122.098 119.514 2.584 RESID 31 (V): HA 4.017 4.017 3.742 0.275 RESID 31 (V): CA 64.627 64.627 65.484 -0.857 RESID 31 (V): CB 31.985 31.985 31.416 0.569 RESID 31 (V): H 8.127 8.127 7.811 0.316 RESID 32 (E): N 120.280 120.280 119.961 0.319 RESID 32 (E): HA 4.318 4.318 4.061 0.257 RESID 32 (E): CA 57.887 57.887 58.898 -1.011 RESID 32 (E): CB 28.653 28.653 29.405 -0.752 RESID 32 (E): H 8.243 8.243 7.397 0.846 RESID 33 (A): N 121.715 121.715 121.570 0.145 RESID 33 (A): HA 4.189 4.189 3.886 0.303 RESID 33 (A): CA 54.724 54.724 54.105 0.619 RESID 33 (A): CB 18.728 18.728 17.903 0.825 RESID 33 (A): H 8.218 8.218 7.489 0.729 RESID 34 (G): N 104.656 104.656 105.256 -0.600 RESID 34 (G): CA 47.074 47.074 46.189 0.885 RESID 34 (G): H 8.308 8.308 7.584 0.724 RESID 35 (R): N 119.958 119.958 120.913 -0.955 RESID 35 (R): HA 4.276 4.276 4.318 -0.042 RESID 35 (R): CA 58.025 58.025 55.815 2.210 RESID 35 (R): CB 30.289 30.289 29.358 0.931 RESID 35 (R): H 7.975 7.975 7.333 0.642 RESID 36 (L): N 118.931 118.931 121.101 -2.170 RESID 36 (L): HA 4.224 4.224 4.167 0.057 RESID 36 (L): CA 57.803 57.803 57.478 0.325 RESID 36 (L): CB 42.193 42.193 41.382 0.811 RESID 36 (L): H 7.958 7.958 8.460 -0.502 RESID 37 (I): N 118.087 118.087 119.493 -1.406 RESID 37 (I): HA 3.931 3.931 3.696 0.235 RESID 37 (I): CA 63.859 63.859 63.798 0.061 RESID 37 (I): CB 38.039 38.039 37.578 0.461 RESID 37 (I): H 7.904 7.904 7.587 0.317 RESID 38 (E): N 120.989 120.989 119.501 1.488 RESID 38 (E): HA 4.231 4.231 3.922 0.309 RESID 38 (E): CA 58.445 58.445 59.670 -1.225 RESID 38 (E): CB 29.011 29.011 29.410 -0.399 RESID 38 (E): H 8.041 8.041 7.475 0.566 RESID 39 (L): N 120.111 120.111 119.530 0.581 RESID 39 (L): HA 4.271 4.271 4.053 0.218 RESID 39 (L): CA 57.411 57.411 57.407 0.004 RESID 39 (L): CB 42.295 42.295 41.468 0.827 RESID 39 (L): H 8.173 8.173 7.665 0.508 RESID 40 (S): N 113.806 113.806 113.372 0.434 RESID 40 (S): HA 4.312 4.312 4.138 0.174 RESID 40 (S): CA 60.406 60.406 60.588 -0.182 RESID 40 (S): CB 63.646 63.646 63.166 0.480 RESID 40 (S): H 8.031 8.031 7.557 0.474 RESID 41 (Q): N 120.139 120.139 118.356 1.783 RESID 41 (Q): HA 4.396 4.396 4.226 0.170 RESID 41 (Q): CA 56.601 56.601 57.299 -0.698 RESID 41 (Q): CB 29.385 29.385 29.906 -0.521 RESID 41 (Q): H 7.956 7.956 7.723 0.233 RESID 42 (E): N 119.728 119.728 117.073 2.655 RESID 42 (E): HA 4.373 4.373 4.317 0.056 RESID 42 (E): CA 57.089 57.089 56.803 0.286 RESID 42 (E): CB 29.355 29.355 30.694 -1.339 RESID 42 (E): H 8.114 8.114 8.441 -0.327 RESID 43 (G): N 108.655 108.655 108.253 0.402 RESID 43 (G): CA 45.623 45.623 45.503 0.120 RESID 43 (G): H 8.325 8.325 7.932 0.393 RESID 44 (G): N 107.872 107.872 109.083 -1.211 RESID 44 (G): CA 45.487 45.487 45.533 -0.046 RESID 44 (G): H 8.105 8.105 7.603 0.502 RESID 48 (G): CA 45.395 45.395 43.538 1.857 RESID 49 (P): HA 4.469 4.469 4.450 0.019 RESID 49 (P): CA 65.430 65.430 64.231 1.199 RESID 49 (P): CB 32.321 32.321 31.908 0.413 RESID 50 (L): N 116.864 116.864 117.667 -0.803 RESID 50 (L): HA 4.202 4.202 4.387 -0.185 RESID 50 (L): CA 57.549 57.549 55.593 1.956 RESID 50 (L): CB 41.699 41.699 40.149 1.550 RESID 50 (L): H 8.336 8.336 8.085 0.251 RESID 51 (Y): N 118.433 118.433 121.441 -3.008 RESID 51 (Y): HA 4.165 4.165 4.109 0.056 RESID 51 (Y): CA 61.034 61.034 61.069 -0.035 RESID 51 (Y): CB 38.484 38.484 38.313 0.171 RESID 51 (Y): H 7.765 7.765 7.726 0.039 RESID 52 (F): N 117.945 117.945 119.048 -1.103 RESID 52 (F): HA 4.260 4.260 3.712 0.548 RESID 52 (F): CA 61.251 61.251 61.128 0.123 RESID 52 (F): CB 39.319 39.319 39.032 0.287 RESID 52 (F): H 7.873 7.873 7.725 0.148 RESID 53 (V): N 117.468 117.468 116.069 1.399 RESID 53 (V): HA 3.652 3.652 3.544 0.108 RESID 53 (V): CA 66.298 66.298 65.849 0.449 RESID 53 (V): CB 31.810 31.810 31.172 0.637 RESID 53 (V): H 7.864 7.864 7.724 0.140 RESID 54 (V): N 116.929 116.929 121.412 -4.483 RESID 54 (V): HA 3.702 3.702 3.611 0.091 RESID 54 (V): CA 66.067 66.067 66.480 -0.413 RESID 54 (V): CB 31.801 31.801 30.977 0.824 RESID 54 (V): H 7.958 7.958 7.790 0.168 RESID 55 (N): N 115.543 115.543 117.023 -1.480 RESID 55 (N): HA 4.630 4.630 4.637 -0.007 RESID 55 (N): CA 55.460 55.460 55.265 0.195 RESID 55 (N): CB 39.929 39.929 38.177 1.752 RESID 55 (N): H 7.823 7.823 8.074 -0.251 RESID 56 (V): N 116.125 116.125 118.668 -2.543 RESID 56 (V): HA 4.097 4.097 3.624 0.473 RESID 56 (V): CA 64.139 64.139 65.165 -1.026 RESID 56 (V): CB 32.003 32.003 31.755 0.248 RESID 56 (V): H 7.664 7.664 7.476 0.188 RESID 57 (I): N 116.872 116.872 119.431 -2.559 RESID 57 (I): HA 4.009 4.009 3.560 0.449 RESID 57 (I): CA 63.550 63.550 64.517 -0.967 RESID 57 (I): CB 37.763 37.763 37.419 0.345 RESID 57 (I): H 7.587 7.587 8.376 -0.789 RESID 58 (E): N 118.190 118.190 120.703 -2.513 RESID 58 (E): HA 4.199 4.199 4.064 0.135 RESID 58 (E): CA 60.305 60.305 62.001 -1.696 RESID 58 (E): H 8.114 8.114 7.752 0.362 RESID 59 (P): HA 4.509 4.509 4.334 0.175 RESID 59 (P): CA 65.562 65.562 65.208 0.354 RESID 59 (P): CB 31.466 31.466 31.340 0.126 RESID 60 (C): N 115.035 115.035 118.043 -3.008 RESID 60 (C): HA 4.268 4.268 4.157 0.111 RESID 60 (C): CA 62.113 62.113 63.596 -1.484 RESID 60 (C): CB 26.990 26.990 27.775 -0.785 RESID 60 (C): H 7.913 7.913 7.507 0.406 RESID 61 (K): N 121.184 121.184 121.415 -0.231 RESID 61 (K): HA 4.272 4.272 4.042 0.230 RESID 61 (K): CA 59.089 59.089 59.756 -0.667 RESID 61 (K): CB 32.428 32.428 32.046 0.382 RESID 61 (K): H 8.197 8.197 8.308 -0.111 RESID 62 (K): N 118.253 118.253 118.050 0.203 RESID 62 (K): CA 57.844 57.844 59.015 -1.171 RESID 62 (K): CB 32.090 32.090 32.278 -0.188 RESID 62 (K): H 7.982 7.982 7.762 0.220 RESID 63 (F): N 118.763 118.763 117.856 0.907 RESID 63 (F): HA 4.255 4.255 4.487 -0.232 RESID 63 (F): CA 60.534 60.534 59.807 0.727 RESID 63 (F): CB 39.150 39.150 39.257 -0.107 RESID 63 (F): H 8.155 8.155 7.679 0.476 RESID 64 (S): N 114.881 114.881 116.782 -1.901 RESID 64 (S): HA 4.268 4.268 3.731 0.537 RESID 64 (S): CA 61.588 61.588 62.304 -0.716 RESID 64 (S): CB 63.175 63.175 62.307 0.868 RESID 64 (S): H 8.218 8.218 8.196 0.022 RESID 65 (E): N 120.937 120.937 120.877 0.060 RESID 65 (E): HA 4.284 4.284 4.002 0.282 RESID 65 (E): CA 58.211 58.211 58.763 -0.552 RESID 65 (E): CB 28.962 28.962 29.224 -0.262 RESID 65 (E): H 8.067 8.067 7.920 0.147 RESID 66 (L): N 118.904 118.904 117.941 0.963 RESID 66 (L): HA 4.263 4.263 4.068 0.195 RESID 66 (L): CA 57.222 57.222 57.088 0.134 RESID 66 (L): CB 42.325 42.325 41.484 0.841 RESID 66 (L): H 8.003 8.003 8.106 -0.103 RESID 67 (T): N 108.190 108.190 109.368 -1.178 RESID 67 (T): HA 4.043 4.043 4.253 -0.210 RESID 67 (T): CA 64.579 64.579 64.699 -0.120 RESID 67 (T): CB 69.410 69.410 68.289 1.121 RESID 67 (T): H 7.783 7.783 7.660 0.123 RESID 68 (G): N 108.141 108.141 109.171 -1.030 RESID 68 (G): CA 46.244 46.244 45.362 0.882 RESID 68 (G): H 7.964 7.964 7.535 0.429 RESID 69 (L): N 120.124 120.124 121.180 -1.056 RESID 69 (L): HA 4.352 4.352 4.695 -0.343 RESID 69 (L): CA 56.486 56.486 55.737 0.749 RESID 69 (L): CB 42.374 42.374 41.982 0.392 RESID 69 (L): H 7.749 7.749 7.364 0.385 RESID 70 (V): N 115.546 115.546 118.405 -2.859 RESID 70 (V): HA 3.935 3.935 3.873 0.062 RESID 70 (V): CA 63.630 63.630 64.995 -1.365 RESID 70 (V): CB 32.264 32.264 32.302 -0.038 RESID 70 (V): H 7.607 7.607 7.477 0.130 RESID 71 (F): N 119.035 119.035 115.604 3.431 RESID 71 (F): HA 4.558 4.558 4.299 0.259 RESID 71 (F): CA 58.547 58.547 59.948 -1.401 RESID 71 (F): CB 39.300 39.300 39.619 -0.319 RESID 71 (F): H 7.618 7.618 7.738 -0.120 RESID 72 (Y): N 118.365 118.365 118.002 0.363 RESID 72 (Y): HA 4.579 4.579 4.591 -0.012 RESID 72 (Y): CA 58.097 58.097 59.224 -1.127 RESID 72 (Y): CB 39.244 39.244 40.786 -1.542 RESID 72 (Y): H 7.740 7.740 7.946 -0.206 RESID 73 (L): N 121.184 121.184 120.803 0.381 RESID 73 (L): HA 4.575 4.575 4.750 -0.175 RESID 73 (L): CA 53.549 53.549 51.776 1.773 RESID 73 (L): CB 42.081 42.081 43.596 -1.515 RESID 73 (L): H 7.713 7.713 8.315 -0.602 RESID 74 (P): HA 4.638 4.638 4.623 0.015 RESID 74 (P): CA 63.204 63.204 62.668 0.536 RESID 74 (P): CB 31.681 31.681 32.181 -0.500 RESID 75 (T): N 113.231 113.231 117.047 -3.816 RESID 75 (T): HA 4.339 4.339 4.355 -0.016 RESID 75 (T): CA 62.684 62.684 63.093 -0.409 RESID 75 (T): H 8.217 8.217 8.522 -0.305 RESID 76 (D): N 120.892 120.892 118.274 2.618 RESID 76 (D): HA 4.790 4.790 4.605 0.185 RESID 76 (D): CA 54.239 54.239 53.731 0.508 RESID 76 (D): CB 40.315 40.315 42.530 -2.215 RESID 76 (D): H 8.406 8.406 7.229 1.177 RESID 77 (S): N 115.861 115.861 114.076 1.785 RESID 77 (S): HA 4.345 4.345 4.219 0.126 RESID 77 (S): CA 60.528 60.528 59.811 0.717 RESID 77 (S): CB 63.812 63.812 63.550 0.262 RESID 77 (S): H 8.238 8.238 8.445 -0.207 RESID 78 (G): N 110.440 110.440 106.730 3.710 RESID 78 (G): CA 46.653 46.653 44.856 1.797 RESID 78 (G): H 8.570 8.570 7.828 0.742 RESID 79 (E): N 121.242 121.242 121.778 -0.536 RESID 79 (E): HA 4.320 4.320 4.150 0.170 RESID 79 (E): CA 58.018 58.018 59.435 -1.417 RESID 79 (E): CB 29.082 29.082 29.494 -0.412 RESID 79 (E): H 8.237 8.237 8.438 -0.201 RESID 80 (K): N 119.708 119.708 116.985 2.723 RESID 80 (K): HA 4.319 4.319 4.260 0.059 RESID 80 (K): CA 57.881 57.881 57.745 0.137 RESID 80 (K): CB 32.746 32.746 32.089 0.657 RESID 80 (K): H 8.252 8.252 8.514 -0.262 RESID 81 (M): N 119.849 119.849 116.297 3.552 RESID 81 (M): HA 4.367 4.367 4.373 -0.006 RESID 81 (M): CA 57.845 57.845 58.486 -0.640 RESID 81 (M): CB 32.658 32.658 32.014 0.644 RESID 81 (M): H 8.419 8.419 7.797 0.622 RESID 82 (T): N 114.947 114.947 115.314 -0.367 RESID 82 (T): HA 4.132 4.132 4.052 0.080 RESID 82 (T): CA 65.377 65.377 66.415 -1.038 RESID 82 (T): CB 69.035 69.035 68.732 0.303 RESID 82 (T): H 8.115 8.115 8.241 -0.126 RESID 83 (E): N 121.416 121.416 118.753 2.663 RESID 83 (E): HA 4.373 4.373 4.224 0.149 RESID 83 (E): CA 58.064 58.064 58.659 -0.595 RESID 83 (E): CB 28.942 28.942 29.394 -0.452 RESID 83 (E): H 8.336 8.336 7.849 0.487 RESID 84 (S): N 115.783 115.783 115.523 0.260 RESID 84 (S): HA 4.278 4.278 4.350 -0.072 RESID 84 (S): CA 61.685 61.685 61.133 0.552 RESID 84 (S): H 8.191 8.191 8.186 0.005 RESID 85 (K): N 121.318 121.318 120.560 0.758 RESID 85 (K): HA 4.085 4.085 4.063 0.022 RESID 85 (K): CA 59.788 59.788 59.473 0.315 RESID 85 (K): CB 32.430 32.430 32.179 0.251 RESID 85 (K): H 8.113 8.113 7.581 0.532 RESID 86 (S): N 115.042 115.042 114.123 0.919 RESID 86 (S): HA 4.389 4.389 4.384 0.005 RESID 86 (S): CA 61.437 61.437 60.824 0.613 RESID 86 (S): CB 63.116 63.116 63.053 0.063 RESID 86 (S): H 8.066 8.066 7.653 0.413 RESID 87 (V): N 122.920 122.920 122.327 0.593 RESID 87 (V): HA 4.380 4.380 3.854 0.526 RESID 87 (V): CA 66.123 66.123 65.629 0.493 RESID 87 (V): CB 31.379 31.379 31.513 -0.134 RESID 87 (V): H 8.103 8.103 7.176 0.927 RESID 88 (L): N 119.501 119.501 117.929 1.572 RESID 88 (L): HA 4.122 4.122 4.071 0.051 RESID 88 (L): CA 57.906 57.906 57.221 0.685 RESID 88 (L): CB 41.944 41.944 41.299 0.645 RESID 88 (L): H 8.146 8.146 7.696 0.450 RESID 89 (K): N 120.285 120.285 119.054 1.231 RESID 89 (K): HA 4.095 4.095 4.095 -0.000 RESID 89 (K): CA 59.887 59.887 58.709 1.178 RESID 89 (K): CB 32.226 32.226 32.111 0.115 RESID 89 (K): H 8.245 8.245 7.575 0.670 RESID 90 (S): N 115.131 115.131 114.134 0.997 RESID 90 (S): HA 4.362 4.362 4.317 0.045 RESID 90 (S): CA 61.815 61.815 60.123 1.692 RESID 90 (S): H 8.037 8.037 7.727 0.310 RESID 91 (L): N 120.855 120.855 121.768 -0.913 RESID 91 (L): HA 4.148 4.148 4.246 -0.098 RESID 91 (L): CA 58.413 58.413 57.377 1.036 RESID 91 (L): CB 42.175 42.175 41.882 0.293 RESID 91 (L): H 8.445 8.445 7.259 1.186 RESID 92 (T): N 112.933 112.933 115.501 -2.568 RESID 92 (T): HA 3.904 3.904 3.872 0.032 RESID 92 (T): CA 67.390 67.390 67.138 0.252 RESID 92 (T): CB 69.367 69.367 68.628 0.739 RESID 92 (T): H 8.383 8.383 7.707 0.676 RESID 93 (E): N 120.387 120.387 120.310 0.077 RESID 93 (E): CA 59.487 59.487 59.546 -0.059 RESID 93 (E): CB 29.145 29.145 29.482 -0.337 RESID 93 (E): H 7.971 7.971 8.213 -0.242 RESID 94 (K): N 118.470 118.470 117.278 1.192 RESID 94 (K): HA 4.166 4.166 4.177 -0.011 RESID 94 (K): CA 59.046 59.046 58.186 0.860 RESID 94 (K): CB 32.347 32.347 32.580 -0.233 RESID 94 (K): H 7.804 7.804 7.894 -0.090 RESID 95 (L): N 118.397 118.397 119.334 -0.937 RESID 95 (L): HA 4.159 4.159 4.288 -0.129 RESID 95 (L): CA 57.877 57.877 56.288 1.589 RESID 95 (L): CB 41.949 41.949 42.234 -0.285 RESID 95 (L): H 8.256 8.256 7.370 0.886 RESID 96 (K): N 117.747 117.747 117.590 0.157 RESID 96 (K): HA 3.940 3.940 4.132 -0.192 RESID 96 (K): CA 60.282 60.282 58.718 1.564 RESID 96 (K): CB 32.349 32.349 32.518 -0.169 RESID 96 (K): H 8.105 8.105 8.225 -0.120 RESID 97 (K): N 116.451 116.451 120.379 -3.928 RESID 97 (K): HA 4.167 4.167 4.187 -0.020 RESID 97 (K): CA 58.543 58.543 57.829 0.714 RESID 97 (K): CB 32.151 32.151 31.875 0.276 RESID 97 (K): H 7.520 7.520 7.486 0.034 RESID 98 (I): N 117.587 117.587 121.175 -3.588 RESID 98 (I): HA 3.930 3.930 3.771 0.159 RESID 98 (I): CA 64.299 64.299 63.763 0.536 RESID 98 (I): CB 37.749 37.749 38.087 -0.338 RESID 98 (I): H 7.782 7.782 7.884 -0.102 RESID 99 (V): N 116.989 116.989 117.852 -0.863 RESID 99 (V): HA 3.825 3.825 3.634 0.191 RESID 99 (V): CA 65.963 65.963 65.230 0.733 RESID 99 (V): CB 31.482 31.482 31.419 0.063 RESID 99 (V): H 7.917 7.917 7.383 0.534 RESID 100 (E): N 116.782 116.782 118.797 -2.015 RESID 100 (E): HA 4.213 4.213 4.203 0.010 RESID 100 (E): CA 57.974 57.974 57.962 0.012 RESID 100 (E): CB 28.923 28.923 30.373 -1.450 RESID 100 (E): H 7.702 7.702 7.982 -0.280 RESID 101 (L): N 118.218 118.218 119.330 -1.112 RESID 101 (L): HA 4.155 4.155 4.315 -0.160 RESID 101 (L): CA 55.736 55.736 56.755 -1.018 RESID 101 (L): CB 43.039 43.039 43.897 -0.858 RESID 101 (L): H 7.751 7.751 7.747 0.004 RESID 102 (I): N 119.412 119.412 118.241 1.171 RESID 102 (I): HA 3.727 3.727 4.430 -0.703 RESID 102 (I): CA 61.809 61.809 58.662 3.147 RESID 102 (I): H 7.559 7.559 7.944 -0.385 RESID 103 (P): HA 4.587 4.587 4.681 -0.094 RESID 103 (P): CA 64.289 64.289 63.030 1.259 RESID 103 (P): CB 31.886 31.886 33.032 -1.146 RESID 104 (S): N 112.794 112.794 115.126 -2.332 RESID 104 (S): HA 4.571 4.571 4.633 -0.062 RESID 104 (S): CA 59.286 59.286 58.715 0.571 RESID 104 (S): CB 63.849 63.849 64.556 -0.707 RESID 104 (S): H 8.100 8.100 8.476 -0.376 RESID 105 (T): N 114.655 114.655 114.479 0.176 RESID 105 (T): HA 4.318 4.318 4.592 -0.274 RESID 105 (T): CA 64.056 64.056 60.928 3.128 RESID 105 (T): CB 69.861 69.861 71.039 -1.178 RESID 105 (T): H 8.186 8.186 7.872 0.314 RESID 106 (S): N 116.165 116.165 117.656 -1.491 RESID 106 (S): HA 4.344 4.344 4.625 -0.281 RESID 106 (S): CA 60.864 60.864 58.684 2.180 RESID 106 (S): CB 63.462 63.462 63.357 0.105 RESID 106 (S): H 8.200 8.200 8.752 -0.552 RESID 107 (S): N 116.732 116.732 117.286 -0.554 RESID 107 (S): HA 4.413 4.413 4.459 -0.046 RESID 107 (S): CA 60.051 60.051 60.608 -0.557 RESID 107 (S): CB 63.921 63.921 63.848 0.073 RESID 107 (S): H 8.114 8.114 7.618 0.496 RESID 108 (A): N 122.523 122.523 123.420 -0.897 RESID 108 (A): HA 4.434 4.434 4.313 0.121 RESID 108 (A): CA 53.482 53.482 54.455 -0.973 RESID 108 (A): CB 19.331 19.331 18.161 1.170 RESID 108 (A): H 8.022 8.022 7.688 0.334 RESID 109 (V): N 117.146 117.146 120.397 -3.251 RESID 109 (V): HA 3.788 3.788 3.705 0.083 RESID 109 (V): CA 66.835 66.835 68.341 -1.506 RESID 109 (V): H 7.829 7.829 8.373 -0.544 RESID 110 (P): HA 4.480 4.480 4.292 0.188 RESID 110 (P): CA 65.445 65.445 65.423 0.022 RESID 110 (P): CB 31.379 31.379 31.252 0.127 RESID 111 (L): N 117.393 117.393 119.319 -1.926 RESID 111 (L): HA 4.213 4.213 4.185 0.028 RESID 111 (L): CA 57.782 57.782 57.228 0.554 RESID 111 (L): CB 42.448 42.448 41.506 0.942 RESID 111 (L): H 7.538 7.538 7.275 0.263 RESID 112 (I): N 117.001 117.001 119.507 -2.506 RESID 112 (I): HA 4.001 4.001 3.791 0.210 RESID 112 (I): CA 64.626 64.626 64.559 0.067 RESID 112 (I): H 8.118 8.118 8.698 -0.580 RESID 113 (G): N 106.840 106.840 106.713 0.127 RESID 113 (G): CA 47.772 47.772 46.798 0.974 RESID 113 (G): H 8.409 8.409 7.830 0.579 RESID 114 (K): N 120.736 120.736 121.340 -0.604 RESID 114 (K): HA 4.120 4.120 4.192 -0.072 RESID 114 (K): CA 59.138 59.138 58.705 0.433 RESID 114 (K): H 7.847 7.847 8.085 -0.238 RESID 115 (Y): N 117.055 117.055 119.430 -2.375 RESID 115 (Y): HA 4.272 4.272 4.350 -0.078 RESID 115 (Y): CA 60.430 60.430 61.064 -0.634 RESID 115 (Y): H 7.891 7.891 7.431 0.460 RESID 116 (M): H 8.170 8.170 7.861 0.309 RESID 117 (L): N 117.768 117.768 119.960 -2.192 RESID 117 (L): HA 3.909 3.909 4.007 -0.098 RESID 117 (L): CA 58.594 58.594 57.225 1.369 RESID 117 (L): CB 41.336 41.336 41.675 -0.339 RESID 117 (L): H 7.781 7.781 7.749 0.032 RESID 118 (F): N 118.204 118.204 118.733 -0.529 RESID 118 (F): HA 4.428 4.428 4.227 0.201 RESID 118 (F): CA 60.735 60.735 61.095 -0.360 RESID 118 (F): H 8.024 8.024 7.944 0.080 RESID 119 (T): N 114.941 114.941 112.999 1.942 RESID 119 (T): HA 3.972 3.972 4.331 -0.359 RESID 119 (T): CA 67.518 67.518 65.866 1.652 RESID 119 (T): CB 69.194 69.194 68.936 0.258 RESID 119 (T): H 8.171 8.171 8.057 0.114 RESID 120 (K): N 121.758 121.758 122.423 -0.665 RESID 120 (K): HA 3.980 3.980 3.991 -0.011 RESID 120 (K): CA 60.810 60.810 59.719 1.091 RESID 120 (K): CB 32.515 32.515 32.130 0.385 RESID 120 (K): H 8.359 8.359 7.551 0.808 RESID 121 (E): N 117.504 117.504 118.785 -1.281 RESID 121 (E): HA 4.214 4.214 4.096 0.118 RESID 121 (E): CA 59.240 59.240 58.373 0.867 RESID 121 (E): CB 28.383 28.383 29.356 -0.973 RESID 121 (E): H 8.222 8.222 7.933 0.289 RESID 122 (F): N 121.586 121.586 118.069 3.517 RESID 122 (F): HA 4.294 4.294 4.251 0.043 RESID 122 (F): CA 61.574 61.574 60.478 1.096 RESID 122 (F): CB 39.359 39.359 39.230 0.130 RESID 122 (F): H 8.562 8.562 7.702 0.860 RESID 123 (V): N 121.558 121.558 116.020 5.538 RESID 123 (V): HA 3.516 3.516 4.235 -0.719 RESID 123 (V): CA 67.608 67.608 64.409 3.200 RESID 123 (V): CB 31.461 31.461 31.732 -0.271 RESID 123 (V): H 8.784 8.784 7.513 1.271 RESID 124 (E): N 118.314 118.314 121.893 -3.579 RESID 124 (E): HA 4.042 4.042 4.012 0.030 RESID 124 (E): CA 60.207 60.207 59.526 0.680 RESID 124 (E): CB 28.425 28.425 28.715 -0.290 RESID 124 (E): H 8.564 8.564 8.147 0.417 RESID 125 (S): N 114.779 114.779 114.797 -0.018 RESID 125 (S): HA 4.265 4.265 4.186 0.079 RESID 125 (S): CA 62.342 62.342 61.149 1.193 RESID 125 (S): CB 63.162 63.162 62.785 0.377 RESID 125 (S): H 8.348 8.348 7.880 0.468 RESID 126 (S): N 118.464 118.464 117.838 0.626 RESID 126 (S): HA 4.069 4.069 4.255 -0.186 RESID 126 (S): CA 62.846 62.846 61.744 1.102 RESID 126 (S): H 8.144 8.144 8.305 -0.161 RESID 127 (I): N 124.705 124.705 122.401 2.304 RESID 127 (I): HA 3.681 3.681 4.005 -0.324 RESID 127 (I): CA 65.641 65.641 63.954 1.687 RESID 127 (I): CB 38.034 38.034 38.097 -0.063 RESID 127 (I): H 8.280 8.280 7.667 0.613 RESID 128 (K): N 119.907 119.907 120.684 -0.777 RESID 128 (K): CA 59.885 59.885 59.501 0.384 RESID 128 (K): CB 32.248 32.248 32.223 0.025 RESID 128 (K): H 7.741 7.741 7.386 0.355 RESID 129 (I): N 118.807 118.807 116.089 2.718 RESID 129 (I): HA 4.107 4.107 4.012 0.095 RESID 129 (I): CA 64.392 64.392 64.430 -0.038 RESID 129 (I): CB 38.050 38.050 38.502 -0.452 RESID 129 (I): H 8.215 8.215 7.807 0.408 RESID 130 (T): N 117.328 117.328 114.504 2.824 RESID 130 (T): HA 3.921 3.921 3.955 -0.034 RESID 130 (T): CA 68.210 68.210 65.030 3.180 RESID 130 (T): H 7.988 7.988 7.549 0.439 RESID 131 (E): N 118.968 118.968 121.665 -2.697 RESID 131 (E): HA 3.978 3.978 4.061 -0.083 RESID 131 (E): CA 59.600 59.600 58.615 0.985 RESID 131 (E): H 8.439 8.439 8.150 0.289 RESID 132 (E): N 118.712 118.712 118.322 0.390 RESID 132 (E): HA 4.226 4.226 4.196 0.030 RESID 132 (E): CA 59.267 59.267 58.129 1.138 RESID 132 (E): CB 28.619 28.619 30.144 -1.525 RESID 132 (E): H 7.987 7.987 7.538 0.449 RESID 133 (V): N 120.060 120.060 121.268 -1.208 RESID 133 (V): HA 3.867 3.867 3.821 0.046 RESID 133 (V): CA 66.330 66.330 64.910 1.420 RESID 133 (V): CB 32.156 32.156 31.253 0.903 RESID 133 (V): H 8.341 8.341 7.572 0.769 RESID 134 (I): N 119.699 119.699 117.511 2.188 RESID 134 (I): HA 3.860 3.860 3.807 0.053 RESID 134 (I): CA 65.184 65.184 63.912 1.272 RESID 134 (I): CB 37.902 37.902 36.789 1.113 RESID 134 (I): H 8.331 8.331 7.618 0.713 RESID 135 (N): N 117.396 117.396 118.138 -0.742 RESID 135 (N): HA 4.675 4.675 4.487 0.188 RESID 135 (N): CA 55.505 55.505 56.089 -0.584 RESID 135 (N): CB 39.127 39.127 38.385 0.742 RESID 135 (N): H 8.318 8.318 8.243 0.075 RESID 136 (T): N 111.419 111.419 114.509 -3.090 RESID 136 (T): HA 4.308 4.308 4.247 0.061 RESID 136 (T): CA 63.872 63.872 65.947 -2.075 RESID 136 (T): CB 69.779 69.779 68.769 1.010 RESID 136 (T): H 8.006 8.006 7.722 0.284 RESID 137 (H): N 118.612 118.612 120.516 -1.904 RESID 137 (H): HA 4.703 4.703 4.356 0.347 RESID 137 (H): CA 56.460 56.460 58.694 -2.234 RESID 137 (H): CB 28.712 28.712 30.074 -1.362 RESID 137 (H): H 8.013 8.013 7.731 0.282 RESID 138 (H): N 118.709 118.709 116.933 1.776 RESID 138 (H): HA 4.826 4.826 4.454 0.372 RESID 138 (H): CA 55.514 55.514 57.487 -1.973 RESID 138 (H): CB 29.246 29.246 30.630 -1.384 RESID 138 (H): H 8.169 8.169 8.260 -0.091 RESID 139 (R): N 123.025 123.025 118.738 4.287 RESID 139 (R): HA 4.566 4.566 4.031 0.535 RESID 139 (R): CA 56.394 56.394 58.218 -1.824 RESID 139 (R): CB 31.021 31.021 30.692 0.330 RESID 139 (R): H 8.419 8.419 7.703 0.716 N HA C CA CB H RESID 9 (A): -1.334 -0.009 ----- 0.302 -0.586 -0.035 RESID 10 (M): 1.592 0.083 ----- -0.851 -0.780 0.376 RESID 11 (V): 5.241 0.249 ----- 2.172 0.768 0.755 RESID 12 (I): -0.568 -0.121 ----- 0.624 -0.784 -0.073 RESID 13 (D): -0.322 -0.163 ----- 1.079 -1.539 0.372 RESID 14 (H): -1.271 0.134 ----- 0.255 -1.664 0.099 RESID 15 (I): 0.255 0.055 ----- 0.927 0.008 0.610 RESID 16 (L): -3.008 1.808 ----- 0.599 ----- 0.849 RESID 17 (K): 0.645 0.111 ----- 0.980 0.463 0.305 RESID 18 (C): -1.669 0.088 ----- 0.424 -0.521 -0.056 RESID 19 (V): -1.046 -0.193 ----- 1.839 -0.181 0.837 RESID 20 (F): 0.268 -0.025 ----- 0.904 -0.188 0.037 RESID 21 (D): -1.609 -0.027 ----- -0.003 -0.766 0.814 RESID 22 (K): -0.939 0.061 ----- -0.418 -0.138 0.194 RESID 23 (I): -0.992 0.265 ----- 0.756 ----- 0.779 RESID 24 (C): 0.212 0.014 ----- 0.617 -1.228 0.810 RESID 25 (K): -0.542 ----- ----- -0.946 0.004 0.305 RESID 26 (I): 0.032 -0.004 ----- 0.094 -0.466 -0.133 RESID 27 (G): 2.747 ----- ----- -0.561 ----- 0.970 RESID 28 (T): 0.943 -0.464 ----- 0.913 0.318 0.321 RESID 29 (E): -2.922 ----- ----- -1.829 -0.226 0.513 RESID 30 (S): 0.162 0.115 ----- -1.393 ----- 0.176 RESID 31 (V): 2.584 0.275 ----- -0.857 0.569 0.316 RESID 32 (E): 0.319 0.257 ----- -1.011 -0.752 0.846 RESID 33 (A): 0.145 0.303 ----- 0.619 0.825 0.729 RESID 34 (G): -0.600 ----- ----- 0.885 ----- 0.724 RESID 35 (R): -0.955 -0.042 ----- 2.210 0.931 0.642 RESID 36 (L): -2.170 0.057 ----- 0.325 0.811 -0.502 RESID 37 (I): -1.406 0.235 ----- 0.061 0.461 0.317 RESID 38 (E): 1.488 0.309 ----- -1.225 -0.399 0.566 RESID 39 (L): 0.581 0.218 ----- 0.004 0.827 0.508 RESID 40 (S): 0.434 0.174 ----- -0.182 0.480 0.474 RESID 41 (Q): 1.783 0.170 ----- -0.698 -0.521 0.233 RESID 42 (E): 2.655 0.056 ----- 0.286 -1.339 -0.327 RESID 43 (G): 0.402 ----- ----- 0.120 ----- 0.393 RESID 44 (G): -1.211 ----- ----- -0.046 ----- 0.502 RESID 48 (G): ----- ----- ----- 1.857 ----- ----- RESID 49 (P): ----- 0.019 ----- 1.199 0.413 ----- RESID 50 (L): -0.803 -0.185 ----- 1.956 1.550 0.251 RESID 51 (Y): -3.008 0.056 ----- -0.035 0.171 0.039 RESID 52 (F): -1.103 0.548 ----- 0.123 0.287 0.148 RESID 53 (V): 1.399 0.108 ----- 0.449 0.637 0.140 RESID 54 (V): -4.483 0.091 ----- -0.413 0.824 0.168 RESID 55 (N): -1.480 -0.007 ----- 0.195 1.752 -0.251 RESID 56 (V): -2.543 0.473 ----- -1.026 0.248 0.188 RESID 57 (I): -2.559 0.449 ----- -0.967 0.345 -0.789 RESID 58 (E): -2.513 0.135 ----- -1.696 ----- 0.362 RESID 59 (P): ----- 0.175 ----- 0.354 0.126 ----- RESID 60 (C): -3.008 0.111 ----- -1.484 -0.785 0.406 RESID 61 (K): -0.231 0.230 ----- -0.667 0.382 -0.111 RESID 62 (K): 0.203 ----- ----- -1.171 -0.188 0.220 RESID 63 (F): 0.907 -0.232 ----- 0.727 -0.107 0.476 RESID 64 (S): -1.901 0.537 ----- -0.716 0.868 0.022 RESID 65 (E): 0.060 0.282 ----- -0.552 -0.262 0.147 RESID 66 (L): 0.963 0.195 ----- 0.134 0.841 -0.103 RESID 67 (T): -1.178 -0.210 ----- -0.120 1.121 0.123 RESID 68 (G): -1.030 ----- ----- 0.882 ----- 0.429 RESID 69 (L): -1.056 -0.343 ----- 0.749 0.392 0.385 RESID 70 (V): -2.859 0.062 ----- -1.365 -0.038 0.130 RESID 71 (F): 3.431 0.259 ----- -1.401 -0.319 -0.120 RESID 72 (Y): 0.363 -0.012 ----- -1.127 -1.542 -0.206 RESID 73 (L): 0.381 -0.175 ----- 1.773 -1.515 -0.602 RESID 74 (P): ----- 0.015 ----- 0.536 -0.500 ----- RESID 75 (T): -3.816 -0.016 ----- -0.409 ----- -0.305 RESID 76 (D): 2.618 0.185 ----- 0.508 -2.215 1.177 RESID 77 (S): 1.785 0.126 ----- 0.717 0.262 -0.207 RESID 78 (G): 3.710 ----- ----- 1.797 ----- 0.742 RESID 79 (E): -0.536 0.170 ----- -1.417 -0.412 -0.201 RESID 80 (K): 2.723 0.059 ----- 0.137 0.657 -0.262 RESID 81 (M): 3.552 -0.006 ----- -0.640 0.644 0.622 RESID 82 (T): -0.367 0.080 ----- -1.038 0.303 -0.126 RESID 83 (E): 2.663 0.149 ----- -0.595 -0.452 0.487 RESID 84 (S): 0.260 -0.072 ----- 0.552 ----- 0.005 RESID 85 (K): 0.758 0.022 ----- 0.315 0.251 0.532 RESID 86 (S): 0.919 0.005 ----- 0.613 0.063 0.413 RESID 87 (V): 0.593 0.526 ----- 0.493 -0.134 0.927 RESID 88 (L): 1.572 0.051 ----- 0.685 0.645 0.450 RESID 89 (K): 1.231 -0.000 ----- 1.178 0.115 0.670 RESID 90 (S): 0.997 0.045 ----- 1.692 ----- 0.310 RESID 91 (L): -0.913 -0.098 ----- 1.036 0.293 1.186 RESID 92 (T): -2.568 0.032 ----- 0.252 0.739 0.676 RESID 93 (E): 0.077 ----- ----- -0.059 -0.337 -0.242 RESID 94 (K): 1.192 -0.011 ----- 0.860 -0.233 -0.090 RESID 95 (L): -0.937 -0.129 ----- 1.589 -0.285 0.886 RESID 96 (K): 0.157 -0.192 ----- 1.564 -0.169 -0.120 RESID 97 (K): -3.928 -0.020 ----- 0.714 0.276 0.034 RESID 98 (I): -3.588 0.159 ----- 0.536 -0.338 -0.102 RESID 99 (V): -0.863 0.191 ----- 0.733 0.063 0.534 RESID 100 (E): -2.015 0.010 ----- 0.012 -1.450 -0.280 RESID 101 (L): -1.112 -0.160 ----- -1.018 -0.858 0.004 RESID 102 (I): 1.171 -0.703 ----- 3.147 ----- -0.385 RESID 103 (P): ----- -0.094 ----- 1.259 -1.146 ----- RESID 104 (S): -2.332 -0.062 ----- 0.571 -0.707 -0.376 RESID 105 (T): 0.176 -0.274 ----- 3.128 -1.178 0.314 RESID 106 (S): -1.491 -0.281 ----- 2.180 0.105 -0.552 RESID 107 (S): -0.554 -0.046 ----- -0.557 0.073 0.496 RESID 108 (A): -0.897 0.121 ----- -0.973 1.170 0.334 RESID 109 (V): -3.251 0.083 ----- -1.506 ----- -0.544 RESID 110 (P): ----- 0.188 ----- 0.022 0.127 ----- RESID 111 (L): -1.926 0.028 ----- 0.554 0.942 0.263 RESID 112 (I): -2.506 0.210 ----- 0.067 ----- -0.580 RESID 113 (G): 0.127 ----- ----- 0.974 ----- 0.579 RESID 114 (K): -0.604 -0.072 ----- 0.433 ----- -0.238 RESID 115 (Y): -2.375 -0.078 ----- -0.634 ----- 0.460 RESID 116 (M): ----- ----- ----- ----- ----- 0.309 RESID 117 (L): -2.192 -0.098 ----- 1.369 -0.339 0.032 RESID 118 (F): -0.529 0.201 ----- -0.360 ----- 0.080 RESID 119 (T): 1.942 -0.359 ----- 1.652 0.258 0.114 RESID 120 (K): -0.665 -0.011 ----- 1.091 0.385 0.808 RESID 121 (E): -1.281 0.118 ----- 0.867 -0.973 0.289 RESID 122 (F): 3.517 0.043 ----- 1.096 0.130 0.860 RESID 123 (V): 5.538 -0.719 ----- 3.200 -0.271 1.271 RESID 124 (E): -3.579 0.030 ----- 0.680 -0.290 0.417 RESID 125 (S): -0.018 0.079 ----- 1.193 0.377 0.468 RESID 126 (S): 0.626 -0.186 ----- 1.102 ----- -0.161 RESID 127 (I): 2.304 -0.324 ----- 1.687 -0.063 0.613 RESID 128 (K): -0.777 ----- ----- 0.384 0.025 0.355 RESID 129 (I): 2.718 0.095 ----- -0.038 -0.452 0.408 RESID 130 (T): 2.824 -0.034 ----- 3.180 ----- 0.439 RESID 131 (E): -2.697 -0.083 ----- 0.985 ----- 0.289 RESID 132 (E): 0.390 0.030 ----- 1.138 -1.525 0.449 RESID 133 (V): -1.208 0.046 ----- 1.420 0.903 0.769 RESID 134 (I): 2.188 0.053 ----- 1.272 1.113 0.713 RESID 135 (N): -0.742 0.188 ----- -0.584 0.742 0.075 RESID 136 (T): -3.090 0.061 ----- -2.075 1.010 0.284 RESID 137 (H): -1.904 0.347 ----- -2.234 -1.362 0.282 RESID 138 (H): 1.776 0.372 ----- -1.973 -1.384 -0.091 RESID 139 (R): 4.287 0.535 ----- -1.824 0.330 0.716 DATA CS_STAT_INFO N RMS: 1.996 ppm Count: 121 Average Difference: 0.190 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 131 Average Difference: -0.073 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 128 Average Difference: -0.303 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 0.764 ppm Count: 104 Average Difference: 0.057 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 123 Average Difference: -0.278 +/- 0.418 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.830 -0.092 RESID 8 (H): CA 55.776 55.776 55.297 0.479 RESID 8 (H): CB 29.344 29.344 31.289 -1.945 RESID 8 (H): H 8.686 8.686 8.269 0.417 RESID 9 (A): N 124.079 124.079 124.808 -0.729 RESID 9 (A): HA 4.387 4.387 4.489 -0.102 RESID 9 (A): CA 53.287 53.287 52.781 0.506 RESID 9 (A): CB 19.175 19.175 20.280 -1.105 RESID 9 (A): H 8.457 8.457 8.524 -0.067 RESID 10 (M): N 120.430 120.430 119.040 1.390 RESID 10 (M): HA 4.390 4.390 4.526 -0.136 RESID 10 (M): CA 57.753 57.753 58.088 -0.335 RESID 10 (M): CB 32.355 32.355 32.091 0.264 RESID 10 (M): H 8.545 8.545 8.308 0.237 RESID 11 (V): N 119.159 119.159 115.025 4.134 RESID 11 (V): HA 4.016 4.016 4.167 -0.151 RESID 11 (V): CA 65.271 65.271 64.419 0.852 RESID 11 (V): CB 31.611 31.611 31.023 0.589 RESID 11 (V): H 8.339 8.339 8.059 0.280 RESID 12 (I): N 119.461 119.461 120.173 -0.712 RESID 12 (I): HA 3.953 3.953 4.090 -0.137 RESID 12 (I): CA 64.334 64.334 63.085 1.249 RESID 12 (I): CB 37.496 37.496 38.633 -1.137 RESID 12 (I): H 7.705 7.705 7.952 -0.247 RESID 13 (D): N 119.460 119.460 120.698 -1.238 RESID 13 (D): HA 4.384 4.384 4.505 -0.121 RESID 13 (D): CA 57.524 57.524 57.073 0.451 RESID 13 (D): CB 39.412 39.412 40.757 -1.345 RESID 13 (D): H 8.172 8.172 7.936 0.235 RESID 14 (H): N 116.421 116.421 117.936 -1.515 RESID 14 (H): HA 4.540 4.540 4.449 0.091 RESID 14 (H): CA 58.748 58.748 58.822 -0.074 RESID 14 (H): CB 28.652 28.652 30.009 -1.357 RESID 14 (H): H 8.138 8.138 8.423 -0.285 RESID 15 (I): N 119.970 119.970 119.539 0.431 RESID 15 (I): HA 3.808 3.808 4.028 -0.220 RESID 15 (I): CA 65.404 65.404 63.579 1.825 RESID 15 (I): CB 37.787 37.787 37.752 0.035 RESID 15 (I): H 8.224 8.224 7.695 0.529 RESID 16 (L): N 118.635 118.635 122.293 -3.658 RESID 16 (L): HA 3.992 3.992 2.446 1.546 RESID 16 (L): CA 58.786 58.786 57.383 1.403 RESID 16 (L): H 8.480 8.480 7.729 0.751 RESID 17 (K): N 118.257 118.257 118.141 0.116 RESID 17 (K): HA 4.094 4.094 4.056 0.038 RESID 17 (K): CA 59.882 59.882 59.106 0.776 RESID 17 (K): CB 32.216 32.216 31.789 0.427 RESID 17 (K): H 8.098 8.098 7.726 0.372 RESID 18 (C): N 117.220 117.220 118.162 -0.942 RESID 18 (C): HA 4.329 4.329 4.309 0.020 RESID 18 (C): CA 63.218 63.218 63.065 0.153 RESID 18 (C): CB 26.822 26.822 27.314 -0.492 RESID 18 (C): H 7.899 7.899 8.054 -0.155 RESID 19 (V): N 118.929 118.929 120.060 -1.131 RESID 19 (V): HA 3.725 3.725 4.089 -0.364 RESID 19 (V): CA 67.080 67.080 64.644 2.436 RESID 19 (V): CB 32.057 32.057 31.730 0.327 RESID 19 (V): H 8.352 8.352 7.240 1.112 RESID 20 (F): N 120.244 120.244 119.914 0.330 RESID 20 (F): HA 4.274 4.274 4.309 -0.035 RESID 20 (F): CA 61.626 61.626 60.796 0.830 RESID 20 (F): CB 39.080 39.080 39.267 -0.187 RESID 20 (F): H 8.791 8.791 8.759 0.032 RESID 21 (D): N 118.761 118.761 120.351 -1.590 RESID 21 (D): HA 4.363 4.363 4.433 -0.070 RESID 21 (D): CA 57.517 57.517 57.319 0.197 RESID 21 (D): CB 40.068 40.068 40.887 -0.819 RESID 21 (D): H 8.705 8.705 7.858 0.847 RESID 22 (K): N 118.200 118.200 119.036 -0.836 RESID 22 (K): HA 4.194 4.194 4.008 0.186 RESID 22 (K): CA 58.593 58.593 59.270 -0.677 RESID 22 (K): CB 32.299 32.299 32.242 0.057 RESID 22 (K): H 7.810 7.810 7.581 0.229 RESID 23 (I): N 118.534 118.534 118.837 -0.303 RESID 23 (I): HA 3.781 3.781 3.430 0.351 RESID 23 (I): CA 65.096 65.096 64.847 0.248 RESID 23 (I): H 8.351 8.351 7.585 0.766 RESID 24 (C): N 117.155 117.155 115.264 1.891 RESID 24 (C): HA 4.049 4.049 4.192 -0.143 RESID 24 (C): CA 63.499 63.499 61.302 2.197 RESID 24 (C): CB 26.626 26.626 27.539 -0.913 RESID 24 (C): H 8.203 8.203 7.767 0.436 RESID 25 (K): N 119.995 119.995 120.905 -0.910 RESID 25 (K): CA 58.762 58.762 59.106 -0.344 RESID 25 (K): CB 32.385 32.385 32.835 -0.450 RESID 25 (K): H 7.760 7.760 7.377 0.383 RESID 26 (I): N 119.168 119.168 116.302 2.866 RESID 26 (I): HA 3.974 3.974 3.734 0.240 RESID 26 (I): CA 64.106 64.106 64.613 -0.507 RESID 26 (I): CB 37.556 37.556 37.153 0.404 RESID 26 (I): H 8.055 8.055 8.536 -0.481 RESID 27 (G): N 108.257 108.257 106.687 1.570 RESID 27 (G): CA 46.989 46.989 46.613 0.376 RESID 27 (G): H 8.568 8.568 7.811 0.757 RESID 28 (T): N 112.727 112.727 114.037 -1.310 RESID 28 (T): HA 3.912 3.912 4.317 -0.405 RESID 28 (T): CA 64.717 64.717 63.953 0.764 RESID 28 (T): CB 69.375 69.375 68.925 0.450 RESID 28 (T): H 8.059 8.059 7.908 0.151 RESID 29 (E): N 120.068 120.068 121.228 -1.160 RESID 29 (E): CA 57.604 57.604 59.171 -1.567 RESID 29 (E): CB 29.093 29.093 29.796 -0.703 RESID 29 (E): H 8.113 8.113 7.579 0.534 RESID 30 (S): N 114.882 114.882 116.100 -1.218 RESID 30 (S): HA 4.374 4.374 4.093 0.281 RESID 30 (S): CA 60.353 60.353 61.376 -1.023 RESID 30 (S): H 8.060 8.060 7.718 0.342 RESID 31 (V): N 122.098 122.098 120.193 1.905 RESID 31 (V): HA 4.017 4.017 3.692 0.325 RESID 31 (V): CA 64.627 64.627 65.555 -0.928 RESID 31 (V): CB 31.985 31.985 31.485 0.500 RESID 31 (V): H 8.127 8.127 7.896 0.231 RESID 32 (E): N 120.280 120.280 119.786 0.494 RESID 32 (E): HA 4.318 4.318 4.107 0.211 RESID 32 (E): CA 57.887 57.887 59.052 -1.165 RESID 32 (E): CB 28.653 28.653 29.382 -0.729 RESID 32 (E): H 8.243 8.243 7.781 0.462 RESID 33 (A): N 121.715 121.715 121.736 -0.021 RESID 33 (A): HA 4.189 4.189 3.941 0.248 RESID 33 (A): CA 54.724 54.724 54.280 0.444 RESID 33 (A): CB 18.728 18.728 17.980 0.748 RESID 33 (A): H 8.218 8.218 7.627 0.591 RESID 34 (G): N 104.656 104.656 105.259 -0.603 RESID 34 (G): CA 47.074 47.074 46.000 1.074 RESID 34 (G): H 8.308 8.308 7.875 0.433 RESID 35 (R): N 119.958 119.958 120.726 -0.768 RESID 35 (R): HA 4.276 4.276 4.275 0.001 RESID 35 (R): CA 58.025 58.025 55.471 2.554 RESID 35 (R): CB 30.289 30.289 29.517 0.772 RESID 35 (R): H 7.975 7.975 7.421 0.554 RESID 36 (L): N 118.931 118.931 121.440 -2.509 RESID 36 (L): HA 4.224 4.224 4.109 0.115 RESID 36 (L): CA 57.803 57.803 58.094 -0.291 RESID 36 (L): CB 42.193 42.193 41.842 0.351 RESID 36 (L): H 7.958 7.958 8.487 -0.529 RESID 37 (I): N 118.087 118.087 118.491 -0.404 RESID 37 (I): HA 3.931 3.931 3.695 0.236 RESID 37 (I): CA 63.859 63.859 63.392 0.467 RESID 37 (I): CB 38.039 38.039 37.698 0.341 RESID 37 (I): H 7.904 7.904 7.695 0.209 RESID 38 (E): N 120.989 120.989 120.746 0.243 RESID 38 (E): HA 4.231 4.231 4.082 0.149 RESID 38 (E): CA 58.445 58.445 59.362 -0.917 RESID 38 (E): CB 29.011 29.011 29.482 -0.471 RESID 38 (E): H 8.041 8.041 7.495 0.546 RESID 39 (L): N 120.111 120.111 120.425 -0.314 RESID 39 (L): HA 4.271 4.271 4.064 0.207 RESID 39 (L): CA 57.411 57.411 57.399 0.012 RESID 39 (L): CB 42.295 42.295 41.544 0.750 RESID 39 (L): H 8.173 8.173 7.862 0.311 RESID 40 (S): N 113.806 113.806 112.947 0.859 RESID 40 (S): HA 4.312 4.312 4.319 -0.007 RESID 40 (S): CA 60.406 60.406 59.703 0.703 RESID 40 (S): CB 63.646 63.646 63.742 -0.096 RESID 40 (S): H 8.031 8.031 7.696 0.335 RESID 41 (Q): N 120.139 120.139 119.965 0.174 RESID 41 (Q): HA 4.396 4.396 4.109 0.287 RESID 41 (Q): CA 56.601 56.601 56.568 0.034 RESID 41 (Q): CB 29.385 29.385 27.382 2.003 RESID 41 (Q): H 7.956 7.956 7.518 0.438 RESID 42 (E): N 119.728 119.728 123.437 -3.709 RESID 42 (E): HA 4.373 4.373 4.521 -0.148 RESID 42 (E): CA 57.089 57.089 56.224 0.865 RESID 42 (E): CB 29.355 29.355 29.989 -0.634 RESID 42 (E): H 8.114 8.114 8.240 -0.126 RESID 43 (G): N 108.655 108.655 109.374 -0.719 RESID 43 (G): CA 45.623 45.623 45.202 0.421 RESID 43 (G): H 8.325 8.325 8.576 -0.251 RESID 44 (G): N 107.872 107.872 108.269 -0.397 RESID 44 (G): CA 45.487 45.487 44.992 0.495 RESID 44 (G): H 8.105 8.105 7.958 0.147 RESID 48 (G): CA 45.395 45.395 44.103 1.292 RESID 49 (P): HA 4.469 4.469 4.614 -0.145 RESID 49 (P): CA 65.430 65.430 64.226 1.204 RESID 49 (P): CB 32.321 32.321 32.186 0.135 RESID 50 (L): N 116.864 116.864 117.822 -0.958 RESID 50 (L): HA 4.202 4.202 4.242 -0.040 RESID 50 (L): CA 57.549 57.549 56.855 0.694 RESID 50 (L): CB 41.699 41.699 41.538 0.162 RESID 50 (L): H 8.336 8.336 7.598 0.738 RESID 51 (Y): N 118.433 118.433 120.819 -2.386 RESID 51 (Y): HA 4.165 4.165 4.153 0.012 RESID 51 (Y): CA 61.034 61.034 60.868 0.166 RESID 51 (Y): CB 38.484 38.484 38.152 0.332 RESID 51 (Y): H 7.765 7.765 7.863 -0.098 RESID 52 (F): N 117.945 117.945 120.342 -2.397 RESID 52 (F): HA 4.260 4.260 3.475 0.785 RESID 52 (F): CA 61.251 61.251 60.519 0.732 RESID 52 (F): CB 39.319 39.319 38.532 0.787 RESID 52 (F): H 7.873 7.873 7.753 0.120 RESID 53 (V): N 117.468 117.468 118.623 -1.155 RESID 53 (V): HA 3.652 3.652 2.982 0.670 RESID 53 (V): CA 66.298 66.298 66.014 0.284 RESID 53 (V): CB 31.810 31.810 31.357 0.453 RESID 53 (V): H 7.864 7.864 7.227 0.637 RESID 54 (V): N 116.929 116.929 120.572 -3.643 RESID 54 (V): HA 3.702 3.702 3.615 0.087 RESID 54 (V): CA 66.067 66.067 66.314 -0.247 RESID 54 (V): CB 31.801 31.801 31.478 0.323 RESID 54 (V): H 7.958 7.958 7.827 0.131 RESID 55 (N): N 115.543 115.543 116.926 -1.383 RESID 55 (N): HA 4.630 4.630 4.658 -0.028 RESID 55 (N): CA 55.460 55.460 55.301 0.159 RESID 55 (N): CB 39.929 39.929 39.352 0.577 RESID 55 (N): H 7.823 7.823 7.977 -0.154 RESID 56 (V): N 116.125 116.125 118.226 -2.101 RESID 56 (V): HA 4.097 4.097 3.921 0.176 RESID 56 (V): CA 64.139 64.139 64.823 -0.684 RESID 56 (V): CB 32.003 32.003 32.596 -0.593 RESID 56 (V): H 7.664 7.664 7.594 0.070 RESID 57 (I): N 116.872 116.872 118.664 -1.792 RESID 57 (I): HA 4.009 4.009 3.786 0.223 RESID 57 (I): CA 63.550 63.550 62.955 0.595 RESID 57 (I): CB 37.763 37.763 36.470 1.293 RESID 57 (I): H 7.587 7.587 7.832 -0.245 RESID 58 (E): N 118.190 118.190 120.770 -2.580 RESID 58 (E): HA 4.199 4.199 4.131 0.068 RESID 58 (E): CA 60.305 60.305 61.907 -1.602 RESID 58 (E): H 8.114 8.114 7.823 0.291 RESID 59 (P): HA 4.509 4.509 4.366 0.143 RESID 59 (P): CA 65.562 65.562 65.096 0.466 RESID 59 (P): CB 31.466 31.466 31.242 0.224 RESID 60 (C): N 115.035 115.035 117.852 -2.817 RESID 60 (C): HA 4.268 4.268 4.077 0.191 RESID 60 (C): CA 62.113 62.113 62.973 -0.860 RESID 60 (C): CB 26.990 26.990 27.884 -0.894 RESID 60 (C): H 7.913 7.913 7.452 0.461 RESID 61 (K): N 121.184 121.184 120.213 0.971 RESID 61 (K): HA 4.272 4.272 3.877 0.395 RESID 61 (K): CA 59.089 59.089 60.050 -0.961 RESID 61 (K): CB 32.428 32.428 32.083 0.345 RESID 61 (K): H 8.197 8.197 8.329 -0.132 RESID 62 (K): N 118.253 118.253 116.780 1.473 RESID 62 (K): CA 57.844 57.844 59.076 -1.232 RESID 62 (K): CB 32.090 32.090 32.425 -0.335 RESID 62 (K): H 7.982 7.982 7.633 0.349 RESID 63 (F): N 118.763 118.763 117.691 1.072 RESID 63 (F): HA 4.255 4.255 4.521 -0.266 RESID 63 (F): CA 60.534 60.534 59.848 0.686 RESID 63 (F): CB 39.150 39.150 39.630 -0.480 RESID 63 (F): H 8.155 8.155 7.425 0.730 RESID 64 (S): N 114.881 114.881 115.649 -0.768 RESID 64 (S): HA 4.268 4.268 4.168 0.100 RESID 64 (S): CA 61.588 61.588 62.049 -0.461 RESID 64 (S): CB 63.175 63.175 62.807 0.368 RESID 64 (S): H 8.218 8.218 8.077 0.141 RESID 65 (E): N 120.937 120.937 120.218 0.719 RESID 65 (E): HA 4.284 4.284 4.102 0.182 RESID 65 (E): CA 58.211 58.211 58.921 -0.710 RESID 65 (E): CB 28.962 28.962 29.350 -0.388 RESID 65 (E): H 8.067 8.067 7.783 0.284 RESID 66 (L): N 118.904 118.904 117.098 1.806 RESID 66 (L): HA 4.263 4.263 4.034 0.229 RESID 66 (L): CA 57.222 57.222 57.249 -0.027 RESID 66 (L): CB 42.325 42.325 41.233 1.092 RESID 66 (L): H 8.003 8.003 7.638 0.365 RESID 67 (T): N 108.190 108.190 108.938 -0.748 RESID 67 (T): HA 4.043 4.043 4.270 -0.227 RESID 67 (T): CA 64.579 64.579 65.169 -0.590 RESID 67 (T): CB 69.410 69.410 68.454 0.956 RESID 67 (T): H 7.783 7.783 7.665 0.118 RESID 68 (G): N 108.141 108.141 108.006 0.135 RESID 68 (G): CA 46.244 46.244 45.375 0.869 RESID 68 (G): H 7.964 7.964 7.601 0.363 RESID 69 (L): N 120.124 120.124 120.925 -0.801 RESID 69 (L): HA 4.352 4.352 4.601 -0.249 RESID 69 (L): CA 56.486 56.486 56.087 0.399 RESID 69 (L): CB 42.374 42.374 42.590 -0.216 RESID 69 (L): H 7.749 7.749 7.663 0.086 RESID 70 (V): N 115.546 115.546 116.941 -1.395 RESID 70 (V): HA 3.935 3.935 3.943 -0.008 RESID 70 (V): CA 63.630 63.630 64.534 -0.904 RESID 70 (V): CB 32.264 32.264 32.434 -0.170 RESID 70 (V): H 7.607 7.607 7.570 0.037 RESID 71 (F): N 119.035 119.035 115.629 3.406 RESID 71 (F): HA 4.558 4.558 4.573 -0.015 RESID 71 (F): CA 58.547 58.547 59.505 -0.958 RESID 71 (F): CB 39.300 39.300 40.092 -0.792 RESID 71 (F): H 7.618 7.618 7.861 -0.243 RESID 72 (Y): N 118.365 118.365 117.488 0.877 RESID 72 (Y): HA 4.579 4.579 4.639 -0.060 RESID 72 (Y): CA 58.097 58.097 59.638 -1.541 RESID 72 (Y): CB 39.244 39.244 40.577 -1.333 RESID 72 (Y): H 7.740 7.740 8.044 -0.304 RESID 73 (L): N 121.184 121.184 121.748 -0.564 RESID 73 (L): HA 4.575 4.575 4.833 -0.258 RESID 73 (L): CA 53.549 53.549 51.376 2.173 RESID 73 (L): CB 42.081 42.081 42.691 -0.610 RESID 73 (L): H 7.713 7.713 7.455 0.258 RESID 74 (P): HA 4.638 4.638 4.577 0.061 RESID 74 (P): CA 63.204 63.204 62.946 0.258 RESID 74 (P): CB 31.681 31.681 32.276 -0.595 RESID 75 (T): N 113.231 113.231 116.637 -3.406 RESID 75 (T): HA 4.339 4.339 4.448 -0.109 RESID 75 (T): CA 62.684 62.684 62.733 -0.049 RESID 75 (T): H 8.217 8.217 8.528 -0.311 RESID 76 (D): N 120.892 120.892 118.915 1.977 RESID 76 (D): HA 4.790 4.790 4.697 0.093 RESID 76 (D): CA 54.239 54.239 53.818 0.421 RESID 76 (D): CB 40.315 40.315 42.704 -2.389 RESID 76 (D): H 8.406 8.406 7.360 1.046 RESID 77 (S): N 115.861 115.861 114.269 1.592 RESID 77 (S): HA 4.345 4.345 4.326 0.019 RESID 77 (S): CA 60.528 60.528 59.756 0.772 RESID 77 (S): CB 63.812 63.812 64.013 -0.201 RESID 77 (S): H 8.238 8.238 8.580 -0.342 RESID 78 (G): N 110.440 110.440 107.195 3.245 RESID 78 (G): CA 46.653 46.653 45.003 1.650 RESID 78 (G): H 8.570 8.570 7.870 0.700 RESID 79 (E): N 121.242 121.242 122.010 -0.768 RESID 79 (E): HA 4.320 4.320 4.024 0.296 RESID 79 (E): CA 58.018 58.018 59.475 -1.457 RESID 79 (E): CB 29.082 29.082 29.884 -0.802 RESID 79 (E): H 8.237 8.237 8.541 -0.304 RESID 80 (K): N 119.708 119.708 119.108 0.600 RESID 80 (K): HA 4.319 4.319 4.094 0.225 RESID 80 (K): CA 57.881 57.881 59.187 -1.306 RESID 80 (K): CB 32.746 32.746 31.618 1.128 RESID 80 (K): H 8.252 8.252 8.620 -0.368 RESID 81 (M): N 119.849 119.849 117.519 2.330 RESID 81 (M): HA 4.367 4.367 4.214 0.153 RESID 81 (M): CA 57.845 57.845 59.270 -1.425 RESID 81 (M): CB 32.658 32.658 32.134 0.524 RESID 81 (M): H 8.419 8.419 7.893 0.526 RESID 82 (T): N 114.947 114.947 114.125 0.822 RESID 82 (T): HA 4.132 4.132 4.043 0.089 RESID 82 (T): CA 65.377 65.377 66.115 -0.738 RESID 82 (T): CB 69.035 69.035 68.594 0.441 RESID 82 (T): H 8.115 8.115 8.114 0.001 RESID 83 (E): N 121.416 121.416 119.084 2.332 RESID 83 (E): HA 4.373 4.373 4.221 0.152 RESID 83 (E): CA 58.064 58.064 58.593 -0.529 RESID 83 (E): CB 28.942 28.942 29.768 -0.826 RESID 83 (E): H 8.336 8.336 8.260 0.076 RESID 84 (S): N 115.783 115.783 115.028 0.755 RESID 84 (S): HA 4.278 4.278 4.343 -0.065 RESID 84 (S): CA 61.685 61.685 60.505 1.180 RESID 84 (S): H 8.191 8.191 7.771 0.420 RESID 85 (K): N 121.318 121.318 122.246 -0.928 RESID 85 (K): HA 4.085 4.085 4.186 -0.101 RESID 85 (K): CA 59.788 59.788 59.196 0.592 RESID 85 (K): CB 32.430 32.430 32.495 -0.065 RESID 85 (K): H 8.113 8.113 7.661 0.452 RESID 86 (S): N 115.042 115.042 112.519 2.523 RESID 86 (S): HA 4.389 4.389 4.423 -0.034 RESID 86 (S): CA 61.437 61.437 60.853 0.584 RESID 86 (S): CB 63.116 63.116 63.004 0.112 RESID 86 (S): H 8.066 8.066 7.819 0.247 RESID 87 (V): N 122.920 122.920 122.108 0.812 RESID 87 (V): HA 4.380 4.380 3.900 0.480 RESID 87 (V): CA 66.123 66.123 65.667 0.456 RESID 87 (V): CB 31.379 31.379 31.608 -0.230 RESID 87 (V): H 8.103 8.103 7.783 0.320 RESID 88 (L): N 119.501 119.501 119.243 0.258 RESID 88 (L): HA 4.122 4.122 4.095 0.027 RESID 88 (L): CA 57.906 57.906 57.931 -0.025 RESID 88 (L): CB 41.944 41.944 41.037 0.907 RESID 88 (L): H 8.146 8.146 7.643 0.503 RESID 89 (K): N 120.285 120.285 119.028 1.257 RESID 89 (K): HA 4.095 4.095 4.175 -0.080 RESID 89 (K): CA 59.887 59.887 59.182 0.705 RESID 89 (K): CB 32.226 32.226 32.244 -0.018 RESID 89 (K): H 8.245 8.245 7.933 0.312 RESID 90 (S): N 115.131 115.131 114.073 1.058 RESID 90 (S): HA 4.362 4.362 4.447 -0.085 RESID 90 (S): CA 61.815 61.815 60.068 1.747 RESID 90 (S): H 8.037 8.037 7.609 0.428 RESID 91 (L): N 120.855 120.855 121.299 -0.444 RESID 91 (L): HA 4.148 4.148 4.312 -0.164 RESID 91 (L): CA 58.413 58.413 57.877 0.536 RESID 91 (L): CB 42.175 42.175 42.064 0.111 RESID 91 (L): H 8.445 8.445 8.226 0.219 RESID 92 (T): N 112.933 112.933 115.614 -2.681 RESID 92 (T): HA 3.904 3.904 3.941 -0.037 RESID 92 (T): CA 67.390 67.390 66.201 1.189 RESID 92 (T): CB 69.367 69.367 68.270 1.097 RESID 92 (T): H 8.383 8.383 7.679 0.704 RESID 93 (E): N 120.387 120.387 120.096 0.291 RESID 93 (E): CA 59.487 59.487 59.141 0.346 RESID 93 (E): CB 29.145 29.145 29.151 -0.006 RESID 93 (E): H 7.971 7.971 8.523 -0.552 RESID 94 (K): N 118.470 118.470 117.796 0.674 RESID 94 (K): HA 4.166 4.166 4.223 -0.057 RESID 94 (K): CA 59.046 59.046 57.841 1.205 RESID 94 (K): CB 32.347 32.347 32.646 -0.299 RESID 94 (K): H 7.804 7.804 8.006 -0.202 RESID 95 (L): N 118.397 118.397 118.904 -0.507 RESID 95 (L): HA 4.159 4.159 4.236 -0.077 RESID 95 (L): CA 57.877 57.877 56.534 1.343 RESID 95 (L): CB 41.949 41.949 42.187 -0.238 RESID 95 (L): H 8.256 8.256 7.868 0.388 RESID 96 (K): N 117.747 117.747 119.342 -1.595 RESID 96 (K): HA 3.940 3.940 4.041 -0.101 RESID 96 (K): CA 60.282 60.282 59.517 0.764 RESID 96 (K): CB 32.349 32.349 31.929 0.420 RESID 96 (K): H 8.105 8.105 8.335 -0.230 RESID 97 (K): N 116.451 116.451 119.490 -3.039 RESID 97 (K): HA 4.167 4.167 4.187 -0.020 RESID 97 (K): CA 58.543 58.543 57.405 1.138 RESID 97 (K): CB 32.151 32.151 31.955 0.196 RESID 97 (K): H 7.520 7.520 7.712 -0.192 RESID 98 (I): N 117.587 117.587 122.257 -4.670 RESID 98 (I): HA 3.930 3.930 3.785 0.145 RESID 98 (I): CA 64.299 64.299 63.898 0.401 RESID 98 (I): CB 37.749 37.749 37.984 -0.235 RESID 98 (I): H 7.782 7.782 7.660 0.122 RESID 99 (V): N 116.989 116.989 118.894 -1.905 RESID 99 (V): HA 3.825 3.825 3.631 0.194 RESID 99 (V): CA 65.963 65.963 65.434 0.528 RESID 99 (V): CB 31.482 31.482 31.962 -0.479 RESID 99 (V): H 7.917 7.917 7.455 0.462 RESID 100 (E): N 116.782 116.782 118.583 -1.801 RESID 100 (E): HA 4.213 4.213 4.183 0.030 RESID 100 (E): CA 57.974 57.974 57.822 0.152 RESID 100 (E): CB 28.923 28.923 30.274 -1.351 RESID 100 (E): H 7.702 7.702 8.008 -0.306 RESID 101 (L): N 118.218 118.218 120.405 -2.187 RESID 101 (L): HA 4.155 4.155 4.299 -0.144 RESID 101 (L): CA 55.736 55.736 56.965 -1.229 RESID 101 (L): CB 43.039 43.039 43.814 -0.775 RESID 101 (L): H 7.751 7.751 7.758 -0.007 RESID 102 (I): N 119.412 119.412 116.097 3.315 RESID 102 (I): HA 3.727 3.727 4.418 -0.691 RESID 102 (I): CA 61.809 61.809 58.842 2.967 RESID 102 (I): H 7.559 7.559 7.805 -0.246 RESID 103 (P): HA 4.587 4.587 4.587 0.000 RESID 103 (P): CA 64.289 64.289 62.722 1.567 RESID 103 (P): CB 31.886 31.886 30.535 1.351 RESID 104 (S): N 112.794 112.794 121.360 -8.566 RESID 104 (S): HA 4.571 4.571 4.464 0.107 RESID 104 (S): CA 59.286 59.286 58.678 0.608 RESID 104 (S): CB 63.849 63.849 63.845 0.004 RESID 104 (S): H 8.100 8.100 8.016 0.084 RESID 105 (T): N 114.655 114.655 112.134 2.521 RESID 105 (T): HA 4.318 4.318 4.242 0.076 RESID 105 (T): CA 64.056 64.056 62.222 1.834 RESID 105 (T): CB 69.861 69.861 69.315 0.546 RESID 105 (T): H 8.186 8.186 8.246 -0.060 RESID 106 (S): N 116.165 116.165 115.044 1.121 RESID 106 (S): HA 4.344 4.344 4.553 -0.209 RESID 106 (S): CA 60.864 60.864 59.884 0.980 RESID 106 (S): CB 63.462 63.462 63.104 0.358 RESID 106 (S): H 8.200 8.200 8.640 -0.440 RESID 107 (S): N 116.732 116.732 117.441 -0.709 RESID 107 (S): HA 4.413 4.413 4.444 -0.031 RESID 107 (S): CA 60.051 60.051 61.206 -1.155 RESID 107 (S): CB 63.921 63.921 63.687 0.234 RESID 107 (S): H 8.114 8.114 7.902 0.212 RESID 108 (A): N 122.523 122.523 124.277 -1.754 RESID 108 (A): HA 4.434 4.434 4.325 0.109 RESID 108 (A): CA 53.482 53.482 54.537 -1.055 RESID 108 (A): CB 19.331 19.331 18.389 0.942 RESID 108 (A): H 8.022 8.022 7.562 0.460 RESID 109 (V): N 117.146 117.146 120.404 -3.258 RESID 109 (V): HA 3.788 3.788 3.855 -0.067 RESID 109 (V): CA 66.835 66.835 68.197 -1.362 RESID 109 (V): H 7.829 7.829 7.578 0.251 RESID 110 (P): HA 4.480 4.480 4.350 0.130 RESID 110 (P): CA 65.445 65.445 65.345 0.100 RESID 110 (P): CB 31.379 31.379 31.324 0.055 RESID 111 (L): N 117.393 117.393 119.703 -2.310 RESID 111 (L): HA 4.213 4.213 4.126 0.087 RESID 111 (L): CA 57.782 57.782 57.591 0.191 RESID 111 (L): CB 42.448 42.448 42.319 0.129 RESID 111 (L): H 7.538 7.538 7.235 0.303 RESID 112 (I): N 117.001 117.001 119.722 -2.721 RESID 112 (I): HA 4.001 4.001 3.933 0.068 RESID 112 (I): CA 64.626 64.626 64.154 0.472 RESID 112 (I): H 8.118 8.118 8.625 -0.507 RESID 113 (G): N 106.840 106.840 106.901 -0.061 RESID 113 (G): CA 47.772 47.772 46.636 1.136 RESID 113 (G): H 8.409 8.409 7.920 0.489 RESID 114 (K): N 120.736 120.736 122.602 -1.866 RESID 114 (K): HA 4.120 4.120 4.006 0.114 RESID 114 (K): CA 59.138 59.138 58.941 0.197 RESID 114 (K): H 7.847 7.847 7.605 0.242 RESID 115 (Y): N 117.055 117.055 117.133 -0.078 RESID 115 (Y): HA 4.272 4.272 4.444 -0.172 RESID 115 (Y): CA 60.430 60.430 60.422 0.008 RESID 115 (Y): H 7.891 7.891 7.366 0.525 RESID 116 (M): H 8.170 8.170 7.661 0.509 RESID 117 (L): N 117.768 117.768 119.178 -1.410 RESID 117 (L): HA 3.909 3.909 4.143 -0.234 RESID 117 (L): CA 58.594 58.594 56.629 1.965 RESID 117 (L): CB 41.336 41.336 42.146 -0.810 RESID 117 (L): H 7.781 7.781 7.606 0.175 RESID 118 (F): N 118.204 118.204 120.355 -2.151 RESID 118 (F): HA 4.428 4.428 4.121 0.307 RESID 118 (F): CA 60.735 60.735 62.020 -1.285 RESID 118 (F): H 8.024 8.024 7.864 0.160 RESID 119 (T): N 114.941 114.941 112.458 2.483 RESID 119 (T): HA 3.972 3.972 4.073 -0.101 RESID 119 (T): CA 67.518 67.518 65.811 1.707 RESID 119 (T): CB 69.194 69.194 68.483 0.711 RESID 119 (T): H 8.171 8.171 7.925 0.246 RESID 120 (K): N 121.758 121.758 121.184 0.574 RESID 120 (K): HA 3.980 3.980 4.108 -0.128 RESID 120 (K): CA 60.810 60.810 58.428 2.382 RESID 120 (K): CB 32.515 32.515 32.664 -0.149 RESID 120 (K): H 8.359 8.359 7.690 0.669 RESID 121 (E): N 117.504 117.504 118.583 -1.079 RESID 121 (E): HA 4.214 4.214 4.091 0.123 RESID 121 (E): CA 59.240 59.240 58.988 0.252 RESID 121 (E): CB 28.383 28.383 29.983 -1.599 RESID 121 (E): H 8.222 8.222 8.138 0.084 RESID 122 (F): N 121.586 121.586 120.506 1.080 RESID 122 (F): HA 4.294 4.294 4.211 0.083 RESID 122 (F): CA 61.574 61.574 61.344 0.230 RESID 122 (F): CB 39.359 39.359 39.191 0.168 RESID 122 (F): H 8.562 8.562 8.172 0.390 RESID 123 (V): N 121.558 121.558 118.834 2.724 RESID 123 (V): HA 3.516 3.516 3.698 -0.182 RESID 123 (V): CA 67.608 67.608 65.418 2.190 RESID 123 (V): CB 31.461 31.461 31.546 -0.085 RESID 123 (V): H 8.784 8.784 7.354 1.430 RESID 124 (E): N 118.314 118.314 120.423 -2.109 RESID 124 (E): HA 4.042 4.042 4.061 -0.019 RESID 124 (E): CA 60.207 60.207 58.787 1.420 RESID 124 (E): CB 28.425 28.425 29.141 -0.716 RESID 124 (E): H 8.564 8.564 8.017 0.547 RESID 125 (S): N 114.779 114.779 115.246 -0.467 RESID 125 (S): HA 4.265 4.265 4.115 0.150 RESID 125 (S): CA 62.342 62.342 61.220 1.122 RESID 125 (S): CB 63.162 63.162 62.762 0.400 RESID 125 (S): H 8.348 8.348 8.263 0.085 RESID 126 (S): N 118.464 118.464 117.552 0.912 RESID 126 (S): HA 4.069 4.069 4.327 -0.258 RESID 126 (S): CA 62.846 62.846 62.044 0.802 RESID 126 (S): H 8.144 8.144 7.832 0.312 RESID 127 (I): N 124.705 124.705 117.560 7.145 RESID 127 (I): HA 3.681 3.681 4.162 -0.481 RESID 127 (I): CA 65.641 65.641 63.423 2.218 RESID 127 (I): CB 38.034 38.034 37.501 0.533 RESID 127 (I): H 8.280 8.280 7.488 0.792 RESID 128 (K): N 119.907 119.907 121.388 -1.481 RESID 128 (K): CA 59.885 59.885 59.356 0.529 RESID 128 (K): CB 32.248 32.248 32.590 -0.342 RESID 128 (K): H 7.741 7.741 7.424 0.317 RESID 129 (I): N 118.807 118.807 118.806 0.001 RESID 129 (I): HA 4.107 4.107 3.851 0.256 RESID 129 (I): CA 64.392 64.392 65.239 -0.847 RESID 129 (I): CB 38.050 38.050 38.042 0.008 RESID 129 (I): H 8.215 8.215 8.522 -0.307 RESID 130 (T): N 117.328 117.328 113.014 4.314 RESID 130 (T): HA 3.921 3.921 3.965 -0.044 RESID 130 (T): CA 68.210 68.210 65.859 2.351 RESID 130 (T): H 7.988 7.988 8.126 -0.138 RESID 131 (E): N 118.968 118.968 121.396 -2.428 RESID 131 (E): HA 3.978 3.978 4.039 -0.061 RESID 131 (E): CA 59.600 59.600 59.188 0.412 RESID 131 (E): H 8.439 8.439 7.629 0.810 RESID 132 (E): N 118.712 118.712 119.468 -0.756 RESID 132 (E): HA 4.226 4.226 4.233 -0.007 RESID 132 (E): CA 59.267 59.267 58.021 1.246 RESID 132 (E): CB 28.619 28.619 30.116 -1.497 RESID 132 (E): H 7.987 7.987 7.956 0.031 RESID 133 (V): N 120.060 120.060 120.991 -0.931 RESID 133 (V): HA 3.867 3.867 3.762 0.105 RESID 133 (V): CA 66.330 66.330 65.328 1.002 RESID 133 (V): CB 32.156 32.156 31.738 0.418 RESID 133 (V): H 8.341 8.341 7.885 0.456 RESID 134 (I): N 119.699 119.699 117.046 2.653 RESID 134 (I): HA 3.860 3.860 3.605 0.255 RESID 134 (I): CA 65.184 65.184 63.346 1.838 RESID 134 (I): CB 37.902 37.902 37.106 0.796 RESID 134 (I): H 8.331 8.331 7.328 1.003 RESID 135 (N): N 117.396 117.396 118.085 -0.689 RESID 135 (N): HA 4.675 4.675 4.384 0.291 RESID 135 (N): CA 55.505 55.505 56.239 -0.734 RESID 135 (N): CB 39.127 39.127 38.333 0.794 RESID 135 (N): H 8.318 8.318 8.304 0.014 RESID 136 (T): N 111.419 111.419 114.292 -2.873 RESID 136 (T): HA 4.308 4.308 4.218 0.090 RESID 136 (T): CA 63.872 63.872 65.793 -1.921 RESID 136 (T): CB 69.779 69.779 69.133 0.646 RESID 136 (T): H 8.006 8.006 7.772 0.234 RESID 137 (H): N 118.612 118.612 118.280 0.332 RESID 137 (H): HA 4.703 4.703 4.303 0.400 RESID 137 (H): CA 56.460 56.460 58.129 -1.669 RESID 137 (H): CB 28.712 28.712 29.300 -0.588 RESID 137 (H): H 8.013 8.013 7.654 0.358 RESID 138 (H): N 118.709 118.709 117.709 1.000 RESID 138 (H): HA 4.826 4.826 4.028 0.798 RESID 138 (H): CA 55.514 55.514 57.921 -2.407 RESID 138 (H): CB 29.246 29.246 30.726 -1.480 RESID 138 (H): H 8.169 8.169 7.796 0.373 RESID 139 (R): N 123.025 123.025 119.478 3.547 RESID 139 (R): HA 4.566 4.566 4.011 0.555 RESID 139 (R): CA 56.394 56.394 58.499 -2.105 RESID 139 (R): CB 31.021 31.021 30.753 0.268 RESID 139 (R): H 8.419 8.419 7.703 0.716 N HA C CA CB H RESID 9 (A): -0.729 -0.102 ----- 0.506 -1.105 -0.067 RESID 10 (M): 1.390 -0.136 ----- -0.335 0.264 0.237 RESID 11 (V): 4.134 -0.151 ----- 0.852 0.589 0.280 RESID 12 (I): -0.712 -0.137 ----- 1.249 -1.137 -0.247 RESID 13 (D): -1.238 -0.121 ----- 0.451 -1.345 0.235 RESID 14 (H): -1.515 0.091 ----- -0.074 -1.357 -0.285 RESID 15 (I): 0.431 -0.220 ----- 1.825 0.035 0.529 RESID 16 (L): -3.658 1.546 ----- 1.403 ----- 0.751 RESID 17 (K): 0.116 0.038 ----- 0.776 0.427 0.372 RESID 18 (C): -0.942 0.020 ----- 0.153 -0.492 -0.155 RESID 19 (V): -1.131 -0.364 ----- 2.436 0.327 1.112 RESID 20 (F): 0.330 -0.035 ----- 0.830 -0.187 0.032 RESID 21 (D): -1.590 -0.070 ----- 0.197 -0.819 0.847 RESID 22 (K): -0.836 0.186 ----- -0.677 0.057 0.229 RESID 23 (I): -0.303 0.351 ----- 0.248 ----- 0.766 RESID 24 (C): 1.891 -0.143 ----- 2.197 -0.913 0.436 RESID 25 (K): -0.910 ----- ----- -0.344 -0.450 0.383 RESID 26 (I): 2.866 0.240 ----- -0.507 0.404 -0.481 RESID 27 (G): 1.570 ----- ----- 0.376 ----- 0.757 RESID 28 (T): -1.310 -0.405 ----- 0.764 0.450 0.151 RESID 29 (E): -1.160 ----- ----- -1.567 -0.703 0.534 RESID 30 (S): -1.218 0.281 ----- -1.023 ----- 0.342 RESID 31 (V): 1.905 0.325 ----- -0.928 0.500 0.231 RESID 32 (E): 0.494 0.211 ----- -1.165 -0.729 0.462 RESID 33 (A): -0.021 0.248 ----- 0.444 0.748 0.591 RESID 34 (G): -0.603 ----- ----- 1.074 ----- 0.433 RESID 35 (R): -0.768 0.001 ----- 2.554 0.772 0.554 RESID 36 (L): -2.509 0.115 ----- -0.291 0.351 -0.529 RESID 37 (I): -0.404 0.236 ----- 0.467 0.341 0.209 RESID 38 (E): 0.243 0.149 ----- -0.917 -0.471 0.546 RESID 39 (L): -0.314 0.207 ----- 0.012 0.750 0.311 RESID 40 (S): 0.859 -0.007 ----- 0.703 -0.096 0.335 RESID 41 (Q): 0.174 0.287 ----- 0.034 2.003 0.438 RESID 42 (E): -3.709 -0.148 ----- 0.865 -0.634 -0.126 RESID 43 (G): -0.719 ----- ----- 0.421 ----- -0.251 RESID 44 (G): -0.397 ----- ----- 0.495 ----- 0.147 RESID 48 (G): ----- ----- ----- 1.292 ----- ----- RESID 49 (P): ----- -0.145 ----- 1.204 0.135 ----- RESID 50 (L): -0.958 -0.040 ----- 0.694 0.162 0.738 RESID 51 (Y): -2.386 0.012 ----- 0.166 0.332 -0.098 RESID 52 (F): -2.397 0.785 ----- 0.732 0.787 0.120 RESID 53 (V): -1.155 0.670 ----- 0.284 0.453 0.637 RESID 54 (V): -3.643 0.087 ----- -0.247 0.323 0.131 RESID 55 (N): -1.383 -0.028 ----- 0.159 0.577 -0.154 RESID 56 (V): -2.101 0.176 ----- -0.684 -0.593 0.070 RESID 57 (I): -1.792 0.223 ----- 0.595 1.293 -0.245 RESID 58 (E): -2.580 0.068 ----- -1.602 ----- 0.291 RESID 59 (P): ----- 0.143 ----- 0.466 0.224 ----- RESID 60 (C): -2.817 0.191 ----- -0.860 -0.894 0.461 RESID 61 (K): 0.971 0.395 ----- -0.961 0.345 -0.132 RESID 62 (K): 1.473 ----- ----- -1.232 -0.335 0.349 RESID 63 (F): 1.072 -0.266 ----- 0.686 -0.480 0.730 RESID 64 (S): -0.768 0.100 ----- -0.461 0.368 0.141 RESID 65 (E): 0.719 0.182 ----- -0.710 -0.388 0.284 RESID 66 (L): 1.806 0.229 ----- -0.027 1.092 0.365 RESID 67 (T): -0.748 -0.227 ----- -0.590 0.956 0.118 RESID 68 (G): 0.135 ----- ----- 0.869 ----- 0.363 RESID 69 (L): -0.801 -0.249 ----- 0.399 -0.216 0.086 RESID 70 (V): -1.395 -0.008 ----- -0.904 -0.170 0.037 RESID 71 (F): 3.406 -0.015 ----- -0.958 -0.792 -0.243 RESID 72 (Y): 0.877 -0.060 ----- -1.541 -1.333 -0.304 RESID 73 (L): -0.564 -0.258 ----- 2.173 -0.610 0.258 RESID 74 (P): ----- 0.061 ----- 0.258 -0.595 ----- RESID 75 (T): -3.406 -0.109 ----- -0.049 ----- -0.311 RESID 76 (D): 1.977 0.093 ----- 0.421 -2.389 1.046 RESID 77 (S): 1.592 0.019 ----- 0.772 -0.201 -0.342 RESID 78 (G): 3.245 ----- ----- 1.650 ----- 0.700 RESID 79 (E): -0.768 0.296 ----- -1.457 -0.802 -0.304 RESID 80 (K): 0.600 0.225 ----- -1.306 1.128 -0.368 RESID 81 (M): 2.330 0.153 ----- -1.425 0.524 0.526 RESID 82 (T): 0.822 0.089 ----- -0.738 0.441 0.001 RESID 83 (E): 2.332 0.152 ----- -0.529 -0.826 0.076 RESID 84 (S): 0.755 -0.065 ----- 1.180 ----- 0.420 RESID 85 (K): -0.928 -0.101 ----- 0.592 -0.065 0.452 RESID 86 (S): 2.523 -0.034 ----- 0.584 0.112 0.247 RESID 87 (V): 0.812 0.480 ----- 0.456 -0.230 0.320 RESID 88 (L): 0.258 0.027 ----- -0.025 0.907 0.503 RESID 89 (K): 1.257 -0.080 ----- 0.705 -0.018 0.312 RESID 90 (S): 1.058 -0.085 ----- 1.747 ----- 0.428 RESID 91 (L): -0.444 -0.164 ----- 0.536 0.111 0.219 RESID 92 (T): -2.681 -0.037 ----- 1.189 1.097 0.704 RESID 93 (E): 0.291 ----- ----- 0.346 -0.006 -0.552 RESID 94 (K): 0.674 -0.057 ----- 1.205 -0.299 -0.202 RESID 95 (L): -0.507 -0.077 ----- 1.343 -0.238 0.388 RESID 96 (K): -1.595 -0.101 ----- 0.764 0.420 -0.230 RESID 97 (K): -3.039 -0.020 ----- 1.138 0.196 -0.192 RESID 98 (I): -4.670 0.145 ----- 0.401 -0.235 0.122 RESID 99 (V): -1.905 0.194 ----- 0.528 -0.479 0.462 RESID 100 (E): -1.801 0.030 ----- 0.152 -1.351 -0.306 RESID 101 (L): -2.187 -0.144 ----- -1.229 -0.775 -0.007 RESID 102 (I): 3.315 -0.691 ----- 2.967 ----- -0.246 RESID 103 (P): ----- 0.000 ----- 1.567 1.351 ----- RESID 104 (S): -8.566 0.107 ----- 0.608 0.004 0.084 RESID 105 (T): 2.521 0.076 ----- 1.834 0.546 -0.060 RESID 106 (S): 1.121 -0.209 ----- 0.980 0.358 -0.440 RESID 107 (S): -0.709 -0.031 ----- -1.155 0.234 0.212 RESID 108 (A): -1.754 0.109 ----- -1.055 0.942 0.460 RESID 109 (V): -3.258 -0.067 ----- -1.362 ----- 0.251 RESID 110 (P): ----- 0.130 ----- 0.100 0.055 ----- RESID 111 (L): -2.310 0.087 ----- 0.191 0.129 0.303 RESID 112 (I): -2.721 0.068 ----- 0.472 ----- -0.507 RESID 113 (G): -0.061 ----- ----- 1.136 ----- 0.489 RESID 114 (K): -1.866 0.114 ----- 0.197 ----- 0.242 RESID 115 (Y): -0.078 -0.172 ----- 0.008 ----- 0.525 RESID 116 (M): ----- ----- ----- ----- ----- 0.509 RESID 117 (L): -1.410 -0.234 ----- 1.965 -0.810 0.175 RESID 118 (F): -2.151 0.307 ----- -1.285 ----- 0.160 RESID 119 (T): 2.483 -0.101 ----- 1.707 0.711 0.246 RESID 120 (K): 0.574 -0.128 ----- 2.382 -0.149 0.669 RESID 121 (E): -1.079 0.123 ----- 0.252 -1.599 0.084 RESID 122 (F): 1.080 0.083 ----- 0.230 0.168 0.390 RESID 123 (V): 2.724 -0.182 ----- 2.190 -0.085 1.430 RESID 124 (E): -2.109 -0.019 ----- 1.420 -0.716 0.547 RESID 125 (S): -0.467 0.150 ----- 1.122 0.400 0.085 RESID 126 (S): 0.912 -0.258 ----- 0.802 ----- 0.312 RESID 127 (I): 7.145 -0.481 ----- 2.218 0.533 0.792 RESID 128 (K): -1.481 ----- ----- 0.529 -0.342 0.317 RESID 129 (I): 0.001 0.256 ----- -0.847 0.008 -0.307 RESID 130 (T): 4.314 -0.044 ----- 2.351 ----- -0.138 RESID 131 (E): -2.428 -0.061 ----- 0.412 ----- 0.810 RESID 132 (E): -0.756 -0.007 ----- 1.246 -1.497 0.031 RESID 133 (V): -0.931 0.105 ----- 1.002 0.418 0.456 RESID 134 (I): 2.653 0.255 ----- 1.838 0.796 1.003 RESID 135 (N): -0.689 0.291 ----- -0.734 0.794 0.014 RESID 136 (T): -2.873 0.090 ----- -1.921 0.646 0.234 RESID 137 (H): 0.332 0.400 ----- -1.669 -0.588 0.358 RESID 138 (H): 1.000 0.798 ----- -2.407 -1.480 0.373 RESID 139 (R): 3.547 0.555 ----- -2.105 0.268 0.716 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 121 Average Difference: 0.270 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 131 Average Difference: -0.067 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 128 Average Difference: -0.307 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 0.759 ppm Count: 104 Average Difference: 0.054 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 123 Average Difference: -0.238 +/- 0.373 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.335 0.403 RESID 8 (H): CA 55.776 55.776 56.016 -0.240 RESID 8 (H): CB 29.344 29.344 29.157 0.188 RESID 8 (H): H 8.686 8.686 8.190 0.496 RESID 9 (A): N 124.079 124.079 123.258 0.821 RESID 9 (A): HA 4.387 4.387 4.334 0.053 RESID 9 (A): CA 53.287 53.287 52.484 0.803 RESID 9 (A): CB 19.175 19.175 19.981 -0.806 RESID 9 (A): H 8.457 8.457 8.245 0.212 RESID 10 (M): N 120.430 120.430 118.102 2.328 RESID 10 (M): HA 4.390 4.390 4.281 0.109 RESID 10 (M): CA 57.753 57.753 57.992 -0.239 RESID 10 (M): CB 32.355 32.355 32.596 -0.241 RESID 10 (M): H 8.545 8.545 8.104 0.441 RESID 11 (V): N 119.159 119.159 113.964 5.195 RESID 11 (V): HA 4.016 4.016 3.907 0.109 RESID 11 (V): CA 65.271 65.271 64.096 1.175 RESID 11 (V): CB 31.611 31.611 31.425 0.186 RESID 11 (V): H 8.339 8.339 7.625 0.714 RESID 12 (I): N 119.461 119.461 119.681 -0.220 RESID 12 (I): HA 3.953 3.953 4.106 -0.153 RESID 12 (I): CA 64.334 64.334 63.231 1.103 RESID 12 (I): CB 37.496 37.496 38.388 -0.892 RESID 12 (I): H 7.705 7.705 7.752 -0.047 RESID 13 (D): N 119.460 119.460 120.354 -0.894 RESID 13 (D): HA 4.384 4.384 4.429 -0.045 RESID 13 (D): CA 57.524 57.524 56.864 0.660 RESID 13 (D): CB 39.412 39.412 40.761 -1.349 RESID 13 (D): H 8.172 8.172 7.787 0.385 RESID 14 (H): N 116.421 116.421 116.546 -0.125 RESID 14 (H): HA 4.540 4.540 4.407 0.133 RESID 14 (H): CA 58.748 58.748 57.489 1.258 RESID 14 (H): CB 28.652 28.652 30.112 -1.460 RESID 14 (H): H 8.138 8.138 7.707 0.431 RESID 15 (I): N 119.970 119.970 120.715 -0.745 RESID 15 (I): HA 3.808 3.808 3.804 0.004 RESID 15 (I): CA 65.404 65.404 64.193 1.211 RESID 15 (I): CB 37.787 37.787 37.765 0.022 RESID 15 (I): H 8.224 8.224 7.969 0.255 RESID 16 (L): N 118.635 118.635 122.252 -3.617 RESID 16 (L): HA 3.992 3.992 2.447 1.545 RESID 16 (L): CA 58.786 58.786 57.888 0.898 RESID 16 (L): H 8.480 8.480 7.678 0.802 RESID 17 (K): N 118.257 118.257 118.330 -0.073 RESID 17 (K): HA 4.094 4.094 4.002 0.092 RESID 17 (K): CA 59.882 59.882 59.206 0.676 RESID 17 (K): CB 32.216 32.216 31.986 0.230 RESID 17 (K): H 8.098 8.098 7.661 0.437 RESID 18 (C): N 117.220 117.220 118.353 -1.133 RESID 18 (C): HA 4.329 4.329 4.224 0.105 RESID 18 (C): CA 63.218 63.218 63.734 -0.516 RESID 18 (C): CB 26.822 26.822 27.784 -0.962 RESID 18 (C): H 7.899 7.899 7.942 -0.043 RESID 19 (V): N 118.929 118.929 119.006 -0.077 RESID 19 (V): HA 3.725 3.725 3.981 -0.256 RESID 19 (V): CA 67.080 67.080 64.918 2.162 RESID 19 (V): CB 32.057 32.057 32.247 -0.190 RESID 19 (V): H 8.352 8.352 7.365 0.987 RESID 20 (F): N 120.244 120.244 119.816 0.428 RESID 20 (F): HA 4.274 4.274 4.328 -0.054 RESID 20 (F): CA 61.626 61.626 60.667 0.959 RESID 20 (F): CB 39.080 39.080 39.640 -0.560 RESID 20 (F): H 8.791 8.791 8.755 0.036 RESID 21 (D): N 118.761 118.761 120.451 -1.690 RESID 21 (D): HA 4.363 4.363 4.357 0.006 RESID 21 (D): CA 57.517 57.517 57.623 -0.106 RESID 21 (D): CB 40.068 40.068 40.856 -0.788 RESID 21 (D): H 8.705 8.705 7.939 0.766 RESID 22 (K): N 118.200 118.200 119.753 -1.553 RESID 22 (K): HA 4.194 4.194 4.026 0.168 RESID 22 (K): CA 58.593 58.593 59.005 -0.412 RESID 22 (K): CB 32.299 32.299 32.362 -0.063 RESID 22 (K): H 7.810 7.810 7.604 0.206 RESID 23 (I): N 118.534 118.534 118.759 -0.225 RESID 23 (I): HA 3.781 3.781 3.425 0.356 RESID 23 (I): CA 65.096 65.096 64.687 0.409 RESID 23 (I): H 8.351 8.351 7.536 0.815 RESID 24 (C): N 117.155 117.155 115.731 1.424 RESID 24 (C): HA 4.049 4.049 4.252 -0.203 RESID 24 (C): CA 63.499 63.499 60.706 2.793 RESID 24 (C): CB 26.626 26.626 26.501 0.125 RESID 24 (C): H 8.203 8.203 7.791 0.412 RESID 25 (K): N 119.995 119.995 122.209 -2.214 RESID 25 (K): CA 58.762 58.762 58.498 0.264 RESID 25 (K): CB 32.385 32.385 32.548 -0.163 RESID 25 (K): H 7.760 7.760 7.532 0.228 RESID 26 (I): N 119.168 119.168 119.574 -0.406 RESID 26 (I): HA 3.974 3.974 3.690 0.284 RESID 26 (I): CA 64.106 64.106 64.358 -0.251 RESID 26 (I): CB 37.556 37.556 37.759 -0.203 RESID 26 (I): H 8.055 8.055 8.504 -0.449 RESID 27 (G): N 108.257 108.257 106.359 1.898 RESID 27 (G): CA 46.989 46.989 47.241 -0.252 RESID 27 (G): H 8.568 8.568 7.912 0.656 RESID 28 (T): N 112.727 112.727 111.134 1.593 RESID 28 (T): HA 3.912 3.912 4.349 -0.437 RESID 28 (T): CA 64.717 64.717 63.865 0.852 RESID 28 (T): CB 69.375 69.375 69.653 -0.278 RESID 28 (T): H 8.059 8.059 7.555 0.504 RESID 29 (E): N 120.068 120.068 121.091 -1.023 RESID 29 (E): CA 57.604 57.604 58.847 -1.243 RESID 29 (E): CB 29.093 29.093 29.811 -0.718 RESID 29 (E): H 8.113 8.113 8.075 0.038 RESID 30 (S): N 114.882 114.882 116.053 -1.171 RESID 30 (S): HA 4.374 4.374 4.306 0.068 RESID 30 (S): CA 60.353 60.353 61.236 -0.882 RESID 30 (S): H 8.060 8.060 8.321 -0.261 RESID 31 (V): N 122.098 122.098 118.847 3.251 RESID 31 (V): HA 4.017 4.017 3.705 0.312 RESID 31 (V): CA 64.627 64.627 64.950 -0.323 RESID 31 (V): CB 31.985 31.985 31.080 0.905 RESID 31 (V): H 8.127 8.127 7.463 0.664 RESID 32 (E): N 120.280 120.280 120.035 0.245 RESID 32 (E): HA 4.318 4.318 4.077 0.241 RESID 32 (E): CA 57.887 57.887 59.130 -1.243 RESID 32 (E): CB 28.653 28.653 29.403 -0.750 RESID 32 (E): H 8.243 8.243 7.590 0.653 RESID 33 (A): N 121.715 121.715 121.534 0.181 RESID 33 (A): HA 4.189 4.189 3.935 0.254 RESID 33 (A): CA 54.724 54.724 54.269 0.455 RESID 33 (A): CB 18.728 18.728 18.023 0.705 RESID 33 (A): H 8.218 8.218 7.652 0.566 RESID 34 (G): N 104.656 104.656 105.377 -0.721 RESID 34 (G): CA 47.074 47.074 46.339 0.735 RESID 34 (G): H 8.308 8.308 7.919 0.389 RESID 35 (R): N 119.958 119.958 120.890 -0.932 RESID 35 (R): HA 4.276 4.276 4.342 -0.066 RESID 35 (R): CA 58.025 58.025 55.810 2.215 RESID 35 (R): CB 30.289 30.289 29.326 0.963 RESID 35 (R): H 7.975 7.975 7.286 0.689 RESID 36 (L): N 118.931 118.931 121.124 -2.193 RESID 36 (L): HA 4.224 4.224 4.172 0.052 RESID 36 (L): CA 57.803 57.803 57.404 0.399 RESID 36 (L): CB 42.193 42.193 41.344 0.849 RESID 36 (L): H 7.958 7.958 8.474 -0.516 RESID 37 (I): N 118.087 118.087 119.649 -1.562 RESID 37 (I): HA 3.931 3.931 3.719 0.212 RESID 37 (I): CA 63.859 63.859 63.794 0.065 RESID 37 (I): CB 38.039 38.039 37.617 0.422 RESID 37 (I): H 7.904 7.904 7.680 0.224 RESID 38 (E): N 120.989 120.989 119.448 1.541 RESID 38 (E): HA 4.231 4.231 3.956 0.275 RESID 38 (E): CA 58.445 58.445 59.617 -1.173 RESID 38 (E): CB 29.011 29.011 29.394 -0.383 RESID 38 (E): H 8.041 8.041 7.536 0.505 RESID 39 (L): N 120.111 120.111 119.546 0.565 RESID 39 (L): HA 4.271 4.271 4.084 0.187 RESID 39 (L): CA 57.411 57.411 57.434 -0.023 RESID 39 (L): CB 42.295 42.295 41.361 0.934 RESID 39 (L): H 8.173 8.173 7.670 0.503 RESID 40 (S): N 113.806 113.806 112.883 0.923 RESID 40 (S): HA 4.312 4.312 4.166 0.146 RESID 40 (S): CA 60.406 60.406 61.088 -0.682 RESID 40 (S): CB 63.646 63.646 63.089 0.557 RESID 40 (S): H 8.031 8.031 7.554 0.477 RESID 41 (Q): N 120.139 120.139 118.217 1.922 RESID 41 (Q): HA 4.396 4.396 4.311 0.085 RESID 41 (Q): CA 56.601 56.601 56.981 -0.380 RESID 41 (Q): CB 29.385 29.385 29.714 -0.329 RESID 41 (Q): H 7.956 7.956 7.771 0.185 RESID 42 (E): N 119.728 119.728 116.717 3.011 RESID 42 (E): HA 4.373 4.373 4.314 0.059 RESID 42 (E): CA 57.089 57.089 56.886 0.203 RESID 42 (E): CB 29.355 29.355 31.145 -1.790 RESID 42 (E): H 8.114 8.114 8.397 -0.283 RESID 43 (G): N 108.655 108.655 107.817 0.838 RESID 43 (G): CA 45.623 45.623 45.513 0.110 RESID 43 (G): H 8.325 8.325 8.083 0.242 RESID 44 (G): N 107.872 107.872 107.689 0.183 RESID 44 (G): CA 45.487 45.487 44.830 0.657 RESID 44 (G): H 8.105 8.105 7.917 0.188 RESID 48 (G): CA 45.395 45.395 43.803 1.592 RESID 49 (P): HA 4.469 4.469 4.462 0.007 RESID 49 (P): CA 65.430 65.430 64.273 1.157 RESID 49 (P): CB 32.321 32.321 31.879 0.442 RESID 50 (L): N 116.864 116.864 117.938 -1.074 RESID 50 (L): HA 4.202 4.202 4.405 -0.203 RESID 50 (L): CA 57.549 57.549 55.295 2.254 RESID 50 (L): CB 41.699 41.699 40.239 1.460 RESID 50 (L): H 8.336 8.336 8.056 0.280 RESID 51 (Y): N 118.433 118.433 121.143 -2.710 RESID 51 (Y): HA 4.165 4.165 4.124 0.041 RESID 51 (Y): CA 61.034 61.034 62.249 -1.215 RESID 51 (Y): CB 38.484 38.484 38.426 0.058 RESID 51 (Y): H 7.765 7.765 7.759 0.006 RESID 52 (F): N 117.945 117.945 119.068 -1.123 RESID 52 (F): HA 4.260 4.260 4.169 0.091 RESID 52 (F): CA 61.251 61.251 61.791 -0.540 RESID 52 (F): CB 39.319 39.319 38.938 0.381 RESID 52 (F): H 7.873 7.873 7.719 0.154 RESID 53 (V): N 117.468 117.468 118.775 -1.307 RESID 53 (V): HA 3.652 3.652 3.303 0.349 RESID 53 (V): CA 66.298 66.298 65.644 0.653 RESID 53 (V): CB 31.810 31.810 32.089 -0.279 RESID 53 (V): H 7.864 7.864 8.080 -0.216 RESID 54 (V): N 116.929 116.929 120.261 -3.332 RESID 54 (V): HA 3.702 3.702 3.501 0.201 RESID 54 (V): CA 66.067 66.067 66.599 -0.532 RESID 54 (V): CB 31.801 31.801 31.439 0.363 RESID 54 (V): H 7.958 7.958 8.345 -0.387 RESID 55 (N): N 115.543 115.543 116.944 -1.401 RESID 55 (N): HA 4.630 4.630 4.420 0.210 RESID 55 (N): CA 55.460 55.460 55.299 0.161 RESID 55 (N): CB 39.929 39.929 38.486 1.443 RESID 55 (N): H 7.823 7.823 7.926 -0.103 RESID 56 (V): N 116.125 116.125 117.253 -1.128 RESID 56 (V): HA 4.097 4.097 3.860 0.237 RESID 56 (V): CA 64.139 64.139 63.421 0.718 RESID 56 (V): CB 32.003 32.003 32.248 -0.245 RESID 56 (V): H 7.664 7.664 7.228 0.436 RESID 57 (I): N 116.872 116.872 118.891 -2.019 RESID 57 (I): HA 4.009 4.009 3.947 0.062 RESID 57 (I): CA 63.550 63.550 62.437 1.113 RESID 57 (I): CB 37.763 37.763 37.022 0.741 RESID 57 (I): H 7.587 7.587 8.127 -0.540 RESID 58 (E): N 118.190 118.190 120.909 -2.719 RESID 58 (E): HA 4.199 4.199 4.101 0.098 RESID 58 (E): CA 60.305 60.305 61.802 -1.497 RESID 58 (E): H 8.114 8.114 7.675 0.439 RESID 59 (P): HA 4.509 4.509 4.379 0.130 RESID 59 (P): CA 65.562 65.562 65.314 0.248 RESID 59 (P): CB 31.466 31.466 31.231 0.235 RESID 60 (C): N 115.035 115.035 117.550 -2.515 RESID 60 (C): HA 4.268 4.268 4.146 0.122 RESID 60 (C): CA 62.113 62.113 63.031 -0.918 RESID 60 (C): CB 26.990 26.990 27.222 -0.232 RESID 60 (C): H 7.913 7.913 7.708 0.205 RESID 61 (K): N 121.184 121.184 120.743 0.441 RESID 61 (K): HA 4.272 4.272 3.921 0.351 RESID 61 (K): CA 59.089 59.089 60.066 -0.977 RESID 61 (K): CB 32.428 32.428 32.069 0.359 RESID 61 (K): H 8.197 8.197 8.372 -0.175 RESID 62 (K): N 118.253 118.253 117.426 0.827 RESID 62 (K): CA 57.844 57.844 58.711 -0.867 RESID 62 (K): CB 32.090 32.090 32.109 -0.019 RESID 62 (K): H 7.982 7.982 7.597 0.385 RESID 63 (F): N 118.763 118.763 117.926 0.837 RESID 63 (F): HA 4.255 4.255 4.531 -0.276 RESID 63 (F): CA 60.534 60.534 59.687 0.847 RESID 63 (F): CB 39.150 39.150 39.762 -0.612 RESID 63 (F): H 8.155 8.155 7.533 0.622 RESID 64 (S): N 114.881 114.881 115.618 -0.737 RESID 64 (S): HA 4.268 4.268 4.112 0.156 RESID 64 (S): CA 61.588 61.588 61.911 -0.323 RESID 64 (S): CB 63.175 63.175 63.019 0.156 RESID 64 (S): H 8.218 8.218 8.091 0.127 RESID 65 (E): N 120.937 120.937 119.760 1.177 RESID 65 (E): HA 4.284 4.284 4.132 0.152 RESID 65 (E): CA 58.211 58.211 58.919 -0.708 RESID 65 (E): CB 28.962 28.962 29.421 -0.459 RESID 65 (E): H 8.067 8.067 7.831 0.236 RESID 66 (L): N 118.904 118.904 118.205 0.699 RESID 66 (L): HA 4.263 4.263 4.065 0.198 RESID 66 (L): CA 57.222 57.222 57.173 0.049 RESID 66 (L): CB 42.325 42.325 41.084 1.241 RESID 66 (L): H 8.003 8.003 7.761 0.242 RESID 67 (T): N 108.190 108.190 109.907 -1.717 RESID 67 (T): HA 4.043 4.043 4.312 -0.269 RESID 67 (T): CA 64.579 64.579 65.113 -0.534 RESID 67 (T): CB 69.410 69.410 68.610 0.800 RESID 67 (T): H 7.783 7.783 7.825 -0.042 RESID 68 (G): N 108.141 108.141 108.681 -0.540 RESID 68 (G): CA 46.244 46.244 45.423 0.821 RESID 68 (G): H 7.964 7.964 7.685 0.279 RESID 69 (L): N 120.124 120.124 120.836 -0.712 RESID 69 (L): HA 4.352 4.352 4.566 -0.214 RESID 69 (L): CA 56.486 56.486 55.876 0.610 RESID 69 (L): CB 42.374 42.374 42.594 -0.220 RESID 69 (L): H 7.749 7.749 7.606 0.143 RESID 70 (V): N 115.546 115.546 116.749 -1.203 RESID 70 (V): HA 3.935 3.935 3.886 0.049 RESID 70 (V): CA 63.630 63.630 64.707 -1.077 RESID 70 (V): CB 32.264 32.264 32.527 -0.263 RESID 70 (V): H 7.607 7.607 7.475 0.132 RESID 71 (F): N 119.035 119.035 115.396 3.639 RESID 71 (F): HA 4.558 4.558 4.553 0.005 RESID 71 (F): CA 58.547 58.547 59.500 -0.953 RESID 71 (F): CB 39.300 39.300 40.322 -1.022 RESID 71 (F): H 7.618 7.618 7.787 -0.169 RESID 72 (Y): N 118.365 118.365 117.414 0.951 RESID 72 (Y): HA 4.579 4.579 4.604 -0.025 RESID 72 (Y): CA 58.097 58.097 59.495 -1.398 RESID 72 (Y): CB 39.244 39.244 40.503 -1.259 RESID 72 (Y): H 7.740 7.740 8.017 -0.277 RESID 73 (L): N 121.184 121.184 123.108 -1.924 RESID 73 (L): HA 4.575 4.575 4.738 -0.163 RESID 73 (L): CA 53.549 53.549 51.570 1.979 RESID 73 (L): CB 42.081 42.081 42.842 -0.761 RESID 73 (L): H 7.713 7.713 7.432 0.281 RESID 74 (P): HA 4.638 4.638 4.539 0.099 RESID 74 (P): CA 63.204 63.204 62.688 0.516 RESID 74 (P): CB 31.681 31.681 32.579 -0.898 RESID 75 (T): N 113.231 113.231 115.136 -1.905 RESID 75 (T): HA 4.339 4.339 4.430 -0.091 RESID 75 (T): CA 62.684 62.684 62.365 0.319 RESID 75 (T): H 8.217 8.217 8.407 -0.190 RESID 76 (D): N 120.892 120.892 115.744 5.148 RESID 76 (D): HA 4.790 4.790 3.899 0.891 RESID 76 (D): CA 54.239 54.239 53.170 1.069 RESID 76 (D): CB 40.315 40.315 41.700 -1.385 RESID 76 (D): H 8.406 8.406 7.239 1.167 RESID 77 (S): N 115.861 115.861 113.190 2.671 RESID 77 (S): HA 4.345 4.345 4.332 0.013 RESID 77 (S): CA 60.528 60.528 59.571 0.957 RESID 77 (S): CB 63.812 63.812 63.740 0.072 RESID 77 (S): H 8.238 8.238 8.249 -0.011 RESID 78 (G): N 110.440 110.440 105.225 5.215 RESID 78 (G): CA 46.653 46.653 44.953 1.700 RESID 78 (G): H 8.570 8.570 7.701 0.869 RESID 79 (E): N 121.242 121.242 121.865 -0.623 RESID 79 (E): HA 4.320 4.320 4.036 0.284 RESID 79 (E): CA 58.018 58.018 59.294 -1.276 RESID 79 (E): CB 29.082 29.082 29.780 -0.699 RESID 79 (E): H 8.237 8.237 8.461 -0.224 RESID 80 (K): N 119.708 119.708 118.139 1.569 RESID 80 (K): HA 4.319 4.319 4.039 0.280 RESID 80 (K): CA 57.881 57.881 59.149 -1.268 RESID 80 (K): CB 32.746 32.746 31.767 0.979 RESID 80 (K): H 8.252 8.252 8.518 -0.266 RESID 81 (M): N 119.849 119.849 117.347 2.502 RESID 81 (M): HA 4.367 4.367 4.369 -0.002 RESID 81 (M): CA 57.845 57.845 59.369 -1.524 RESID 81 (M): CB 32.658 32.658 32.444 0.214 RESID 81 (M): H 8.419 8.419 7.626 0.793 RESID 82 (T): N 114.947 114.947 114.408 0.539 RESID 82 (T): HA 4.132 4.132 3.983 0.149 RESID 82 (T): CA 65.377 65.377 65.852 -0.475 RESID 82 (T): CB 69.035 69.035 68.641 0.394 RESID 82 (T): H 8.115 8.115 8.072 0.043 RESID 83 (E): N 121.416 121.416 118.681 2.735 RESID 83 (E): HA 4.373 4.373 4.258 0.115 RESID 83 (E): CA 58.064 58.064 58.179 -0.115 RESID 83 (E): CB 28.942 28.942 29.966 -1.024 RESID 83 (E): H 8.336 8.336 8.166 0.170 RESID 84 (S): N 115.783 115.783 114.540 1.243 RESID 84 (S): HA 4.278 4.278 4.408 -0.130 RESID 84 (S): CA 61.685 61.685 60.264 1.421 RESID 84 (S): H 8.191 8.191 7.748 0.443 RESID 85 (K): N 121.318 121.318 122.696 -1.378 RESID 85 (K): HA 4.085 4.085 4.167 -0.082 RESID 85 (K): CA 59.788 59.788 59.398 0.390 RESID 85 (K): CB 32.430 32.430 32.377 0.053 RESID 85 (K): H 8.113 8.113 7.906 0.207 RESID 86 (S): N 115.042 115.042 112.519 2.523 RESID 86 (S): HA 4.389 4.389 4.408 -0.019 RESID 86 (S): CA 61.437 61.437 60.501 0.936 RESID 86 (S): CB 63.116 63.116 62.834 0.282 RESID 86 (S): H 8.066 8.066 7.790 0.276 RESID 87 (V): N 122.920 122.920 122.421 0.499 RESID 87 (V): HA 4.380 4.380 3.913 0.467 RESID 87 (V): CA 66.123 66.123 64.672 1.451 RESID 87 (V): CB 31.379 31.379 31.322 0.057 RESID 87 (V): H 8.103 8.103 7.894 0.209 RESID 88 (L): N 119.501 119.501 120.221 -0.720 RESID 88 (L): HA 4.122 4.122 4.025 0.097 RESID 88 (L): CA 57.906 57.906 58.270 -0.364 RESID 88 (L): CB 41.944 41.944 41.067 0.877 RESID 88 (L): H 8.146 8.146 7.606 0.540 RESID 89 (K): N 120.285 120.285 118.764 1.521 RESID 89 (K): HA 4.095 4.095 4.132 -0.037 RESID 89 (K): CA 59.887 59.887 58.514 1.373 RESID 89 (K): CB 32.226 32.226 32.084 0.142 RESID 89 (K): H 8.245 8.245 7.771 0.474 RESID 90 (S): N 115.131 115.131 114.411 0.720 RESID 90 (S): HA 4.362 4.362 4.425 -0.063 RESID 90 (S): CA 61.815 61.815 60.082 1.733 RESID 90 (S): H 8.037 8.037 7.591 0.446 RESID 91 (L): N 120.855 120.855 121.838 -0.983 RESID 91 (L): HA 4.148 4.148 4.387 -0.239 RESID 91 (L): CA 58.413 58.413 57.616 0.797 RESID 91 (L): CB 42.175 42.175 42.266 -0.091 RESID 91 (L): H 8.445 8.445 7.893 0.552 RESID 92 (T): N 112.933 112.933 115.361 -2.428 RESID 92 (T): HA 3.904 3.904 3.884 0.020 RESID 92 (T): CA 67.390 67.390 66.746 0.644 RESID 92 (T): CB 69.367 69.367 68.518 0.849 RESID 92 (T): H 8.383 8.383 7.899 0.484 RESID 93 (E): N 120.387 120.387 119.774 0.613 RESID 93 (E): CA 59.487 59.487 59.511 -0.024 RESID 93 (E): CB 29.145 29.145 29.457 -0.312 RESID 93 (E): H 7.971 7.971 8.421 -0.450 RESID 94 (K): N 118.470 118.470 117.308 1.162 RESID 94 (K): HA 4.166 4.166 4.171 -0.005 RESID 94 (K): CA 59.046 59.046 57.793 1.253 RESID 94 (K): CB 32.347 32.347 32.606 -0.259 RESID 94 (K): H 7.804 7.804 7.902 -0.098 RESID 95 (L): N 118.397 118.397 119.036 -0.639 RESID 95 (L): HA 4.159 4.159 4.274 -0.115 RESID 95 (L): CA 57.877 57.877 56.519 1.358 RESID 95 (L): CB 41.949 41.949 42.217 -0.267 RESID 95 (L): H 8.256 8.256 7.740 0.516 RESID 96 (K): N 117.747 117.747 119.835 -2.088 RESID 96 (K): HA 3.940 3.940 3.980 -0.040 RESID 96 (K): CA 60.282 60.282 59.882 0.400 RESID 96 (K): CB 32.349 32.349 31.989 0.360 RESID 96 (K): H 8.105 8.105 8.540 -0.435 RESID 97 (K): N 116.451 116.451 119.733 -3.282 RESID 97 (K): HA 4.167 4.167 4.161 0.006 RESID 97 (K): CA 58.543 58.543 57.772 0.771 RESID 97 (K): CB 32.151 32.151 32.121 0.030 RESID 97 (K): H 7.520 7.520 7.808 -0.288 RESID 98 (I): N 117.587 117.587 122.198 -4.611 RESID 98 (I): HA 3.930 3.930 3.778 0.152 RESID 98 (I): CA 64.299 64.299 63.755 0.544 RESID 98 (I): CB 37.749 37.749 37.966 -0.217 RESID 98 (I): H 7.782 7.782 7.726 0.056 RESID 99 (V): N 116.989 116.989 117.520 -0.531 RESID 99 (V): HA 3.825 3.825 3.701 0.124 RESID 99 (V): CA 65.963 65.963 65.212 0.751 RESID 99 (V): CB 31.482 31.482 30.936 0.546 RESID 99 (V): H 7.917 7.917 7.508 0.409 RESID 100 (E): N 116.782 116.782 118.279 -1.497 RESID 100 (E): HA 4.213 4.213 4.210 0.003 RESID 100 (E): CA 57.974 57.974 57.677 0.297 RESID 100 (E): CB 28.923 28.923 30.855 -1.932 RESID 100 (E): H 7.702 7.702 7.941 -0.239 RESID 101 (L): N 118.218 118.218 119.809 -1.591 RESID 101 (L): HA 4.155 4.155 4.355 -0.200 RESID 101 (L): CA 55.736 55.736 56.292 -0.556 RESID 101 (L): CB 43.039 43.039 43.935 -0.896 RESID 101 (L): H 7.751 7.751 7.777 -0.026 RESID 102 (I): N 119.412 119.412 116.716 2.696 RESID 102 (I): HA 3.727 3.727 4.429 -0.702 RESID 102 (I): CA 61.809 61.809 58.680 3.129 RESID 102 (I): H 7.559 7.559 7.774 -0.215 RESID 103 (P): HA 4.587 4.587 4.602 -0.015 RESID 103 (P): CA 64.289 64.289 62.880 1.409 RESID 103 (P): CB 31.886 31.886 31.222 0.664 RESID 104 (S): N 112.794 112.794 120.591 -7.797 RESID 104 (S): HA 4.571 4.571 4.107 0.464 RESID 104 (S): CA 59.286 59.286 59.996 -0.710 RESID 104 (S): CB 63.849 63.849 63.479 0.370 RESID 104 (S): H 8.100 8.100 8.487 -0.387 RESID 105 (T): N 114.655 114.655 109.147 5.508 RESID 105 (T): HA 4.318 4.318 4.516 -0.198 RESID 105 (T): CA 64.056 64.056 60.676 3.380 RESID 105 (T): CB 69.861 69.861 71.683 -1.822 RESID 105 (T): H 8.186 8.186 7.783 0.403 RESID 106 (S): N 116.165 116.165 114.324 1.841 RESID 106 (S): HA 4.344 4.344 4.720 -0.376 RESID 106 (S): CA 60.864 60.864 58.942 1.922 RESID 106 (S): CB 63.462 63.462 63.695 -0.233 RESID 106 (S): H 8.200 8.200 8.638 -0.438 RESID 107 (S): N 116.732 116.732 117.480 -0.748 RESID 107 (S): HA 4.413 4.413 4.567 -0.154 RESID 107 (S): CA 60.051 60.051 60.205 -0.154 RESID 107 (S): CB 63.921 63.921 64.029 -0.108 RESID 107 (S): H 8.114 8.114 7.592 0.522 RESID 108 (A): N 122.523 122.523 124.390 -1.867 RESID 108 (A): HA 4.434 4.434 4.354 0.080 RESID 108 (A): CA 53.482 53.482 54.356 -0.875 RESID 108 (A): CB 19.331 19.331 18.329 1.002 RESID 108 (A): H 8.022 8.022 8.076 -0.054 RESID 109 (V): N 117.146 117.146 120.620 -3.474 RESID 109 (V): HA 3.788 3.788 3.787 0.001 RESID 109 (V): CA 66.835 66.835 68.286 -1.451 RESID 109 (V): H 7.829 7.829 8.487 -0.658 RESID 110 (P): HA 4.480 4.480 4.341 0.139 RESID 110 (P): CA 65.445 65.445 65.243 0.202 RESID 110 (P): CB 31.379 31.379 31.283 0.096 RESID 111 (L): N 117.393 117.393 119.508 -2.115 RESID 111 (L): HA 4.213 4.213 4.211 0.002 RESID 111 (L): CA 57.782 57.782 57.265 0.517 RESID 111 (L): CB 42.448 42.448 42.307 0.141 RESID 111 (L): H 7.538 7.538 7.271 0.267 RESID 112 (I): N 117.001 117.001 119.826 -2.825 RESID 112 (I): HA 4.001 4.001 3.870 0.131 RESID 112 (I): CA 64.626 64.626 64.535 0.091 RESID 112 (I): H 8.118 8.118 8.849 -0.731 RESID 113 (G): N 106.840 106.840 107.381 -0.541 RESID 113 (G): CA 47.772 47.772 47.150 0.622 RESID 113 (G): H 8.409 8.409 8.050 0.359 RESID 114 (K): N 120.736 120.736 121.707 -0.971 RESID 114 (K): HA 4.120 4.120 4.139 -0.019 RESID 114 (K): CA 59.138 59.138 58.805 0.333 RESID 114 (K): H 7.847 7.847 7.704 0.143 RESID 115 (Y): N 117.055 117.055 119.293 -2.238 RESID 115 (Y): HA 4.272 4.272 4.207 0.065 RESID 115 (Y): CA 60.430 60.430 62.381 -1.951 RESID 115 (Y): H 7.891 7.891 7.383 0.508 RESID 116 (M): H 8.170 8.170 8.711 -0.541 RESID 117 (L): N 117.768 117.768 119.697 -1.929 RESID 117 (L): HA 3.909 3.909 4.125 -0.216 RESID 117 (L): CA 58.594 58.594 56.928 1.666 RESID 117 (L): CB 41.336 41.336 41.978 -0.642 RESID 117 (L): H 7.781 7.781 7.521 0.260 RESID 118 (F): N 118.204 118.204 120.863 -2.659 RESID 118 (F): HA 4.428 4.428 4.073 0.355 RESID 118 (F): CA 60.735 60.735 62.163 -1.428 RESID 118 (F): H 8.024 8.024 8.157 -0.133 RESID 119 (T): N 114.941 114.941 113.772 1.169 RESID 119 (T): HA 3.972 3.972 4.070 -0.098 RESID 119 (T): CA 67.518 67.518 66.257 1.261 RESID 119 (T): CB 69.194 69.194 68.621 0.574 RESID 119 (T): H 8.171 8.171 7.858 0.313 RESID 120 (K): N 121.758 121.758 120.194 1.564 RESID 120 (K): HA 3.980 3.980 3.896 0.084 RESID 120 (K): CA 60.810 60.810 58.947 1.863 RESID 120 (K): CB 32.515 32.515 32.020 0.495 RESID 120 (K): H 8.359 8.359 7.453 0.906 RESID 121 (E): N 117.504 117.504 118.940 -1.436 RESID 121 (E): HA 4.214 4.214 4.156 0.058 RESID 121 (E): CA 59.240 59.240 57.559 1.681 RESID 121 (E): CB 28.383 28.383 29.941 -1.558 RESID 121 (E): H 8.222 8.222 8.158 0.064 RESID 122 (F): N 121.586 121.586 121.025 0.561 RESID 122 (F): HA 4.294 4.294 4.017 0.277 RESID 122 (F): CA 61.574 61.574 61.429 0.145 RESID 122 (F): CB 39.359 39.359 38.950 0.409 RESID 122 (F): H 8.562 8.562 7.778 0.784 RESID 123 (V): N 121.558 121.558 119.692 1.866 RESID 123 (V): HA 3.516 3.516 3.708 -0.192 RESID 123 (V): CA 67.608 67.608 65.615 1.993 RESID 123 (V): CB 31.461 31.461 31.871 -0.410 RESID 123 (V): H 8.784 8.784 7.757 1.027 RESID 124 (E): N 118.314 118.314 119.935 -1.621 RESID 124 (E): HA 4.042 4.042 3.993 0.049 RESID 124 (E): CA 60.207 60.207 59.430 0.777 RESID 124 (E): CB 28.425 28.425 29.226 -0.801 RESID 124 (E): H 8.564 8.564 8.414 0.150 RESID 125 (S): N 114.779 114.779 115.584 -0.805 RESID 125 (S): HA 4.265 4.265 4.134 0.131 RESID 125 (S): CA 62.342 62.342 61.721 0.621 RESID 125 (S): CB 63.162 63.162 62.511 0.651 RESID 125 (S): H 8.348 8.348 8.375 -0.027 RESID 126 (S): N 118.464 118.464 117.505 0.959 RESID 126 (S): HA 4.069 4.069 4.436 -0.367 RESID 126 (S): CA 62.846 62.846 60.789 2.057 RESID 126 (S): H 8.144 8.144 8.113 0.031 RESID 127 (I): N 124.705 124.705 122.232 2.473 RESID 127 (I): HA 3.681 3.681 3.969 -0.288 RESID 127 (I): CA 65.641 65.641 64.145 1.496 RESID 127 (I): CB 38.034 38.034 38.120 -0.086 RESID 127 (I): H 8.280 8.280 8.092 0.188 RESID 128 (K): N 119.907 119.907 119.879 0.028 RESID 128 (K): CA 59.885 59.885 58.815 1.071 RESID 128 (K): CB 32.248 32.248 31.801 0.447 RESID 128 (K): H 7.741 7.741 7.509 0.232 RESID 129 (I): N 118.807 118.807 117.168 1.639 RESID 129 (I): HA 4.107 4.107 3.903 0.204 RESID 129 (I): CA 64.392 64.392 64.533 -0.141 RESID 129 (I): CB 38.050 38.050 38.145 -0.095 RESID 129 (I): H 8.215 8.215 7.636 0.579 RESID 130 (T): N 117.328 117.328 114.378 2.950 RESID 130 (T): HA 3.921 3.921 4.030 -0.109 RESID 130 (T): CA 68.210 68.210 65.351 2.859 RESID 130 (T): H 7.988 7.988 7.773 0.215 RESID 131 (E): N 118.968 118.968 122.117 -3.149 RESID 131 (E): HA 3.978 3.978 4.006 -0.028 RESID 131 (E): CA 59.600 59.600 58.907 0.693 RESID 131 (E): H 8.439 8.439 7.918 0.521 RESID 132 (E): N 118.712 118.712 118.287 0.425 RESID 132 (E): HA 4.226 4.226 4.238 -0.012 RESID 132 (E): CA 59.267 59.267 58.235 1.032 RESID 132 (E): CB 28.619 28.619 29.745 -1.126 RESID 132 (E): H 7.987 7.987 7.608 0.379 RESID 133 (V): N 120.060 120.060 120.820 -0.760 RESID 133 (V): HA 3.867 3.867 3.974 -0.107 RESID 133 (V): CA 66.330 66.330 64.155 2.175 RESID 133 (V): CB 32.156 32.156 31.887 0.269 RESID 133 (V): H 8.341 8.341 7.927 0.414 RESID 134 (I): N 119.699 119.699 120.435 -0.736 RESID 134 (I): HA 3.860 3.860 4.012 -0.152 RESID 134 (I): CA 65.184 65.184 62.148 3.036 RESID 134 (I): CB 37.902 37.902 37.745 0.157 RESID 134 (I): H 8.331 8.331 7.760 0.571 RESID 135 (N): N 117.396 117.396 116.539 0.857 RESID 135 (N): HA 4.675 4.675 4.588 0.087 RESID 135 (N): CA 55.505 55.505 55.743 -0.238 RESID 135 (N): CB 39.127 39.127 39.081 0.046 RESID 135 (N): H 8.318 8.318 8.009 0.309 RESID 136 (T): N 111.419 111.419 114.263 -2.844 RESID 136 (T): HA 4.308 4.308 4.314 -0.006 RESID 136 (T): CA 63.872 63.872 65.358 -1.486 RESID 136 (T): CB 69.779 69.779 69.353 0.425 RESID 136 (T): H 8.006 8.006 7.440 0.566 RESID 137 (H): N 118.612 118.612 120.441 -1.829 RESID 137 (H): HA 4.703 4.703 4.312 0.391 RESID 137 (H): CA 56.460 56.460 58.964 -2.504 RESID 137 (H): CB 28.712 28.712 29.720 -1.008 RESID 137 (H): H 8.013 8.013 8.243 -0.230 RESID 138 (H): N 118.709 118.709 117.143 1.566 RESID 138 (H): HA 4.826 4.826 4.212 0.614 RESID 138 (H): CA 55.514 55.514 58.608 -3.094 RESID 138 (H): CB 29.246 29.246 30.622 -1.376 RESID 138 (H): H 8.169 8.169 7.895 0.274 RESID 139 (R): N 123.025 123.025 119.701 3.324 RESID 139 (R): HA 4.566 4.566 4.041 0.525 RESID 139 (R): CA 56.394 56.394 58.083 -1.689 RESID 139 (R): CB 31.021 31.021 30.606 0.415 RESID 139 (R): H 8.419 8.419 8.042 0.377 N HA C CA CB H RESID 9 (A): 0.821 0.053 ----- 0.803 -0.806 0.212 RESID 10 (M): 2.328 0.109 ----- -0.239 -0.241 0.441 RESID 11 (V): 5.195 0.109 ----- 1.175 0.186 0.714 RESID 12 (I): -0.220 -0.153 ----- 1.103 -0.892 -0.047 RESID 13 (D): -0.894 -0.045 ----- 0.660 -1.349 0.385 RESID 14 (H): -0.125 0.133 ----- 1.258 -1.460 0.431 RESID 15 (I): -0.745 0.004 ----- 1.211 0.022 0.255 RESID 16 (L): -3.617 1.545 ----- 0.898 ----- 0.802 RESID 17 (K): -0.073 0.092 ----- 0.676 0.230 0.437 RESID 18 (C): -1.133 0.105 ----- -0.516 -0.962 -0.043 RESID 19 (V): -0.077 -0.256 ----- 2.162 -0.190 0.987 RESID 20 (F): 0.428 -0.054 ----- 0.959 -0.560 0.036 RESID 21 (D): -1.690 0.006 ----- -0.106 -0.788 0.766 RESID 22 (K): -1.553 0.168 ----- -0.412 -0.063 0.206 RESID 23 (I): -0.225 0.356 ----- 0.409 ----- 0.815 RESID 24 (C): 1.424 -0.203 ----- 2.793 0.125 0.412 RESID 25 (K): -2.214 ----- ----- 0.264 -0.163 0.228 RESID 26 (I): -0.406 0.284 ----- -0.251 -0.203 -0.449 RESID 27 (G): 1.898 ----- ----- -0.252 ----- 0.656 RESID 28 (T): 1.593 -0.437 ----- 0.852 -0.278 0.504 RESID 29 (E): -1.023 ----- ----- -1.243 -0.718 0.038 RESID 30 (S): -1.171 0.068 ----- -0.882 ----- -0.261 RESID 31 (V): 3.251 0.312 ----- -0.323 0.905 0.664 RESID 32 (E): 0.245 0.241 ----- -1.243 -0.750 0.653 RESID 33 (A): 0.181 0.254 ----- 0.455 0.705 0.566 RESID 34 (G): -0.721 ----- ----- 0.735 ----- 0.389 RESID 35 (R): -0.932 -0.066 ----- 2.215 0.963 0.689 RESID 36 (L): -2.193 0.052 ----- 0.399 0.849 -0.516 RESID 37 (I): -1.562 0.212 ----- 0.065 0.422 0.224 RESID 38 (E): 1.541 0.275 ----- -1.173 -0.383 0.505 RESID 39 (L): 0.565 0.187 ----- -0.023 0.934 0.503 RESID 40 (S): 0.923 0.146 ----- -0.682 0.557 0.477 RESID 41 (Q): 1.922 0.085 ----- -0.380 -0.329 0.185 RESID 42 (E): 3.011 0.059 ----- 0.203 -1.790 -0.283 RESID 43 (G): 0.838 ----- ----- 0.110 ----- 0.242 RESID 44 (G): 0.183 ----- ----- 0.657 ----- 0.188 RESID 48 (G): ----- ----- ----- 1.592 ----- ----- RESID 49 (P): ----- 0.007 ----- 1.157 0.442 ----- RESID 50 (L): -1.074 -0.203 ----- 2.254 1.460 0.280 RESID 51 (Y): -2.710 0.041 ----- -1.215 0.058 0.006 RESID 52 (F): -1.123 0.091 ----- -0.540 0.381 0.154 RESID 53 (V): -1.307 0.349 ----- 0.653 -0.279 -0.216 RESID 54 (V): -3.332 0.201 ----- -0.532 0.363 -0.387 RESID 55 (N): -1.401 0.210 ----- 0.161 1.443 -0.103 RESID 56 (V): -1.128 0.237 ----- 0.718 -0.245 0.436 RESID 57 (I): -2.019 0.062 ----- 1.113 0.741 -0.540 RESID 58 (E): -2.719 0.098 ----- -1.497 ----- 0.439 RESID 59 (P): ----- 0.130 ----- 0.248 0.235 ----- RESID 60 (C): -2.515 0.122 ----- -0.918 -0.232 0.205 RESID 61 (K): 0.441 0.351 ----- -0.977 0.359 -0.175 RESID 62 (K): 0.827 ----- ----- -0.867 -0.019 0.385 RESID 63 (F): 0.837 -0.276 ----- 0.847 -0.612 0.622 RESID 64 (S): -0.737 0.156 ----- -0.323 0.156 0.127 RESID 65 (E): 1.177 0.152 ----- -0.708 -0.459 0.236 RESID 66 (L): 0.699 0.198 ----- 0.049 1.241 0.242 RESID 67 (T): -1.717 -0.269 ----- -0.534 0.800 -0.042 RESID 68 (G): -0.540 ----- ----- 0.821 ----- 0.279 RESID 69 (L): -0.712 -0.214 ----- 0.610 -0.220 0.143 RESID 70 (V): -1.203 0.049 ----- -1.077 -0.263 0.132 RESID 71 (F): 3.639 0.005 ----- -0.953 -1.022 -0.169 RESID 72 (Y): 0.951 -0.025 ----- -1.398 -1.259 -0.277 RESID 73 (L): -1.924 -0.163 ----- 1.979 -0.761 0.281 RESID 74 (P): ----- 0.099 ----- 0.516 -0.898 ----- RESID 75 (T): -1.905 -0.091 ----- 0.319 ----- -0.190 RESID 76 (D): 5.148 0.891 ----- 1.069 -1.385 1.167 RESID 77 (S): 2.671 0.013 ----- 0.957 0.072 -0.011 RESID 78 (G): 5.215 ----- ----- 1.700 ----- 0.869 RESID 79 (E): -0.623 0.284 ----- -1.276 -0.699 -0.224 RESID 80 (K): 1.569 0.280 ----- -1.268 0.979 -0.266 RESID 81 (M): 2.502 -0.002 ----- -1.524 0.214 0.793 RESID 82 (T): 0.539 0.149 ----- -0.475 0.394 0.043 RESID 83 (E): 2.735 0.115 ----- -0.115 -1.024 0.170 RESID 84 (S): 1.243 -0.130 ----- 1.421 ----- 0.443 RESID 85 (K): -1.378 -0.082 ----- 0.390 0.053 0.207 RESID 86 (S): 2.523 -0.019 ----- 0.936 0.282 0.276 RESID 87 (V): 0.499 0.467 ----- 1.451 0.057 0.209 RESID 88 (L): -0.720 0.097 ----- -0.364 0.877 0.540 RESID 89 (K): 1.521 -0.037 ----- 1.373 0.142 0.474 RESID 90 (S): 0.720 -0.063 ----- 1.733 ----- 0.446 RESID 91 (L): -0.983 -0.239 ----- 0.797 -0.091 0.552 RESID 92 (T): -2.428 0.020 ----- 0.644 0.849 0.484 RESID 93 (E): 0.613 ----- ----- -0.024 -0.312 -0.450 RESID 94 (K): 1.162 -0.005 ----- 1.253 -0.259 -0.098 RESID 95 (L): -0.639 -0.115 ----- 1.358 -0.267 0.516 RESID 96 (K): -2.088 -0.040 ----- 0.400 0.360 -0.435 RESID 97 (K): -3.282 0.006 ----- 0.771 0.030 -0.288 RESID 98 (I): -4.611 0.152 ----- 0.544 -0.217 0.056 RESID 99 (V): -0.531 0.124 ----- 0.751 0.546 0.409 RESID 100 (E): -1.497 0.003 ----- 0.297 -1.932 -0.239 RESID 101 (L): -1.591 -0.200 ----- -0.556 -0.896 -0.026 RESID 102 (I): 2.696 -0.702 ----- 3.129 ----- -0.215 RESID 103 (P): ----- -0.015 ----- 1.409 0.664 ----- RESID 104 (S): -7.797 0.464 ----- -0.710 0.370 -0.387 RESID 105 (T): 5.508 -0.198 ----- 3.380 -1.822 0.403 RESID 106 (S): 1.841 -0.376 ----- 1.922 -0.233 -0.438 RESID 107 (S): -0.748 -0.154 ----- -0.154 -0.108 0.522 RESID 108 (A): -1.867 0.080 ----- -0.875 1.002 -0.054 RESID 109 (V): -3.474 0.001 ----- -1.451 ----- -0.658 RESID 110 (P): ----- 0.139 ----- 0.202 0.096 ----- RESID 111 (L): -2.115 0.002 ----- 0.517 0.141 0.267 RESID 112 (I): -2.825 0.131 ----- 0.091 ----- -0.731 RESID 113 (G): -0.541 ----- ----- 0.622 ----- 0.359 RESID 114 (K): -0.971 -0.019 ----- 0.333 ----- 0.143 RESID 115 (Y): -2.238 0.065 ----- -1.951 ----- 0.508 RESID 116 (M): ----- ----- ----- ----- ----- -0.541 RESID 117 (L): -1.929 -0.216 ----- 1.666 -0.642 0.260 RESID 118 (F): -2.659 0.355 ----- -1.428 ----- -0.133 RESID 119 (T): 1.169 -0.098 ----- 1.261 0.574 0.313 RESID 120 (K): 1.564 0.084 ----- 1.863 0.495 0.906 RESID 121 (E): -1.436 0.058 ----- 1.681 -1.558 0.064 RESID 122 (F): 0.561 0.277 ----- 0.145 0.409 0.784 RESID 123 (V): 1.866 -0.192 ----- 1.993 -0.410 1.027 RESID 124 (E): -1.621 0.049 ----- 0.777 -0.801 0.150 RESID 125 (S): -0.805 0.131 ----- 0.621 0.651 -0.027 RESID 126 (S): 0.959 -0.367 ----- 2.057 ----- 0.031 RESID 127 (I): 2.473 -0.288 ----- 1.496 -0.086 0.188 RESID 128 (K): 0.028 ----- ----- 1.071 0.447 0.232 RESID 129 (I): 1.639 0.204 ----- -0.141 -0.095 0.579 RESID 130 (T): 2.950 -0.109 ----- 2.859 ----- 0.215 RESID 131 (E): -3.149 -0.028 ----- 0.693 ----- 0.521 RESID 132 (E): 0.425 -0.012 ----- 1.032 -1.126 0.379 RESID 133 (V): -0.760 -0.107 ----- 2.175 0.269 0.414 RESID 134 (I): -0.736 -0.152 ----- 3.036 0.157 0.571 RESID 135 (N): 0.857 0.087 ----- -0.238 0.046 0.309 RESID 136 (T): -2.844 -0.006 ----- -1.486 0.425 0.566 RESID 137 (H): -1.829 0.391 ----- -2.504 -1.008 -0.230 RESID 138 (H): 1.566 0.614 ----- -3.094 -1.376 0.274 RESID 139 (R): 3.324 0.525 ----- -1.689 0.415 0.377 DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 121 Average Difference: 0.135 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 131 Average Difference: -0.077 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 128 Average Difference: -0.361 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 0.728 ppm Count: 104 Average Difference: 0.094 +/- 0.726 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 123 Average Difference: -0.219 +/- 0.381 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.581 0.157 RESID 8 (H): CA 55.776 55.776 54.640 1.136 RESID 8 (H): CB 29.344 29.344 30.031 -0.687 RESID 8 (H): H 8.686 8.686 7.870 0.816 RESID 9 (A): N 124.079 124.079 126.078 -1.999 RESID 9 (A): HA 4.387 4.387 4.465 -0.078 RESID 9 (A): CA 53.287 53.287 52.962 0.324 RESID 9 (A): CB 19.175 19.175 20.500 -1.325 RESID 9 (A): H 8.457 8.457 8.437 0.020 RESID 10 (M): N 120.430 120.430 118.603 1.827 RESID 10 (M): HA 4.390 4.390 4.449 -0.059 RESID 10 (M): CA 57.753 57.753 58.480 -0.727 RESID 10 (M): CB 32.355 32.355 32.705 -0.350 RESID 10 (M): H 8.545 8.545 8.345 0.200 RESID 11 (V): N 119.159 119.159 114.553 4.606 RESID 11 (V): HA 4.016 4.016 4.117 -0.101 RESID 11 (V): CA 65.271 65.271 63.013 2.259 RESID 11 (V): CB 31.611 31.611 30.645 0.966 RESID 11 (V): H 8.339 8.339 7.865 0.474 RESID 12 (I): N 119.461 119.461 120.339 -0.878 RESID 12 (I): HA 3.953 3.953 4.083 -0.130 RESID 12 (I): CA 64.334 64.334 63.840 0.494 RESID 12 (I): CB 37.496 37.496 38.280 -0.784 RESID 12 (I): H 7.705 7.705 7.845 -0.140 RESID 13 (D): N 119.460 119.460 119.899 -0.439 RESID 13 (D): HA 4.384 4.384 4.498 -0.114 RESID 13 (D): CA 57.524 57.524 56.582 0.942 RESID 13 (D): CB 39.412 39.412 40.928 -1.516 RESID 13 (D): H 8.172 8.172 7.887 0.285 RESID 14 (H): N 116.421 116.421 118.789 -2.368 RESID 14 (H): HA 4.540 4.540 4.425 0.115 RESID 14 (H): CA 58.748 58.748 58.484 0.264 RESID 14 (H): CB 28.652 28.652 30.392 -1.740 RESID 14 (H): H 8.138 8.138 7.785 0.353 RESID 15 (I): N 119.970 119.970 120.148 -0.178 RESID 15 (I): HA 3.808 3.808 3.701 0.107 RESID 15 (I): CA 65.404 65.404 64.757 0.647 RESID 15 (I): CB 37.787 37.787 37.974 -0.187 RESID 15 (I): H 8.224 8.224 7.640 0.584 RESID 16 (L): N 118.635 118.635 121.208 -2.573 RESID 16 (L): HA 3.992 3.992 3.548 0.444 RESID 16 (L): CA 58.786 58.786 58.605 0.181 RESID 16 (L): H 8.480 8.480 7.622 0.858 RESID 17 (K): N 118.257 118.257 118.300 -0.043 RESID 17 (K): HA 4.094 4.094 4.086 0.008 RESID 17 (K): CA 59.882 59.882 58.904 0.978 RESID 17 (K): CB 32.216 32.216 31.755 0.461 RESID 17 (K): H 8.098 8.098 7.926 0.172 RESID 18 (C): N 117.220 117.220 118.558 -1.338 RESID 18 (C): HA 4.329 4.329 4.276 0.053 RESID 18 (C): CA 63.218 63.218 63.122 0.096 RESID 18 (C): CB 26.822 26.822 27.661 -0.839 RESID 18 (C): H 7.899 7.899 7.884 0.015 RESID 19 (V): N 118.929 118.929 119.704 -0.775 RESID 19 (V): HA 3.725 3.725 3.945 -0.220 RESID 19 (V): CA 67.080 67.080 64.986 2.094 RESID 19 (V): CB 32.057 32.057 32.233 -0.175 RESID 19 (V): H 8.352 8.352 7.589 0.763 RESID 20 (F): N 120.244 120.244 119.896 0.348 RESID 20 (F): HA 4.274 4.274 4.300 -0.026 RESID 20 (F): CA 61.626 61.626 60.738 0.888 RESID 20 (F): CB 39.080 39.080 39.549 -0.469 RESID 20 (F): H 8.791 8.791 8.815 -0.024 RESID 21 (D): N 118.761 118.761 120.370 -1.609 RESID 21 (D): HA 4.363 4.363 4.384 -0.021 RESID 21 (D): CA 57.517 57.517 57.594 -0.077 RESID 21 (D): CB 40.068 40.068 40.890 -0.822 RESID 21 (D): H 8.705 8.705 7.976 0.729 RESID 22 (K): N 118.200 118.200 119.646 -1.446 RESID 22 (K): HA 4.194 4.194 4.131 0.063 RESID 22 (K): CA 58.593 58.593 58.533 0.060 RESID 22 (K): CB 32.299 32.299 32.563 -0.264 RESID 22 (K): H 7.810 7.810 7.618 0.192 RESID 23 (I): N 118.534 118.534 119.508 -0.974 RESID 23 (I): HA 3.781 3.781 3.505 0.276 RESID 23 (I): CA 65.096 65.096 64.456 0.640 RESID 23 (I): H 8.351 8.351 7.543 0.808 RESID 24 (C): N 117.155 117.155 115.611 1.544 RESID 24 (C): HA 4.049 4.049 4.151 -0.102 RESID 24 (C): CA 63.499 63.499 62.091 1.408 RESID 24 (C): CB 26.626 26.626 27.605 -0.979 RESID 24 (C): H 8.203 8.203 7.570 0.633 RESID 25 (K): N 119.995 119.995 121.294 -1.299 RESID 25 (K): CA 58.762 58.762 58.150 0.612 RESID 25 (K): CB 32.385 32.385 32.340 0.045 RESID 25 (K): H 7.760 7.760 7.527 0.233 RESID 26 (I): N 119.168 119.168 118.895 0.273 RESID 26 (I): HA 3.974 3.974 3.634 0.340 RESID 26 (I): CA 64.106 64.106 63.386 0.720 RESID 26 (I): CB 37.556 37.556 37.361 0.195 RESID 26 (I): H 8.055 8.055 8.288 -0.233 RESID 27 (G): N 108.257 108.257 105.449 2.808 RESID 27 (G): CA 46.989 46.989 47.110 -0.121 RESID 27 (G): H 8.568 8.568 7.710 0.858 RESID 28 (T): N 112.727 112.727 112.322 0.405 RESID 28 (T): HA 3.912 3.912 4.274 -0.362 RESID 28 (T): CA 64.717 64.717 63.706 1.012 RESID 28 (T): CB 69.375 69.375 69.459 -0.084 RESID 28 (T): H 8.059 8.059 7.531 0.528 RESID 29 (E): N 120.068 120.068 121.984 -1.916 RESID 29 (E): CA 57.604 57.604 59.224 -1.620 RESID 29 (E): CB 29.093 29.093 29.886 -0.793 RESID 29 (E): H 8.113 8.113 8.167 -0.054 RESID 30 (S): N 114.882 114.882 114.098 0.784 RESID 30 (S): HA 4.374 4.374 4.220 0.154 RESID 30 (S): CA 60.353 60.353 61.155 -0.802 RESID 30 (S): H 8.060 8.060 7.711 0.349 RESID 31 (V): N 122.098 122.098 119.928 2.170 RESID 31 (V): HA 4.017 4.017 3.700 0.317 RESID 31 (V): CA 64.627 64.627 65.378 -0.751 RESID 31 (V): CB 31.985 31.985 31.457 0.528 RESID 31 (V): H 8.127 8.127 7.182 0.945 RESID 32 (E): N 120.280 120.280 119.951 0.329 RESID 32 (E): HA 4.318 4.318 4.109 0.209 RESID 32 (E): CA 57.887 57.887 59.093 -1.206 RESID 32 (E): CB 28.653 28.653 29.369 -0.716 RESID 32 (E): H 8.243 8.243 7.449 0.794 RESID 33 (A): N 121.715 121.715 121.340 0.375 RESID 33 (A): HA 4.189 4.189 3.937 0.252 RESID 33 (A): CA 54.724 54.724 54.210 0.514 RESID 33 (A): CB 18.728 18.728 18.073 0.655 RESID 33 (A): H 8.218 8.218 7.613 0.605 RESID 34 (G): N 104.656 104.656 105.649 -0.993 RESID 34 (G): CA 47.074 47.074 46.408 0.666 RESID 34 (G): H 8.308 8.308 7.943 0.365 RESID 35 (R): N 119.958 119.958 121.517 -1.559 RESID 35 (R): HA 4.276 4.276 4.261 0.015 RESID 35 (R): CA 58.025 58.025 56.481 1.544 RESID 35 (R): CB 30.289 30.289 29.852 0.437 RESID 35 (R): H 7.975 7.975 7.450 0.525 RESID 36 (L): N 118.931 118.931 121.263 -2.332 RESID 36 (L): HA 4.224 4.224 4.055 0.169 RESID 36 (L): CA 57.803 57.803 58.450 -0.647 RESID 36 (L): CB 42.193 42.193 41.957 0.236 RESID 36 (L): H 7.958 7.958 8.532 -0.574 RESID 37 (I): N 118.087 118.087 118.064 0.023 RESID 37 (I): HA 3.931 3.931 3.731 0.200 RESID 37 (I): CA 63.859 63.859 63.138 0.721 RESID 37 (I): CB 38.039 38.039 37.877 0.162 RESID 37 (I): H 7.904 7.904 7.563 0.341 RESID 38 (E): N 120.989 120.989 121.379 -0.390 RESID 38 (E): HA 4.231 4.231 3.937 0.294 RESID 38 (E): CA 58.445 58.445 59.370 -0.925 RESID 38 (E): CB 29.011 29.011 29.457 -0.446 RESID 38 (E): H 8.041 8.041 7.511 0.530 RESID 39 (L): N 120.111 120.111 119.972 0.139 RESID 39 (L): HA 4.271 4.271 3.974 0.297 RESID 39 (L): CA 57.411 57.411 57.764 -0.353 RESID 39 (L): CB 42.295 42.295 41.382 0.913 RESID 39 (L): H 8.173 8.173 7.854 0.319 RESID 40 (S): N 113.806 113.806 113.265 0.541 RESID 40 (S): HA 4.312 4.312 4.134 0.178 RESID 40 (S): CA 60.406 60.406 61.169 -0.763 RESID 40 (S): CB 63.646 63.646 62.898 0.748 RESID 40 (S): H 8.031 8.031 7.824 0.207 RESID 41 (Q): N 120.139 120.139 117.775 2.364 RESID 41 (Q): HA 4.396 4.396 4.089 0.307 RESID 41 (Q): CA 56.601 56.601 57.856 -1.256 RESID 41 (Q): CB 29.385 29.385 28.909 0.476 RESID 41 (Q): H 7.956 7.956 7.908 0.048 RESID 42 (E): N 119.728 119.728 115.000 4.728 RESID 42 (E): HA 4.373 4.373 4.286 0.087 RESID 42 (E): CA 57.089 57.089 56.723 0.366 RESID 42 (E): CB 29.355 29.355 31.491 -2.136 RESID 42 (E): H 8.114 8.114 7.873 0.241 RESID 43 (G): N 108.655 108.655 107.400 1.255 RESID 43 (G): CA 45.623 45.623 45.376 0.247 RESID 43 (G): H 8.325 8.325 8.061 0.264 RESID 44 (G): N 107.872 107.872 107.990 -0.118 RESID 44 (G): CA 45.487 45.487 44.111 1.376 RESID 44 (G): H 8.105 8.105 8.051 0.054 RESID 48 (G): CA 45.395 45.395 43.424 1.971 RESID 49 (P): HA 4.469 4.469 4.495 -0.026 RESID 49 (P): CA 65.430 65.430 64.410 1.020 RESID 49 (P): CB 32.321 32.321 31.926 0.395 RESID 50 (L): N 116.864 116.864 118.219 -1.355 RESID 50 (L): HA 4.202 4.202 4.386 -0.184 RESID 50 (L): CA 57.549 57.549 56.194 1.355 RESID 50 (L): CB 41.699 41.699 40.252 1.448 RESID 50 (L): H 8.336 8.336 8.159 0.177 RESID 51 (Y): N 118.433 118.433 121.782 -3.349 RESID 51 (Y): HA 4.165 4.165 4.096 0.069 RESID 51 (Y): CA 61.034 61.034 61.742 -0.708 RESID 51 (Y): CB 38.484 38.484 38.279 0.205 RESID 51 (Y): H 7.765 7.765 7.759 0.006 RESID 52 (F): N 117.945 117.945 119.724 -1.779 RESID 52 (F): HA 4.260 4.260 3.921 0.339 RESID 52 (F): CA 61.251 61.251 61.698 -0.447 RESID 52 (F): CB 39.319 39.319 39.182 0.137 RESID 52 (F): H 7.873 7.873 7.853 0.020 RESID 53 (V): N 117.468 117.468 118.813 -1.345 RESID 53 (V): HA 3.652 3.652 3.266 0.386 RESID 53 (V): CA 66.298 66.298 66.269 0.029 RESID 53 (V): CB 31.810 31.810 31.773 0.037 RESID 53 (V): H 7.864 7.864 7.533 0.331 RESID 54 (V): N 116.929 116.929 120.657 -3.728 RESID 54 (V): HA 3.702 3.702 3.619 0.083 RESID 54 (V): CA 66.067 66.067 66.729 -0.662 RESID 54 (V): CB 31.801 31.801 31.128 0.673 RESID 54 (V): H 7.958 7.958 8.316 -0.358 RESID 55 (N): N 115.543 115.543 116.899 -1.356 RESID 55 (N): HA 4.630 4.630 4.665 -0.035 RESID 55 (N): CA 55.460 55.460 55.139 0.321 RESID 55 (N): CB 39.929 39.929 38.820 1.109 RESID 55 (N): H 7.823 7.823 7.930 -0.107 RESID 56 (V): N 116.125 116.125 119.389 -3.264 RESID 56 (V): HA 4.097 4.097 3.678 0.419 RESID 56 (V): CA 64.139 64.139 65.000 -0.861 RESID 56 (V): CB 32.003 32.003 31.699 0.304 RESID 56 (V): H 7.664 7.664 7.565 0.099 RESID 57 (I): N 116.872 116.872 118.683 -1.811 RESID 57 (I): HA 4.009 4.009 3.784 0.225 RESID 57 (I): CA 63.550 63.550 62.539 1.011 RESID 57 (I): CB 37.763 37.763 36.507 1.256 RESID 57 (I): H 7.587 7.587 8.180 -0.593 RESID 58 (E): N 118.190 118.190 120.651 -2.461 RESID 58 (E): HA 4.199 4.199 4.055 0.144 RESID 58 (E): CA 60.305 60.305 61.797 -1.492 RESID 58 (E): H 8.114 8.114 7.660 0.454 RESID 59 (P): HA 4.509 4.509 4.299 0.210 RESID 59 (P): CA 65.562 65.562 65.210 0.352 RESID 59 (P): CB 31.466 31.466 31.270 0.196 RESID 60 (C): N 115.035 115.035 117.834 -2.799 RESID 60 (C): HA 4.268 4.268 4.045 0.223 RESID 60 (C): CA 62.113 62.113 63.618 -1.505 RESID 60 (C): CB 26.990 26.990 27.485 -0.495 RESID 60 (C): H 7.913 7.913 7.494 0.419 RESID 61 (K): N 121.184 121.184 120.430 0.754 RESID 61 (K): HA 4.272 4.272 3.978 0.294 RESID 61 (K): CA 59.089 59.089 60.172 -1.083 RESID 61 (K): CB 32.428 32.428 32.074 0.354 RESID 61 (K): H 8.197 8.197 8.230 -0.033 RESID 62 (K): N 118.253 118.253 117.636 0.617 RESID 62 (K): CA 57.844 57.844 58.898 -1.054 RESID 62 (K): CB 32.090 32.090 32.111 -0.021 RESID 62 (K): H 7.982 7.982 8.057 -0.075 RESID 63 (F): N 118.763 118.763 117.563 1.200 RESID 63 (F): HA 4.255 4.255 4.498 -0.243 RESID 63 (F): CA 60.534 60.534 59.504 1.030 RESID 63 (F): CB 39.150 39.150 39.537 -0.387 RESID 63 (F): H 8.155 8.155 7.741 0.414 RESID 64 (S): N 114.881 114.881 117.919 -3.038 RESID 64 (S): HA 4.268 4.268 3.700 0.568 RESID 64 (S): CA 61.588 61.588 61.845 -0.257 RESID 64 (S): CB 63.175 63.175 62.734 0.441 RESID 64 (S): H 8.218 8.218 8.014 0.204 RESID 65 (E): N 120.937 120.937 120.490 0.447 RESID 65 (E): HA 4.284 4.284 4.066 0.218 RESID 65 (E): CA 58.211 58.211 58.883 -0.672 RESID 65 (E): CB 28.962 28.962 29.350 -0.388 RESID 65 (E): H 8.067 8.067 7.784 0.283 RESID 66 (L): N 118.904 118.904 119.150 -0.246 RESID 66 (L): HA 4.263 4.263 4.106 0.157 RESID 66 (L): CA 57.222 57.222 57.084 0.138 RESID 66 (L): CB 42.325 42.325 41.521 0.804 RESID 66 (L): H 8.003 8.003 7.900 0.103 RESID 67 (T): N 108.190 108.190 113.224 -5.034 RESID 67 (T): HA 4.043 4.043 4.132 -0.089 RESID 67 (T): CA 64.579 64.579 66.481 -1.902 RESID 67 (T): CB 69.410 69.410 68.372 1.038 RESID 67 (T): H 7.783 7.783 7.497 0.286 RESID 68 (G): N 108.141 108.141 107.479 0.662 RESID 68 (G): CA 46.244 46.244 45.396 0.848 RESID 68 (G): H 7.964 7.964 7.612 0.352 RESID 69 (L): N 120.124 120.124 121.091 -0.967 RESID 69 (L): HA 4.352 4.352 4.645 -0.293 RESID 69 (L): CA 56.486 56.486 55.983 0.503 RESID 69 (L): CB 42.374 42.374 42.722 -0.348 RESID 69 (L): H 7.749 7.749 7.583 0.166 RESID 70 (V): N 115.546 115.546 118.696 -3.150 RESID 70 (V): HA 3.935 3.935 3.943 -0.008 RESID 70 (V): CA 63.630 63.630 65.397 -1.767 RESID 70 (V): CB 32.264 32.264 32.188 0.076 RESID 70 (V): H 7.607 7.607 7.704 -0.097 RESID 71 (F): N 119.035 119.035 116.659 2.376 RESID 71 (F): HA 4.558 4.558 4.369 0.189 RESID 71 (F): CA 58.547 58.547 58.914 -0.367 RESID 71 (F): CB 39.300 39.300 39.432 -0.132 RESID 71 (F): H 7.618 7.618 8.030 -0.412 RESID 72 (Y): N 118.365 118.365 117.758 0.607 RESID 72 (Y): HA 4.579 4.579 4.621 -0.042 RESID 72 (Y): CA 58.097 58.097 59.280 -1.183 RESID 72 (Y): CB 39.244 39.244 40.737 -1.493 RESID 72 (Y): H 7.740 7.740 7.910 -0.170 RESID 73 (L): N 121.184 121.184 120.939 0.245 RESID 73 (L): HA 4.575 4.575 4.782 -0.207 RESID 73 (L): CA 53.549 53.549 51.778 1.772 RESID 73 (L): CB 42.081 42.081 43.974 -1.893 RESID 73 (L): H 7.713 7.713 7.664 0.049 RESID 74 (P): HA 4.638 4.638 4.700 -0.062 RESID 74 (P): CA 63.204 63.204 62.315 0.889 RESID 74 (P): CB 31.681 31.681 32.574 -0.893 RESID 75 (T): N 113.231 113.231 116.703 -3.472 RESID 75 (T): HA 4.339 4.339 4.138 0.201 RESID 75 (T): CA 62.684 62.684 64.534 -1.850 RESID 75 (T): H 8.217 8.217 8.581 -0.364 RESID 76 (D): N 120.892 120.892 116.356 4.536 RESID 76 (D): HA 4.790 4.790 4.646 0.144 RESID 76 (D): CA 54.239 54.239 53.553 0.686 RESID 76 (D): CB 40.315 40.315 42.478 -2.163 RESID 76 (D): H 8.406 8.406 7.359 1.047 RESID 77 (S): N 115.861 115.861 113.559 2.302 RESID 77 (S): HA 4.345 4.345 4.227 0.118 RESID 77 (S): CA 60.528 60.528 59.752 0.776 RESID 77 (S): CB 63.812 63.812 63.548 0.264 RESID 77 (S): H 8.238 8.238 8.410 -0.172 RESID 78 (G): N 110.440 110.440 106.296 4.144 RESID 78 (G): CA 46.653 46.653 45.080 1.573 RESID 78 (G): H 8.570 8.570 7.896 0.674 RESID 79 (E): N 121.242 121.242 121.833 -0.591 RESID 79 (E): HA 4.320 4.320 4.222 0.098 RESID 79 (E): CA 58.018 58.018 59.211 -1.193 RESID 79 (E): CB 29.082 29.082 29.561 -0.479 RESID 79 (E): H 8.237 8.237 8.540 -0.303 RESID 80 (K): N 119.708 119.708 117.912 1.796 RESID 80 (K): HA 4.319 4.319 4.522 -0.203 RESID 80 (K): CA 57.881 57.881 58.518 -0.637 RESID 80 (K): CB 32.746 32.746 32.401 0.345 RESID 80 (K): H 8.252 8.252 8.488 -0.236 RESID 81 (M): N 119.849 119.849 117.398 2.451 RESID 81 (M): HA 4.367 4.367 4.596 -0.229 RESID 81 (M): CA 57.845 57.845 58.982 -1.137 RESID 81 (M): CB 32.658 32.658 32.739 -0.081 RESID 81 (M): H 8.419 8.419 7.775 0.644 RESID 82 (T): N 114.947 114.947 115.073 -0.126 RESID 82 (T): HA 4.132 4.132 4.017 0.115 RESID 82 (T): CA 65.377 65.377 66.106 -0.729 RESID 82 (T): CB 69.035 69.035 68.546 0.489 RESID 82 (T): H 8.115 8.115 8.299 -0.184 RESID 83 (E): N 121.416 121.416 119.337 2.079 RESID 83 (E): HA 4.373 4.373 4.282 0.091 RESID 83 (E): CA 58.064 58.064 58.318 -0.254 RESID 83 (E): CB 28.942 28.942 29.636 -0.694 RESID 83 (E): H 8.336 8.336 8.040 0.296 RESID 84 (S): N 115.783 115.783 116.307 -0.524 RESID 84 (S): HA 4.278 4.278 4.362 -0.084 RESID 84 (S): CA 61.685 61.685 61.745 -0.060 RESID 84 (S): H 8.191 8.191 8.307 -0.116 RESID 85 (K): N 121.318 121.318 121.058 0.260 RESID 85 (K): HA 4.085 4.085 4.072 0.013 RESID 85 (K): CA 59.788 59.788 58.990 0.798 RESID 85 (K): CB 32.430 32.430 32.573 -0.143 RESID 85 (K): H 8.113 8.113 7.569 0.544 RESID 86 (S): N 115.042 115.042 113.610 1.432 RESID 86 (S): HA 4.389 4.389 4.370 0.019 RESID 86 (S): CA 61.437 61.437 60.342 1.095 RESID 86 (S): CB 63.116 63.116 62.498 0.618 RESID 86 (S): H 8.066 8.066 7.557 0.509 RESID 87 (V): N 122.920 122.920 121.957 0.963 RESID 87 (V): HA 4.380 4.380 3.881 0.499 RESID 87 (V): CA 66.123 66.123 65.319 0.804 RESID 87 (V): CB 31.379 31.379 31.858 -0.479 RESID 87 (V): H 8.103 8.103 7.194 0.909 RESID 88 (L): N 119.501 119.501 117.959 1.542 RESID 88 (L): HA 4.122 4.122 4.108 0.014 RESID 88 (L): CA 57.906 57.906 56.910 0.996 RESID 88 (L): CB 41.944 41.944 41.350 0.594 RESID 88 (L): H 8.146 8.146 7.366 0.780 RESID 89 (K): N 120.285 120.285 119.668 0.617 RESID 89 (K): HA 4.095 4.095 4.047 0.048 RESID 89 (K): CA 59.887 59.887 59.304 0.583 RESID 89 (K): CB 32.226 32.226 32.267 -0.041 RESID 89 (K): H 8.245 8.245 7.649 0.596 RESID 90 (S): N 115.131 115.131 114.401 0.730 RESID 90 (S): HA 4.362 4.362 4.319 0.043 RESID 90 (S): CA 61.815 61.815 60.434 1.381 RESID 90 (S): H 8.037 8.037 7.678 0.359 RESID 91 (L): N 120.855 120.855 121.798 -0.943 RESID 91 (L): HA 4.148 4.148 4.321 -0.173 RESID 91 (L): CA 58.413 58.413 57.331 1.082 RESID 91 (L): CB 42.175 42.175 41.771 0.404 RESID 91 (L): H 8.445 8.445 7.208 1.237 RESID 92 (T): N 112.933 112.933 115.099 -2.166 RESID 92 (T): HA 3.904 3.904 3.910 -0.006 RESID 92 (T): CA 67.390 67.390 66.462 0.928 RESID 92 (T): CB 69.367 69.367 68.186 1.181 RESID 92 (T): H 8.383 8.383 7.759 0.624 RESID 93 (E): N 120.387 120.387 120.072 0.315 RESID 93 (E): CA 59.487 59.487 59.408 0.078 RESID 93 (E): CB 29.145 29.145 29.227 -0.083 RESID 93 (E): H 7.971 7.971 8.080 -0.109 RESID 94 (K): N 118.470 118.470 117.428 1.042 RESID 94 (K): HA 4.166 4.166 4.200 -0.034 RESID 94 (K): CA 59.046 59.046 57.995 1.051 RESID 94 (K): CB 32.347 32.347 32.478 -0.132 RESID 94 (K): H 7.804 7.804 7.884 -0.080 RESID 95 (L): N 118.397 118.397 119.287 -0.890 RESID 95 (L): HA 4.159 4.159 4.287 -0.128 RESID 95 (L): CA 57.877 57.877 56.438 1.439 RESID 95 (L): CB 41.949 41.949 42.126 -0.177 RESID 95 (L): H 8.256 8.256 7.351 0.905 RESID 96 (K): N 117.747 117.747 117.469 0.278 RESID 96 (K): HA 3.940 3.940 4.135 -0.195 RESID 96 (K): CA 60.282 60.282 58.936 1.346 RESID 96 (K): CB 32.349 32.349 32.629 -0.280 RESID 96 (K): H 8.105 8.105 8.235 -0.130 RESID 97 (K): N 116.451 116.451 119.608 -3.157 RESID 97 (K): HA 4.167 4.167 4.198 -0.031 RESID 97 (K): CA 58.543 58.543 57.333 1.210 RESID 97 (K): CB 32.151 32.151 31.777 0.374 RESID 97 (K): H 7.520 7.520 7.513 0.007 RESID 98 (I): N 117.587 117.587 121.924 -4.337 RESID 98 (I): HA 3.930 3.930 3.800 0.130 RESID 98 (I): CA 64.299 64.299 63.815 0.484 RESID 98 (I): CB 37.749 37.749 38.062 -0.313 RESID 98 (I): H 7.782 7.782 7.831 -0.049 RESID 99 (V): N 116.989 116.989 118.563 -1.574 RESID 99 (V): HA 3.825 3.825 3.664 0.161 RESID 99 (V): CA 65.963 65.963 64.957 1.006 RESID 99 (V): CB 31.482 31.482 31.784 -0.302 RESID 99 (V): H 7.917 7.917 7.385 0.532 RESID 100 (E): N 116.782 116.782 118.746 -1.964 RESID 100 (E): HA 4.213 4.213 4.205 0.008 RESID 100 (E): CA 57.974 57.974 58.020 -0.046 RESID 100 (E): CB 28.923 28.923 30.232 -1.309 RESID 100 (E): H 7.702 7.702 8.043 -0.341 RESID 101 (L): N 118.218 118.218 120.529 -2.311 RESID 101 (L): HA 4.155 4.155 4.297 -0.142 RESID 101 (L): CA 55.736 55.736 57.022 -1.286 RESID 101 (L): CB 43.039 43.039 43.598 -0.559 RESID 101 (L): H 7.751 7.751 7.736 0.015 RESID 102 (I): N 119.412 119.412 115.784 3.628 RESID 102 (I): HA 3.727 3.727 4.447 -0.720 RESID 102 (I): CA 61.809 61.809 58.906 2.903 RESID 102 (I): H 7.559 7.559 7.828 -0.269 RESID 103 (P): HA 4.587 4.587 4.606 -0.019 RESID 103 (P): CA 64.289 64.289 62.830 1.459 RESID 103 (P): CB 31.886 31.886 30.693 1.193 RESID 104 (S): N 112.794 112.794 120.109 -7.315 RESID 104 (S): HA 4.571 4.571 4.170 0.401 RESID 104 (S): CA 59.286 59.286 60.854 -1.568 RESID 104 (S): CB 63.849 63.849 63.622 0.227 RESID 104 (S): H 8.100 8.100 8.367 -0.267 RESID 105 (T): N 114.655 114.655 109.428 5.227 RESID 105 (T): HA 4.318 4.318 4.470 -0.152 RESID 105 (T): CA 64.056 64.056 61.162 2.894 RESID 105 (T): CB 69.861 69.861 71.290 -1.429 RESID 105 (T): H 8.186 8.186 7.678 0.508 RESID 106 (S): N 116.165 116.165 119.982 -3.817 RESID 106 (S): HA 4.344 4.344 4.443 -0.099 RESID 106 (S): CA 60.864 60.864 59.120 1.744 RESID 106 (S): CB 63.462 63.462 63.077 0.385 RESID 106 (S): H 8.200 8.200 8.879 -0.679 RESID 107 (S): N 116.732 116.732 115.568 1.164 RESID 107 (S): HA 4.413 4.413 4.435 -0.022 RESID 107 (S): CA 60.051 60.051 60.495 -0.444 RESID 107 (S): CB 63.921 63.921 63.515 0.406 RESID 107 (S): H 8.114 8.114 8.009 0.105 RESID 108 (A): N 122.523 122.523 123.985 -1.462 RESID 108 (A): HA 4.434 4.434 4.290 0.144 RESID 108 (A): CA 53.482 53.482 54.096 -0.614 RESID 108 (A): CB 19.331 19.331 18.279 1.052 RESID 108 (A): H 8.022 8.022 7.408 0.614 RESID 109 (V): N 117.146 117.146 120.650 -3.504 RESID 109 (V): HA 3.788 3.788 3.674 0.114 RESID 109 (V): CA 66.835 66.835 68.212 -1.377 RESID 109 (V): H 7.829 7.829 7.945 -0.116 RESID 110 (P): HA 4.480 4.480 4.289 0.191 RESID 110 (P): CA 65.445 65.445 65.232 0.213 RESID 110 (P): CB 31.379 31.379 31.221 0.158 RESID 111 (L): N 117.393 117.393 119.345 -1.952 RESID 111 (L): HA 4.213 4.213 4.176 0.037 RESID 111 (L): CA 57.782 57.782 57.263 0.519 RESID 111 (L): CB 42.448 42.448 42.285 0.163 RESID 111 (L): H 7.538 7.538 7.259 0.279 RESID 112 (I): N 117.001 117.001 119.781 -2.780 RESID 112 (I): HA 4.001 4.001 3.914 0.087 RESID 112 (I): CA 64.626 64.626 64.706 -0.080 RESID 112 (I): H 8.118 8.118 8.710 -0.592 RESID 113 (G): N 106.840 106.840 107.256 -0.416 RESID 113 (G): CA 47.772 47.772 47.259 0.513 RESID 113 (G): H 8.409 8.409 7.985 0.424 RESID 114 (K): N 120.736 120.736 121.475 -0.739 RESID 114 (K): HA 4.120 4.120 4.152 -0.032 RESID 114 (K): CA 59.138 59.138 58.406 0.732 RESID 114 (K): H 7.847 7.847 7.774 0.073 RESID 115 (Y): N 117.055 117.055 119.350 -2.295 RESID 115 (Y): HA 4.272 4.272 4.405 -0.133 RESID 115 (Y): CA 60.430 60.430 61.372 -0.942 RESID 115 (Y): H 7.891 7.891 7.423 0.468 RESID 116 (M): H 8.170 8.170 8.744 -0.574 RESID 117 (L): N 117.768 117.768 120.063 -2.295 RESID 117 (L): HA 3.909 3.909 4.001 -0.092 RESID 117 (L): CA 58.594 58.594 57.952 0.642 RESID 117 (L): CB 41.336 41.336 41.735 -0.399 RESID 117 (L): H 7.781 7.781 7.674 0.107 RESID 118 (F): N 118.204 118.204 118.835 -0.631 RESID 118 (F): HA 4.428 4.428 4.244 0.184 RESID 118 (F): CA 60.735 60.735 61.316 -0.581 RESID 118 (F): H 8.024 8.024 7.799 0.225 RESID 119 (T): N 114.941 114.941 114.963 -0.022 RESID 119 (T): HA 3.972 3.972 4.184 -0.212 RESID 119 (T): CA 67.518 67.518 66.592 0.926 RESID 119 (T): CB 69.194 69.194 68.506 0.688 RESID 119 (T): H 8.171 8.171 7.994 0.177 RESID 120 (K): N 121.758 121.758 121.246 0.512 RESID 120 (K): HA 3.980 3.980 4.078 -0.098 RESID 120 (K): CA 60.810 60.810 59.385 1.425 RESID 120 (K): CB 32.515 32.515 32.113 0.402 RESID 120 (K): H 8.359 8.359 7.508 0.851 RESID 121 (E): N 117.504 117.504 118.835 -1.331 RESID 121 (E): HA 4.214 4.214 4.104 0.110 RESID 121 (E): CA 59.240 59.240 58.810 0.430 RESID 121 (E): CB 28.383 28.383 29.665 -1.282 RESID 121 (E): H 8.222 8.222 8.094 0.128 RESID 122 (F): N 121.586 121.586 118.586 3.000 RESID 122 (F): HA 4.294 4.294 4.330 -0.036 RESID 122 (F): CA 61.574 61.574 61.412 0.162 RESID 122 (F): CB 39.359 39.359 39.680 -0.321 RESID 122 (F): H 8.562 8.562 7.450 1.112 RESID 123 (V): N 121.558 121.558 119.749 1.809 RESID 123 (V): HA 3.516 3.516 3.762 -0.246 RESID 123 (V): CA 67.608 67.608 65.515 2.093 RESID 123 (V): CB 31.461 31.461 31.295 0.166 RESID 123 (V): H 8.784 8.784 7.946 0.838 RESID 124 (E): N 118.314 118.314 119.202 -0.888 RESID 124 (E): HA 4.042 4.042 4.084 -0.042 RESID 124 (E): CA 60.207 60.207 59.139 1.068 RESID 124 (E): CB 28.425 28.425 29.415 -0.990 RESID 124 (E): H 8.564 8.564 7.838 0.726 RESID 125 (S): N 114.779 114.779 115.499 -0.720 RESID 125 (S): HA 4.265 4.265 4.245 0.020 RESID 125 (S): CA 62.342 62.342 61.524 0.818 RESID 125 (S): CB 63.162 63.162 63.275 -0.113 RESID 125 (S): H 8.348 8.348 8.321 0.027 RESID 126 (S): N 118.464 118.464 118.599 -0.135 RESID 126 (S): HA 4.069 4.069 4.421 -0.352 RESID 126 (S): CA 62.846 62.846 61.847 0.999 RESID 126 (S): H 8.144 8.144 7.857 0.287 RESID 127 (I): N 124.705 124.705 115.569 9.136 RESID 127 (I): HA 3.681 3.681 4.180 -0.499 RESID 127 (I): CA 65.641 65.641 63.054 2.587 RESID 127 (I): CB 38.034 38.034 38.099 -0.065 RESID 127 (I): H 8.280 8.280 7.652 0.628 RESID 128 (K): N 119.907 119.907 120.454 -0.547 RESID 128 (K): CA 59.885 59.885 58.394 1.491 RESID 128 (K): CB 32.248 32.248 32.212 0.036 RESID 128 (K): H 7.741 7.741 7.189 0.552 RESID 129 (I): N 118.807 118.807 120.207 -1.400 RESID 129 (I): HA 4.107 4.107 3.780 0.327 RESID 129 (I): CA 64.392 64.392 64.675 -0.283 RESID 129 (I): CB 38.050 38.050 38.006 0.044 RESID 129 (I): H 8.215 8.215 8.545 -0.330 RESID 130 (T): N 117.328 117.328 113.068 4.260 RESID 130 (T): HA 3.921 3.921 3.869 0.052 RESID 130 (T): CA 68.210 68.210 65.701 2.509 RESID 130 (T): H 7.988 7.988 7.830 0.158 RESID 131 (E): N 118.968 118.968 121.639 -2.671 RESID 131 (E): HA 3.978 3.978 3.970 0.008 RESID 131 (E): CA 59.600 59.600 59.128 0.472 RESID 131 (E): H 8.439 8.439 7.713 0.726 RESID 132 (E): N 118.712 118.712 117.936 0.776 RESID 132 (E): HA 4.226 4.226 4.220 0.006 RESID 132 (E): CA 59.267 59.267 58.295 0.972 RESID 132 (E): CB 28.619 28.619 30.048 -1.429 RESID 132 (E): H 7.987 7.987 7.618 0.369 RESID 133 (V): N 120.060 120.060 120.478 -0.418 RESID 133 (V): HA 3.867 3.867 4.045 -0.178 RESID 133 (V): CA 66.330 66.330 63.920 2.410 RESID 133 (V): CB 32.156 32.156 32.467 -0.311 RESID 133 (V): H 8.341 8.341 7.767 0.574 RESID 134 (I): N 119.699 119.699 120.726 -1.027 RESID 134 (I): HA 3.860 3.860 3.825 0.035 RESID 134 (I): CA 65.184 65.184 63.810 1.374 RESID 134 (I): CB 37.902 37.902 37.513 0.389 RESID 134 (I): H 8.331 8.331 7.629 0.702 RESID 135 (N): N 117.396 117.396 116.917 0.479 RESID 135 (N): HA 4.675 4.675 4.573 0.102 RESID 135 (N): CA 55.505 55.505 55.863 -0.358 RESID 135 (N): CB 39.127 39.127 38.669 0.458 RESID 135 (N): H 8.318 8.318 7.905 0.413 RESID 136 (T): N 111.419 111.419 114.883 -3.464 RESID 136 (T): HA 4.308 4.308 4.042 0.266 RESID 136 (T): CA 63.872 63.872 66.909 -3.037 RESID 136 (T): CB 69.779 69.779 68.674 1.105 RESID 136 (T): H 8.006 8.006 7.593 0.413 RESID 137 (H): N 118.612 118.612 118.448 0.164 RESID 137 (H): HA 4.703 4.703 4.471 0.232 RESID 137 (H): CA 56.460 56.460 58.347 -1.887 RESID 137 (H): CB 28.712 28.712 29.772 -1.060 RESID 137 (H): H 8.013 8.013 7.587 0.426 RESID 138 (H): N 118.709 118.709 117.017 1.692 RESID 138 (H): HA 4.826 4.826 4.666 0.160 RESID 138 (H): CA 55.514 55.514 57.273 -1.759 RESID 138 (H): CB 29.246 29.246 31.214 -1.968 RESID 138 (H): H 8.169 8.169 7.673 0.496 RESID 139 (R): N 123.025 123.025 120.067 2.958 RESID 139 (R): HA 4.566 4.566 4.119 0.447 RESID 139 (R): CA 56.394 56.394 59.278 -2.884 RESID 139 (R): CB 31.021 31.021 30.861 0.160 RESID 139 (R): H 8.419 8.419 7.929 0.490 N HA C CA CB H RESID 9 (A): -1.999 -0.078 ----- 0.324 -1.325 0.020 RESID 10 (M): 1.827 -0.059 ----- -0.727 -0.350 0.200 RESID 11 (V): 4.606 -0.101 ----- 2.259 0.966 0.474 RESID 12 (I): -0.878 -0.130 ----- 0.494 -0.784 -0.140 RESID 13 (D): -0.439 -0.114 ----- 0.942 -1.516 0.285 RESID 14 (H): -2.368 0.115 ----- 0.264 -1.740 0.353 RESID 15 (I): -0.178 0.107 ----- 0.647 -0.187 0.584 RESID 16 (L): -2.573 0.444 ----- 0.181 ----- 0.858 RESID 17 (K): -0.043 0.008 ----- 0.978 0.461 0.172 RESID 18 (C): -1.338 0.053 ----- 0.096 -0.839 0.015 RESID 19 (V): -0.775 -0.220 ----- 2.094 -0.175 0.763 RESID 20 (F): 0.348 -0.026 ----- 0.888 -0.469 -0.024 RESID 21 (D): -1.609 -0.021 ----- -0.077 -0.822 0.729 RESID 22 (K): -1.446 0.063 ----- 0.060 -0.264 0.192 RESID 23 (I): -0.974 0.276 ----- 0.640 ----- 0.808 RESID 24 (C): 1.544 -0.102 ----- 1.408 -0.979 0.633 RESID 25 (K): -1.299 ----- ----- 0.612 0.045 0.233 RESID 26 (I): 0.273 0.340 ----- 0.720 0.195 -0.233 RESID 27 (G): 2.808 ----- ----- -0.121 ----- 0.858 RESID 28 (T): 0.405 -0.362 ----- 1.012 -0.084 0.528 RESID 29 (E): -1.916 ----- ----- -1.620 -0.793 -0.054 RESID 30 (S): 0.784 0.154 ----- -0.802 ----- 0.349 RESID 31 (V): 2.170 0.317 ----- -0.751 0.528 0.945 RESID 32 (E): 0.329 0.209 ----- -1.206 -0.716 0.794 RESID 33 (A): 0.375 0.252 ----- 0.514 0.655 0.605 RESID 34 (G): -0.993 ----- ----- 0.666 ----- 0.365 RESID 35 (R): -1.559 0.015 ----- 1.544 0.437 0.525 RESID 36 (L): -2.332 0.169 ----- -0.647 0.236 -0.574 RESID 37 (I): 0.023 0.200 ----- 0.721 0.162 0.341 RESID 38 (E): -0.390 0.294 ----- -0.925 -0.446 0.530 RESID 39 (L): 0.139 0.297 ----- -0.353 0.913 0.319 RESID 40 (S): 0.541 0.178 ----- -0.763 0.748 0.207 RESID 41 (Q): 2.364 0.307 ----- -1.256 0.476 0.048 RESID 42 (E): 4.728 0.087 ----- 0.366 -2.136 0.241 RESID 43 (G): 1.255 ----- ----- 0.247 ----- 0.264 RESID 44 (G): -0.118 ----- ----- 1.376 ----- 0.054 RESID 48 (G): ----- ----- ----- 1.971 ----- ----- RESID 49 (P): ----- -0.026 ----- 1.020 0.395 ----- RESID 50 (L): -1.355 -0.184 ----- 1.355 1.448 0.177 RESID 51 (Y): -3.349 0.069 ----- -0.708 0.205 0.006 RESID 52 (F): -1.779 0.339 ----- -0.447 0.137 0.020 RESID 53 (V): -1.345 0.386 ----- 0.029 0.037 0.331 RESID 54 (V): -3.728 0.083 ----- -0.662 0.673 -0.358 RESID 55 (N): -1.356 -0.035 ----- 0.321 1.109 -0.107 RESID 56 (V): -3.264 0.419 ----- -0.861 0.304 0.099 RESID 57 (I): -1.811 0.225 ----- 1.011 1.256 -0.593 RESID 58 (E): -2.461 0.144 ----- -1.492 ----- 0.454 RESID 59 (P): ----- 0.210 ----- 0.352 0.196 ----- RESID 60 (C): -2.799 0.223 ----- -1.505 -0.495 0.419 RESID 61 (K): 0.754 0.294 ----- -1.083 0.354 -0.033 RESID 62 (K): 0.617 ----- ----- -1.054 -0.021 -0.075 RESID 63 (F): 1.200 -0.243 ----- 1.030 -0.387 0.414 RESID 64 (S): -3.038 0.568 ----- -0.257 0.441 0.204 RESID 65 (E): 0.447 0.218 ----- -0.672 -0.388 0.283 RESID 66 (L): -0.246 0.157 ----- 0.138 0.804 0.103 RESID 67 (T): -5.034 -0.089 ----- -1.902 1.038 0.286 RESID 68 (G): 0.662 ----- ----- 0.848 ----- 0.352 RESID 69 (L): -0.967 -0.293 ----- 0.503 -0.348 0.166 RESID 70 (V): -3.150 -0.008 ----- -1.767 0.076 -0.097 RESID 71 (F): 2.376 0.189 ----- -0.367 -0.132 -0.412 RESID 72 (Y): 0.607 -0.042 ----- -1.183 -1.493 -0.170 RESID 73 (L): 0.245 -0.207 ----- 1.772 -1.893 0.049 RESID 74 (P): ----- -0.062 ----- 0.889 -0.893 ----- RESID 75 (T): -3.472 0.201 ----- -1.850 ----- -0.364 RESID 76 (D): 4.536 0.144 ----- 0.686 -2.163 1.047 RESID 77 (S): 2.302 0.118 ----- 0.776 0.264 -0.172 RESID 78 (G): 4.144 ----- ----- 1.573 ----- 0.674 RESID 79 (E): -0.591 0.098 ----- -1.193 -0.479 -0.303 RESID 80 (K): 1.796 -0.203 ----- -0.637 0.345 -0.236 RESID 81 (M): 2.451 -0.229 ----- -1.137 -0.081 0.644 RESID 82 (T): -0.126 0.115 ----- -0.729 0.489 -0.184 RESID 83 (E): 2.079 0.091 ----- -0.254 -0.694 0.296 RESID 84 (S): -0.524 -0.084 ----- -0.060 ----- -0.116 RESID 85 (K): 0.260 0.013 ----- 0.798 -0.143 0.544 RESID 86 (S): 1.432 0.019 ----- 1.095 0.618 0.509 RESID 87 (V): 0.963 0.499 ----- 0.804 -0.479 0.909 RESID 88 (L): 1.542 0.014 ----- 0.996 0.594 0.780 RESID 89 (K): 0.617 0.048 ----- 0.583 -0.041 0.596 RESID 90 (S): 0.730 0.043 ----- 1.381 ----- 0.359 RESID 91 (L): -0.943 -0.173 ----- 1.082 0.404 1.237 RESID 92 (T): -2.166 -0.006 ----- 0.928 1.181 0.624 RESID 93 (E): 0.315 ----- ----- 0.078 -0.083 -0.109 RESID 94 (K): 1.042 -0.034 ----- 1.051 -0.132 -0.080 RESID 95 (L): -0.890 -0.128 ----- 1.439 -0.177 0.905 RESID 96 (K): 0.278 -0.195 ----- 1.346 -0.280 -0.130 RESID 97 (K): -3.157 -0.031 ----- 1.210 0.374 0.007 RESID 98 (I): -4.337 0.130 ----- 0.484 -0.313 -0.049 RESID 99 (V): -1.574 0.161 ----- 1.006 -0.302 0.532 RESID 100 (E): -1.964 0.008 ----- -0.046 -1.309 -0.341 RESID 101 (L): -2.311 -0.142 ----- -1.286 -0.559 0.015 RESID 102 (I): 3.628 -0.720 ----- 2.903 ----- -0.269 RESID 103 (P): ----- -0.019 ----- 1.459 1.193 ----- RESID 104 (S): -7.315 0.401 ----- -1.568 0.227 -0.267 RESID 105 (T): 5.227 -0.152 ----- 2.894 -1.429 0.508 RESID 106 (S): -3.817 -0.099 ----- 1.744 0.385 -0.679 RESID 107 (S): 1.164 -0.022 ----- -0.444 0.406 0.105 RESID 108 (A): -1.462 0.144 ----- -0.614 1.052 0.614 RESID 109 (V): -3.504 0.114 ----- -1.377 ----- -0.116 RESID 110 (P): ----- 0.191 ----- 0.213 0.158 ----- RESID 111 (L): -1.952 0.037 ----- 0.519 0.163 0.279 RESID 112 (I): -2.780 0.087 ----- -0.080 ----- -0.592 RESID 113 (G): -0.416 ----- ----- 0.513 ----- 0.424 RESID 114 (K): -0.739 -0.032 ----- 0.732 ----- 0.073 RESID 115 (Y): -2.295 -0.133 ----- -0.942 ----- 0.468 RESID 116 (M): ----- ----- ----- ----- ----- -0.574 RESID 117 (L): -2.295 -0.092 ----- 0.642 -0.399 0.107 RESID 118 (F): -0.631 0.184 ----- -0.581 ----- 0.225 RESID 119 (T): -0.022 -0.212 ----- 0.926 0.688 0.177 RESID 120 (K): 0.512 -0.098 ----- 1.425 0.402 0.851 RESID 121 (E): -1.331 0.110 ----- 0.430 -1.282 0.128 RESID 122 (F): 3.000 -0.036 ----- 0.162 -0.321 1.112 RESID 123 (V): 1.809 -0.246 ----- 2.093 0.166 0.838 RESID 124 (E): -0.888 -0.042 ----- 1.068 -0.990 0.726 RESID 125 (S): -0.720 0.020 ----- 0.818 -0.113 0.027 RESID 126 (S): -0.135 -0.352 ----- 0.999 ----- 0.287 RESID 127 (I): 9.136 -0.499 ----- 2.587 -0.065 0.628 RESID 128 (K): -0.547 ----- ----- 1.491 0.036 0.552 RESID 129 (I): -1.400 0.327 ----- -0.283 0.044 -0.330 RESID 130 (T): 4.260 0.052 ----- 2.509 ----- 0.158 RESID 131 (E): -2.671 0.008 ----- 0.472 ----- 0.726 RESID 132 (E): 0.776 0.006 ----- 0.972 -1.429 0.369 RESID 133 (V): -0.418 -0.178 ----- 2.410 -0.311 0.574 RESID 134 (I): -1.027 0.035 ----- 1.374 0.389 0.702 RESID 135 (N): 0.479 0.102 ----- -0.358 0.458 0.413 RESID 136 (T): -3.464 0.266 ----- -3.037 1.105 0.413 RESID 137 (H): 0.164 0.232 ----- -1.887 -1.060 0.426 RESID 138 (H): 1.692 0.160 ----- -1.759 -1.968 0.496 RESID 139 (R): 2.958 0.447 ----- -2.884 0.160 0.490 DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 121 Average Difference: 0.249 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 131 Average Difference: -0.054 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 128 Average Difference: -0.265 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 104 Average Difference: 0.109 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 123 Average Difference: -0.262 +/- 0.400 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.292 0.446 RESID 8 (H): CA 55.776 55.776 56.132 -0.356 RESID 8 (H): CB 29.344 29.344 29.235 0.108 RESID 8 (H): H 8.686 8.686 8.103 0.583 RESID 9 (A): N 124.079 124.079 123.165 0.914 RESID 9 (A): HA 4.387 4.387 4.409 -0.022 RESID 9 (A): CA 53.287 53.287 52.681 0.606 RESID 9 (A): CB 19.175 19.175 19.626 -0.451 RESID 9 (A): H 8.457 8.457 8.138 0.319 RESID 10 (M): N 120.430 120.430 119.534 0.896 RESID 10 (M): HA 4.390 4.390 4.140 0.250 RESID 10 (M): CA 57.753 57.753 58.452 -0.699 RESID 10 (M): CB 32.355 32.355 32.910 -0.555 RESID 10 (M): H 8.545 8.545 7.951 0.594 RESID 11 (V): N 119.159 119.159 116.257 2.902 RESID 11 (V): HA 4.016 4.016 3.793 0.223 RESID 11 (V): CA 65.271 65.271 63.803 1.468 RESID 11 (V): CB 31.611 31.611 31.438 0.173 RESID 11 (V): H 8.339 8.339 7.765 0.574 RESID 12 (I): N 119.461 119.461 119.016 0.445 RESID 12 (I): HA 3.953 3.953 3.968 -0.015 RESID 12 (I): CA 64.334 64.334 62.837 1.497 RESID 12 (I): CB 37.496 37.496 38.431 -0.936 RESID 12 (I): H 7.705 7.705 7.794 -0.089 RESID 13 (D): N 119.460 119.460 120.034 -0.574 RESID 13 (D): HA 4.384 4.384 4.577 -0.193 RESID 13 (D): CA 57.524 57.524 56.042 1.482 RESID 13 (D): CB 39.412 39.412 40.906 -1.494 RESID 13 (D): H 8.172 8.172 7.724 0.448 RESID 14 (H): N 116.421 116.421 116.794 -0.373 RESID 14 (H): HA 4.540 4.540 4.570 -0.030 RESID 14 (H): CA 58.748 58.748 56.784 1.964 RESID 14 (H): CB 28.652 28.652 29.718 -1.066 RESID 14 (H): H 8.138 8.138 8.284 -0.146 RESID 15 (I): N 119.970 119.970 118.868 1.102 RESID 15 (I): HA 3.808 3.808 4.103 -0.295 RESID 15 (I): CA 65.404 65.404 61.755 3.649 RESID 15 (I): CB 37.787 37.787 37.160 0.627 RESID 15 (I): H 8.224 8.224 7.423 0.801 RESID 16 (L): N 118.635 118.635 122.455 -3.820 RESID 16 (L): HA 3.992 3.992 3.043 0.949 RESID 16 (L): CA 58.786 58.786 58.708 0.078 RESID 16 (L): H 8.480 8.480 7.899 0.581 RESID 17 (K): N 118.257 118.257 116.922 1.335 RESID 17 (K): HA 4.094 4.094 4.023 0.071 RESID 17 (K): CA 59.882 59.882 58.815 1.067 RESID 17 (K): CB 32.216 32.216 31.434 0.782 RESID 17 (K): H 8.098 8.098 8.257 -0.159 RESID 18 (C): N 117.220 117.220 119.016 -1.796 RESID 18 (C): HA 4.329 4.329 4.303 0.026 RESID 18 (C): CA 63.218 63.218 62.584 0.634 RESID 18 (C): CB 26.822 26.822 27.677 -0.855 RESID 18 (C): H 7.899 7.899 7.909 -0.010 RESID 19 (V): N 118.929 118.929 120.110 -1.181 RESID 19 (V): HA 3.725 3.725 3.951 -0.226 RESID 19 (V): CA 67.080 67.080 65.480 1.600 RESID 19 (V): CB 32.057 32.057 32.332 -0.275 RESID 19 (V): H 8.352 8.352 7.597 0.755 RESID 20 (F): N 120.244 120.244 119.592 0.652 RESID 20 (F): HA 4.274 4.274 4.281 -0.007 RESID 20 (F): CA 61.626 61.626 60.561 1.065 RESID 20 (F): CB 39.080 39.080 39.407 -0.327 RESID 20 (F): H 8.791 8.791 8.695 0.096 RESID 21 (D): N 118.761 118.761 120.383 -1.622 RESID 21 (D): HA 4.363 4.363 4.431 -0.068 RESID 21 (D): CA 57.517 57.517 57.232 0.285 RESID 21 (D): CB 40.068 40.068 40.874 -0.806 RESID 21 (D): H 8.705 8.705 7.835 0.870 RESID 22 (K): N 118.200 118.200 119.595 -1.395 RESID 22 (K): HA 4.194 4.194 4.009 0.185 RESID 22 (K): CA 58.593 58.593 59.145 -0.553 RESID 22 (K): CB 32.299 32.299 32.271 0.028 RESID 22 (K): H 7.810 7.810 7.618 0.192 RESID 23 (I): N 118.534 118.534 118.752 -0.218 RESID 23 (I): HA 3.781 3.781 3.450 0.331 RESID 23 (I): CA 65.096 65.096 64.275 0.821 RESID 23 (I): H 8.351 8.351 7.517 0.834 RESID 24 (C): N 117.155 117.155 115.802 1.353 RESID 24 (C): HA 4.049 4.049 4.190 -0.141 RESID 24 (C): CA 63.499 63.499 61.545 1.954 RESID 24 (C): CB 26.626 26.626 27.218 -0.592 RESID 24 (C): H 8.203 8.203 7.898 0.305 RESID 25 (K): N 119.995 119.995 121.742 -1.747 RESID 25 (K): CA 58.762 58.762 59.004 -0.242 RESID 25 (K): CB 32.385 32.385 32.635 -0.250 RESID 25 (K): H 7.760 7.760 7.516 0.244 RESID 26 (I): N 119.168 119.168 119.229 -0.061 RESID 26 (I): HA 3.974 3.974 3.679 0.295 RESID 26 (I): CA 64.106 64.106 63.274 0.832 RESID 26 (I): CB 37.556 37.556 37.699 -0.143 RESID 26 (I): H 8.055 8.055 8.322 -0.267 RESID 27 (G): N 108.257 108.257 106.062 2.195 RESID 27 (G): CA 46.989 46.989 47.517 -0.528 RESID 27 (G): H 8.568 8.568 7.706 0.862 RESID 28 (T): N 112.727 112.727 116.690 -3.963 RESID 28 (T): HA 3.912 3.912 3.885 0.027 RESID 28 (T): CA 64.717 64.717 66.196 -1.479 RESID 28 (T): CB 69.375 69.375 68.161 1.214 RESID 28 (T): H 8.059 8.059 7.678 0.381 RESID 29 (E): N 120.068 120.068 120.089 -0.021 RESID 29 (E): CA 57.604 57.604 58.913 -1.308 RESID 29 (E): CB 29.093 29.093 28.732 0.361 RESID 29 (E): H 8.113 8.113 7.561 0.552 RESID 30 (S): N 114.882 114.882 115.401 -0.519 RESID 30 (S): HA 4.374 4.374 3.982 0.392 RESID 30 (S): CA 60.353 60.353 60.381 -0.028 RESID 30 (S): H 8.060 8.060 7.654 0.406 RESID 31 (V): N 122.098 122.098 120.452 1.646 RESID 31 (V): HA 4.017 4.017 3.645 0.372 RESID 31 (V): CA 64.627 64.627 66.427 -1.800 RESID 31 (V): CB 31.985 31.985 31.575 0.410 RESID 31 (V): H 8.127 8.127 8.322 -0.195 RESID 32 (E): N 120.280 120.280 119.016 1.264 RESID 32 (E): HA 4.318 4.318 4.039 0.279 RESID 32 (E): CA 57.887 57.887 58.775 -0.888 RESID 32 (E): CB 28.653 28.653 29.318 -0.665 RESID 32 (E): H 8.243 8.243 7.365 0.878 RESID 33 (A): N 121.715 121.715 122.149 -0.434 RESID 33 (A): HA 4.189 4.189 3.910 0.279 RESID 33 (A): CA 54.724 54.724 54.202 0.522 RESID 33 (A): CB 18.728 18.728 17.856 0.872 RESID 33 (A): H 8.218 8.218 7.332 0.886 RESID 34 (G): N 104.656 104.656 105.173 -0.517 RESID 34 (G): CA 47.074 47.074 45.823 1.251 RESID 34 (G): H 8.308 8.308 7.712 0.596 RESID 35 (R): N 119.958 119.958 120.880 -0.922 RESID 35 (R): HA 4.276 4.276 4.351 -0.075 RESID 35 (R): CA 58.025 58.025 56.115 1.910 RESID 35 (R): CB 30.289 30.289 29.484 0.805 RESID 35 (R): H 7.975 7.975 7.424 0.551 RESID 36 (L): N 118.931 118.931 121.245 -2.314 RESID 36 (L): HA 4.224 4.224 4.142 0.082 RESID 36 (L): CA 57.803 57.803 57.209 0.594 RESID 36 (L): CB 42.193 42.193 41.651 0.542 RESID 36 (L): H 7.958 7.958 8.297 -0.339 RESID 37 (I): N 118.087 118.087 119.358 -1.271 RESID 37 (I): HA 3.931 3.931 3.727 0.204 RESID 37 (I): CA 63.859 63.859 63.987 -0.128 RESID 37 (I): CB 38.039 38.039 37.609 0.430 RESID 37 (I): H 7.904 7.904 7.849 0.055 RESID 38 (E): N 120.989 120.989 119.401 1.588 RESID 38 (E): HA 4.231 4.231 4.026 0.205 RESID 38 (E): CA 58.445 58.445 59.299 -0.854 RESID 38 (E): CB 29.011 29.011 29.363 -0.351 RESID 38 (E): H 8.041 8.041 7.560 0.481 RESID 39 (L): N 120.111 120.111 119.438 0.673 RESID 39 (L): HA 4.271 4.271 4.108 0.163 RESID 39 (L): CA 57.411 57.411 57.123 0.288 RESID 39 (L): CB 42.295 42.295 41.664 0.631 RESID 39 (L): H 8.173 8.173 7.716 0.457 RESID 40 (S): N 113.806 113.806 112.116 1.690 RESID 40 (S): HA 4.312 4.312 4.276 0.036 RESID 40 (S): CA 60.406 60.406 59.865 0.541 RESID 40 (S): CB 63.646 63.646 63.651 -0.005 RESID 40 (S): H 8.031 8.031 7.578 0.453 RESID 41 (Q): N 120.139 120.139 120.942 -0.803 RESID 41 (Q): HA 4.396 4.396 4.152 0.244 RESID 41 (Q): CA 56.601 56.601 56.869 -0.268 RESID 41 (Q): CB 29.385 29.385 27.394 1.991 RESID 41 (Q): H 7.956 7.956 7.836 0.120 RESID 42 (E): N 119.728 119.728 122.531 -2.803 RESID 42 (E): HA 4.373 4.373 4.564 -0.191 RESID 42 (E): CA 57.089 57.089 56.364 0.725 RESID 42 (E): CB 29.355 29.355 29.670 -0.315 RESID 42 (E): H 8.114 8.114 8.184 -0.070 RESID 43 (G): N 108.655 108.655 109.279 -0.624 RESID 43 (G): CA 45.623 45.623 45.614 0.009 RESID 43 (G): H 8.325 8.325 8.706 -0.381 RESID 44 (G): N 107.872 107.872 107.199 0.673 RESID 44 (G): CA 45.487 45.487 44.965 0.522 RESID 44 (G): H 8.105 8.105 8.143 -0.038 RESID 48 (G): CA 45.395 45.395 43.807 1.588 RESID 49 (P): HA 4.469 4.469 4.416 0.053 RESID 49 (P): CA 65.430 65.430 64.257 1.173 RESID 49 (P): CB 32.321 32.321 32.124 0.196 RESID 50 (L): N 116.864 116.864 118.287 -1.423 RESID 50 (L): HA 4.202 4.202 4.389 -0.187 RESID 50 (L): CA 57.549 57.549 56.179 1.370 RESID 50 (L): CB 41.699 41.699 40.425 1.274 RESID 50 (L): H 8.336 8.336 7.885 0.451 RESID 51 (Y): N 118.433 118.433 120.581 -2.148 RESID 51 (Y): HA 4.165 4.165 4.174 -0.009 RESID 51 (Y): CA 61.034 61.034 60.940 0.095 RESID 51 (Y): CB 38.484 38.484 38.069 0.415 RESID 51 (Y): H 7.765 7.765 7.800 -0.035 RESID 52 (F): N 117.945 117.945 120.207 -2.262 RESID 52 (F): HA 4.260 4.260 3.478 0.782 RESID 52 (F): CA 61.251 61.251 61.206 0.045 RESID 52 (F): CB 39.319 39.319 39.029 0.290 RESID 52 (F): H 7.873 7.873 7.651 0.222 RESID 53 (V): N 117.468 117.468 118.439 -0.971 RESID 53 (V): HA 3.652 3.652 3.466 0.186 RESID 53 (V): CA 66.298 66.298 64.911 1.387 RESID 53 (V): CB 31.810 31.810 31.298 0.512 RESID 53 (V): H 7.864 7.864 7.600 0.264 RESID 54 (V): N 116.929 116.929 120.711 -3.782 RESID 54 (V): HA 3.702 3.702 3.744 -0.042 RESID 54 (V): CA 66.067 66.067 65.902 0.165 RESID 54 (V): CB 31.801 31.801 31.720 0.081 RESID 54 (V): H 7.958 7.958 7.877 0.081 RESID 55 (N): N 115.543 115.543 117.660 -2.117 RESID 55 (N): HA 4.630 4.630 4.573 0.057 RESID 55 (N): CA 55.460 55.460 55.509 -0.049 RESID 55 (N): CB 39.929 39.929 39.207 0.722 RESID 55 (N): H 7.823 7.823 7.961 -0.138 RESID 56 (V): N 116.125 116.125 119.765 -3.640 RESID 56 (V): HA 4.097 4.097 3.752 0.345 RESID 56 (V): CA 64.139 64.139 65.109 -0.970 RESID 56 (V): CB 32.003 32.003 31.824 0.179 RESID 56 (V): H 7.664 7.664 7.554 0.110 RESID 57 (I): N 116.872 116.872 118.592 -1.720 RESID 57 (I): HA 4.009 4.009 3.731 0.278 RESID 57 (I): CA 63.550 63.550 62.684 0.866 RESID 57 (I): CB 37.763 37.763 36.724 1.039 RESID 57 (I): H 7.587 7.587 7.698 -0.111 RESID 58 (E): N 118.190 118.190 120.709 -2.519 RESID 58 (E): HA 4.199 4.199 4.078 0.121 RESID 58 (E): CA 60.305 60.305 61.808 -1.503 RESID 58 (E): H 8.114 8.114 7.803 0.311 RESID 59 (P): HA 4.509 4.509 4.360 0.149 RESID 59 (P): CA 65.562 65.562 65.110 0.452 RESID 59 (P): CB 31.466 31.466 31.290 0.176 RESID 60 (C): N 115.035 115.035 117.858 -2.823 RESID 60 (C): HA 4.268 4.268 4.165 0.103 RESID 60 (C): CA 62.113 62.113 62.153 -0.040 RESID 60 (C): CB 26.990 26.990 27.093 -0.103 RESID 60 (C): H 7.913 7.913 7.521 0.392 RESID 61 (K): N 121.184 121.184 120.181 1.003 RESID 61 (K): HA 4.272 4.272 3.914 0.358 RESID 61 (K): CA 59.089 59.089 60.159 -1.070 RESID 61 (K): CB 32.428 32.428 32.060 0.368 RESID 61 (K): H 8.197 8.197 8.075 0.122 RESID 62 (K): N 118.253 118.253 117.045 1.208 RESID 62 (K): CA 57.844 57.844 59.079 -1.235 RESID 62 (K): CB 32.090 32.090 32.255 -0.166 RESID 62 (K): H 7.982 7.982 7.846 0.136 RESID 63 (F): N 118.763 118.763 117.865 0.898 RESID 63 (F): HA 4.255 4.255 4.439 -0.184 RESID 63 (F): CA 60.534 60.534 59.548 0.986 RESID 63 (F): CB 39.150 39.150 39.553 -0.403 RESID 63 (F): H 8.155 8.155 7.586 0.569 RESID 64 (S): N 114.881 114.881 115.552 -0.671 RESID 64 (S): HA 4.268 4.268 4.183 0.085 RESID 64 (S): CA 61.588 61.588 61.775 -0.187 RESID 64 (S): CB 63.175 63.175 62.962 0.213 RESID 64 (S): H 8.218 8.218 8.063 0.155 RESID 65 (E): N 120.937 120.937 120.006 0.931 RESID 65 (E): HA 4.284 4.284 4.126 0.158 RESID 65 (E): CA 58.211 58.211 58.782 -0.571 RESID 65 (E): CB 28.962 28.962 29.618 -0.656 RESID 65 (E): H 8.067 8.067 7.712 0.355 RESID 66 (L): N 118.904 118.904 119.273 -0.369 RESID 66 (L): HA 4.263 4.263 4.051 0.212 RESID 66 (L): CA 57.222 57.222 57.202 0.020 RESID 66 (L): CB 42.325 42.325 41.252 1.073 RESID 66 (L): H 8.003 8.003 7.569 0.434 RESID 67 (T): N 108.190 108.190 110.704 -2.514 RESID 67 (T): HA 4.043 4.043 4.248 -0.205 RESID 67 (T): CA 64.579 64.579 65.668 -1.089 RESID 67 (T): CB 69.410 69.410 68.671 0.739 RESID 67 (T): H 7.783 7.783 7.802 -0.019 RESID 68 (G): N 108.141 108.141 108.536 -0.395 RESID 68 (G): CA 46.244 46.244 45.379 0.865 RESID 68 (G): H 7.964 7.964 7.638 0.326 RESID 69 (L): N 120.124 120.124 121.094 -0.970 RESID 69 (L): HA 4.352 4.352 4.599 -0.247 RESID 69 (L): CA 56.486 56.486 55.810 0.676 RESID 69 (L): CB 42.374 42.374 42.612 -0.238 RESID 69 (L): H 7.749 7.749 7.662 0.087 RESID 70 (V): N 115.546 115.546 117.694 -2.148 RESID 70 (V): HA 3.935 3.935 3.914 0.021 RESID 70 (V): CA 63.630 63.630 64.977 -1.347 RESID 70 (V): CB 32.264 32.264 32.501 -0.237 RESID 70 (V): H 7.607 7.607 7.586 0.021 RESID 71 (F): N 119.035 119.035 116.543 2.492 RESID 71 (F): HA 4.558 4.558 4.556 0.002 RESID 71 (F): CA 58.547 58.547 59.118 -0.571 RESID 71 (F): CB 39.300 39.300 39.642 -0.342 RESID 71 (F): H 7.618 7.618 8.015 -0.397 RESID 72 (Y): N 118.365 118.365 117.549 0.816 RESID 72 (Y): HA 4.579 4.579 4.632 -0.053 RESID 72 (Y): CA 58.097 58.097 58.986 -0.889 RESID 72 (Y): CB 39.244 39.244 40.943 -1.698 RESID 72 (Y): H 7.740 7.740 7.913 -0.173 RESID 73 (L): N 121.184 121.184 122.649 -1.465 RESID 73 (L): HA 4.575 4.575 4.749 -0.174 RESID 73 (L): CA 53.549 53.549 52.243 1.306 RESID 73 (L): CB 42.081 42.081 42.151 -0.070 RESID 73 (L): H 7.713 7.713 8.029 -0.316 RESID 74 (P): HA 4.638 4.638 4.583 0.055 RESID 74 (P): CA 63.204 63.204 62.842 0.362 RESID 74 (P): CB 31.681 31.681 32.231 -0.550 RESID 75 (T): N 113.231 113.231 115.628 -2.397 RESID 75 (T): HA 4.339 4.339 4.452 -0.113 RESID 75 (T): CA 62.684 62.684 63.051 -0.367 RESID 75 (T): H 8.217 8.217 8.213 0.004 RESID 76 (D): N 120.892 120.892 117.671 3.221 RESID 76 (D): HA 4.790 4.790 4.663 0.127 RESID 76 (D): CA 54.239 54.239 53.618 0.620 RESID 76 (D): CB 40.315 40.315 42.057 -1.742 RESID 76 (D): H 8.406 8.406 7.641 0.765 RESID 77 (S): N 115.861 115.861 114.437 1.424 RESID 77 (S): HA 4.345 4.345 4.359 -0.014 RESID 77 (S): CA 60.528 60.528 59.489 1.038 RESID 77 (S): CB 63.812 63.812 63.869 -0.057 RESID 77 (S): H 8.238 8.238 8.479 -0.241 RESID 78 (G): N 110.440 110.440 106.812 3.628 RESID 78 (G): CA 46.653 46.653 44.973 1.680 RESID 78 (G): H 8.570 8.570 7.820 0.750 RESID 79 (E): N 121.242 121.242 121.917 -0.675 RESID 79 (E): HA 4.320 4.320 4.086 0.234 RESID 79 (E): CA 58.018 58.018 59.370 -1.352 RESID 79 (E): CB 29.082 29.082 29.865 -0.783 RESID 79 (E): H 8.237 8.237 8.533 -0.296 RESID 80 (K): N 119.708 119.708 118.833 0.875 RESID 80 (K): HA 4.319 4.319 4.061 0.258 RESID 80 (K): CA 57.881 57.881 59.090 -1.209 RESID 80 (K): CB 32.746 32.746 31.684 1.062 RESID 80 (K): H 8.252 8.252 8.679 -0.427 RESID 81 (M): N 119.849 119.849 117.338 2.511 RESID 81 (M): HA 4.367 4.367 4.280 0.087 RESID 81 (M): CA 57.845 57.845 59.119 -1.274 RESID 81 (M): CB 32.658 32.658 32.185 0.473 RESID 81 (M): H 8.419 8.419 7.943 0.476 RESID 82 (T): N 114.947 114.947 115.359 -0.412 RESID 82 (T): HA 4.132 4.132 3.967 0.165 RESID 82 (T): CA 65.377 65.377 66.218 -0.841 RESID 82 (T): CB 69.035 69.035 68.622 0.413 RESID 82 (T): H 8.115 8.115 8.205 -0.090 RESID 83 (E): N 121.416 121.416 119.276 2.140 RESID 83 (E): HA 4.373 4.373 4.246 0.127 RESID 83 (E): CA 58.064 58.064 58.371 -0.307 RESID 83 (E): CB 28.942 28.942 29.746 -0.804 RESID 83 (E): H 8.336 8.336 8.327 0.009 RESID 84 (S): N 115.783 115.783 114.258 1.525 RESID 84 (S): HA 4.278 4.278 4.398 -0.120 RESID 84 (S): CA 61.685 61.685 60.084 1.601 RESID 84 (S): H 8.191 8.191 7.824 0.367 RESID 85 (K): N 121.318 121.318 123.357 -2.039 RESID 85 (K): HA 4.085 4.085 4.186 -0.101 RESID 85 (K): CA 59.788 59.788 59.349 0.439 RESID 85 (K): CB 32.430 32.430 32.428 0.002 RESID 85 (K): H 8.113 8.113 8.049 0.064 RESID 86 (S): N 115.042 115.042 113.402 1.640 RESID 86 (S): HA 4.389 4.389 4.339 0.050 RESID 86 (S): CA 61.437 61.437 60.893 0.544 RESID 86 (S): CB 63.116 63.116 63.005 0.111 RESID 86 (S): H 8.066 8.066 7.858 0.208 RESID 87 (V): N 122.920 122.920 120.931 1.989 RESID 87 (V): HA 4.380 4.380 3.943 0.437 RESID 87 (V): CA 66.123 66.123 65.219 0.904 RESID 87 (V): CB 31.379 31.379 31.935 -0.556 RESID 87 (V): H 8.103 8.103 7.627 0.476 RESID 88 (L): N 119.501 119.501 120.886 -1.385 RESID 88 (L): HA 4.122 4.122 4.036 0.086 RESID 88 (L): CA 57.906 57.906 58.098 -0.192 RESID 88 (L): CB 41.944 41.944 41.255 0.689 RESID 88 (L): H 8.146 8.146 7.542 0.604 RESID 89 (K): N 120.285 120.285 118.169 2.116 RESID 89 (K): HA 4.095 4.095 4.126 -0.031 RESID 89 (K): CA 59.887 59.887 59.038 0.848 RESID 89 (K): CB 32.226 32.226 32.397 -0.171 RESID 89 (K): H 8.245 8.245 7.647 0.598 RESID 90 (S): N 115.131 115.131 113.985 1.146 RESID 90 (S): HA 4.362 4.362 4.338 0.024 RESID 90 (S): CA 61.815 61.815 60.185 1.630 RESID 90 (S): H 8.037 8.037 7.587 0.450 RESID 91 (L): N 120.855 120.855 122.243 -1.388 RESID 91 (L): HA 4.148 4.148 4.236 -0.088 RESID 91 (L): CA 58.413 58.413 57.428 0.985 RESID 91 (L): CB 42.175 42.175 41.776 0.399 RESID 91 (L): H 8.445 8.445 7.831 0.614 RESID 92 (T): N 112.933 112.933 115.304 -2.371 RESID 92 (T): HA 3.904 3.904 3.863 0.041 RESID 92 (T): CA 67.390 67.390 66.789 0.601 RESID 92 (T): CB 69.367 69.367 68.198 1.169 RESID 92 (T): H 8.383 8.383 7.638 0.745 RESID 93 (E): N 120.387 120.387 120.586 -0.199 RESID 93 (E): CA 59.487 59.487 59.474 0.013 RESID 93 (E): CB 29.145 29.145 29.509 -0.364 RESID 93 (E): H 7.971 7.971 8.370 -0.399 RESID 94 (K): N 118.470 118.470 117.403 1.067 RESID 94 (K): HA 4.166 4.166 4.188 -0.022 RESID 94 (K): CA 59.046 59.046 57.975 1.071 RESID 94 (K): CB 32.347 32.347 32.638 -0.291 RESID 94 (K): H 7.804 7.804 7.916 -0.112 RESID 95 (L): N 118.397 118.397 118.938 -0.541 RESID 95 (L): HA 4.159 4.159 4.209 -0.050 RESID 95 (L): CA 57.877 57.877 56.941 0.936 RESID 95 (L): CB 41.949 41.949 42.176 -0.227 RESID 95 (L): H 8.256 8.256 7.760 0.496 RESID 96 (K): N 117.747 117.747 119.332 -1.585 RESID 96 (K): HA 3.940 3.940 3.996 -0.056 RESID 96 (K): CA 60.282 60.282 59.741 0.541 RESID 96 (K): CB 32.349 32.349 32.118 0.231 RESID 96 (K): H 8.105 8.105 8.702 -0.597 RESID 97 (K): N 116.451 116.451 119.743 -3.292 RESID 97 (K): HA 4.167 4.167 4.173 -0.006 RESID 97 (K): CA 58.543 58.543 57.589 0.954 RESID 97 (K): CB 32.151 32.151 32.144 0.007 RESID 97 (K): H 7.520 7.520 7.607 -0.087 RESID 98 (I): N 117.587 117.587 122.152 -4.565 RESID 98 (I): HA 3.930 3.930 3.744 0.186 RESID 98 (I): CA 64.299 64.299 63.845 0.454 RESID 98 (I): CB 37.749 37.749 38.056 -0.307 RESID 98 (I): H 7.782 7.782 7.650 0.132 RESID 99 (V): N 116.989 116.989 118.293 -1.304 RESID 99 (V): HA 3.825 3.825 3.636 0.189 RESID 99 (V): CA 65.963 65.963 65.116 0.847 RESID 99 (V): CB 31.482 31.482 31.481 0.001 RESID 99 (V): H 7.917 7.917 7.367 0.550 RESID 100 (E): N 116.782 116.782 118.676 -1.894 RESID 100 (E): HA 4.213 4.213 4.261 -0.048 RESID 100 (E): CA 57.974 57.974 57.769 0.205 RESID 100 (E): CB 28.923 28.923 30.143 -1.220 RESID 100 (E): H 7.702 7.702 7.991 -0.289 RESID 101 (L): N 118.218 118.218 120.324 -2.106 RESID 101 (L): HA 4.155 4.155 4.319 -0.164 RESID 101 (L): CA 55.736 55.736 56.907 -1.171 RESID 101 (L): CB 43.039 43.039 43.464 -0.425 RESID 101 (L): H 7.751 7.751 7.696 0.055 RESID 102 (I): N 119.412 119.412 115.487 3.925 RESID 102 (I): HA 3.727 3.727 4.435 -0.708 RESID 102 (I): CA 61.809 61.809 58.907 2.902 RESID 102 (I): H 7.559 7.559 7.800 -0.241 RESID 103 (P): HA 4.587 4.587 4.576 0.011 RESID 103 (P): CA 64.289 64.289 62.849 1.440 RESID 103 (P): CB 31.886 31.886 30.414 1.472 RESID 104 (S): N 112.794 112.794 119.104 -6.310 RESID 104 (S): HA 4.571 4.571 4.401 0.170 RESID 104 (S): CA 59.286 59.286 60.701 -1.415 RESID 104 (S): CB 63.849 63.849 64.002 -0.153 RESID 104 (S): H 8.100 8.100 8.510 -0.410 RESID 105 (T): N 114.655 114.655 108.587 6.068 RESID 105 (T): HA 4.318 4.318 4.518 -0.200 RESID 105 (T): CA 64.056 64.056 61.298 2.758 RESID 105 (T): CB 69.861 69.861 70.577 -0.716 RESID 105 (T): H 8.186 8.186 7.873 0.313 RESID 106 (S): N 116.165 116.165 114.403 1.762 RESID 106 (S): HA 4.344 4.344 4.667 -0.323 RESID 106 (S): CA 60.864 60.864 58.014 2.849 RESID 106 (S): CB 63.462 63.462 63.152 0.310 RESID 106 (S): H 8.200 8.200 8.420 -0.220 RESID 107 (S): N 116.732 116.732 115.873 0.859 RESID 107 (S): HA 4.413 4.413 4.412 0.001 RESID 107 (S): CA 60.051 60.051 60.016 0.035 RESID 107 (S): CB 63.921 63.921 63.227 0.694 RESID 107 (S): H 8.114 8.114 7.985 0.129 RESID 108 (A): N 122.523 122.523 123.776 -1.253 RESID 108 (A): HA 4.434 4.434 4.326 0.108 RESID 108 (A): CA 53.482 53.482 54.286 -0.804 RESID 108 (A): CB 19.331 19.331 18.233 1.097 RESID 108 (A): H 8.022 8.022 8.277 -0.255 RESID 109 (V): N 117.146 117.146 120.632 -3.486 RESID 109 (V): HA 3.788 3.788 3.762 0.026 RESID 109 (V): CA 66.835 66.835 68.053 -1.218 RESID 109 (V): H 7.829 7.829 8.236 -0.407 RESID 110 (P): HA 4.480 4.480 4.284 0.196 RESID 110 (P): CA 65.445 65.445 65.739 -0.294 RESID 110 (P): CB 31.379 31.379 31.268 0.111 RESID 111 (L): N 117.393 117.393 119.130 -1.737 RESID 111 (L): HA 4.213 4.213 3.873 0.340 RESID 111 (L): CA 57.782 57.782 57.809 -0.026 RESID 111 (L): CB 42.448 42.448 41.721 0.727 RESID 111 (L): H 7.538 7.538 7.071 0.467 RESID 112 (I): N 117.001 117.001 118.267 -1.266 RESID 112 (I): HA 4.001 4.001 4.050 -0.049 RESID 112 (I): CA 64.626 64.626 63.869 0.757 RESID 112 (I): H 8.118 8.118 8.492 -0.374 RESID 113 (G): N 106.840 106.840 107.815 -0.975 RESID 113 (G): CA 47.772 47.772 46.811 0.961 RESID 113 (G): H 8.409 8.409 7.817 0.592 RESID 114 (K): N 120.736 120.736 122.166 -1.430 RESID 114 (K): HA 4.120 4.120 4.005 0.115 RESID 114 (K): CA 59.138 59.138 58.979 0.159 RESID 114 (K): H 7.847 7.847 7.485 0.362 RESID 115 (Y): N 117.055 117.055 116.783 0.272 RESID 115 (Y): HA 4.272 4.272 4.519 -0.247 RESID 115 (Y): CA 60.430 60.430 59.251 1.179 RESID 115 (Y): H 7.891 7.891 7.157 0.734 RESID 116 (M): H 8.170 8.170 7.553 0.617 RESID 117 (L): N 117.768 117.768 119.422 -1.654 RESID 117 (L): HA 3.909 3.909 4.108 -0.199 RESID 117 (L): CA 58.594 58.594 57.188 1.406 RESID 117 (L): CB 41.336 41.336 42.109 -0.773 RESID 117 (L): H 7.781 7.781 7.806 -0.025 RESID 118 (F): N 118.204 118.204 118.643 -0.439 RESID 118 (F): HA 4.428 4.428 4.158 0.270 RESID 118 (F): CA 60.735 60.735 62.151 -1.416 RESID 118 (F): H 8.024 8.024 7.865 0.159 RESID 119 (T): N 114.941 114.941 110.486 4.455 RESID 119 (T): HA 3.972 3.972 4.249 -0.277 RESID 119 (T): CA 67.518 67.518 64.982 2.536 RESID 119 (T): CB 69.194 69.194 68.999 0.195 RESID 119 (T): H 8.171 8.171 7.734 0.436 RESID 120 (K): N 121.758 121.758 121.936 -0.178 RESID 120 (K): HA 3.980 3.980 4.017 -0.037 RESID 120 (K): CA 60.810 60.810 59.247 1.563 RESID 120 (K): CB 32.515 32.515 32.298 0.217 RESID 120 (K): H 8.359 8.359 7.409 0.950 RESID 121 (E): N 117.504 117.504 118.391 -0.887 RESID 121 (E): HA 4.214 4.214 4.104 0.110 RESID 121 (E): CA 59.240 59.240 58.529 0.711 RESID 121 (E): CB 28.383 28.383 29.651 -1.268 RESID 121 (E): H 8.222 8.222 8.032 0.190 RESID 122 (F): N 121.586 121.586 120.393 1.193 RESID 122 (F): HA 4.294 4.294 4.325 -0.031 RESID 122 (F): CA 61.574 61.574 60.968 0.606 RESID 122 (F): CB 39.359 39.359 39.280 0.079 RESID 122 (F): H 8.562 8.562 7.559 1.003 RESID 123 (V): N 121.558 121.558 120.175 1.383 RESID 123 (V): HA 3.516 3.516 3.705 -0.189 RESID 123 (V): CA 67.608 67.608 66.094 1.514 RESID 123 (V): CB 31.461 31.461 31.408 0.053 RESID 123 (V): H 8.784 8.784 7.605 1.179 RESID 124 (E): N 118.314 118.314 119.732 -1.418 RESID 124 (E): HA 4.042 4.042 4.148 -0.106 RESID 124 (E): CA 60.207 60.207 58.470 1.737 RESID 124 (E): CB 28.425 28.425 28.794 -0.369 RESID 124 (E): H 8.564 8.564 7.708 0.856 RESID 125 (S): N 114.779 114.779 116.076 -1.297 RESID 125 (S): HA 4.265 4.265 4.156 0.109 RESID 125 (S): CA 62.342 62.342 61.786 0.556 RESID 125 (S): CB 63.162 63.162 62.747 0.415 RESID 125 (S): H 8.348 8.348 8.379 -0.031 RESID 126 (S): N 118.464 118.464 117.911 0.553 RESID 126 (S): HA 4.069 4.069 4.409 -0.340 RESID 126 (S): CA 62.846 62.846 62.008 0.839 RESID 126 (S): H 8.144 8.144 7.916 0.228 RESID 127 (I): N 124.705 124.705 118.065 6.640 RESID 127 (I): HA 3.681 3.681 4.182 -0.501 RESID 127 (I): CA 65.641 65.641 63.279 2.362 RESID 127 (I): CB 38.034 38.034 37.600 0.434 RESID 127 (I): H 8.280 8.280 7.451 0.829 RESID 128 (K): N 119.907 119.907 121.232 -1.325 RESID 128 (K): CA 59.885 59.885 59.547 0.338 RESID 128 (K): CB 32.248 32.248 32.665 -0.417 RESID 128 (K): H 7.741 7.741 7.626 0.115 RESID 129 (I): N 118.807 118.807 117.452 1.355 RESID 129 (I): HA 4.107 4.107 3.908 0.200 RESID 129 (I): CA 64.392 64.392 64.879 -0.488 RESID 129 (I): CB 38.050 38.050 38.587 -0.537 RESID 129 (I): H 8.215 8.215 8.203 0.012 RESID 130 (T): N 117.328 117.328 112.939 4.389 RESID 130 (T): HA 3.921 3.921 3.959 -0.038 RESID 130 (T): CA 68.210 68.210 65.995 2.215 RESID 130 (T): H 7.988 7.988 7.996 -0.008 RESID 131 (E): N 118.968 118.968 121.119 -2.151 RESID 131 (E): HA 3.978 3.978 4.116 -0.138 RESID 131 (E): CA 59.600 59.600 58.921 0.679 RESID 131 (E): H 8.439 8.439 7.869 0.570 RESID 132 (E): N 118.712 118.712 118.883 -0.171 RESID 132 (E): HA 4.226 4.226 4.255 -0.029 RESID 132 (E): CA 59.267 59.267 58.060 1.207 RESID 132 (E): CB 28.619 28.619 29.993 -1.374 RESID 132 (E): H 7.987 7.987 7.798 0.189 RESID 133 (V): N 120.060 120.060 120.818 -0.758 RESID 133 (V): HA 3.867 3.867 3.740 0.127 RESID 133 (V): CA 66.330 66.330 65.686 0.644 RESID 133 (V): CB 32.156 32.156 31.999 0.157 RESID 133 (V): H 8.341 8.341 7.726 0.615 RESID 134 (I): N 119.699 119.699 116.993 2.706 RESID 134 (I): HA 3.860 3.860 3.818 0.042 RESID 134 (I): CA 65.184 65.184 63.817 1.367 RESID 134 (I): CB 37.902 37.902 37.241 0.661 RESID 134 (I): H 8.331 8.331 7.422 0.909 RESID 135 (N): N 117.396 117.396 117.909 -0.513 RESID 135 (N): HA 4.675 4.675 4.407 0.268 RESID 135 (N): CA 55.505 55.505 56.145 -0.640 RESID 135 (N): CB 39.127 39.127 38.349 0.778 RESID 135 (N): H 8.318 8.318 8.161 0.157 RESID 136 (T): N 111.419 111.419 113.638 -2.219 RESID 136 (T): HA 4.308 4.308 4.305 0.003 RESID 136 (T): CA 63.872 63.872 66.135 -2.263 RESID 136 (T): CB 69.779 69.779 69.411 0.368 RESID 136 (T): H 8.006 8.006 7.948 0.058 RESID 137 (H): N 118.612 118.612 120.785 -2.173 RESID 137 (H): HA 4.703 4.703 4.394 0.309 RESID 137 (H): CA 56.460 56.460 58.149 -1.689 RESID 137 (H): CB 28.712 28.712 30.075 -1.363 RESID 137 (H): H 8.013 8.013 7.770 0.243 RESID 138 (H): N 118.709 118.709 117.493 1.216 RESID 138 (H): HA 4.826 4.826 4.126 0.700 RESID 138 (H): CA 55.514 55.514 58.671 -3.157 RESID 138 (H): CB 29.246 29.246 30.587 -1.341 RESID 138 (H): H 8.169 8.169 8.127 0.042 RESID 139 (R): N 123.025 123.025 119.517 3.508 RESID 139 (R): HA 4.566 4.566 3.990 0.576 RESID 139 (R): CA 56.394 56.394 59.042 -2.648 RESID 139 (R): CB 31.021 31.021 30.831 0.190 RESID 139 (R): H 8.419 8.419 7.817 0.602 N HA C CA CB H RESID 9 (A): 0.914 -0.022 ----- 0.606 -0.451 0.319 RESID 10 (M): 0.896 0.250 ----- -0.699 -0.555 0.594 RESID 11 (V): 2.902 0.223 ----- 1.468 0.173 0.574 RESID 12 (I): 0.445 -0.015 ----- 1.497 -0.936 -0.089 RESID 13 (D): -0.574 -0.193 ----- 1.482 -1.494 0.448 RESID 14 (H): -0.373 -0.030 ----- 1.964 -1.066 -0.146 RESID 15 (I): 1.102 -0.295 ----- 3.649 0.627 0.801 RESID 16 (L): -3.820 0.949 ----- 0.078 ----- 0.581 RESID 17 (K): 1.335 0.071 ----- 1.067 0.782 -0.159 RESID 18 (C): -1.796 0.026 ----- 0.634 -0.855 -0.010 RESID 19 (V): -1.181 -0.226 ----- 1.600 -0.275 0.755 RESID 20 (F): 0.652 -0.007 ----- 1.065 -0.327 0.096 RESID 21 (D): -1.622 -0.068 ----- 0.285 -0.806 0.870 RESID 22 (K): -1.395 0.185 ----- -0.553 0.028 0.192 RESID 23 (I): -0.218 0.331 ----- 0.821 ----- 0.834 RESID 24 (C): 1.353 -0.141 ----- 1.954 -0.592 0.305 RESID 25 (K): -1.747 ----- ----- -0.242 -0.250 0.244 RESID 26 (I): -0.061 0.295 ----- 0.832 -0.143 -0.267 RESID 27 (G): 2.195 ----- ----- -0.528 ----- 0.862 RESID 28 (T): -3.963 0.027 ----- -1.479 1.214 0.381 RESID 29 (E): -0.021 ----- ----- -1.308 0.361 0.552 RESID 30 (S): -0.519 0.392 ----- -0.028 ----- 0.406 RESID 31 (V): 1.646 0.372 ----- -1.800 0.410 -0.195 RESID 32 (E): 1.264 0.279 ----- -0.888 -0.665 0.878 RESID 33 (A): -0.434 0.279 ----- 0.522 0.872 0.886 RESID 34 (G): -0.517 ----- ----- 1.251 ----- 0.596 RESID 35 (R): -0.922 -0.075 ----- 1.910 0.805 0.551 RESID 36 (L): -2.314 0.082 ----- 0.594 0.542 -0.339 RESID 37 (I): -1.271 0.204 ----- -0.128 0.430 0.055 RESID 38 (E): 1.588 0.205 ----- -0.854 -0.351 0.481 RESID 39 (L): 0.673 0.163 ----- 0.288 0.631 0.457 RESID 40 (S): 1.690 0.036 ----- 0.541 -0.005 0.453 RESID 41 (Q): -0.803 0.244 ----- -0.268 1.991 0.120 RESID 42 (E): -2.803 -0.191 ----- 0.725 -0.315 -0.070 RESID 43 (G): -0.624 ----- ----- 0.009 ----- -0.381 RESID 44 (G): 0.673 ----- ----- 0.522 ----- -0.038 RESID 48 (G): ----- ----- ----- 1.588 ----- ----- RESID 49 (P): ----- 0.053 ----- 1.173 0.196 ----- RESID 50 (L): -1.423 -0.187 ----- 1.370 1.274 0.451 RESID 51 (Y): -2.148 -0.009 ----- 0.095 0.415 -0.035 RESID 52 (F): -2.262 0.782 ----- 0.045 0.290 0.222 RESID 53 (V): -0.971 0.186 ----- 1.387 0.512 0.264 RESID 54 (V): -3.782 -0.042 ----- 0.165 0.081 0.081 RESID 55 (N): -2.117 0.057 ----- -0.049 0.722 -0.138 RESID 56 (V): -3.640 0.345 ----- -0.970 0.179 0.110 RESID 57 (I): -1.720 0.278 ----- 0.866 1.039 -0.111 RESID 58 (E): -2.519 0.121 ----- -1.503 ----- 0.311 RESID 59 (P): ----- 0.149 ----- 0.452 0.176 ----- RESID 60 (C): -2.823 0.103 ----- -0.040 -0.103 0.392 RESID 61 (K): 1.003 0.358 ----- -1.070 0.368 0.122 RESID 62 (K): 1.208 ----- ----- -1.235 -0.166 0.136 RESID 63 (F): 0.898 -0.184 ----- 0.986 -0.403 0.569 RESID 64 (S): -0.671 0.085 ----- -0.187 0.213 0.155 RESID 65 (E): 0.931 0.158 ----- -0.571 -0.656 0.355 RESID 66 (L): -0.369 0.212 ----- 0.020 1.073 0.434 RESID 67 (T): -2.514 -0.205 ----- -1.089 0.739 -0.019 RESID 68 (G): -0.395 ----- ----- 0.865 ----- 0.326 RESID 69 (L): -0.970 -0.247 ----- 0.676 -0.238 0.087 RESID 70 (V): -2.148 0.021 ----- -1.347 -0.237 0.021 RESID 71 (F): 2.492 0.002 ----- -0.571 -0.342 -0.397 RESID 72 (Y): 0.816 -0.053 ----- -0.889 -1.698 -0.173 RESID 73 (L): -1.465 -0.174 ----- 1.306 -0.070 -0.316 RESID 74 (P): ----- 0.055 ----- 0.362 -0.550 ----- RESID 75 (T): -2.397 -0.113 ----- -0.367 ----- 0.004 RESID 76 (D): 3.221 0.127 ----- 0.620 -1.742 0.765 RESID 77 (S): 1.424 -0.014 ----- 1.038 -0.057 -0.241 RESID 78 (G): 3.628 ----- ----- 1.680 ----- 0.750 RESID 79 (E): -0.675 0.234 ----- -1.352 -0.783 -0.296 RESID 80 (K): 0.875 0.258 ----- -1.209 1.062 -0.427 RESID 81 (M): 2.511 0.087 ----- -1.274 0.473 0.476 RESID 82 (T): -0.412 0.165 ----- -0.841 0.413 -0.090 RESID 83 (E): 2.140 0.127 ----- -0.307 -0.804 0.009 RESID 84 (S): 1.525 -0.120 ----- 1.601 ----- 0.367 RESID 85 (K): -2.039 -0.101 ----- 0.439 0.002 0.064 RESID 86 (S): 1.640 0.050 ----- 0.544 0.111 0.208 RESID 87 (V): 1.989 0.437 ----- 0.904 -0.556 0.476 RESID 88 (L): -1.385 0.086 ----- -0.192 0.689 0.604 RESID 89 (K): 2.116 -0.031 ----- 0.848 -0.171 0.598 RESID 90 (S): 1.146 0.024 ----- 1.630 ----- 0.450 RESID 91 (L): -1.388 -0.088 ----- 0.985 0.399 0.614 RESID 92 (T): -2.371 0.041 ----- 0.601 1.169 0.745 RESID 93 (E): -0.199 ----- ----- 0.013 -0.364 -0.399 RESID 94 (K): 1.067 -0.022 ----- 1.071 -0.291 -0.112 RESID 95 (L): -0.541 -0.050 ----- 0.936 -0.227 0.496 RESID 96 (K): -1.585 -0.056 ----- 0.541 0.231 -0.597 RESID 97 (K): -3.292 -0.006 ----- 0.954 0.007 -0.087 RESID 98 (I): -4.565 0.186 ----- 0.454 -0.307 0.132 RESID 99 (V): -1.304 0.189 ----- 0.847 0.001 0.550 RESID 100 (E): -1.894 -0.048 ----- 0.205 -1.220 -0.289 RESID 101 (L): -2.106 -0.164 ----- -1.171 -0.425 0.055 RESID 102 (I): 3.925 -0.708 ----- 2.902 ----- -0.241 RESID 103 (P): ----- 0.011 ----- 1.440 1.472 ----- RESID 104 (S): -6.310 0.170 ----- -1.415 -0.153 -0.410 RESID 105 (T): 6.068 -0.200 ----- 2.758 -0.716 0.313 RESID 106 (S): 1.762 -0.323 ----- 2.849 0.310 -0.220 RESID 107 (S): 0.859 0.001 ----- 0.035 0.694 0.129 RESID 108 (A): -1.253 0.108 ----- -0.804 1.097 -0.255 RESID 109 (V): -3.486 0.026 ----- -1.218 ----- -0.407 RESID 110 (P): ----- 0.196 ----- -0.294 0.111 ----- RESID 111 (L): -1.737 0.340 ----- -0.026 0.727 0.467 RESID 112 (I): -1.266 -0.049 ----- 0.757 ----- -0.374 RESID 113 (G): -0.975 ----- ----- 0.961 ----- 0.592 RESID 114 (K): -1.430 0.115 ----- 0.159 ----- 0.362 RESID 115 (Y): 0.272 -0.247 ----- 1.179 ----- 0.734 RESID 116 (M): ----- ----- ----- ----- ----- 0.617 RESID 117 (L): -1.654 -0.199 ----- 1.406 -0.773 -0.025 RESID 118 (F): -0.439 0.270 ----- -1.416 ----- 0.159 RESID 119 (T): 4.455 -0.277 ----- 2.536 0.195 0.436 RESID 120 (K): -0.178 -0.037 ----- 1.563 0.217 0.950 RESID 121 (E): -0.887 0.110 ----- 0.711 -1.268 0.190 RESID 122 (F): 1.193 -0.031 ----- 0.606 0.079 1.003 RESID 123 (V): 1.383 -0.189 ----- 1.514 0.053 1.179 RESID 124 (E): -1.418 -0.106 ----- 1.737 -0.369 0.856 RESID 125 (S): -1.297 0.109 ----- 0.556 0.415 -0.031 RESID 126 (S): 0.553 -0.340 ----- 0.839 ----- 0.228 RESID 127 (I): 6.640 -0.501 ----- 2.362 0.434 0.829 RESID 128 (K): -1.325 ----- ----- 0.338 -0.417 0.115 RESID 129 (I): 1.355 0.200 ----- -0.488 -0.537 0.012 RESID 130 (T): 4.389 -0.038 ----- 2.215 ----- -0.008 RESID 131 (E): -2.151 -0.138 ----- 0.679 ----- 0.570 RESID 132 (E): -0.171 -0.029 ----- 1.207 -1.374 0.189 RESID 133 (V): -0.758 0.127 ----- 0.644 0.157 0.615 RESID 134 (I): 2.706 0.042 ----- 1.367 0.661 0.909 RESID 135 (N): -0.513 0.268 ----- -0.640 0.778 0.157 RESID 136 (T): -2.219 0.003 ----- -2.263 0.368 0.058 RESID 137 (H): -2.173 0.309 ----- -1.689 -1.363 0.243 RESID 138 (H): 1.216 0.700 ----- -3.157 -1.341 0.042 RESID 139 (R): 3.508 0.576 ----- -2.648 0.190 0.602 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 121 Average Difference: 0.219 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 131 Average Difference: -0.079 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 128 Average Difference: -0.348 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 0.704 ppm Count: 104 Average Difference: 0.000 +/- 0.708 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 123 Average Difference: -0.247 +/- 0.384 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.796 -0.058 RESID 8 (H): CA 55.776 55.776 55.379 0.397 RESID 8 (H): CB 29.344 29.344 29.761 -0.417 RESID 8 (H): H 8.686 8.686 7.781 0.905 RESID 9 (A): N 124.079 124.079 127.020 -2.941 RESID 9 (A): HA 4.387 4.387 4.346 0.041 RESID 9 (A): CA 53.287 53.287 53.031 0.256 RESID 9 (A): CB 19.175 19.175 20.652 -1.477 RESID 9 (A): H 8.457 8.457 8.473 -0.016 RESID 10 (M): N 120.430 120.430 118.728 1.702 RESID 10 (M): HA 4.390 4.390 4.268 0.122 RESID 10 (M): CA 57.753 57.753 57.939 -0.186 RESID 10 (M): CB 32.355 32.355 32.426 -0.071 RESID 10 (M): H 8.545 8.545 8.181 0.364 RESID 11 (V): N 119.159 119.159 116.639 2.520 RESID 11 (V): HA 4.016 4.016 4.019 -0.003 RESID 11 (V): CA 65.271 65.271 63.242 2.029 RESID 11 (V): CB 31.611 31.611 30.640 0.971 RESID 11 (V): H 8.339 8.339 7.916 0.423 RESID 12 (I): N 119.461 119.461 120.132 -0.671 RESID 12 (I): HA 3.953 3.953 4.006 -0.053 RESID 12 (I): CA 64.334 64.334 63.747 0.587 RESID 12 (I): CB 37.496 37.496 38.115 -0.619 RESID 12 (I): H 7.705 7.705 7.856 -0.151 RESID 13 (D): N 119.460 119.460 119.472 -0.012 RESID 13 (D): HA 4.384 4.384 4.327 0.057 RESID 13 (D): CA 57.524 57.524 55.970 1.554 RESID 13 (D): CB 39.412 39.412 40.797 -1.385 RESID 13 (D): H 8.172 8.172 7.721 0.451 RESID 14 (H): N 116.421 116.421 118.402 -1.981 RESID 14 (H): HA 4.540 4.540 4.480 0.060 RESID 14 (H): CA 58.748 58.748 58.783 -0.035 RESID 14 (H): CB 28.652 28.652 30.400 -1.748 RESID 14 (H): H 8.138 8.138 7.643 0.495 RESID 15 (I): N 119.970 119.970 119.870 0.100 RESID 15 (I): HA 3.808 3.808 3.777 0.031 RESID 15 (I): CA 65.404 65.404 64.633 0.771 RESID 15 (I): CB 37.787 37.787 37.781 0.006 RESID 15 (I): H 8.224 8.224 7.674 0.550 RESID 16 (L): N 118.635 118.635 122.034 -3.399 RESID 16 (L): HA 3.992 3.992 3.187 0.805 RESID 16 (L): CA 58.786 58.786 58.679 0.107 RESID 16 (L): H 8.480 8.480 7.796 0.684 RESID 17 (K): N 118.257 118.257 117.706 0.551 RESID 17 (K): HA 4.094 4.094 4.034 0.060 RESID 17 (K): CA 59.882 59.882 59.013 0.869 RESID 17 (K): CB 32.216 32.216 32.014 0.202 RESID 17 (K): H 8.098 8.098 7.843 0.255 RESID 18 (C): N 117.220 117.220 118.774 -1.554 RESID 18 (C): HA 4.329 4.329 4.264 0.065 RESID 18 (C): CA 63.218 63.218 63.669 -0.451 RESID 18 (C): CB 26.822 26.822 27.935 -1.113 RESID 18 (C): H 7.899 7.899 7.869 0.030 RESID 19 (V): N 118.929 118.929 119.820 -0.891 RESID 19 (V): HA 3.725 3.725 4.023 -0.298 RESID 19 (V): CA 67.080 67.080 64.377 2.703 RESID 19 (V): CB 32.057 32.057 31.856 0.201 RESID 19 (V): H 8.352 8.352 7.904 0.448 RESID 20 (F): N 120.244 120.244 120.073 0.171 RESID 20 (F): HA 4.274 4.274 4.206 0.068 RESID 20 (F): CA 61.626 61.626 60.552 1.074 RESID 20 (F): CB 39.080 39.080 39.554 -0.474 RESID 20 (F): H 8.791 8.791 8.888 -0.097 RESID 21 (D): N 118.761 118.761 120.450 -1.689 RESID 21 (D): HA 4.363 4.363 4.393 -0.030 RESID 21 (D): CA 57.517 57.517 57.678 -0.161 RESID 21 (D): CB 40.068 40.068 40.892 -0.823 RESID 21 (D): H 8.705 8.705 7.981 0.724 RESID 22 (K): N 118.200 118.200 119.831 -1.631 RESID 22 (K): HA 4.194 4.194 4.076 0.118 RESID 22 (K): CA 58.593 58.593 58.995 -0.402 RESID 22 (K): CB 32.299 32.299 32.514 -0.215 RESID 22 (K): H 7.810 7.810 7.618 0.192 RESID 23 (I): N 118.534 118.534 119.355 -0.821 RESID 23 (I): HA 3.781 3.781 3.695 0.086 RESID 23 (I): CA 65.096 65.096 64.738 0.358 RESID 23 (I): H 8.351 8.351 7.591 0.760 RESID 24 (C): N 117.155 117.155 116.131 1.024 RESID 24 (C): HA 4.049 4.049 4.187 -0.138 RESID 24 (C): CA 63.499 63.499 62.334 1.165 RESID 24 (C): CB 26.626 26.626 27.509 -0.884 RESID 24 (C): H 8.203 8.203 7.634 0.569 RESID 25 (K): N 119.995 119.995 121.358 -1.363 RESID 25 (K): CA 58.762 58.762 59.425 -0.663 RESID 25 (K): CB 32.385 32.385 32.477 -0.092 RESID 25 (K): H 7.760 7.760 7.301 0.459 RESID 26 (I): N 119.168 119.168 119.361 -0.193 RESID 26 (I): HA 3.974 3.974 3.646 0.328 RESID 26 (I): CA 64.106 64.106 63.575 0.531 RESID 26 (I): CB 37.556 37.556 37.713 -0.157 RESID 26 (I): H 8.055 8.055 8.515 -0.460 RESID 27 (G): N 108.257 108.257 105.569 2.688 RESID 27 (G): CA 46.989 46.989 47.126 -0.137 RESID 27 (G): H 8.568 8.568 7.766 0.802 RESID 28 (T): N 112.727 112.727 113.995 -1.268 RESID 28 (T): HA 3.912 3.912 4.407 -0.495 RESID 28 (T): CA 64.717 64.717 64.142 0.575 RESID 28 (T): CB 69.375 69.375 69.213 0.162 RESID 28 (T): H 8.059 8.059 7.547 0.512 RESID 29 (E): N 120.068 120.068 121.965 -1.897 RESID 29 (E): CA 57.604 57.604 59.421 -1.817 RESID 29 (E): CB 29.093 29.093 29.610 -0.517 RESID 29 (E): H 8.113 8.113 8.245 -0.132 RESID 30 (S): N 114.882 114.882 115.701 -0.819 RESID 30 (S): HA 4.374 4.374 4.155 0.218 RESID 30 (S): CA 60.353 60.353 61.165 -0.812 RESID 30 (S): H 8.060 8.060 7.975 0.085 RESID 31 (V): N 122.098 122.098 119.156 2.942 RESID 31 (V): HA 4.017 4.017 3.793 0.224 RESID 31 (V): CA 64.627 64.627 65.264 -0.637 RESID 31 (V): CB 31.985 31.985 31.368 0.617 RESID 31 (V): H 8.127 8.127 7.973 0.154 RESID 32 (E): N 120.280 120.280 120.275 0.005 RESID 32 (E): HA 4.318 4.318 4.073 0.245 RESID 32 (E): CA 57.887 57.887 58.856 -0.969 RESID 32 (E): CB 28.653 28.653 29.397 -0.744 RESID 32 (E): H 8.243 8.243 7.627 0.616 RESID 33 (A): N 121.715 121.715 121.301 0.414 RESID 33 (A): HA 4.189 4.189 3.869 0.320 RESID 33 (A): CA 54.724 54.724 54.250 0.474 RESID 33 (A): CB 18.728 18.728 17.370 1.358 RESID 33 (A): H 8.218 8.218 7.538 0.680 RESID 34 (G): N 104.656 104.656 105.498 -0.842 RESID 34 (G): CA 47.074 47.074 46.325 0.750 RESID 34 (G): H 8.308 8.308 7.716 0.592 RESID 35 (R): N 119.958 119.958 121.472 -1.514 RESID 35 (R): HA 4.276 4.276 4.284 -0.008 RESID 35 (R): CA 58.025 58.025 56.167 1.858 RESID 35 (R): CB 30.289 30.289 29.933 0.356 RESID 35 (R): H 7.975 7.975 7.479 0.496 RESID 36 (L): N 118.931 118.931 121.103 -2.172 RESID 36 (L): HA 4.224 4.224 4.064 0.160 RESID 36 (L): CA 57.803 57.803 58.293 -0.490 RESID 36 (L): CB 42.193 42.193 42.002 0.191 RESID 36 (L): H 7.958 7.958 8.596 -0.638 RESID 37 (I): N 118.087 118.087 118.932 -0.845 RESID 37 (I): HA 3.931 3.931 3.634 0.297 RESID 37 (I): CA 63.859 63.859 63.642 0.216 RESID 37 (I): CB 38.039 38.039 37.653 0.386 RESID 37 (I): H 7.904 7.904 7.553 0.351 RESID 38 (E): N 120.989 120.989 120.360 0.629 RESID 38 (E): HA 4.231 4.231 3.867 0.364 RESID 38 (E): CA 58.445 58.445 59.653 -1.208 RESID 38 (E): CB 29.011 29.011 29.577 -0.566 RESID 38 (E): H 8.041 8.041 7.475 0.566 RESID 39 (L): N 120.111 120.111 119.044 1.067 RESID 39 (L): HA 4.271 4.271 4.049 0.222 RESID 39 (L): CA 57.411 57.411 57.744 -0.333 RESID 39 (L): CB 42.295 42.295 41.512 0.783 RESID 39 (L): H 8.173 8.173 7.668 0.505 RESID 40 (S): N 113.806 113.806 112.816 0.990 RESID 40 (S): HA 4.312 4.312 4.149 0.163 RESID 40 (S): CA 60.406 60.406 61.015 -0.609 RESID 40 (S): CB 63.646 63.646 63.136 0.510 RESID 40 (S): H 8.031 8.031 7.526 0.505 RESID 41 (Q): N 120.139 120.139 117.927 2.212 RESID 41 (Q): HA 4.396 4.396 4.339 0.057 RESID 41 (Q): CA 56.601 56.601 57.018 -0.417 RESID 41 (Q): CB 29.385 29.385 29.898 -0.513 RESID 41 (Q): H 7.956 7.956 7.812 0.144 RESID 42 (E): N 119.728 119.728 115.426 4.302 RESID 42 (E): HA 4.373 4.373 4.349 0.024 RESID 42 (E): CA 57.089 57.089 56.992 0.097 RESID 42 (E): CB 29.355 29.355 31.865 -2.510 RESID 42 (E): H 8.114 8.114 8.504 -0.390 RESID 43 (G): N 108.655 108.655 107.114 1.541 RESID 43 (G): CA 45.623 45.623 45.489 0.134 RESID 43 (G): H 8.325 8.325 8.118 0.207 RESID 44 (G): N 107.872 107.872 109.931 -2.059 RESID 44 (G): CA 45.487 45.487 45.596 -0.109 RESID 44 (G): H 8.105 8.105 7.968 0.137 RESID 48 (G): CA 45.395 45.395 43.417 1.978 RESID 49 (P): HA 4.469 4.469 4.502 -0.033 RESID 49 (P): CA 65.430 65.430 64.511 0.919 RESID 49 (P): CB 32.321 32.321 31.955 0.366 RESID 50 (L): N 116.864 116.864 117.967 -1.103 RESID 50 (L): HA 4.202 4.202 4.378 -0.176 RESID 50 (L): CA 57.549 57.549 56.176 1.373 RESID 50 (L): CB 41.699 41.699 40.236 1.463 RESID 50 (L): H 8.336 8.336 8.137 0.199 RESID 51 (Y): N 118.433 118.433 122.075 -3.642 RESID 51 (Y): HA 4.165 4.165 4.119 0.046 RESID 51 (Y): CA 61.034 61.034 61.703 -0.669 RESID 51 (Y): CB 38.484 38.484 38.404 0.080 RESID 51 (Y): H 7.765 7.765 7.746 0.019 RESID 52 (F): N 117.945 117.945 118.867 -0.922 RESID 52 (F): HA 4.260 4.260 3.925 0.335 RESID 52 (F): CA 61.251 61.251 61.347 -0.096 RESID 52 (F): CB 39.319 39.319 38.972 0.347 RESID 52 (F): H 7.873 7.873 7.930 -0.057 RESID 53 (V): N 117.468 117.468 118.789 -1.321 RESID 53 (V): HA 3.652 3.652 3.302 0.350 RESID 53 (V): CA 66.298 66.298 65.516 0.781 RESID 53 (V): CB 31.810 31.810 31.844 -0.034 RESID 53 (V): H 7.864 7.864 7.371 0.493 RESID 54 (V): N 116.929 116.929 120.566 -3.637 RESID 54 (V): HA 3.702 3.702 3.590 0.112 RESID 54 (V): CA 66.067 66.067 66.220 -0.153 RESID 54 (V): CB 31.801 31.801 31.535 0.266 RESID 54 (V): H 7.958 7.958 8.171 -0.213 RESID 55 (N): N 115.543 115.543 116.407 -0.864 RESID 55 (N): HA 4.630 4.630 4.721 -0.091 RESID 55 (N): CA 55.460 55.460 54.981 0.479 RESID 55 (N): CB 39.929 39.929 38.757 1.173 RESID 55 (N): H 7.823 7.823 8.102 -0.279 RESID 56 (V): N 116.125 116.125 117.245 -1.120 RESID 56 (V): HA 4.097 4.097 3.862 0.235 RESID 56 (V): CA 64.139 64.139 63.197 0.942 RESID 56 (V): CB 32.003 32.003 32.291 -0.288 RESID 56 (V): H 7.664 7.664 7.149 0.515 RESID 57 (I): N 116.872 116.872 118.923 -2.051 RESID 57 (I): HA 4.009 4.009 3.943 0.066 RESID 57 (I): CA 63.550 63.550 61.863 1.687 RESID 57 (I): CB 37.763 37.763 37.076 0.687 RESID 57 (I): H 7.587 7.587 7.621 -0.034 RESID 58 (E): N 118.190 118.190 120.935 -2.745 RESID 58 (E): HA 4.199 4.199 4.069 0.130 RESID 58 (E): CA 60.305 60.305 61.934 -1.629 RESID 58 (E): H 8.114 8.114 7.696 0.418 RESID 59 (P): HA 4.509 4.509 4.321 0.188 RESID 59 (P): CA 65.562 65.562 65.219 0.343 RESID 59 (P): CB 31.466 31.466 31.266 0.200 RESID 60 (C): N 115.035 115.035 117.564 -2.529 RESID 60 (C): HA 4.268 4.268 4.053 0.215 RESID 60 (C): CA 62.113 62.113 63.655 -1.542 RESID 60 (C): CB 26.990 26.990 27.467 -0.477 RESID 60 (C): H 7.913 7.913 7.680 0.233 RESID 61 (K): N 121.184 121.184 120.205 0.979 RESID 61 (K): HA 4.272 4.272 4.004 0.268 RESID 61 (K): CA 59.089 59.089 60.170 -1.081 RESID 61 (K): CB 32.428 32.428 32.039 0.389 RESID 61 (K): H 8.197 8.197 8.262 -0.065 RESID 62 (K): N 118.253 118.253 117.248 1.005 RESID 62 (K): CA 57.844 57.844 58.543 -0.699 RESID 62 (K): CB 32.090 32.090 31.816 0.274 RESID 62 (K): H 7.982 7.982 8.075 -0.093 RESID 63 (F): N 118.763 118.763 117.313 1.450 RESID 63 (F): HA 4.255 4.255 4.480 -0.225 RESID 63 (F): CA 60.534 60.534 59.709 0.825 RESID 63 (F): CB 39.150 39.150 39.248 -0.098 RESID 63 (F): H 8.155 8.155 7.858 0.297 RESID 64 (S): N 114.881 114.881 117.630 -2.749 RESID 64 (S): HA 4.268 4.268 3.720 0.548 RESID 64 (S): CA 61.588 61.588 61.747 -0.159 RESID 64 (S): CB 63.175 63.175 63.094 0.081 RESID 64 (S): H 8.218 8.218 8.061 0.157 RESID 65 (E): N 120.937 120.937 121.253 -0.316 RESID 65 (E): HA 4.284 4.284 4.056 0.228 RESID 65 (E): CA 58.211 58.211 59.008 -0.797 RESID 65 (E): CB 28.962 28.962 29.376 -0.414 RESID 65 (E): H 8.067 8.067 7.809 0.258 RESID 66 (L): N 118.904 118.904 119.163 -0.259 RESID 66 (L): HA 4.263 4.263 4.099 0.164 RESID 66 (L): CA 57.222 57.222 57.086 0.136 RESID 66 (L): CB 42.325 42.325 41.389 0.936 RESID 66 (L): H 8.003 8.003 7.630 0.373 RESID 67 (T): N 108.190 108.190 113.077 -4.887 RESID 67 (T): HA 4.043 4.043 4.070 -0.027 RESID 67 (T): CA 64.579 64.579 65.616 -1.037 RESID 67 (T): CB 69.410 69.410 68.523 0.887 RESID 67 (T): H 7.783 7.783 7.662 0.121 RESID 68 (G): N 108.141 108.141 107.725 0.416 RESID 68 (G): CA 46.244 46.244 45.362 0.882 RESID 68 (G): H 7.964 7.964 7.566 0.398 RESID 69 (L): N 120.124 120.124 121.040 -0.916 RESID 69 (L): HA 4.352 4.352 4.659 -0.307 RESID 69 (L): CA 56.486 56.486 55.850 0.636 RESID 69 (L): CB 42.374 42.374 42.832 -0.458 RESID 69 (L): H 7.749 7.749 7.532 0.217 RESID 70 (V): N 115.546 115.546 117.964 -2.418 RESID 70 (V): HA 3.935 3.935 3.924 0.011 RESID 70 (V): CA 63.630 63.630 64.942 -1.312 RESID 70 (V): CB 32.264 32.264 32.185 0.079 RESID 70 (V): H 7.607 7.607 7.565 0.042 RESID 71 (F): N 119.035 119.035 116.190 2.845 RESID 71 (F): HA 4.558 4.558 4.195 0.363 RESID 71 (F): CA 58.547 58.547 58.974 -0.427 RESID 71 (F): CB 39.300 39.300 39.142 0.157 RESID 71 (F): H 7.618 7.618 7.804 -0.186 RESID 72 (Y): N 118.365 118.365 115.398 2.967 RESID 72 (Y): HA 4.579 4.579 4.628 -0.049 RESID 72 (Y): CA 58.097 58.097 59.101 -1.004 RESID 72 (Y): CB 39.244 39.244 40.723 -1.479 RESID 72 (Y): H 7.740 7.740 7.764 -0.024 RESID 73 (L): N 121.184 121.184 120.616 0.568 RESID 73 (L): HA 4.575 4.575 4.856 -0.281 RESID 73 (L): CA 53.549 53.549 52.364 1.185 RESID 73 (L): CB 42.081 42.081 42.770 -0.689 RESID 73 (L): H 7.713 7.713 7.964 -0.251 RESID 74 (P): HA 4.638 4.638 4.686 -0.048 RESID 74 (P): CA 63.204 63.204 62.256 0.948 RESID 74 (P): CB 31.681 31.681 32.537 -0.856 RESID 75 (T): N 113.231 113.231 115.017 -1.786 RESID 75 (T): HA 4.339 4.339 4.152 0.187 RESID 75 (T): CA 62.684 62.684 64.348 -1.664 RESID 75 (T): H 8.217 8.217 8.258 -0.041 RESID 76 (D): N 120.892 120.892 116.043 4.849 RESID 76 (D): HA 4.790 4.790 4.692 0.098 RESID 76 (D): CA 54.239 54.239 53.529 0.710 RESID 76 (D): CB 40.315 40.315 41.427 -1.112 RESID 76 (D): H 8.406 8.406 7.404 1.002 RESID 77 (S): N 115.861 115.861 114.073 1.788 RESID 77 (S): HA 4.345 4.345 4.218 0.127 RESID 77 (S): CA 60.528 60.528 59.357 1.171 RESID 77 (S): CB 63.812 63.812 63.291 0.521 RESID 77 (S): H 8.238 8.238 8.467 -0.229 RESID 78 (G): N 110.440 110.440 105.690 4.750 RESID 78 (G): CA 46.653 46.653 45.078 1.575 RESID 78 (G): H 8.570 8.570 7.695 0.875 RESID 79 (E): N 121.242 121.242 121.598 -0.356 RESID 79 (E): HA 4.320 4.320 4.306 0.015 RESID 79 (E): CA 58.018 58.018 58.925 -0.907 RESID 79 (E): CB 29.082 29.082 29.760 -0.678 RESID 79 (E): H 8.237 8.237 8.023 0.214 RESID 80 (K): N 119.708 119.708 118.457 1.251 RESID 80 (K): HA 4.319 4.319 4.184 0.135 RESID 80 (K): CA 57.881 57.881 58.503 -0.622 RESID 80 (K): CB 32.746 32.746 32.152 0.594 RESID 80 (K): H 8.252 8.252 8.483 -0.231 RESID 81 (M): N 119.849 119.849 116.688 3.161 RESID 81 (M): HA 4.367 4.367 4.482 -0.115 RESID 81 (M): CA 57.845 57.845 59.126 -1.281 RESID 81 (M): CB 32.658 32.658 32.432 0.226 RESID 81 (M): H 8.419 8.419 7.859 0.560 RESID 82 (T): N 114.947 114.947 114.177 0.770 RESID 82 (T): HA 4.132 4.132 3.981 0.151 RESID 82 (T): CA 65.377 65.377 66.222 -0.846 RESID 82 (T): CB 69.035 69.035 68.466 0.569 RESID 82 (T): H 8.115 8.115 7.734 0.381 RESID 83 (E): N 121.416 121.416 118.352 3.064 RESID 83 (E): HA 4.373 4.373 4.381 -0.008 RESID 83 (E): CA 58.064 58.064 58.157 -0.093 RESID 83 (E): CB 28.942 28.942 29.747 -0.805 RESID 83 (E): H 8.336 8.336 7.953 0.383 RESID 84 (S): N 115.783 115.783 114.332 1.451 RESID 84 (S): HA 4.278 4.278 4.622 -0.344 RESID 84 (S): CA 61.685 61.685 60.494 1.191 RESID 84 (S): H 8.191 8.191 7.989 0.202 RESID 85 (K): N 121.318 121.318 121.334 -0.016 RESID 85 (K): HA 4.085 4.085 4.178 -0.093 RESID 85 (K): CA 59.788 59.788 58.478 1.310 RESID 85 (K): CB 32.430 32.430 32.969 -0.539 RESID 85 (K): H 8.113 8.113 8.197 -0.084 RESID 86 (S): N 115.042 115.042 114.882 0.160 RESID 86 (S): HA 4.389 4.389 4.263 0.126 RESID 86 (S): CA 61.437 61.437 61.229 0.208 RESID 86 (S): CB 63.116 63.116 62.805 0.311 RESID 86 (S): H 8.066 8.066 7.718 0.348 RESID 87 (V): N 122.920 122.920 119.861 3.059 RESID 87 (V): HA 4.380 4.380 3.963 0.417 RESID 87 (V): CA 66.123 66.123 64.295 1.828 RESID 87 (V): CB 31.379 31.379 31.455 -0.076 RESID 87 (V): H 8.103 8.103 7.890 0.213 RESID 88 (L): N 119.501 119.501 120.117 -0.616 RESID 88 (L): HA 4.122 4.122 3.974 0.148 RESID 88 (L): CA 57.906 57.906 57.272 0.634 RESID 88 (L): CB 41.944 41.944 41.265 0.679 RESID 88 (L): H 8.146 8.146 7.598 0.548 RESID 89 (K): N 120.285 120.285 117.492 2.793 RESID 89 (K): HA 4.095 4.095 4.092 0.003 RESID 89 (K): CA 59.887 59.887 58.435 1.452 RESID 89 (K): CB 32.226 32.226 32.377 -0.151 RESID 89 (K): H 8.245 8.245 7.646 0.599 RESID 90 (S): N 115.131 115.131 114.442 0.689 RESID 90 (S): HA 4.362 4.362 4.329 0.033 RESID 90 (S): CA 61.815 61.815 60.636 1.179 RESID 90 (S): H 8.037 8.037 7.767 0.270 RESID 91 (L): N 120.855 120.855 122.343 -1.488 RESID 91 (L): HA 4.148 4.148 4.203 -0.055 RESID 91 (L): CA 58.413 58.413 57.324 1.089 RESID 91 (L): CB 42.175 42.175 41.573 0.602 RESID 91 (L): H 8.445 8.445 7.263 1.182 RESID 92 (T): N 112.933 112.933 115.470 -2.537 RESID 92 (T): HA 3.904 3.904 3.919 -0.015 RESID 92 (T): CA 67.390 67.390 66.235 1.155 RESID 92 (T): CB 69.367 69.367 68.098 1.269 RESID 92 (T): H 8.383 8.383 7.552 0.831 RESID 93 (E): N 120.387 120.387 120.125 0.262 RESID 93 (E): CA 59.487 59.487 59.434 0.053 RESID 93 (E): CB 29.145 29.145 29.487 -0.342 RESID 93 (E): H 7.971 7.971 8.262 -0.291 RESID 94 (K): N 118.470 118.470 117.187 1.283 RESID 94 (K): HA 4.166 4.166 4.158 0.008 RESID 94 (K): CA 59.046 59.046 57.909 1.137 RESID 94 (K): CB 32.347 32.347 32.635 -0.288 RESID 94 (K): H 7.804 7.804 7.876 -0.072 RESID 95 (L): N 118.397 118.397 119.127 -0.730 RESID 95 (L): HA 4.159 4.159 4.292 -0.133 RESID 95 (L): CA 57.877 57.877 56.203 1.674 RESID 95 (L): CB 41.949 41.949 42.186 -0.237 RESID 95 (L): H 8.256 8.256 7.647 0.609 RESID 96 (K): N 117.747 117.747 119.719 -1.972 RESID 96 (K): HA 3.940 3.940 4.019 -0.079 RESID 96 (K): CA 60.282 60.282 59.480 0.802 RESID 96 (K): CB 32.349 32.349 31.816 0.533 RESID 96 (K): H 8.105 8.105 8.305 -0.200 RESID 97 (K): N 116.451 116.451 119.491 -3.040 RESID 97 (K): HA 4.167 4.167 4.192 -0.025 RESID 97 (K): CA 58.543 58.543 57.538 1.005 RESID 97 (K): CB 32.151 32.151 31.990 0.161 RESID 97 (K): H 7.520 7.520 7.830 -0.310 RESID 98 (I): N 117.587 117.587 122.212 -4.625 RESID 98 (I): HA 3.930 3.930 3.819 0.111 RESID 98 (I): CA 64.299 64.299 63.921 0.378 RESID 98 (I): CB 37.749 37.749 38.038 -0.289 RESID 98 (I): H 7.782 7.782 7.575 0.207 RESID 99 (V): N 116.989 116.989 118.830 -1.841 RESID 99 (V): HA 3.825 3.825 3.635 0.190 RESID 99 (V): CA 65.963 65.963 65.505 0.458 RESID 99 (V): CB 31.482 31.482 32.001 -0.519 RESID 99 (V): H 7.917 7.917 7.464 0.453 RESID 100 (E): N 116.782 116.782 118.612 -1.830 RESID 100 (E): HA 4.213 4.213 4.195 0.018 RESID 100 (E): CA 57.974 57.974 57.954 0.020 RESID 100 (E): CB 28.923 28.923 30.233 -1.310 RESID 100 (E): H 7.702 7.702 8.025 -0.323 RESID 101 (L): N 118.218 118.218 120.512 -2.294 RESID 101 (L): HA 4.155 4.155 4.293 -0.138 RESID 101 (L): CA 55.736 55.736 57.054 -1.318 RESID 101 (L): CB 43.039 43.039 43.667 -0.628 RESID 101 (L): H 7.751 7.751 7.729 0.022 RESID 102 (I): N 119.412 119.412 116.807 2.605 RESID 102 (I): HA 3.727 3.727 4.423 -0.696 RESID 102 (I): CA 61.809 61.809 58.819 2.990 RESID 102 (I): H 7.559 7.559 7.772 -0.213 RESID 103 (P): HA 4.587 4.587 4.685 -0.098 RESID 103 (P): CA 64.289 64.289 62.697 1.592 RESID 103 (P): CB 31.886 31.886 32.611 -0.725 RESID 104 (S): N 112.794 112.794 115.223 -2.429 RESID 104 (S): HA 4.571 4.571 4.656 -0.085 RESID 104 (S): CA 59.286 59.286 57.079 2.207 RESID 104 (S): CB 63.849 63.849 64.543 -0.694 RESID 104 (S): H 8.100 8.100 8.208 -0.108 RESID 105 (T): N 114.655 114.655 111.617 3.038 RESID 105 (T): HA 4.318 4.318 4.285 0.033 RESID 105 (T): CA 64.056 64.056 62.682 1.373 RESID 105 (T): CB 69.861 69.861 69.320 0.540 RESID 105 (T): H 8.186 8.186 8.390 -0.204 RESID 106 (S): N 116.165 116.165 115.833 0.332 RESID 106 (S): HA 4.344 4.344 4.584 -0.240 RESID 106 (S): CA 60.864 60.864 58.917 1.947 RESID 106 (S): CB 63.462 63.462 63.064 0.398 RESID 106 (S): H 8.200 8.200 8.700 -0.500 RESID 107 (S): N 116.732 116.732 117.360 -0.628 RESID 107 (S): HA 4.413 4.413 4.403 0.010 RESID 107 (S): CA 60.051 60.051 60.686 -0.635 RESID 107 (S): CB 63.921 63.921 63.423 0.498 RESID 107 (S): H 8.114 8.114 7.586 0.528 RESID 108 (A): N 122.523 122.523 122.472 0.051 RESID 108 (A): HA 4.434 4.434 4.436 -0.002 RESID 108 (A): CA 53.482 53.482 53.719 -0.237 RESID 108 (A): CB 19.331 19.331 18.772 0.559 RESID 108 (A): H 8.022 8.022 7.451 0.571 RESID 109 (V): N 117.146 117.146 120.790 -3.644 RESID 109 (V): HA 3.788 3.788 3.773 0.015 RESID 109 (V): CA 66.835 66.835 68.328 -1.493 RESID 109 (V): H 7.829 7.829 7.737 0.092 RESID 110 (P): HA 4.480 4.480 4.347 0.133 RESID 110 (P): CA 65.445 65.445 65.210 0.235 RESID 110 (P): CB 31.379 31.379 31.302 0.077 RESID 111 (L): N 117.393 117.393 118.707 -1.314 RESID 111 (L): HA 4.213 4.213 4.273 -0.060 RESID 111 (L): CA 57.782 57.782 57.056 0.726 RESID 111 (L): CB 42.448 42.448 42.520 -0.072 RESID 111 (L): H 7.538 7.538 7.089 0.449 RESID 112 (I): N 117.001 117.001 120.204 -3.203 RESID 112 (I): HA 4.001 4.001 3.799 0.202 RESID 112 (I): CA 64.626 64.626 64.570 0.056 RESID 112 (I): H 8.118 8.118 8.792 -0.674 RESID 113 (G): N 106.840 106.840 106.420 0.420 RESID 113 (G): CA 47.772 47.772 46.556 1.216 RESID 113 (G): H 8.409 8.409 7.894 0.516 RESID 114 (K): N 120.736 120.736 122.292 -1.556 RESID 114 (K): HA 4.120 4.120 4.176 -0.056 RESID 114 (K): CA 59.138 59.138 58.516 0.622 RESID 114 (K): H 7.847 7.847 7.882 -0.035 RESID 115 (Y): N 117.055 117.055 119.130 -2.075 RESID 115 (Y): HA 4.272 4.272 4.202 0.070 RESID 115 (Y): CA 60.430 60.430 61.880 -1.450 RESID 115 (Y): H 7.891 7.891 7.600 0.291 RESID 116 (M): H 8.170 8.170 7.709 0.461 RESID 117 (L): N 117.768 117.768 119.537 -1.769 RESID 117 (L): HA 3.909 3.909 4.041 -0.132 RESID 117 (L): CA 58.594 58.594 57.401 1.193 RESID 117 (L): CB 41.336 41.336 41.780 -0.444 RESID 117 (L): H 7.781 7.781 7.677 0.104 RESID 118 (F): N 118.204 118.204 118.116 0.088 RESID 118 (F): HA 4.428 4.428 4.197 0.231 RESID 118 (F): CA 60.735 60.735 61.540 -0.805 RESID 118 (F): H 8.024 8.024 7.618 0.406 RESID 119 (T): N 114.941 114.941 112.155 2.786 RESID 119 (T): HA 3.972 3.972 4.140 -0.168 RESID 119 (T): CA 67.518 67.518 66.008 1.510 RESID 119 (T): CB 69.194 69.194 69.106 0.088 RESID 119 (T): H 8.171 8.171 7.788 0.383 RESID 120 (K): N 121.758 121.758 120.632 1.126 RESID 120 (K): HA 3.980 3.980 3.985 -0.005 RESID 120 (K): CA 60.810 60.810 59.403 1.407 RESID 120 (K): CB 32.515 32.515 32.061 0.454 RESID 120 (K): H 8.359 8.359 7.511 0.848 RESID 121 (E): N 117.504 117.504 118.201 -0.697 RESID 121 (E): HA 4.214 4.214 4.160 0.054 RESID 121 (E): CA 59.240 59.240 58.614 0.626 RESID 121 (E): CB 28.383 28.383 30.056 -1.673 RESID 121 (E): H 8.222 8.222 7.896 0.326 RESID 122 (F): N 121.586 121.586 120.842 0.744 RESID 122 (F): HA 4.294 4.294 4.244 0.050 RESID 122 (F): CA 61.574 61.574 60.806 0.768 RESID 122 (F): CB 39.359 39.359 39.198 0.161 RESID 122 (F): H 8.562 8.562 7.462 1.100 RESID 123 (V): N 121.558 121.558 119.391 2.167 RESID 123 (V): HA 3.516 3.516 3.713 -0.197 RESID 123 (V): CA 67.608 67.608 66.299 1.309 RESID 123 (V): CB 31.461 31.461 30.601 0.860 RESID 123 (V): H 8.784 8.784 7.867 0.917 RESID 124 (E): N 118.314 118.314 120.493 -2.179 RESID 124 (E): HA 4.042 4.042 4.016 0.026 RESID 124 (E): CA 60.207 60.207 59.026 1.181 RESID 124 (E): CB 28.425 28.425 29.037 -0.612 RESID 124 (E): H 8.564 8.564 7.714 0.850 RESID 125 (S): N 114.779 114.779 116.047 -1.268 RESID 125 (S): HA 4.265 4.265 4.008 0.257 RESID 125 (S): CA 62.342 62.342 60.885 1.457 RESID 125 (S): CB 63.162 63.162 62.688 0.474 RESID 125 (S): H 8.348 8.348 8.110 0.238 RESID 126 (S): N 118.464 118.464 117.959 0.505 RESID 126 (S): HA 4.069 4.069 4.266 -0.197 RESID 126 (S): CA 62.846 62.846 62.475 0.371 RESID 126 (S): H 8.144 8.144 7.815 0.329 RESID 127 (I): N 124.705 124.705 118.420 6.285 RESID 127 (I): HA 3.681 3.681 4.041 -0.360 RESID 127 (I): CA 65.641 65.641 63.640 2.001 RESID 127 (I): CB 38.034 38.034 37.436 0.598 RESID 127 (I): H 8.280 8.280 7.831 0.449 RESID 128 (K): N 119.907 119.907 120.078 -0.171 RESID 128 (K): CA 59.885 59.885 59.053 0.832 RESID 128 (K): CB 32.248 32.248 32.580 -0.332 RESID 128 (K): H 7.741 7.741 7.735 0.006 RESID 129 (I): N 118.807 118.807 117.981 0.826 RESID 129 (I): HA 4.107 4.107 3.973 0.134 RESID 129 (I): CA 64.392 64.392 64.040 0.352 RESID 129 (I): CB 38.050 38.050 39.009 -0.959 RESID 129 (I): H 8.215 8.215 7.691 0.524 RESID 130 (T): N 117.328 117.328 113.501 3.827 RESID 130 (T): HA 3.921 3.921 3.848 0.073 RESID 130 (T): CA 68.210 68.210 65.826 2.384 RESID 130 (T): H 7.988 7.988 8.527 -0.539 RESID 131 (E): N 118.968 118.968 121.388 -2.420 RESID 131 (E): HA 3.978 3.978 4.043 -0.065 RESID 131 (E): CA 59.600 59.600 59.049 0.551 RESID 131 (E): H 8.439 8.439 7.858 0.581 RESID 132 (E): N 118.712 118.712 119.193 -0.481 RESID 132 (E): HA 4.226 4.226 4.250 -0.024 RESID 132 (E): CA 59.267 59.267 57.911 1.356 RESID 132 (E): CB 28.619 28.619 30.081 -1.462 RESID 132 (E): H 7.987 7.987 7.542 0.445 RESID 133 (V): N 120.060 120.060 120.572 -0.512 RESID 133 (V): HA 3.867 3.867 3.798 0.069 RESID 133 (V): CA 66.330 66.330 65.000 1.330 RESID 133 (V): CB 32.156 32.156 31.778 0.378 RESID 133 (V): H 8.341 8.341 7.740 0.601 RESID 134 (I): N 119.699 119.699 116.258 3.441 RESID 134 (I): HA 3.860 3.860 3.883 -0.023 RESID 134 (I): CA 65.184 65.184 63.159 2.025 RESID 134 (I): CB 37.902 37.902 37.245 0.657 RESID 134 (I): H 8.331 8.331 7.383 0.948 RESID 135 (N): N 117.396 117.396 118.036 -0.640 RESID 135 (N): HA 4.675 4.675 4.467 0.208 RESID 135 (N): CA 55.505 55.505 56.055 -0.550 RESID 135 (N): CB 39.127 39.127 38.303 0.824 RESID 135 (N): H 8.318 8.318 7.856 0.462 RESID 136 (T): N 111.419 111.419 111.640 -0.221 RESID 136 (T): HA 4.308 4.308 4.454 -0.146 RESID 136 (T): CA 63.872 63.872 64.172 -0.300 RESID 136 (T): CB 69.779 69.779 69.266 0.513 RESID 136 (T): H 8.006 8.006 7.678 0.328 RESID 137 (H): N 118.612 118.612 120.672 -2.060 RESID 137 (H): HA 4.703 4.703 4.636 0.067 RESID 137 (H): CA 56.460 56.460 58.419 -1.959 RESID 137 (H): CB 28.712 28.712 29.544 -0.832 RESID 137 (H): H 8.013 8.013 7.889 0.124 RESID 138 (H): N 118.709 118.709 116.184 2.525 RESID 138 (H): HA 4.826 4.826 4.596 0.230 RESID 138 (H): CA 55.514 55.514 56.456 -0.942 RESID 138 (H): CB 29.246 29.246 31.428 -2.182 RESID 138 (H): H 8.169 8.169 8.091 0.078 RESID 139 (R): N 123.025 123.025 120.252 2.773 RESID 139 (R): HA 4.566 4.566 4.406 0.160 RESID 139 (R): CA 56.394 56.394 56.008 0.386 RESID 139 (R): CB 31.021 31.021 31.710 -0.689 RESID 139 (R): H 8.419 8.419 8.004 0.415 N HA C CA CB H RESID 9 (A): -2.941 0.041 ----- 0.256 -1.477 -0.016 RESID 10 (M): 1.702 0.122 ----- -0.186 -0.071 0.364 RESID 11 (V): 2.520 -0.003 ----- 2.029 0.971 0.423 RESID 12 (I): -0.671 -0.053 ----- 0.587 -0.619 -0.151 RESID 13 (D): -0.012 0.057 ----- 1.554 -1.385 0.451 RESID 14 (H): -1.981 0.060 ----- -0.035 -1.748 0.495 RESID 15 (I): 0.100 0.031 ----- 0.771 0.006 0.550 RESID 16 (L): -3.399 0.805 ----- 0.107 ----- 0.684 RESID 17 (K): 0.551 0.060 ----- 0.869 0.202 0.255 RESID 18 (C): -1.554 0.065 ----- -0.451 -1.113 0.030 RESID 19 (V): -0.891 -0.298 ----- 2.703 0.201 0.448 RESID 20 (F): 0.171 0.068 ----- 1.074 -0.474 -0.097 RESID 21 (D): -1.689 -0.030 ----- -0.161 -0.823 0.724 RESID 22 (K): -1.631 0.118 ----- -0.402 -0.215 0.192 RESID 23 (I): -0.821 0.086 ----- 0.358 ----- 0.760 RESID 24 (C): 1.024 -0.138 ----- 1.165 -0.884 0.569 RESID 25 (K): -1.363 ----- ----- -0.663 -0.092 0.459 RESID 26 (I): -0.193 0.328 ----- 0.531 -0.157 -0.460 RESID 27 (G): 2.688 ----- ----- -0.137 ----- 0.802 RESID 28 (T): -1.268 -0.495 ----- 0.575 0.162 0.512 RESID 29 (E): -1.897 ----- ----- -1.817 -0.517 -0.132 RESID 30 (S): -0.819 0.218 ----- -0.812 ----- 0.085 RESID 31 (V): 2.942 0.224 ----- -0.637 0.617 0.154 RESID 32 (E): 0.005 0.245 ----- -0.969 -0.744 0.616 RESID 33 (A): 0.414 0.320 ----- 0.474 1.358 0.680 RESID 34 (G): -0.842 ----- ----- 0.750 ----- 0.592 RESID 35 (R): -1.514 -0.008 ----- 1.858 0.356 0.496 RESID 36 (L): -2.172 0.160 ----- -0.490 0.191 -0.638 RESID 37 (I): -0.845 0.297 ----- 0.216 0.386 0.351 RESID 38 (E): 0.629 0.364 ----- -1.208 -0.566 0.566 RESID 39 (L): 1.067 0.222 ----- -0.333 0.783 0.505 RESID 40 (S): 0.990 0.163 ----- -0.609 0.510 0.505 RESID 41 (Q): 2.212 0.057 ----- -0.417 -0.513 0.144 RESID 42 (E): 4.302 0.024 ----- 0.097 -2.510 -0.390 RESID 43 (G): 1.541 ----- ----- 0.134 ----- 0.207 RESID 44 (G): -2.059 ----- ----- -0.109 ----- 0.137 RESID 48 (G): ----- ----- ----- 1.978 ----- ----- RESID 49 (P): ----- -0.033 ----- 0.919 0.366 ----- RESID 50 (L): -1.103 -0.176 ----- 1.373 1.463 0.199 RESID 51 (Y): -3.642 0.046 ----- -0.669 0.080 0.019 RESID 52 (F): -0.922 0.335 ----- -0.096 0.347 -0.057 RESID 53 (V): -1.321 0.350 ----- 0.781 -0.034 0.493 RESID 54 (V): -3.637 0.112 ----- -0.153 0.266 -0.213 RESID 55 (N): -0.864 -0.091 ----- 0.479 1.173 -0.279 RESID 56 (V): -1.120 0.235 ----- 0.942 -0.288 0.515 RESID 57 (I): -2.051 0.066 ----- 1.687 0.687 -0.034 RESID 58 (E): -2.745 0.130 ----- -1.629 ----- 0.418 RESID 59 (P): ----- 0.188 ----- 0.343 0.200 ----- RESID 60 (C): -2.529 0.215 ----- -1.542 -0.477 0.233 RESID 61 (K): 0.979 0.268 ----- -1.081 0.389 -0.065 RESID 62 (K): 1.005 ----- ----- -0.699 0.274 -0.093 RESID 63 (F): 1.450 -0.225 ----- 0.825 -0.098 0.297 RESID 64 (S): -2.749 0.548 ----- -0.159 0.081 0.157 RESID 65 (E): -0.316 0.228 ----- -0.797 -0.414 0.258 RESID 66 (L): -0.259 0.164 ----- 0.136 0.936 0.373 RESID 67 (T): -4.887 -0.027 ----- -1.037 0.887 0.121 RESID 68 (G): 0.416 ----- ----- 0.882 ----- 0.398 RESID 69 (L): -0.916 -0.307 ----- 0.636 -0.458 0.217 RESID 70 (V): -2.418 0.011 ----- -1.312 0.079 0.042 RESID 71 (F): 2.845 0.363 ----- -0.427 0.157 -0.186 RESID 72 (Y): 2.967 -0.049 ----- -1.004 -1.479 -0.024 RESID 73 (L): 0.568 -0.281 ----- 1.185 -0.689 -0.251 RESID 74 (P): ----- -0.048 ----- 0.948 -0.856 ----- RESID 75 (T): -1.786 0.187 ----- -1.664 ----- -0.041 RESID 76 (D): 4.849 0.098 ----- 0.710 -1.112 1.002 RESID 77 (S): 1.788 0.127 ----- 1.171 0.521 -0.229 RESID 78 (G): 4.750 ----- ----- 1.575 ----- 0.875 RESID 79 (E): -0.356 0.015 ----- -0.907 -0.678 0.214 RESID 80 (K): 1.251 0.135 ----- -0.622 0.594 -0.231 RESID 81 (M): 3.161 -0.115 ----- -1.281 0.226 0.560 RESID 82 (T): 0.770 0.151 ----- -0.846 0.569 0.381 RESID 83 (E): 3.064 -0.008 ----- -0.093 -0.805 0.383 RESID 84 (S): 1.451 -0.344 ----- 1.191 ----- 0.202 RESID 85 (K): -0.016 -0.093 ----- 1.310 -0.539 -0.084 RESID 86 (S): 0.160 0.126 ----- 0.208 0.311 0.348 RESID 87 (V): 3.059 0.417 ----- 1.828 -0.076 0.213 RESID 88 (L): -0.616 0.148 ----- 0.634 0.679 0.548 RESID 89 (K): 2.793 0.003 ----- 1.452 -0.151 0.599 RESID 90 (S): 0.689 0.033 ----- 1.179 ----- 0.270 RESID 91 (L): -1.488 -0.055 ----- 1.089 0.602 1.182 RESID 92 (T): -2.537 -0.015 ----- 1.155 1.269 0.831 RESID 93 (E): 0.262 ----- ----- 0.053 -0.342 -0.291 RESID 94 (K): 1.283 0.008 ----- 1.137 -0.288 -0.072 RESID 95 (L): -0.730 -0.133 ----- 1.674 -0.237 0.609 RESID 96 (K): -1.972 -0.079 ----- 0.802 0.533 -0.200 RESID 97 (K): -3.040 -0.025 ----- 1.005 0.161 -0.310 RESID 98 (I): -4.625 0.111 ----- 0.378 -0.289 0.207 RESID 99 (V): -1.841 0.190 ----- 0.458 -0.519 0.453 RESID 100 (E): -1.830 0.018 ----- 0.020 -1.310 -0.323 RESID 101 (L): -2.294 -0.138 ----- -1.318 -0.628 0.022 RESID 102 (I): 2.605 -0.696 ----- 2.990 ----- -0.213 RESID 103 (P): ----- -0.098 ----- 1.592 -0.725 ----- RESID 104 (S): -2.429 -0.085 ----- 2.207 -0.694 -0.108 RESID 105 (T): 3.038 0.033 ----- 1.373 0.540 -0.204 RESID 106 (S): 0.332 -0.240 ----- 1.947 0.398 -0.500 RESID 107 (S): -0.628 0.010 ----- -0.635 0.498 0.528 RESID 108 (A): 0.051 -0.002 ----- -0.237 0.559 0.571 RESID 109 (V): -3.644 0.015 ----- -1.493 ----- 0.092 RESID 110 (P): ----- 0.133 ----- 0.235 0.077 ----- RESID 111 (L): -1.314 -0.060 ----- 0.726 -0.072 0.449 RESID 112 (I): -3.203 0.202 ----- 0.056 ----- -0.674 RESID 113 (G): 0.420 ----- ----- 1.216 ----- 0.516 RESID 114 (K): -1.556 -0.056 ----- 0.622 ----- -0.035 RESID 115 (Y): -2.075 0.070 ----- -1.450 ----- 0.291 RESID 116 (M): ----- ----- ----- ----- ----- 0.461 RESID 117 (L): -1.769 -0.132 ----- 1.193 -0.444 0.104 RESID 118 (F): 0.088 0.231 ----- -0.805 ----- 0.406 RESID 119 (T): 2.786 -0.168 ----- 1.510 0.088 0.383 RESID 120 (K): 1.126 -0.005 ----- 1.407 0.454 0.848 RESID 121 (E): -0.697 0.054 ----- 0.626 -1.673 0.326 RESID 122 (F): 0.744 0.050 ----- 0.768 0.161 1.100 RESID 123 (V): 2.167 -0.197 ----- 1.309 0.860 0.917 RESID 124 (E): -2.179 0.026 ----- 1.181 -0.612 0.850 RESID 125 (S): -1.268 0.257 ----- 1.457 0.474 0.238 RESID 126 (S): 0.505 -0.197 ----- 0.371 ----- 0.329 RESID 127 (I): 6.285 -0.360 ----- 2.001 0.598 0.449 RESID 128 (K): -0.171 ----- ----- 0.832 -0.332 0.006 RESID 129 (I): 0.826 0.134 ----- 0.352 -0.959 0.524 RESID 130 (T): 3.827 0.073 ----- 2.384 ----- -0.539 RESID 131 (E): -2.420 -0.065 ----- 0.551 ----- 0.581 RESID 132 (E): -0.481 -0.024 ----- 1.356 -1.462 0.445 RESID 133 (V): -0.512 0.069 ----- 1.330 0.378 0.601 RESID 134 (I): 3.441 -0.023 ----- 2.025 0.657 0.948 RESID 135 (N): -0.640 0.208 ----- -0.550 0.824 0.462 RESID 136 (T): -0.221 -0.146 ----- -0.300 0.513 0.328 RESID 137 (H): -2.060 0.067 ----- -1.959 -0.832 0.124 RESID 138 (H): 2.525 0.230 ----- -0.942 -2.182 0.078 RESID 139 (R): 2.773 0.160 ----- 0.386 -0.689 0.415 DATA CS_STAT_INFO N RMS: 2.117 ppm Count: 121 Average Difference: 0.120 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 131 Average Difference: -0.060 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 128 Average Difference: -0.371 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.760 ppm Count: 104 Average Difference: 0.107 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 123 Average Difference: -0.264 +/- 0.377 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.684 0.054 RESID 8 (H): CA 55.776 55.776 55.304 0.472 RESID 8 (H): CB 29.344 29.344 30.390 -1.046 RESID 8 (H): H 8.686 8.686 8.219 0.468 RESID 9 (A): N 124.079 124.079 126.218 -2.139 RESID 9 (A): HA 4.387 4.387 4.420 -0.033 RESID 9 (A): CA 53.287 53.287 52.801 0.486 RESID 9 (A): CB 19.175 19.175 20.383 -1.208 RESID 9 (A): H 8.457 8.457 8.571 -0.114 RESID 10 (M): N 120.430 120.430 118.177 2.253 RESID 10 (M): HA 4.390 4.390 4.235 0.155 RESID 10 (M): CA 57.753 57.753 57.660 0.093 RESID 10 (M): CB 32.355 32.355 32.616 -0.261 RESID 10 (M): H 8.545 8.545 8.339 0.206 RESID 11 (V): N 119.159 119.159 112.950 6.209 RESID 11 (V): HA 4.016 4.016 4.105 -0.089 RESID 11 (V): CA 65.271 65.271 63.925 1.346 RESID 11 (V): CB 31.611 31.611 31.983 -0.372 RESID 11 (V): H 8.339 8.339 7.991 0.348 RESID 12 (I): N 119.461 119.461 120.297 -0.836 RESID 12 (I): HA 3.953 3.953 3.940 0.013 RESID 12 (I): CA 64.334 64.334 62.729 1.605 RESID 12 (I): CB 37.496 37.496 38.144 -0.648 RESID 12 (I): H 7.705 7.705 7.705 -0.000 RESID 13 (D): N 119.460 119.460 119.890 -0.430 RESID 13 (D): HA 4.384 4.384 4.539 -0.155 RESID 13 (D): CA 57.524 57.524 55.990 1.534 RESID 13 (D): CB 39.412 39.412 40.762 -1.350 RESID 13 (D): H 8.172 8.172 7.711 0.461 RESID 14 (H): N 116.421 116.421 117.930 -1.509 RESID 14 (H): HA 4.540 4.540 4.428 0.112 RESID 14 (H): CA 58.748 58.748 57.807 0.941 RESID 14 (H): CB 28.652 28.652 30.073 -1.421 RESID 14 (H): H 8.138 8.138 7.985 0.153 RESID 15 (I): N 119.970 119.970 118.004 1.966 RESID 15 (I): HA 3.808 3.808 4.045 -0.237 RESID 15 (I): CA 65.404 65.404 61.428 3.977 RESID 15 (I): CB 37.787 37.787 37.124 0.663 RESID 15 (I): H 8.224 8.224 7.617 0.607 RESID 16 (L): N 118.635 118.635 122.233 -3.598 RESID 16 (L): HA 3.992 3.992 2.848 1.144 RESID 16 (L): CA 58.786 58.786 58.995 -0.209 RESID 16 (L): H 8.480 8.480 7.574 0.906 RESID 17 (K): N 118.257 118.257 117.374 0.883 RESID 17 (K): HA 4.094 4.094 4.007 0.087 RESID 17 (K): CA 59.882 59.882 59.092 0.790 RESID 17 (K): CB 32.216 32.216 31.823 0.393 RESID 17 (K): H 8.098 8.098 8.059 0.039 RESID 18 (C): N 117.220 117.220 118.583 -1.363 RESID 18 (C): HA 4.329 4.329 4.196 0.133 RESID 18 (C): CA 63.218 63.218 63.321 -0.103 RESID 18 (C): CB 26.822 26.822 27.941 -1.119 RESID 18 (C): H 7.899 7.899 8.041 -0.142 RESID 19 (V): N 118.929 118.929 119.938 -1.009 RESID 19 (V): HA 3.725 3.725 3.976 -0.251 RESID 19 (V): CA 67.080 67.080 65.062 2.018 RESID 19 (V): CB 32.057 32.057 32.009 0.048 RESID 19 (V): H 8.352 8.352 7.515 0.837 RESID 20 (F): N 120.244 120.244 120.250 -0.006 RESID 20 (F): HA 4.274 4.274 4.293 -0.019 RESID 20 (F): CA 61.626 61.626 60.823 0.803 RESID 20 (F): CB 39.080 39.080 39.206 -0.126 RESID 20 (F): H 8.791 8.791 8.756 0.035 RESID 21 (D): N 118.761 118.761 120.387 -1.626 RESID 21 (D): HA 4.363 4.363 4.410 -0.047 RESID 21 (D): CA 57.517 57.517 57.339 0.178 RESID 21 (D): CB 40.068 40.068 40.819 -0.751 RESID 21 (D): H 8.705 8.705 7.927 0.778 RESID 22 (K): N 118.200 118.200 119.381 -1.181 RESID 22 (K): HA 4.194 4.194 4.103 0.091 RESID 22 (K): CA 58.593 58.593 58.866 -0.273 RESID 22 (K): CB 32.299 32.299 32.449 -0.150 RESID 22 (K): H 7.810 7.810 7.638 0.172 RESID 23 (I): N 118.534 118.534 119.626 -1.092 RESID 23 (I): HA 3.781 3.781 3.581 0.200 RESID 23 (I): CA 65.096 65.096 64.998 0.098 RESID 23 (I): H 8.351 8.351 7.628 0.723 RESID 24 (C): N 117.155 117.155 115.279 1.876 RESID 24 (C): HA 4.049 4.049 4.245 -0.196 RESID 24 (C): CA 63.499 63.499 61.828 1.671 RESID 24 (C): CB 26.626 26.626 27.153 -0.527 RESID 24 (C): H 8.203 8.203 7.740 0.463 RESID 25 (K): N 119.995 119.995 122.497 -2.502 RESID 25 (K): CA 58.762 58.762 58.994 -0.232 RESID 25 (K): CB 32.385 32.385 32.657 -0.272 RESID 25 (K): H 7.760 7.760 7.573 0.187 RESID 26 (I): N 119.168 119.168 119.339 -0.171 RESID 26 (I): HA 3.974 3.974 3.667 0.307 RESID 26 (I): CA 64.106 64.106 64.218 -0.112 RESID 26 (I): CB 37.556 37.556 37.904 -0.348 RESID 26 (I): H 8.055 8.055 8.446 -0.391 RESID 27 (G): N 108.257 108.257 106.011 2.246 RESID 27 (G): CA 46.989 46.989 47.298 -0.309 RESID 27 (G): H 8.568 8.568 7.875 0.693 RESID 28 (T): N 112.727 112.727 111.855 0.872 RESID 28 (T): HA 3.912 3.912 4.310 -0.398 RESID 28 (T): CA 64.717 64.717 63.953 0.764 RESID 28 (T): CB 69.375 69.375 69.315 0.060 RESID 28 (T): H 8.059 8.059 7.612 0.447 RESID 29 (E): N 120.068 120.068 122.379 -2.311 RESID 29 (E): CA 57.604 57.604 59.297 -1.693 RESID 29 (E): CB 29.093 29.093 28.927 0.166 RESID 29 (E): H 8.113 8.113 7.791 0.322 RESID 30 (S): N 114.882 114.882 114.459 0.423 RESID 30 (S): HA 4.374 4.374 4.259 0.115 RESID 30 (S): CA 60.353 60.353 60.508 -0.155 RESID 30 (S): H 8.060 8.060 7.612 0.448 RESID 31 (V): N 122.098 122.098 119.165 2.933 RESID 31 (V): HA 4.017 4.017 3.911 0.106 RESID 31 (V): CA 64.627 64.627 64.478 0.149 RESID 31 (V): CB 31.985 31.985 31.186 0.799 RESID 31 (V): H 8.127 8.127 7.272 0.855 RESID 32 (E): N 120.280 120.280 120.483 -0.203 RESID 32 (E): HA 4.318 4.318 4.103 0.215 RESID 32 (E): CA 57.887 57.887 59.323 -1.436 RESID 32 (E): CB 28.653 28.653 29.348 -0.695 RESID 32 (E): H 8.243 8.243 7.458 0.785 RESID 33 (A): N 121.715 121.715 121.129 0.586 RESID 33 (A): HA 4.189 4.189 3.860 0.329 RESID 33 (A): CA 54.724 54.724 54.247 0.477 RESID 33 (A): CB 18.728 18.728 17.335 1.393 RESID 33 (A): H 8.218 8.218 7.485 0.733 RESID 34 (G): N 104.656 104.656 105.563 -0.907 RESID 34 (G): CA 47.074 47.074 46.385 0.689 RESID 34 (G): H 8.308 8.308 7.778 0.530 RESID 35 (R): N 119.958 119.958 120.902 -0.944 RESID 35 (R): HA 4.276 4.276 4.261 0.015 RESID 35 (R): CA 58.025 58.025 56.633 1.392 RESID 35 (R): CB 30.289 30.289 29.761 0.528 RESID 35 (R): H 7.975 7.975 7.397 0.578 RESID 36 (L): N 118.931 118.931 121.069 -2.138 RESID 36 (L): HA 4.224 4.224 4.130 0.094 RESID 36 (L): CA 57.803 57.803 57.850 -0.047 RESID 36 (L): CB 42.193 42.193 41.500 0.693 RESID 36 (L): H 7.958 7.958 8.630 -0.672 RESID 37 (I): N 118.087 118.087 119.067 -0.980 RESID 37 (I): HA 3.931 3.931 3.750 0.181 RESID 37 (I): CA 63.859 63.859 63.762 0.097 RESID 37 (I): CB 38.039 38.039 37.764 0.275 RESID 37 (I): H 7.904 7.904 7.580 0.324 RESID 38 (E): N 120.989 120.989 119.838 1.151 RESID 38 (E): HA 4.231 4.231 3.931 0.300 RESID 38 (E): CA 58.445 58.445 59.697 -1.252 RESID 38 (E): CB 29.011 29.011 29.509 -0.498 RESID 38 (E): H 8.041 8.041 7.490 0.551 RESID 39 (L): N 120.111 120.111 119.363 0.748 RESID 39 (L): HA 4.271 4.271 4.105 0.166 RESID 39 (L): CA 57.411 57.411 57.469 -0.058 RESID 39 (L): CB 42.295 42.295 41.068 1.227 RESID 39 (L): H 8.173 8.173 7.797 0.376 RESID 40 (S): N 113.806 113.806 112.536 1.270 RESID 40 (S): HA 4.312 4.312 4.167 0.145 RESID 40 (S): CA 60.406 60.406 60.589 -0.183 RESID 40 (S): CB 63.646 63.646 63.153 0.493 RESID 40 (S): H 8.031 8.031 7.627 0.404 RESID 41 (Q): N 120.139 120.139 117.867 2.272 RESID 41 (Q): HA 4.396 4.396 4.232 0.164 RESID 41 (Q): CA 56.601 56.601 57.310 -0.709 RESID 41 (Q): CB 29.385 29.385 29.986 -0.601 RESID 41 (Q): H 7.956 7.956 7.767 0.189 RESID 42 (E): N 119.728 119.728 116.438 3.290 RESID 42 (E): HA 4.373 4.373 4.318 0.055 RESID 42 (E): CA 57.089 57.089 56.737 0.352 RESID 42 (E): CB 29.355 29.355 31.071 -1.716 RESID 42 (E): H 8.114 8.114 8.506 -0.392 RESID 43 (G): N 108.655 108.655 107.882 0.773 RESID 43 (G): CA 45.623 45.623 45.246 0.377 RESID 43 (G): H 8.325 8.325 8.118 0.207 RESID 44 (G): N 107.872 107.872 108.344 -0.472 RESID 44 (G): CA 45.487 45.487 44.715 0.771 RESID 44 (G): H 8.105 8.105 7.685 0.420 RESID 48 (G): CA 45.395 45.395 43.920 1.475 RESID 49 (P): HA 4.469 4.469 4.493 -0.024 RESID 49 (P): CA 65.430 65.430 64.608 0.822 RESID 49 (P): CB 32.321 32.321 31.917 0.404 RESID 50 (L): N 116.864 116.864 117.421 -0.557 RESID 50 (L): HA 4.202 4.202 4.400 -0.198 RESID 50 (L): CA 57.549 57.549 55.712 1.837 RESID 50 (L): CB 41.699 41.699 40.257 1.442 RESID 50 (L): H 8.336 8.336 8.108 0.228 RESID 51 (Y): N 118.433 118.433 122.013 -3.580 RESID 51 (Y): HA 4.165 4.165 4.231 -0.066 RESID 51 (Y): CA 61.034 61.034 61.299 -0.265 RESID 51 (Y): CB 38.484 38.484 38.983 -0.499 RESID 51 (Y): H 7.765 7.765 7.730 0.035 RESID 52 (F): N 117.945 117.945 119.873 -1.928 RESID 52 (F): HA 4.260 4.260 4.013 0.247 RESID 52 (F): CA 61.251 61.251 61.511 -0.261 RESID 52 (F): CB 39.319 39.319 39.004 0.315 RESID 52 (F): H 7.873 7.873 7.949 -0.076 RESID 53 (V): N 117.468 117.468 117.586 -0.118 RESID 53 (V): HA 3.652 3.652 3.212 0.440 RESID 53 (V): CA 66.298 66.298 64.867 1.431 RESID 53 (V): CB 31.810 31.810 32.021 -0.211 RESID 53 (V): H 7.864 7.864 7.486 0.378 RESID 54 (V): N 116.929 116.929 120.385 -3.456 RESID 54 (V): HA 3.702 3.702 3.703 -0.001 RESID 54 (V): CA 66.067 66.067 65.599 0.468 RESID 54 (V): CB 31.801 31.801 31.279 0.522 RESID 54 (V): H 7.958 7.958 7.404 0.554 RESID 55 (N): N 115.543 115.543 117.753 -2.210 RESID 55 (N): HA 4.630 4.630 4.404 0.226 RESID 55 (N): CA 55.460 55.460 55.349 0.111 RESID 55 (N): CB 39.929 39.929 38.332 1.597 RESID 55 (N): H 7.823 7.823 8.012 -0.189 RESID 56 (V): N 116.125 116.125 117.359 -1.234 RESID 56 (V): HA 4.097 4.097 3.858 0.239 RESID 56 (V): CA 64.139 64.139 63.550 0.589 RESID 56 (V): CB 32.003 32.003 32.562 -0.559 RESID 56 (V): H 7.664 7.664 7.123 0.541 RESID 57 (I): N 116.872 116.872 118.784 -1.912 RESID 57 (I): HA 4.009 4.009 3.925 0.084 RESID 57 (I): CA 63.550 63.550 62.661 0.889 RESID 57 (I): CB 37.763 37.763 37.151 0.612 RESID 57 (I): H 7.587 7.587 7.572 0.015 RESID 58 (E): N 118.190 118.190 120.754 -2.564 RESID 58 (E): HA 4.199 4.199 4.102 0.097 RESID 58 (E): CA 60.305 60.305 62.051 -1.746 RESID 58 (E): H 8.114 8.114 7.650 0.464 RESID 59 (P): HA 4.509 4.509 4.339 0.170 RESID 59 (P): CA 65.562 65.562 65.102 0.460 RESID 59 (P): CB 31.466 31.466 31.252 0.214 RESID 60 (C): N 115.035 115.035 117.717 -2.682 RESID 60 (C): HA 4.268 4.268 4.120 0.148 RESID 60 (C): CA 62.113 62.113 62.714 -0.601 RESID 60 (C): CB 26.990 26.990 27.723 -0.733 RESID 60 (C): H 7.913 7.913 7.649 0.264 RESID 61 (K): N 121.184 121.184 119.895 1.289 RESID 61 (K): HA 4.272 4.272 4.057 0.215 RESID 61 (K): CA 59.089 59.089 59.729 -0.640 RESID 61 (K): CB 32.428 32.428 32.073 0.355 RESID 61 (K): H 8.197 8.197 8.134 0.063 RESID 62 (K): N 118.253 118.253 118.943 -0.690 RESID 62 (K): CA 57.844 57.844 58.836 -0.992 RESID 62 (K): CB 32.090 32.090 32.016 0.074 RESID 62 (K): H 7.982 7.982 7.842 0.140 RESID 63 (F): N 118.763 118.763 119.098 -0.335 RESID 63 (F): HA 4.255 4.255 4.587 -0.332 RESID 63 (F): CA 60.534 60.534 59.330 1.204 RESID 63 (F): CB 39.150 39.150 39.868 -0.718 RESID 63 (F): H 8.155 8.155 7.947 0.208 RESID 64 (S): N 114.881 114.881 117.053 -2.172 RESID 64 (S): HA 4.268 4.268 3.751 0.517 RESID 64 (S): CA 61.588 61.588 61.742 -0.154 RESID 64 (S): CB 63.175 63.175 62.792 0.383 RESID 64 (S): H 8.218 8.218 8.054 0.164 RESID 65 (E): N 120.937 120.937 121.457 -0.520 RESID 65 (E): HA 4.284 4.284 4.057 0.227 RESID 65 (E): CA 58.211 58.211 58.813 -0.602 RESID 65 (E): CB 28.962 28.962 29.103 -0.141 RESID 65 (E): H 8.067 8.067 7.957 0.110 RESID 66 (L): N 118.904 118.904 118.124 0.780 RESID 66 (L): HA 4.263 4.263 4.099 0.164 RESID 66 (L): CA 57.222 57.222 57.137 0.085 RESID 66 (L): CB 42.325 42.325 41.427 0.898 RESID 66 (L): H 8.003 8.003 8.082 -0.079 RESID 67 (T): N 108.190 108.190 113.002 -4.812 RESID 67 (T): HA 4.043 4.043 4.110 -0.067 RESID 67 (T): CA 64.579 64.579 66.266 -1.687 RESID 67 (T): CB 69.410 69.410 68.341 1.069 RESID 67 (T): H 7.783 7.783 7.610 0.173 RESID 68 (G): N 108.141 108.141 107.376 0.765 RESID 68 (G): CA 46.244 46.244 45.380 0.864 RESID 68 (G): H 7.964 7.964 7.458 0.506 RESID 69 (L): N 120.124 120.124 121.236 -1.112 RESID 69 (L): HA 4.352 4.352 4.664 -0.312 RESID 69 (L): CA 56.486 56.486 55.859 0.627 RESID 69 (L): CB 42.374 42.374 42.748 -0.374 RESID 69 (L): H 7.749 7.749 7.501 0.248 RESID 70 (V): N 115.546 115.546 118.150 -2.604 RESID 70 (V): HA 3.935 3.935 3.935 -0.000 RESID 70 (V): CA 63.630 63.630 64.670 -1.040 RESID 70 (V): CB 32.264 32.264 32.210 0.054 RESID 70 (V): H 7.607 7.607 7.581 0.026 RESID 71 (F): N 119.035 119.035 115.794 3.241 RESID 71 (F): HA 4.558 4.558 4.539 0.019 RESID 71 (F): CA 58.547 58.547 59.015 -0.468 RESID 71 (F): CB 39.300 39.300 40.472 -1.172 RESID 71 (F): H 7.618 7.618 7.786 -0.168 RESID 72 (Y): N 118.365 118.365 118.216 0.149 RESID 72 (Y): HA 4.579 4.579 4.586 -0.007 RESID 72 (Y): CA 58.097 58.097 59.204 -1.107 RESID 72 (Y): CB 39.244 39.244 41.098 -1.854 RESID 72 (Y): H 7.740 7.740 8.157 -0.417 RESID 73 (L): N 121.184 121.184 120.587 0.597 RESID 73 (L): HA 4.575 4.575 4.643 -0.068 RESID 73 (L): CA 53.549 53.549 52.037 1.512 RESID 73 (L): CB 42.081 42.081 43.439 -1.358 RESID 73 (L): H 7.713 7.713 7.606 0.107 RESID 74 (P): HA 4.638 4.638 4.649 -0.011 RESID 74 (P): CA 63.204 63.204 62.254 0.950 RESID 74 (P): CB 31.681 31.681 32.398 -0.717 RESID 75 (T): N 113.231 113.231 115.951 -2.720 RESID 75 (T): HA 4.339 4.339 4.057 0.282 RESID 75 (T): CA 62.684 62.684 64.472 -1.788 RESID 75 (T): H 8.217 8.217 8.485 -0.268 RESID 76 (D): N 120.892 120.892 115.935 4.957 RESID 76 (D): HA 4.790 4.790 4.661 0.129 RESID 76 (D): CA 54.239 54.239 53.517 0.722 RESID 76 (D): CB 40.315 40.315 41.674 -1.359 RESID 76 (D): H 8.406 8.406 7.431 0.975 RESID 77 (S): N 115.861 115.861 114.543 1.318 RESID 77 (S): HA 4.345 4.345 4.264 0.081 RESID 77 (S): CA 60.528 60.528 59.983 0.545 RESID 77 (S): CB 63.812 63.812 63.526 0.286 RESID 77 (S): H 8.238 8.238 8.540 -0.302 RESID 78 (G): N 110.440 110.440 106.419 4.021 RESID 78 (G): CA 46.653 46.653 45.229 1.424 RESID 78 (G): H 8.570 8.570 7.717 0.853 RESID 79 (E): N 121.242 121.242 121.228 0.014 RESID 79 (E): HA 4.320 4.320 4.217 0.103 RESID 79 (E): CA 58.018 58.018 58.849 -0.831 RESID 79 (E): CB 29.082 29.082 29.822 -0.740 RESID 79 (E): H 8.237 8.237 8.450 -0.213 RESID 80 (K): N 119.708 119.708 118.638 1.070 RESID 80 (K): HA 4.319 4.319 4.169 0.150 RESID 80 (K): CA 57.881 57.881 58.607 -0.726 RESID 80 (K): CB 32.746 32.746 32.096 0.650 RESID 80 (K): H 8.252 8.252 8.364 -0.112 RESID 81 (M): N 119.849 119.849 117.181 2.668 RESID 81 (M): HA 4.367 4.367 4.344 0.023 RESID 81 (M): CA 57.845 57.845 59.487 -1.642 RESID 81 (M): CB 32.658 32.658 32.175 0.483 RESID 81 (M): H 8.419 8.419 8.006 0.413 RESID 82 (T): N 114.947 114.947 113.871 1.076 RESID 82 (T): HA 4.132 4.132 3.957 0.175 RESID 82 (T): CA 65.377 65.377 66.546 -1.169 RESID 82 (T): CB 69.035 69.035 68.472 0.564 RESID 82 (T): H 8.115 8.115 7.747 0.368 RESID 83 (E): N 121.416 121.416 118.769 2.647 RESID 83 (E): HA 4.373 4.373 4.321 0.052 RESID 83 (E): CA 58.064 58.064 58.692 -0.628 RESID 83 (E): CB 28.942 28.942 29.517 -0.575 RESID 83 (E): H 8.336 8.336 7.846 0.490 RESID 84 (S): N 115.783 115.783 114.113 1.670 RESID 84 (S): HA 4.278 4.278 4.612 -0.334 RESID 84 (S): CA 61.685 61.685 60.400 1.285 RESID 84 (S): H 8.191 8.191 8.042 0.149 RESID 85 (K): N 121.318 121.318 122.715 -1.397 RESID 85 (K): HA 4.085 4.085 4.152 -0.067 RESID 85 (K): CA 59.788 59.788 59.019 0.769 RESID 85 (K): CB 32.430 32.430 32.518 -0.088 RESID 85 (K): H 8.113 8.113 8.252 -0.139 RESID 86 (S): N 115.042 115.042 115.737 -0.695 RESID 86 (S): HA 4.389 4.389 4.253 0.136 RESID 86 (S): CA 61.437 61.437 60.972 0.465 RESID 86 (S): CB 63.116 63.116 62.833 0.283 RESID 86 (S): H 8.066 8.066 7.765 0.301 RESID 87 (V): N 122.920 122.920 121.878 1.042 RESID 87 (V): HA 4.380 4.380 3.795 0.585 RESID 87 (V): CA 66.123 66.123 65.604 0.519 RESID 87 (V): CB 31.379 31.379 31.728 -0.349 RESID 87 (V): H 8.103 8.103 7.622 0.481 RESID 88 (L): N 119.501 119.501 119.570 -0.069 RESID 88 (L): HA 4.122 4.122 3.747 0.375 RESID 88 (L): CA 57.906 57.906 57.741 0.165 RESID 88 (L): CB 41.944 41.944 41.184 0.759 RESID 88 (L): H 8.146 8.146 7.504 0.642 RESID 89 (K): N 120.285 120.285 118.718 1.567 RESID 89 (K): HA 4.095 4.095 4.137 -0.042 RESID 89 (K): CA 59.887 59.887 58.796 1.091 RESID 89 (K): CB 32.226 32.226 32.462 -0.236 RESID 89 (K): H 8.245 8.245 7.387 0.858 RESID 90 (S): N 115.131 115.131 114.506 0.625 RESID 90 (S): HA 4.362 4.362 4.423 -0.061 RESID 90 (S): CA 61.815 61.815 60.054 1.761 RESID 90 (S): H 8.037 8.037 7.708 0.329 RESID 91 (L): N 120.855 120.855 122.132 -1.277 RESID 91 (L): HA 4.148 4.148 4.190 -0.042 RESID 91 (L): CA 58.413 58.413 58.052 0.361 RESID 91 (L): CB 42.175 42.175 41.956 0.219 RESID 91 (L): H 8.445 8.445 7.926 0.519 RESID 92 (T): N 112.933 112.933 115.174 -2.241 RESID 92 (T): HA 3.904 3.904 3.860 0.044 RESID 92 (T): CA 67.390 67.390 66.577 0.813 RESID 92 (T): CB 69.367 69.367 68.243 1.124 RESID 92 (T): H 8.383 8.383 7.606 0.777 RESID 93 (E): N 120.387 120.387 120.242 0.145 RESID 93 (E): CA 59.487 59.487 59.540 -0.053 RESID 93 (E): CB 29.145 29.145 29.410 -0.265 RESID 93 (E): H 7.971 7.971 8.419 -0.448 RESID 94 (K): N 118.470 118.470 117.647 0.823 RESID 94 (K): HA 4.166 4.166 4.107 0.059 RESID 94 (K): CA 59.046 59.046 58.472 0.574 RESID 94 (K): CB 32.347 32.347 32.569 -0.222 RESID 94 (K): H 7.804 7.804 7.901 -0.097 RESID 95 (L): N 118.397 118.397 118.950 -0.553 RESID 95 (L): HA 4.159 4.159 4.294 -0.135 RESID 95 (L): CA 57.877 57.877 56.159 1.718 RESID 95 (L): CB 41.949 41.949 42.119 -0.170 RESID 95 (L): H 8.256 8.256 7.707 0.549 RESID 96 (K): N 117.747 117.747 119.773 -2.026 RESID 96 (K): HA 3.940 3.940 4.008 -0.068 RESID 96 (K): CA 60.282 60.282 59.634 0.648 RESID 96 (K): CB 32.349 32.349 31.844 0.505 RESID 96 (K): H 8.105 8.105 8.452 -0.347 RESID 97 (K): N 116.451 116.451 119.582 -3.131 RESID 97 (K): HA 4.167 4.167 4.183 -0.016 RESID 97 (K): CA 58.543 58.543 57.615 0.928 RESID 97 (K): CB 32.151 32.151 32.009 0.142 RESID 97 (K): H 7.520 7.520 7.553 -0.033 RESID 98 (I): N 117.587 117.587 122.219 -4.632 RESID 98 (I): HA 3.930 3.930 3.798 0.132 RESID 98 (I): CA 64.299 64.299 63.778 0.521 RESID 98 (I): CB 37.749 37.749 38.002 -0.253 RESID 98 (I): H 7.782 7.782 7.721 0.061 RESID 99 (V): N 116.989 116.989 119.079 -2.090 RESID 99 (V): HA 3.825 3.825 3.728 0.097 RESID 99 (V): CA 65.963 65.963 65.624 0.339 RESID 99 (V): CB 31.482 31.482 31.142 0.340 RESID 99 (V): H 7.917 7.917 7.521 0.396 RESID 100 (E): N 116.782 116.782 118.710 -1.928 RESID 100 (E): HA 4.213 4.213 4.223 -0.010 RESID 100 (E): CA 57.974 57.974 57.728 0.246 RESID 100 (E): CB 28.923 28.923 30.504 -1.581 RESID 100 (E): H 7.702 7.702 8.158 -0.456 RESID 101 (L): N 118.218 118.218 119.880 -1.662 RESID 101 (L): HA 4.155 4.155 4.399 -0.244 RESID 101 (L): CA 55.736 55.736 56.387 -0.651 RESID 101 (L): CB 43.039 43.039 43.995 -0.956 RESID 101 (L): H 7.751 7.751 7.812 -0.061 RESID 102 (I): N 119.412 119.412 117.979 1.433 RESID 102 (I): HA 3.727 3.727 4.458 -0.731 RESID 102 (I): CA 61.809 61.809 58.465 3.344 RESID 102 (I): H 7.559 7.559 7.779 -0.220 RESID 103 (P): HA 4.587 4.587 4.600 -0.013 RESID 103 (P): CA 64.289 64.289 62.855 1.434 RESID 103 (P): CB 31.886 31.886 32.042 -0.156 RESID 104 (S): N 112.794 112.794 121.215 -8.421 RESID 104 (S): HA 4.571 4.571 4.385 0.186 RESID 104 (S): CA 59.286 59.286 60.333 -1.047 RESID 104 (S): CB 63.849 63.849 63.886 -0.037 RESID 104 (S): H 8.100 8.100 8.875 -0.775 RESID 105 (T): N 114.655 114.655 111.020 3.635 RESID 105 (T): HA 4.318 4.318 4.519 -0.201 RESID 105 (T): CA 64.056 64.056 61.230 2.826 RESID 105 (T): CB 69.861 69.861 71.235 -1.374 RESID 105 (T): H 8.186 8.186 7.998 0.188 RESID 106 (S): N 116.165 116.165 115.422 0.743 RESID 106 (S): HA 4.344 4.344 4.822 -0.478 RESID 106 (S): CA 60.864 60.864 58.763 2.101 RESID 106 (S): CB 63.462 63.462 63.482 -0.020 RESID 106 (S): H 8.200 8.200 8.360 -0.160 RESID 107 (S): N 116.732 116.732 118.005 -1.273 RESID 107 (S): HA 4.413 4.413 4.603 -0.190 RESID 107 (S): CA 60.051 60.051 59.342 0.709 RESID 107 (S): CB 63.921 63.921 63.852 0.069 RESID 107 (S): H 8.114 8.114 7.756 0.358 RESID 108 (A): N 122.523 122.523 123.907 -1.384 RESID 108 (A): HA 4.434 4.434 4.397 0.037 RESID 108 (A): CA 53.482 53.482 54.068 -0.586 RESID 108 (A): CB 19.331 19.331 18.671 0.660 RESID 108 (A): H 8.022 8.022 7.745 0.277 RESID 109 (V): N 117.146 117.146 120.764 -3.618 RESID 109 (V): HA 3.788 3.788 3.688 0.100 RESID 109 (V): CA 66.835 66.835 68.065 -1.230 RESID 109 (V): H 7.829 7.829 8.294 -0.465 RESID 110 (P): HA 4.480 4.480 4.319 0.161 RESID 110 (P): CA 65.445 65.445 65.277 0.168 RESID 110 (P): CB 31.379 31.379 31.149 0.230 RESID 111 (L): N 117.393 117.393 118.972 -1.579 RESID 111 (L): HA 4.213 4.213 4.285 -0.072 RESID 111 (L): CA 57.782 57.782 56.852 0.930 RESID 111 (L): CB 42.448 42.448 41.885 0.563 RESID 111 (L): H 7.538 7.538 7.129 0.409 RESID 112 (I): N 117.001 117.001 119.961 -2.960 RESID 112 (I): HA 4.001 4.001 3.993 0.008 RESID 112 (I): CA 64.626 64.626 63.760 0.866 RESID 112 (I): H 8.118 8.118 8.599 -0.481 RESID 113 (G): N 106.840 106.840 107.329 -0.489 RESID 113 (G): CA 47.772 47.772 47.032 0.740 RESID 113 (G): H 8.409 8.409 8.165 0.244 RESID 114 (K): N 120.736 120.736 121.226 -0.490 RESID 114 (K): HA 4.120 4.120 4.165 -0.045 RESID 114 (K): CA 59.138 59.138 58.494 0.644 RESID 114 (K): H 7.847 7.847 7.447 0.400 RESID 115 (Y): N 117.055 117.055 119.589 -2.534 RESID 115 (Y): HA 4.272 4.272 4.236 0.036 RESID 115 (Y): CA 60.430 60.430 61.746 -1.316 RESID 115 (Y): H 7.891 7.891 7.398 0.493 RESID 116 (M): H 8.170 8.170 8.092 0.078 RESID 117 (L): N 117.768 117.768 119.168 -1.400 RESID 117 (L): HA 3.909 3.909 4.125 -0.216 RESID 117 (L): CA 58.594 58.594 57.079 1.515 RESID 117 (L): CB 41.336 41.336 41.854 -0.518 RESID 117 (L): H 7.781 7.781 7.426 0.355 RESID 118 (F): N 118.204 118.204 118.933 -0.729 RESID 118 (F): HA 4.428 4.428 4.164 0.264 RESID 118 (F): CA 60.735 60.735 61.691 -0.957 RESID 118 (F): H 8.024 8.024 7.962 0.062 RESID 119 (T): N 114.941 114.941 113.683 1.258 RESID 119 (T): HA 3.972 3.972 4.144 -0.172 RESID 119 (T): CA 67.518 67.518 66.463 1.055 RESID 119 (T): CB 69.194 69.194 68.680 0.514 RESID 119 (T): H 8.171 8.171 7.719 0.452 RESID 120 (K): N 121.758 121.758 121.698 0.060 RESID 120 (K): HA 3.980 3.980 4.065 -0.085 RESID 120 (K): CA 60.810 60.810 59.075 1.735 RESID 120 (K): CB 32.515 32.515 32.351 0.164 RESID 120 (K): H 8.359 8.359 7.512 0.847 RESID 121 (E): N 117.504 117.504 118.120 -0.616 RESID 121 (E): HA 4.214 4.214 4.073 0.141 RESID 121 (E): CA 59.240 59.240 58.920 0.320 RESID 121 (E): CB 28.383 28.383 29.711 -1.328 RESID 121 (E): H 8.222 8.222 8.082 0.141 RESID 122 (F): N 121.586 121.586 120.105 1.481 RESID 122 (F): HA 4.294 4.294 4.206 0.088 RESID 122 (F): CA 61.574 61.574 61.068 0.506 RESID 122 (F): CB 39.359 39.359 39.127 0.232 RESID 122 (F): H 8.562 8.562 7.672 0.890 RESID 123 (V): N 121.558 121.558 118.616 2.942 RESID 123 (V): HA 3.516 3.516 3.672 -0.156 RESID 123 (V): CA 67.608 67.608 65.865 1.743 RESID 123 (V): CB 31.461 31.461 31.314 0.147 RESID 123 (V): H 8.784 8.784 7.579 1.205 RESID 124 (E): N 118.314 118.314 120.469 -2.155 RESID 124 (E): HA 4.042 4.042 3.956 0.086 RESID 124 (E): CA 60.207 60.207 59.114 1.093 RESID 124 (E): CB 28.425 28.425 28.988 -0.563 RESID 124 (E): H 8.564 8.564 7.916 0.648 RESID 125 (S): N 114.779 114.779 115.579 -0.800 RESID 125 (S): HA 4.265 4.265 4.004 0.261 RESID 125 (S): CA 62.342 62.342 60.869 1.473 RESID 125 (S): CB 63.162 63.162 62.754 0.408 RESID 125 (S): H 8.348 8.348 8.022 0.326 RESID 126 (S): N 118.464 118.464 117.563 0.901 RESID 126 (S): HA 4.069 4.069 4.353 -0.284 RESID 126 (S): CA 62.846 62.846 61.733 1.113 RESID 126 (S): H 8.144 8.144 7.944 0.201 RESID 127 (I): N 124.705 124.705 117.028 7.677 RESID 127 (I): HA 3.681 3.681 4.103 -0.422 RESID 127 (I): CA 65.641 65.641 63.160 2.481 RESID 127 (I): CB 38.034 38.034 37.518 0.516 RESID 127 (I): H 8.280 8.280 7.403 0.877 RESID 128 (K): N 119.907 119.907 120.399 -0.492 RESID 128 (K): CA 59.885 59.885 58.896 0.989 RESID 128 (K): CB 32.248 32.248 32.618 -0.370 RESID 128 (K): H 7.741 7.741 7.495 0.246 RESID 129 (I): N 118.807 118.807 118.090 0.717 RESID 129 (I): HA 4.107 4.107 4.027 0.080 RESID 129 (I): CA 64.392 64.392 64.050 0.342 RESID 129 (I): CB 38.050 38.050 38.551 -0.501 RESID 129 (I): H 8.215 8.215 7.720 0.495 RESID 130 (T): N 117.328 117.328 114.267 3.061 RESID 130 (T): HA 3.921 3.921 3.900 0.021 RESID 130 (T): CA 68.210 68.210 66.151 2.059 RESID 130 (T): H 7.988 7.988 7.949 0.039 RESID 131 (E): N 118.968 118.968 121.601 -2.633 RESID 131 (E): HA 3.978 3.978 4.072 -0.094 RESID 131 (E): CA 59.600 59.600 58.944 0.655 RESID 131 (E): H 8.439 8.439 8.048 0.391 RESID 132 (E): N 118.712 118.712 119.077 -0.365 RESID 132 (E): HA 4.226 4.226 4.302 -0.076 RESID 132 (E): CA 59.267 59.267 58.112 1.155 RESID 132 (E): CB 28.619 28.619 29.866 -1.247 RESID 132 (E): H 7.987 7.987 7.765 0.222 RESID 133 (V): N 120.060 120.060 120.819 -0.759 RESID 133 (V): HA 3.867 3.867 3.984 -0.117 RESID 133 (V): CA 66.330 66.330 64.785 1.545 RESID 133 (V): CB 32.156 32.156 32.162 -0.006 RESID 133 (V): H 8.341 8.341 7.981 0.360 RESID 134 (I): N 119.699 119.699 121.308 -1.609 RESID 134 (I): HA 3.860 3.860 4.002 -0.142 RESID 134 (I): CA 65.184 65.184 63.732 1.452 RESID 134 (I): CB 37.902 37.902 37.715 0.187 RESID 134 (I): H 8.331 8.331 7.780 0.551 RESID 135 (N): N 117.396 117.396 116.433 0.963 RESID 135 (N): HA 4.675 4.675 4.596 0.079 RESID 135 (N): CA 55.505 55.505 55.880 -0.375 RESID 135 (N): CB 39.127 39.127 38.821 0.306 RESID 135 (N): H 8.318 8.318 7.922 0.396 RESID 136 (T): N 111.419 111.419 113.401 -1.982 RESID 136 (T): HA 4.308 4.308 4.250 0.058 RESID 136 (T): CA 63.872 63.872 65.573 -1.701 RESID 136 (T): CB 69.779 69.779 69.292 0.487 RESID 136 (T): H 8.006 8.006 7.575 0.431 RESID 137 (H): N 118.612 118.612 121.671 -3.059 RESID 137 (H): HA 4.703 4.703 4.395 0.308 RESID 137 (H): CA 56.460 56.460 59.487 -3.027 RESID 137 (H): CB 28.712 28.712 30.088 -1.376 RESID 137 (H): H 8.013 8.013 8.418 -0.405 RESID 138 (H): N 118.709 118.709 117.893 0.816 RESID 138 (H): HA 4.826 4.826 4.333 0.493 RESID 138 (H): CA 55.514 55.514 57.422 -1.908 RESID 138 (H): CB 29.246 29.246 30.729 -1.483 RESID 138 (H): H 8.169 8.169 7.633 0.536 RESID 139 (R): N 123.025 123.025 119.503 3.522 RESID 139 (R): HA 4.566 4.566 3.890 0.676 RESID 139 (R): CA 56.394 56.394 58.373 -1.979 RESID 139 (R): CB 31.021 31.021 30.831 0.190 RESID 139 (R): H 8.419 8.419 7.800 0.619 N HA C CA CB H RESID 9 (A): -2.139 -0.033 ----- 0.486 -1.208 -0.114 RESID 10 (M): 2.253 0.155 ----- 0.093 -0.261 0.206 RESID 11 (V): 6.209 -0.089 ----- 1.346 -0.372 0.348 RESID 12 (I): -0.836 0.013 ----- 1.605 -0.648 -0.000 RESID 13 (D): -0.430 -0.155 ----- 1.534 -1.350 0.461 RESID 14 (H): -1.509 0.112 ----- 0.941 -1.421 0.153 RESID 15 (I): 1.966 -0.237 ----- 3.977 0.663 0.607 RESID 16 (L): -3.598 1.144 ----- -0.209 ----- 0.906 RESID 17 (K): 0.883 0.087 ----- 0.790 0.393 0.039 RESID 18 (C): -1.363 0.133 ----- -0.103 -1.119 -0.142 RESID 19 (V): -1.009 -0.251 ----- 2.018 0.048 0.837 RESID 20 (F): -0.006 -0.019 ----- 0.803 -0.126 0.035 RESID 21 (D): -1.626 -0.047 ----- 0.178 -0.751 0.778 RESID 22 (K): -1.181 0.091 ----- -0.273 -0.150 0.172 RESID 23 (I): -1.092 0.200 ----- 0.098 ----- 0.723 RESID 24 (C): 1.876 -0.196 ----- 1.671 -0.527 0.463 RESID 25 (K): -2.502 ----- ----- -0.232 -0.272 0.187 RESID 26 (I): -0.171 0.307 ----- -0.112 -0.348 -0.391 RESID 27 (G): 2.246 ----- ----- -0.309 ----- 0.693 RESID 28 (T): 0.872 -0.398 ----- 0.764 0.060 0.447 RESID 29 (E): -2.311 ----- ----- -1.693 0.166 0.322 RESID 30 (S): 0.423 0.115 ----- -0.155 ----- 0.448 RESID 31 (V): 2.933 0.106 ----- 0.149 0.799 0.855 RESID 32 (E): -0.203 0.215 ----- -1.436 -0.695 0.785 RESID 33 (A): 0.586 0.329 ----- 0.477 1.393 0.733 RESID 34 (G): -0.907 ----- ----- 0.689 ----- 0.530 RESID 35 (R): -0.944 0.015 ----- 1.392 0.528 0.578 RESID 36 (L): -2.138 0.094 ----- -0.047 0.693 -0.672 RESID 37 (I): -0.980 0.181 ----- 0.097 0.275 0.324 RESID 38 (E): 1.151 0.300 ----- -1.252 -0.498 0.551 RESID 39 (L): 0.748 0.166 ----- -0.058 1.227 0.376 RESID 40 (S): 1.270 0.145 ----- -0.183 0.493 0.404 RESID 41 (Q): 2.272 0.164 ----- -0.709 -0.601 0.189 RESID 42 (E): 3.290 0.055 ----- 0.352 -1.716 -0.392 RESID 43 (G): 0.773 ----- ----- 0.377 ----- 0.207 RESID 44 (G): -0.472 ----- ----- 0.771 ----- 0.420 RESID 48 (G): ----- ----- ----- 1.475 ----- ----- RESID 49 (P): ----- -0.024 ----- 0.822 0.404 ----- RESID 50 (L): -0.557 -0.198 ----- 1.837 1.442 0.228 RESID 51 (Y): -3.580 -0.066 ----- -0.265 -0.499 0.035 RESID 52 (F): -1.928 0.247 ----- -0.261 0.315 -0.076 RESID 53 (V): -0.118 0.440 ----- 1.431 -0.211 0.378 RESID 54 (V): -3.456 -0.001 ----- 0.468 0.522 0.554 RESID 55 (N): -2.210 0.226 ----- 0.111 1.597 -0.189 RESID 56 (V): -1.234 0.239 ----- 0.589 -0.559 0.541 RESID 57 (I): -1.912 0.084 ----- 0.889 0.612 0.015 RESID 58 (E): -2.564 0.097 ----- -1.746 ----- 0.464 RESID 59 (P): ----- 0.170 ----- 0.460 0.214 ----- RESID 60 (C): -2.682 0.148 ----- -0.601 -0.733 0.264 RESID 61 (K): 1.289 0.215 ----- -0.640 0.355 0.063 RESID 62 (K): -0.690 ----- ----- -0.992 0.074 0.140 RESID 63 (F): -0.335 -0.332 ----- 1.204 -0.718 0.208 RESID 64 (S): -2.172 0.517 ----- -0.154 0.383 0.164 RESID 65 (E): -0.520 0.227 ----- -0.602 -0.141 0.110 RESID 66 (L): 0.780 0.164 ----- 0.085 0.898 -0.079 RESID 67 (T): -4.812 -0.067 ----- -1.687 1.069 0.173 RESID 68 (G): 0.765 ----- ----- 0.864 ----- 0.506 RESID 69 (L): -1.112 -0.312 ----- 0.627 -0.374 0.248 RESID 70 (V): -2.604 -0.000 ----- -1.040 0.054 0.026 RESID 71 (F): 3.241 0.019 ----- -0.468 -1.172 -0.168 RESID 72 (Y): 0.149 -0.007 ----- -1.107 -1.854 -0.417 RESID 73 (L): 0.597 -0.068 ----- 1.512 -1.358 0.107 RESID 74 (P): ----- -0.011 ----- 0.950 -0.717 ----- RESID 75 (T): -2.720 0.282 ----- -1.788 ----- -0.268 RESID 76 (D): 4.957 0.129 ----- 0.722 -1.359 0.975 RESID 77 (S): 1.318 0.081 ----- 0.545 0.286 -0.302 RESID 78 (G): 4.021 ----- ----- 1.424 ----- 0.853 RESID 79 (E): 0.014 0.103 ----- -0.831 -0.740 -0.213 RESID 80 (K): 1.070 0.150 ----- -0.726 0.650 -0.112 RESID 81 (M): 2.668 0.023 ----- -1.642 0.483 0.413 RESID 82 (T): 1.076 0.175 ----- -1.169 0.564 0.368 RESID 83 (E): 2.647 0.052 ----- -0.628 -0.575 0.490 RESID 84 (S): 1.670 -0.334 ----- 1.285 ----- 0.149 RESID 85 (K): -1.397 -0.067 ----- 0.769 -0.088 -0.139 RESID 86 (S): -0.695 0.136 ----- 0.465 0.283 0.301 RESID 87 (V): 1.042 0.585 ----- 0.519 -0.349 0.481 RESID 88 (L): -0.069 0.375 ----- 0.165 0.759 0.642 RESID 89 (K): 1.567 -0.042 ----- 1.091 -0.236 0.858 RESID 90 (S): 0.625 -0.061 ----- 1.761 ----- 0.329 RESID 91 (L): -1.277 -0.042 ----- 0.361 0.219 0.519 RESID 92 (T): -2.241 0.044 ----- 0.813 1.124 0.777 RESID 93 (E): 0.145 ----- ----- -0.053 -0.265 -0.448 RESID 94 (K): 0.823 0.059 ----- 0.574 -0.222 -0.097 RESID 95 (L): -0.553 -0.135 ----- 1.718 -0.170 0.549 RESID 96 (K): -2.026 -0.068 ----- 0.648 0.505 -0.347 RESID 97 (K): -3.131 -0.016 ----- 0.928 0.142 -0.033 RESID 98 (I): -4.632 0.132 ----- 0.521 -0.253 0.061 RESID 99 (V): -2.090 0.097 ----- 0.339 0.340 0.396 RESID 100 (E): -1.928 -0.010 ----- 0.246 -1.581 -0.456 RESID 101 (L): -1.662 -0.244 ----- -0.651 -0.956 -0.061 RESID 102 (I): 1.433 -0.731 ----- 3.344 ----- -0.220 RESID 103 (P): ----- -0.013 ----- 1.434 -0.156 ----- RESID 104 (S): -8.421 0.186 ----- -1.047 -0.037 -0.775 RESID 105 (T): 3.635 -0.201 ----- 2.826 -1.374 0.188 RESID 106 (S): 0.743 -0.478 ----- 2.101 -0.020 -0.160 RESID 107 (S): -1.273 -0.190 ----- 0.709 0.069 0.358 RESID 108 (A): -1.384 0.037 ----- -0.586 0.660 0.277 RESID 109 (V): -3.618 0.100 ----- -1.230 ----- -0.465 RESID 110 (P): ----- 0.161 ----- 0.168 0.230 ----- RESID 111 (L): -1.579 -0.072 ----- 0.930 0.563 0.409 RESID 112 (I): -2.960 0.008 ----- 0.866 ----- -0.481 RESID 113 (G): -0.489 ----- ----- 0.740 ----- 0.244 RESID 114 (K): -0.490 -0.045 ----- 0.644 ----- 0.400 RESID 115 (Y): -2.534 0.036 ----- -1.316 ----- 0.493 RESID 116 (M): ----- ----- ----- ----- ----- 0.078 RESID 117 (L): -1.400 -0.216 ----- 1.515 -0.518 0.355 RESID 118 (F): -0.729 0.264 ----- -0.957 ----- 0.062 RESID 119 (T): 1.258 -0.172 ----- 1.055 0.514 0.452 RESID 120 (K): 0.060 -0.085 ----- 1.735 0.164 0.847 RESID 121 (E): -0.616 0.141 ----- 0.320 -1.328 0.141 RESID 122 (F): 1.481 0.088 ----- 0.506 0.232 0.890 RESID 123 (V): 2.942 -0.156 ----- 1.743 0.147 1.205 RESID 124 (E): -2.155 0.086 ----- 1.093 -0.563 0.648 RESID 125 (S): -0.800 0.261 ----- 1.473 0.408 0.326 RESID 126 (S): 0.901 -0.284 ----- 1.113 ----- 0.201 RESID 127 (I): 7.677 -0.422 ----- 2.481 0.516 0.877 RESID 128 (K): -0.492 ----- ----- 0.989 -0.370 0.246 RESID 129 (I): 0.717 0.080 ----- 0.342 -0.501 0.495 RESID 130 (T): 3.061 0.021 ----- 2.059 ----- 0.039 RESID 131 (E): -2.633 -0.094 ----- 0.655 ----- 0.391 RESID 132 (E): -0.365 -0.076 ----- 1.155 -1.247 0.222 RESID 133 (V): -0.759 -0.117 ----- 1.545 -0.006 0.360 RESID 134 (I): -1.609 -0.142 ----- 1.452 0.187 0.551 RESID 135 (N): 0.963 0.079 ----- -0.375 0.306 0.396 RESID 136 (T): -1.982 0.058 ----- -1.701 0.487 0.431 RESID 137 (H): -3.059 0.308 ----- -3.027 -1.376 -0.405 RESID 138 (H): 0.816 0.493 ----- -1.908 -1.483 0.536 RESID 139 (R): 3.522 0.676 ----- -1.979 0.190 0.619 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 121 Average Difference: 0.267 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 131 Average Difference: -0.064 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 128 Average Difference: -0.362 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 104 Average Difference: 0.120 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 123 Average Difference: -0.258 +/- 0.378 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.356 0.382 RESID 8 (H): CA 55.776 55.776 55.725 0.051 RESID 8 (H): CB 29.344 29.344 28.913 0.431 RESID 8 (H): H 8.686 8.686 8.398 0.288 RESID 9 (A): N 124.079 124.079 126.519 -2.440 RESID 9 (A): HA 4.387 4.387 4.136 0.251 RESID 9 (A): CA 53.287 53.287 53.393 -0.106 RESID 9 (A): CB 19.175 19.175 19.425 -0.250 RESID 9 (A): H 8.457 8.457 8.193 0.264 RESID 10 (M): N 120.430 120.430 119.043 1.387 RESID 10 (M): HA 4.390 4.390 4.063 0.327 RESID 10 (M): CA 57.753 57.753 58.505 -0.753 RESID 10 (M): CB 32.355 32.355 33.469 -1.114 RESID 10 (M): H 8.545 8.545 8.043 0.502 RESID 11 (V): N 119.159 119.159 115.376 3.783 RESID 11 (V): HA 4.016 4.016 3.679 0.337 RESID 11 (V): CA 65.271 65.271 63.743 1.528 RESID 11 (V): CB 31.611 31.611 31.673 -0.062 RESID 11 (V): H 8.339 8.339 7.933 0.406 RESID 12 (I): N 119.461 119.461 118.807 0.654 RESID 12 (I): HA 3.953 3.953 3.863 0.090 RESID 12 (I): CA 64.334 64.334 62.586 1.748 RESID 12 (I): CB 37.496 37.496 38.485 -0.989 RESID 12 (I): H 7.705 7.705 7.578 0.127 RESID 13 (D): N 119.460 119.460 119.619 -0.159 RESID 13 (D): HA 4.384 4.384 4.534 -0.150 RESID 13 (D): CA 57.524 57.524 56.157 1.367 RESID 13 (D): CB 39.412 39.412 40.913 -1.501 RESID 13 (D): H 8.172 8.172 7.615 0.557 RESID 14 (H): N 116.421 116.421 116.666 -0.245 RESID 14 (H): HA 4.540 4.540 4.501 0.039 RESID 14 (H): CA 58.748 58.748 56.901 1.847 RESID 14 (H): CB 28.652 28.652 30.205 -1.553 RESID 14 (H): H 8.138 8.138 8.111 0.027 RESID 15 (I): N 119.970 119.970 119.058 0.912 RESID 15 (I): HA 3.808 3.808 3.927 -0.119 RESID 15 (I): CA 65.404 65.404 63.597 1.807 RESID 15 (I): CB 37.787 37.787 38.041 -0.254 RESID 15 (I): H 8.224 8.224 7.309 0.915 RESID 16 (L): N 118.635 118.635 122.196 -3.561 RESID 16 (L): HA 3.992 3.992 2.566 1.426 RESID 16 (L): CA 58.786 58.786 58.414 0.372 RESID 16 (L): H 8.480 8.480 7.928 0.552 RESID 17 (K): N 118.257 118.257 117.028 1.229 RESID 17 (K): HA 4.094 4.094 3.995 0.099 RESID 17 (K): CA 59.882 59.882 59.121 0.761 RESID 17 (K): CB 32.216 32.216 31.598 0.618 RESID 17 (K): H 8.098 8.098 8.251 -0.153 RESID 18 (C): N 117.220 117.220 118.570 -1.350 RESID 18 (C): HA 4.329 4.329 4.256 0.073 RESID 18 (C): CA 63.218 63.218 62.855 0.363 RESID 18 (C): CB 26.822 26.822 27.832 -1.010 RESID 18 (C): H 7.899 7.899 7.831 0.068 RESID 19 (V): N 118.929 118.929 119.635 -0.706 RESID 19 (V): HA 3.725 3.725 3.931 -0.206 RESID 19 (V): CA 67.080 67.080 65.085 1.995 RESID 19 (V): CB 32.057 32.057 32.284 -0.227 RESID 19 (V): H 8.352 8.352 7.674 0.678 RESID 20 (F): N 120.244 120.244 119.513 0.731 RESID 20 (F): HA 4.274 4.274 4.233 0.041 RESID 20 (F): CA 61.626 61.626 60.462 1.164 RESID 20 (F): CB 39.080 39.080 39.635 -0.555 RESID 20 (F): H 8.791 8.791 8.689 0.102 RESID 21 (D): N 118.761 118.761 120.004 -1.243 RESID 21 (D): HA 4.363 4.363 4.429 -0.066 RESID 21 (D): CA 57.517 57.517 57.272 0.245 RESID 21 (D): CB 40.068 40.068 40.906 -0.838 RESID 21 (D): H 8.705 8.705 7.956 0.749 RESID 22 (K): N 118.200 118.200 119.611 -1.411 RESID 22 (K): HA 4.194 4.194 4.156 0.038 RESID 22 (K): CA 58.593 58.593 59.093 -0.500 RESID 22 (K): CB 32.299 32.299 32.454 -0.155 RESID 22 (K): H 7.810 7.810 7.842 -0.032 RESID 23 (I): N 118.534 118.534 119.915 -1.381 RESID 23 (I): HA 3.781 3.781 3.909 -0.128 RESID 23 (I): CA 65.096 65.096 64.991 0.105 RESID 23 (I): H 8.351 8.351 7.754 0.597 RESID 24 (C): N 117.155 117.155 115.187 1.968 RESID 24 (C): HA 4.049 4.049 4.240 -0.191 RESID 24 (C): CA 63.499 63.499 62.759 0.740 RESID 24 (C): CB 26.626 26.626 27.775 -1.149 RESID 24 (C): H 8.203 8.203 7.923 0.280 RESID 25 (K): N 119.995 119.995 122.142 -2.147 RESID 25 (K): CA 58.762 58.762 59.168 -0.406 RESID 25 (K): CB 32.385 32.385 32.722 -0.337 RESID 25 (K): H 7.760 7.760 7.299 0.461 RESID 26 (I): N 119.168 119.168 115.928 3.240 RESID 26 (I): HA 3.974 3.974 3.645 0.329 RESID 26 (I): CA 64.106 64.106 64.296 -0.190 RESID 26 (I): CB 37.556 37.556 36.830 0.726 RESID 26 (I): H 8.055 8.055 8.372 -0.317 RESID 27 (G): N 108.257 108.257 107.443 0.814 RESID 27 (G): CA 46.989 46.989 47.437 -0.448 RESID 27 (G): H 8.568 8.568 7.835 0.733 RESID 28 (T): N 112.727 112.727 116.049 -3.322 RESID 28 (T): HA 3.912 3.912 3.971 -0.059 RESID 28 (T): CA 64.717 64.717 65.989 -1.272 RESID 28 (T): CB 69.375 69.375 68.171 1.204 RESID 28 (T): H 8.059 8.059 7.726 0.333 RESID 29 (E): N 120.068 120.068 119.000 1.068 RESID 29 (E): CA 57.604 57.604 58.797 -1.193 RESID 29 (E): CB 29.093 29.093 29.585 -0.492 RESID 29 (E): H 8.113 8.113 7.545 0.568 RESID 30 (S): N 114.882 114.882 115.424 -0.542 RESID 30 (S): HA 4.374 4.374 4.208 0.166 RESID 30 (S): CA 60.353 60.353 60.739 -0.386 RESID 30 (S): H 8.060 8.060 7.739 0.321 RESID 31 (V): N 122.098 122.098 120.418 1.680 RESID 31 (V): HA 4.017 4.017 3.750 0.267 RESID 31 (V): CA 64.627 64.627 65.870 -1.243 RESID 31 (V): CB 31.985 31.985 31.101 0.884 RESID 31 (V): H 8.127 8.127 8.437 -0.310 RESID 32 (E): N 120.280 120.280 119.852 0.428 RESID 32 (E): HA 4.318 4.318 4.093 0.225 RESID 32 (E): CA 57.887 57.887 59.389 -1.502 RESID 32 (E): CB 28.653 28.653 29.355 -0.702 RESID 32 (E): H 8.243 8.243 7.491 0.752 RESID 33 (A): N 121.715 121.715 121.785 -0.070 RESID 33 (A): HA 4.189 4.189 3.937 0.252 RESID 33 (A): CA 54.724 54.724 54.286 0.438 RESID 33 (A): CB 18.728 18.728 18.014 0.714 RESID 33 (A): H 8.218 8.218 7.413 0.805 RESID 34 (G): N 104.656 104.656 105.294 -0.638 RESID 34 (G): CA 47.074 47.074 46.001 1.073 RESID 34 (G): H 8.308 8.308 7.914 0.394 RESID 35 (R): N 119.958 119.958 120.851 -0.893 RESID 35 (R): HA 4.276 4.276 4.354 -0.078 RESID 35 (R): CA 58.025 58.025 55.862 2.163 RESID 35 (R): CB 30.289 30.289 29.408 0.881 RESID 35 (R): H 7.975 7.975 7.351 0.624 RESID 36 (L): N 118.931 118.931 121.385 -2.454 RESID 36 (L): HA 4.224 4.224 4.166 0.058 RESID 36 (L): CA 57.803 57.803 57.641 0.162 RESID 36 (L): CB 42.193 42.193 41.448 0.745 RESID 36 (L): H 7.958 7.958 8.484 -0.526 RESID 37 (I): N 118.087 118.087 117.938 0.149 RESID 37 (I): HA 3.931 3.931 3.709 0.222 RESID 37 (I): CA 63.859 63.859 63.298 0.561 RESID 37 (I): CB 38.039 38.039 37.679 0.360 RESID 37 (I): H 7.904 7.904 7.659 0.245 RESID 38 (E): N 120.989 120.989 120.724 0.265 RESID 38 (E): HA 4.231 4.231 4.060 0.171 RESID 38 (E): CA 58.445 58.445 59.336 -0.891 RESID 38 (E): CB 29.011 29.011 29.451 -0.440 RESID 38 (E): H 8.041 8.041 7.462 0.580 RESID 39 (L): N 120.111 120.111 120.491 -0.380 RESID 39 (L): HA 4.271 4.271 4.093 0.178 RESID 39 (L): CA 57.411 57.411 57.346 0.065 RESID 39 (L): CB 42.295 42.295 41.575 0.720 RESID 39 (L): H 8.173 8.173 7.941 0.232 RESID 40 (S): N 113.806 113.806 112.428 1.378 RESID 40 (S): HA 4.312 4.312 4.272 0.040 RESID 40 (S): CA 60.406 60.406 60.294 0.112 RESID 40 (S): CB 63.646 63.646 63.576 0.070 RESID 40 (S): H 8.031 8.031 7.718 0.313 RESID 41 (Q): N 120.139 120.139 119.742 0.397 RESID 41 (Q): HA 4.396 4.396 4.088 0.308 RESID 41 (Q): CA 56.601 56.601 56.716 -0.115 RESID 41 (Q): CB 29.385 29.385 27.599 1.786 RESID 41 (Q): H 7.956 7.956 7.498 0.458 RESID 42 (E): N 119.728 119.728 124.138 -4.410 RESID 42 (E): HA 4.373 4.373 4.498 -0.125 RESID 42 (E): CA 57.089 57.089 56.063 1.026 RESID 42 (E): CB 29.355 29.355 30.030 -0.676 RESID 42 (E): H 8.114 8.114 8.234 -0.120 RESID 43 (G): N 108.655 108.655 109.307 -0.652 RESID 43 (G): CA 45.623 45.623 45.295 0.328 RESID 43 (G): H 8.325 8.325 8.465 -0.140 RESID 44 (G): N 107.872 107.872 108.223 -0.351 RESID 44 (G): CA 45.487 45.487 44.565 0.922 RESID 44 (G): H 8.105 8.105 7.878 0.227 RESID 48 (G): CA 45.395 45.395 44.059 1.336 RESID 49 (P): HA 4.469 4.469 4.640 -0.171 RESID 49 (P): CA 65.430 65.430 64.085 1.345 RESID 49 (P): CB 32.321 32.321 32.108 0.213 RESID 50 (L): N 116.864 116.864 117.939 -1.075 RESID 50 (L): HA 4.202 4.202 4.191 0.011 RESID 50 (L): CA 57.549 57.549 57.115 0.434 RESID 50 (L): CB 41.699 41.699 41.391 0.308 RESID 50 (L): H 8.336 8.336 8.019 0.317 RESID 51 (Y): N 118.433 118.433 120.627 -2.194 RESID 51 (Y): HA 4.165 4.165 4.237 -0.072 RESID 51 (Y): CA 61.034 61.034 60.857 0.177 RESID 51 (Y): CB 38.484 38.484 38.367 0.117 RESID 51 (Y): H 7.765 7.765 7.914 -0.149 RESID 52 (F): N 117.945 117.945 119.556 -1.611 RESID 52 (F): HA 4.260 4.260 3.598 0.662 RESID 52 (F): CA 61.251 61.251 60.316 0.935 RESID 52 (F): CB 39.319 39.319 38.731 0.588 RESID 52 (F): H 7.873 7.873 7.337 0.536 RESID 53 (V): N 117.468 117.468 118.349 -0.881 RESID 53 (V): HA 3.652 3.652 3.119 0.533 RESID 53 (V): CA 66.298 66.298 64.886 1.412 RESID 53 (V): CB 31.810 31.810 31.650 0.160 RESID 53 (V): H 7.864 7.864 7.260 0.604 RESID 54 (V): N 116.929 116.929 120.517 -3.588 RESID 54 (V): HA 3.702 3.702 3.633 0.069 RESID 54 (V): CA 66.067 66.067 66.259 -0.192 RESID 54 (V): CB 31.801 31.801 31.817 -0.016 RESID 54 (V): H 7.958 7.958 7.693 0.265 RESID 55 (N): N 115.543 115.543 116.900 -1.357 RESID 55 (N): HA 4.630 4.630 4.636 -0.006 RESID 55 (N): CA 55.460 55.460 55.429 0.031 RESID 55 (N): CB 39.929 39.929 38.670 1.259 RESID 55 (N): H 7.823 7.823 8.021 -0.198 RESID 56 (V): N 116.125 116.125 119.437 -3.312 RESID 56 (V): HA 4.097 4.097 3.827 0.270 RESID 56 (V): CA 64.139 64.139 65.603 -1.464 RESID 56 (V): CB 32.003 32.003 32.162 -0.159 RESID 56 (V): H 7.664 7.664 7.184 0.480 RESID 57 (I): N 116.872 116.872 118.344 -1.472 RESID 57 (I): HA 4.009 4.009 3.714 0.295 RESID 57 (I): CA 63.550 63.550 62.433 1.117 RESID 57 (I): CB 37.763 37.763 36.435 1.328 RESID 57 (I): H 7.587 7.587 7.938 -0.351 RESID 58 (E): N 118.190 118.190 120.628 -2.438 RESID 58 (E): HA 4.199 4.199 4.141 0.058 RESID 58 (E): CA 60.305 60.305 61.909 -1.604 RESID 58 (E): H 8.114 8.114 7.828 0.286 RESID 59 (P): HA 4.509 4.509 4.400 0.109 RESID 59 (P): CA 65.562 65.562 65.052 0.510 RESID 59 (P): CB 31.466 31.466 31.308 0.158 RESID 60 (C): N 115.035 115.035 118.039 -3.004 RESID 60 (C): HA 4.268 4.268 4.211 0.057 RESID 60 (C): CA 62.113 62.113 62.341 -0.228 RESID 60 (C): CB 26.990 26.990 27.347 -0.357 RESID 60 (C): H 7.913 7.913 7.541 0.372 RESID 61 (K): N 121.184 121.184 120.597 0.587 RESID 61 (K): HA 4.272 4.272 4.040 0.232 RESID 61 (K): CA 59.089 59.089 59.820 -0.731 RESID 61 (K): CB 32.428 32.428 32.038 0.390 RESID 61 (K): H 8.197 8.197 8.155 0.042 RESID 62 (K): N 118.253 118.253 117.236 1.017 RESID 62 (K): CA 57.844 57.844 59.052 -1.208 RESID 62 (K): CB 32.090 32.090 32.376 -0.285 RESID 62 (K): H 7.982 7.982 7.700 0.282 RESID 63 (F): N 118.763 118.763 117.621 1.142 RESID 63 (F): HA 4.255 4.255 4.557 -0.302 RESID 63 (F): CA 60.534 60.534 59.578 0.956 RESID 63 (F): CB 39.150 39.150 39.356 -0.206 RESID 63 (F): H 8.155 8.155 7.415 0.740 RESID 64 (S): N 114.881 114.881 116.069 -1.188 RESID 64 (S): HA 4.268 4.268 4.284 -0.016 RESID 64 (S): CA 61.588 61.588 61.615 -0.027 RESID 64 (S): CB 63.175 63.175 62.743 0.432 RESID 64 (S): H 8.218 8.218 8.031 0.187 RESID 65 (E): N 120.937 120.937 119.957 0.980 RESID 65 (E): HA 4.284 4.284 4.161 0.123 RESID 65 (E): CA 58.211 58.211 58.596 -0.385 RESID 65 (E): CB 28.962 28.962 29.716 -0.754 RESID 65 (E): H 8.067 8.067 7.689 0.378 RESID 66 (L): N 118.904 118.904 118.976 -0.072 RESID 66 (L): HA 4.263 4.263 4.021 0.242 RESID 66 (L): CA 57.222 57.222 57.356 -0.134 RESID 66 (L): CB 42.325 42.325 41.302 1.023 RESID 66 (L): H 8.003 8.003 7.333 0.670 RESID 67 (T): N 108.190 108.190 113.311 -5.121 RESID 67 (T): HA 4.043 4.043 4.281 -0.238 RESID 67 (T): CA 64.579 64.579 66.142 -1.563 RESID 67 (T): CB 69.410 69.410 68.511 0.899 RESID 67 (T): H 7.783 7.783 8.024 -0.241 RESID 68 (G): N 108.141 108.141 107.780 0.361 RESID 68 (G): CA 46.244 46.244 45.433 0.811 RESID 68 (G): H 7.964 7.964 7.557 0.407 RESID 69 (L): N 120.124 120.124 121.140 -1.016 RESID 69 (L): HA 4.352 4.352 4.584 -0.232 RESID 69 (L): CA 56.486 56.486 55.719 0.767 RESID 69 (L): CB 42.374 42.374 42.591 -0.217 RESID 69 (L): H 7.749 7.749 7.607 0.142 RESID 70 (V): N 115.546 115.546 117.857 -2.311 RESID 70 (V): HA 3.935 3.935 3.864 0.071 RESID 70 (V): CA 63.630 63.630 65.047 -1.417 RESID 70 (V): CB 32.264 32.264 32.403 -0.139 RESID 70 (V): H 7.607 7.607 7.563 0.044 RESID 71 (F): N 119.035 119.035 117.100 1.935 RESID 71 (F): HA 4.558 4.558 4.531 0.027 RESID 71 (F): CA 58.547 58.547 59.307 -0.760 RESID 71 (F): CB 39.300 39.300 39.401 -0.101 RESID 71 (F): H 7.618 7.618 8.029 -0.411 RESID 72 (Y): N 118.365 118.365 118.747 -0.382 RESID 72 (Y): HA 4.579 4.579 4.570 0.009 RESID 72 (Y): CA 58.097 58.097 58.936 -0.839 RESID 72 (Y): CB 39.244 39.244 40.971 -1.727 RESID 72 (Y): H 7.740 7.740 7.646 0.094 RESID 73 (L): N 121.184 121.184 122.695 -1.511 RESID 73 (L): HA 4.575 4.575 4.654 -0.079 RESID 73 (L): CA 53.549 53.549 51.548 2.001 RESID 73 (L): CB 42.081 42.081 43.486 -1.405 RESID 73 (L): H 7.713 7.713 8.022 -0.309 RESID 74 (P): HA 4.638 4.638 4.570 0.068 RESID 74 (P): CA 63.204 63.204 62.712 0.492 RESID 74 (P): CB 31.681 31.681 32.366 -0.685 RESID 75 (T): N 113.231 113.231 116.427 -3.196 RESID 75 (T): HA 4.339 4.339 4.437 -0.098 RESID 75 (T): CA 62.684 62.684 63.153 -0.469 RESID 75 (T): H 8.217 8.217 8.296 -0.079 RESID 76 (D): N 120.892 120.892 117.947 2.945 RESID 76 (D): HA 4.790 4.790 4.656 0.134 RESID 76 (D): CA 54.239 54.239 53.745 0.494 RESID 76 (D): CB 40.315 40.315 42.103 -1.788 RESID 76 (D): H 8.406 8.406 7.680 0.726 RESID 77 (S): N 115.861 115.861 114.272 1.589 RESID 77 (S): HA 4.345 4.345 4.353 -0.008 RESID 77 (S): CA 60.528 60.528 59.546 0.982 RESID 77 (S): CB 63.812 63.812 63.886 -0.074 RESID 77 (S): H 8.238 8.238 8.468 -0.230 RESID 78 (G): N 110.440 110.440 106.456 3.984 RESID 78 (G): CA 46.653 46.653 45.004 1.649 RESID 78 (G): H 8.570 8.570 7.904 0.666 RESID 79 (E): N 121.242 121.242 121.963 -0.721 RESID 79 (E): HA 4.320 4.320 4.038 0.282 RESID 79 (E): CA 58.018 58.018 59.245 -1.227 RESID 79 (E): CB 29.082 29.082 29.897 -0.815 RESID 79 (E): H 8.237 8.237 8.526 -0.289 RESID 80 (K): N 119.708 119.708 118.948 0.760 RESID 80 (K): HA 4.319 4.319 4.039 0.280 RESID 80 (K): CA 57.881 57.881 59.155 -1.274 RESID 80 (K): CB 32.746 32.746 31.707 1.039 RESID 80 (K): H 8.252 8.252 8.641 -0.389 RESID 81 (M): N 119.849 119.849 116.390 3.459 RESID 81 (M): HA 4.367 4.367 4.236 0.131 RESID 81 (M): CA 57.845 57.845 59.519 -1.674 RESID 81 (M): CB 32.658 32.658 31.937 0.721 RESID 81 (M): H 8.419 8.419 7.965 0.454 RESID 82 (T): N 114.947 114.947 114.980 -0.033 RESID 82 (T): HA 4.132 4.132 3.987 0.145 RESID 82 (T): CA 65.377 65.377 66.428 -1.051 RESID 82 (T): CB 69.035 69.035 68.630 0.405 RESID 82 (T): H 8.115 8.115 8.150 -0.035 RESID 83 (E): N 121.416 121.416 119.063 2.353 RESID 83 (E): HA 4.373 4.373 4.226 0.147 RESID 83 (E): CA 58.064 58.064 58.631 -0.567 RESID 83 (E): CB 28.942 28.942 29.598 -0.656 RESID 83 (E): H 8.336 8.336 8.345 -0.009 RESID 84 (S): N 115.783 115.783 114.107 1.676 RESID 84 (S): HA 4.278 4.278 4.387 -0.109 RESID 84 (S): CA 61.685 61.685 60.390 1.295 RESID 84 (S): H 8.191 8.191 7.729 0.462 RESID 85 (K): N 121.318 121.318 121.927 -0.609 RESID 85 (K): HA 4.085 4.085 4.203 -0.118 RESID 85 (K): CA 59.788 59.788 58.898 0.889 RESID 85 (K): CB 32.430 32.430 32.022 0.408 RESID 85 (K): H 8.113 8.113 8.138 -0.025 RESID 86 (S): N 115.042 115.042 113.843 1.199 RESID 86 (S): HA 4.389 4.389 4.378 0.011 RESID 86 (S): CA 61.437 61.437 60.557 0.880 RESID 86 (S): CB 63.116 63.116 62.775 0.341 RESID 86 (S): H 8.066 8.066 7.882 0.184 RESID 87 (V): N 122.920 122.920 121.563 1.357 RESID 87 (V): HA 4.380 4.380 3.905 0.475 RESID 87 (V): CA 66.123 66.123 65.003 1.120 RESID 87 (V): CB 31.379 31.379 31.516 -0.137 RESID 87 (V): H 8.103 8.103 7.674 0.429 RESID 88 (L): N 119.501 119.501 120.288 -0.787 RESID 88 (L): HA 4.122 4.122 4.011 0.111 RESID 88 (L): CA 57.906 57.906 58.191 -0.285 RESID 88 (L): CB 41.944 41.944 41.500 0.444 RESID 88 (L): H 8.146 8.146 7.285 0.861 RESID 89 (K): N 120.285 120.285 118.968 1.317 RESID 89 (K): HA 4.095 4.095 4.125 -0.030 RESID 89 (K): CA 59.887 59.887 58.410 1.477 RESID 89 (K): CB 32.226 32.226 32.096 0.130 RESID 89 (K): H 8.245 8.245 7.908 0.337 RESID 90 (S): N 115.131 115.131 114.203 0.928 RESID 90 (S): HA 4.362 4.362 4.402 -0.040 RESID 90 (S): CA 61.815 61.815 60.243 1.572 RESID 90 (S): H 8.037 8.037 7.604 0.433 RESID 91 (L): N 120.855 120.855 121.860 -1.005 RESID 91 (L): HA 4.148 4.148 4.260 -0.112 RESID 91 (L): CA 58.413 58.413 57.486 0.927 RESID 91 (L): CB 42.175 42.175 41.836 0.339 RESID 91 (L): H 8.445 8.445 7.811 0.634 RESID 92 (T): N 112.933 112.933 115.300 -2.367 RESID 92 (T): HA 3.904 3.904 3.935 -0.031 RESID 92 (T): CA 67.390 67.390 66.952 0.438 RESID 92 (T): CB 69.367 69.367 68.546 0.821 RESID 92 (T): H 8.383 8.383 7.611 0.772 RESID 93 (E): N 120.387 120.387 119.733 0.654 RESID 93 (E): CA 59.487 59.487 59.642 -0.155 RESID 93 (E): CB 29.145 29.145 29.497 -0.352 RESID 93 (E): H 7.971 7.971 8.335 -0.364 RESID 94 (K): N 118.470 118.470 117.200 1.270 RESID 94 (K): HA 4.166 4.166 4.187 -0.021 RESID 94 (K): CA 59.046 59.046 56.878 2.168 RESID 94 (K): CB 32.347 32.347 32.333 0.014 RESID 94 (K): H 7.804 7.804 7.994 -0.190 RESID 95 (L): N 118.397 118.397 119.360 -0.963 RESID 95 (L): HA 4.159 4.159 4.351 -0.192 RESID 95 (L): CA 57.877 57.877 56.033 1.844 RESID 95 (L): CB 41.949 41.949 42.060 -0.111 RESID 95 (L): H 8.256 8.256 7.239 1.017 RESID 96 (K): N 117.747 117.747 119.818 -2.071 RESID 96 (K): HA 3.940 3.940 4.024 -0.084 RESID 96 (K): CA 60.282 60.282 59.561 0.721 RESID 96 (K): CB 32.349 32.349 31.881 0.468 RESID 96 (K): H 8.105 8.105 8.503 -0.398 RESID 97 (K): N 116.451 116.451 119.472 -3.021 RESID 97 (K): HA 4.167 4.167 4.188 -0.021 RESID 97 (K): CA 58.543 58.543 57.388 1.155 RESID 97 (K): CB 32.151 32.151 31.929 0.222 RESID 97 (K): H 7.520 7.520 7.826 -0.306 RESID 98 (I): N 117.587 117.587 121.777 -4.190 RESID 98 (I): HA 3.930 3.930 3.810 0.120 RESID 98 (I): CA 64.299 64.299 64.048 0.251 RESID 98 (I): CB 37.749 37.749 37.987 -0.238 RESID 98 (I): H 7.782 7.782 7.545 0.237 RESID 99 (V): N 116.989 116.989 118.524 -1.535 RESID 99 (V): HA 3.825 3.825 3.702 0.123 RESID 99 (V): CA 65.963 65.963 65.331 0.632 RESID 99 (V): CB 31.482 31.482 31.289 0.193 RESID 99 (V): H 7.917 7.917 7.556 0.361 RESID 100 (E): N 116.782 116.782 117.394 -0.612 RESID 100 (E): HA 4.213 4.213 4.278 -0.065 RESID 100 (E): CA 57.974 57.974 56.789 1.185 RESID 100 (E): CB 28.923 28.923 30.544 -1.621 RESID 100 (E): H 7.702 7.702 8.017 -0.315 RESID 101 (L): N 118.218 118.218 122.651 -4.433 RESID 101 (L): HA 4.155 4.155 4.412 -0.257 RESID 101 (L): CA 55.736 55.736 53.986 1.750 RESID 101 (L): CB 43.039 43.039 40.587 2.452 RESID 101 (L): H 7.751 7.751 7.727 0.024 RESID 102 (I): N 119.412 119.412 118.382 1.030 RESID 102 (I): HA 3.727 3.727 3.834 -0.107 RESID 102 (I): CA 61.809 61.809 60.957 0.852 RESID 102 (I): H 7.559 7.559 7.697 -0.138 RESID 103 (P): HA 4.587 4.587 4.564 0.023 RESID 103 (P): CA 64.289 64.289 62.717 1.572 RESID 103 (P): CB 31.886 31.886 32.296 -0.410 RESID 104 (S): N 112.794 112.794 116.763 -3.969 RESID 104 (S): HA 4.571 4.571 4.527 0.044 RESID 104 (S): CA 59.286 59.286 57.638 1.649 RESID 104 (S): CB 63.849 63.849 63.901 -0.052 RESID 104 (S): H 8.100 8.100 8.259 -0.159 RESID 105 (T): N 114.655 114.655 111.718 2.937 RESID 105 (T): HA 4.318 4.318 4.214 0.104 RESID 105 (T): CA 64.056 64.056 62.504 1.552 RESID 105 (T): CB 69.861 69.861 69.454 0.407 RESID 105 (T): H 8.186 8.186 8.431 -0.245 RESID 106 (S): N 116.165 116.165 114.322 1.843 RESID 106 (S): HA 4.344 4.344 4.469 -0.125 RESID 106 (S): CA 60.864 60.864 59.197 1.667 RESID 106 (S): CB 63.462 63.462 62.900 0.562 RESID 106 (S): H 8.200 8.200 8.619 -0.419 RESID 107 (S): N 116.732 116.732 116.553 0.179 RESID 107 (S): HA 4.413 4.413 4.438 -0.025 RESID 107 (S): CA 60.051 60.051 60.487 -0.436 RESID 107 (S): CB 63.921 63.921 63.644 0.277 RESID 107 (S): H 8.114 8.114 7.680 0.434 RESID 108 (A): N 122.523 122.523 124.050 -1.527 RESID 108 (A): HA 4.434 4.434 4.340 0.094 RESID 108 (A): CA 53.482 53.482 54.378 -0.896 RESID 108 (A): CB 19.331 19.331 18.368 0.963 RESID 108 (A): H 8.022 8.022 7.541 0.481 RESID 109 (V): N 117.146 117.146 120.867 -3.721 RESID 109 (V): HA 3.788 3.788 3.871 -0.083 RESID 109 (V): CA 66.835 66.835 68.020 -1.185 RESID 109 (V): H 7.829 7.829 7.635 0.194 RESID 110 (P): HA 4.480 4.480 4.333 0.147 RESID 110 (P): CA 65.445 65.445 65.261 0.184 RESID 110 (P): CB 31.379 31.379 31.270 0.109 RESID 111 (L): N 117.393 117.393 118.492 -1.099 RESID 111 (L): HA 4.213 4.213 4.174 0.039 RESID 111 (L): CA 57.782 57.782 57.302 0.480 RESID 111 (L): CB 42.448 42.448 42.429 0.019 RESID 111 (L): H 7.538 7.538 7.247 0.291 RESID 112 (I): N 117.001 117.001 120.215 -3.214 RESID 112 (I): HA 4.001 4.001 4.018 -0.017 RESID 112 (I): CA 64.626 64.626 64.282 0.344 RESID 112 (I): H 8.118 8.118 8.611 -0.493 RESID 113 (G): N 106.840 106.840 106.281 0.559 RESID 113 (G): CA 47.772 47.772 46.642 1.129 RESID 113 (G): H 8.409 8.409 7.866 0.543 RESID 114 (K): N 120.736 120.736 122.475 -1.739 RESID 114 (K): HA 4.120 4.120 4.047 0.073 RESID 114 (K): CA 59.138 59.138 58.707 0.431 RESID 114 (K): H 7.847 7.847 7.580 0.267 RESID 115 (Y): N 117.055 117.055 117.802 -0.747 RESID 115 (Y): HA 4.272 4.272 4.262 0.010 RESID 115 (Y): CA 60.430 60.430 60.592 -0.162 RESID 115 (Y): H 7.891 7.891 7.289 0.602 RESID 116 (M): H 8.170 8.170 7.525 0.645 RESID 117 (L): N 117.768 117.768 118.862 -1.094 RESID 117 (L): HA 3.909 3.909 4.096 -0.187 RESID 117 (L): CA 58.594 58.594 56.599 1.995 RESID 117 (L): CB 41.336 41.336 41.505 -0.169 RESID 117 (L): H 7.781 7.781 7.712 0.069 RESID 118 (F): N 118.204 118.204 120.634 -2.430 RESID 118 (F): HA 4.428 4.428 4.181 0.247 RESID 118 (F): CA 60.735 60.735 61.293 -0.558 RESID 118 (F): H 8.024 8.024 7.991 0.033 RESID 119 (T): N 114.941 114.941 113.741 1.200 RESID 119 (T): HA 3.972 3.972 4.273 -0.301 RESID 119 (T): CA 67.518 67.518 66.517 1.001 RESID 119 (T): CB 69.194 69.194 68.568 0.626 RESID 119 (T): H 8.171 8.171 7.858 0.313 RESID 120 (K): N 121.758 121.758 122.008 -0.250 RESID 120 (K): HA 3.980 3.980 4.064 -0.084 RESID 120 (K): CA 60.810 60.810 58.959 1.851 RESID 120 (K): CB 32.515 32.515 32.188 0.327 RESID 120 (K): H 8.359 8.359 7.432 0.927 RESID 121 (E): N 117.504 117.504 118.415 -0.911 RESID 121 (E): HA 4.214 4.214 4.032 0.182 RESID 121 (E): CA 59.240 59.240 59.006 0.234 RESID 121 (E): CB 28.383 28.383 29.661 -1.278 RESID 121 (E): H 8.222 8.222 8.013 0.209 RESID 122 (F): N 121.586 121.586 120.593 0.993 RESID 122 (F): HA 4.294 4.294 4.140 0.154 RESID 122 (F): CA 61.574 61.574 60.188 1.387 RESID 122 (F): CB 39.359 39.359 38.693 0.666 RESID 122 (F): H 8.562 8.562 7.661 0.901 RESID 123 (V): N 121.558 121.558 118.179 3.379 RESID 123 (V): HA 3.516 3.516 3.274 0.242 RESID 123 (V): CA 67.608 67.608 65.476 2.132 RESID 123 (V): CB 31.461 31.461 30.503 0.958 RESID 123 (V): H 8.784 8.784 7.236 1.548 RESID 124 (E): N 118.314 118.314 120.380 -2.066 RESID 124 (E): HA 4.042 4.042 3.985 0.057 RESID 124 (E): CA 60.207 60.207 59.137 1.070 RESID 124 (E): CB 28.425 28.425 29.180 -0.755 RESID 124 (E): H 8.564 8.564 8.359 0.205 RESID 125 (S): N 114.779 114.779 115.318 -0.539 RESID 125 (S): HA 4.265 4.265 4.186 0.079 RESID 125 (S): CA 62.342 62.342 61.668 0.674 RESID 125 (S): CB 63.162 63.162 62.354 0.808 RESID 125 (S): H 8.348 8.348 8.240 0.108 RESID 126 (S): N 118.464 118.464 117.492 0.972 RESID 126 (S): HA 4.069 4.069 4.306 -0.237 RESID 126 (S): CA 62.846 62.846 62.538 0.307 RESID 126 (S): H 8.144 8.144 7.633 0.511 RESID 127 (I): N 124.705 124.705 118.387 6.318 RESID 127 (I): HA 3.681 3.681 4.068 -0.387 RESID 127 (I): CA 65.641 65.641 63.543 2.098 RESID 127 (I): CB 38.034 38.034 37.485 0.549 RESID 127 (I): H 8.280 8.280 7.843 0.437 RESID 128 (K): N 119.907 119.907 120.980 -1.073 RESID 128 (K): CA 59.885 59.885 59.498 0.387 RESID 128 (K): CB 32.248 32.248 32.686 -0.438 RESID 128 (K): H 7.741 7.741 7.731 0.010 RESID 129 (I): N 118.807 118.807 119.643 -0.836 RESID 129 (I): HA 4.107 4.107 3.859 0.248 RESID 129 (I): CA 64.392 64.392 65.167 -0.775 RESID 129 (I): CB 38.050 38.050 38.288 -0.238 RESID 129 (I): H 8.215 8.215 8.153 0.062 RESID 130 (T): N 117.328 117.328 113.222 4.106 RESID 130 (T): HA 3.921 3.921 3.954 -0.033 RESID 130 (T): CA 68.210 68.210 65.944 2.266 RESID 130 (T): H 7.988 7.988 8.194 -0.206 RESID 131 (E): N 118.968 118.968 121.532 -2.564 RESID 131 (E): HA 3.978 3.978 4.142 -0.164 RESID 131 (E): CA 59.600 59.600 58.730 0.869 RESID 131 (E): H 8.439 8.439 7.605 0.834 RESID 132 (E): N 118.712 118.712 118.568 0.144 RESID 132 (E): HA 4.226 4.226 4.313 -0.087 RESID 132 (E): CA 59.267 59.267 58.531 0.736 RESID 132 (E): CB 28.619 28.619 29.995 -1.376 RESID 132 (E): H 7.987 7.987 7.960 0.027 RESID 133 (V): N 120.060 120.060 120.860 -0.800 RESID 133 (V): HA 3.867 3.867 3.808 0.059 RESID 133 (V): CA 66.330 66.330 65.598 0.732 RESID 133 (V): CB 32.156 32.156 32.132 0.024 RESID 133 (V): H 8.341 8.341 7.645 0.696 RESID 134 (I): N 119.699 119.699 116.244 3.455 RESID 134 (I): HA 3.860 3.860 4.061 -0.201 RESID 134 (I): CA 65.184 65.184 63.338 1.846 RESID 134 (I): CB 37.902 37.902 37.361 0.541 RESID 134 (I): H 8.331 8.331 7.457 0.874 RESID 135 (N): N 117.396 117.396 118.355 -0.959 RESID 135 (N): HA 4.675 4.675 4.509 0.166 RESID 135 (N): CA 55.505 55.505 56.231 -0.726 RESID 135 (N): CB 39.127 39.127 38.367 0.759 RESID 135 (N): H 8.318 8.318 8.187 0.131 RESID 136 (T): N 111.419 111.419 112.815 -1.396 RESID 136 (T): HA 4.308 4.308 4.482 -0.174 RESID 136 (T): CA 63.872 63.872 65.552 -1.680 RESID 136 (T): CB 69.779 69.779 69.346 0.433 RESID 136 (T): H 8.006 8.006 7.819 0.187 RESID 137 (H): N 118.612 118.612 120.727 -2.115 RESID 137 (H): HA 4.703 4.703 4.381 0.322 RESID 137 (H): CA 56.460 56.460 58.474 -2.014 RESID 137 (H): CB 28.712 28.712 30.285 -1.573 RESID 137 (H): H 8.013 8.013 7.760 0.253 RESID 138 (H): N 118.709 118.709 117.193 1.516 RESID 138 (H): HA 4.826 4.826 4.432 0.394 RESID 138 (H): CA 55.514 55.514 58.202 -2.688 RESID 138 (H): CB 29.246 29.246 30.661 -1.415 RESID 138 (H): H 8.169 8.169 8.812 -0.643 RESID 139 (R): N 123.025 123.025 119.354 3.671 RESID 139 (R): HA 4.566 4.566 4.072 0.494 RESID 139 (R): CA 56.394 56.394 58.301 -1.907 RESID 139 (R): CB 31.021 31.021 30.714 0.307 RESID 139 (R): H 8.419 8.419 8.091 0.328 N HA C CA CB H RESID 9 (A): -2.440 0.251 ----- -0.106 -0.250 0.264 RESID 10 (M): 1.387 0.327 ----- -0.753 -1.114 0.502 RESID 11 (V): 3.783 0.337 ----- 1.528 -0.062 0.406 RESID 12 (I): 0.654 0.090 ----- 1.748 -0.989 0.127 RESID 13 (D): -0.159 -0.150 ----- 1.367 -1.501 0.557 RESID 14 (H): -0.245 0.039 ----- 1.847 -1.553 0.027 RESID 15 (I): 0.912 -0.119 ----- 1.807 -0.254 0.915 RESID 16 (L): -3.561 1.426 ----- 0.372 ----- 0.552 RESID 17 (K): 1.229 0.099 ----- 0.761 0.618 -0.153 RESID 18 (C): -1.350 0.073 ----- 0.363 -1.010 0.068 RESID 19 (V): -0.706 -0.206 ----- 1.995 -0.227 0.678 RESID 20 (F): 0.731 0.041 ----- 1.164 -0.555 0.102 RESID 21 (D): -1.243 -0.066 ----- 0.245 -0.838 0.749 RESID 22 (K): -1.411 0.038 ----- -0.500 -0.155 -0.032 RESID 23 (I): -1.381 -0.128 ----- 0.105 ----- 0.597 RESID 24 (C): 1.968 -0.191 ----- 0.740 -1.149 0.280 RESID 25 (K): -2.147 ----- ----- -0.406 -0.337 0.461 RESID 26 (I): 3.240 0.329 ----- -0.190 0.726 -0.317 RESID 27 (G): 0.814 ----- ----- -0.448 ----- 0.733 RESID 28 (T): -3.322 -0.059 ----- -1.272 1.204 0.333 RESID 29 (E): 1.068 ----- ----- -1.193 -0.492 0.568 RESID 30 (S): -0.542 0.166 ----- -0.386 ----- 0.321 RESID 31 (V): 1.680 0.267 ----- -1.243 0.884 -0.310 RESID 32 (E): 0.428 0.225 ----- -1.502 -0.702 0.752 RESID 33 (A): -0.070 0.252 ----- 0.438 0.714 0.805 RESID 34 (G): -0.638 ----- ----- 1.073 ----- 0.394 RESID 35 (R): -0.893 -0.078 ----- 2.163 0.881 0.624 RESID 36 (L): -2.454 0.058 ----- 0.162 0.745 -0.526 RESID 37 (I): 0.149 0.222 ----- 0.561 0.360 0.245 RESID 38 (E): 0.265 0.171 ----- -0.891 -0.440 0.580 RESID 39 (L): -0.380 0.178 ----- 0.065 0.720 0.232 RESID 40 (S): 1.378 0.040 ----- 0.112 0.070 0.313 RESID 41 (Q): 0.397 0.308 ----- -0.115 1.786 0.458 RESID 42 (E): -4.410 -0.125 ----- 1.026 -0.676 -0.120 RESID 43 (G): -0.652 ----- ----- 0.328 ----- -0.140 RESID 44 (G): -0.351 ----- ----- 0.922 ----- 0.227 RESID 48 (G): ----- ----- ----- 1.336 ----- ----- RESID 49 (P): ----- -0.171 ----- 1.345 0.213 ----- RESID 50 (L): -1.075 0.011 ----- 0.434 0.308 0.317 RESID 51 (Y): -2.194 -0.072 ----- 0.177 0.117 -0.149 RESID 52 (F): -1.611 0.662 ----- 0.935 0.588 0.536 RESID 53 (V): -0.881 0.533 ----- 1.412 0.160 0.604 RESID 54 (V): -3.588 0.069 ----- -0.192 -0.016 0.265 RESID 55 (N): -1.357 -0.006 ----- 0.031 1.259 -0.198 RESID 56 (V): -3.312 0.270 ----- -1.464 -0.159 0.480 RESID 57 (I): -1.472 0.295 ----- 1.117 1.328 -0.351 RESID 58 (E): -2.438 0.058 ----- -1.604 ----- 0.286 RESID 59 (P): ----- 0.109 ----- 0.510 0.158 ----- RESID 60 (C): -3.004 0.057 ----- -0.228 -0.357 0.372 RESID 61 (K): 0.587 0.232 ----- -0.731 0.390 0.042 RESID 62 (K): 1.017 ----- ----- -1.208 -0.285 0.282 RESID 63 (F): 1.142 -0.302 ----- 0.956 -0.206 0.740 RESID 64 (S): -1.188 -0.016 ----- -0.027 0.432 0.187 RESID 65 (E): 0.980 0.123 ----- -0.385 -0.754 0.378 RESID 66 (L): -0.072 0.242 ----- -0.134 1.023 0.670 RESID 67 (T): -5.121 -0.238 ----- -1.563 0.899 -0.241 RESID 68 (G): 0.361 ----- ----- 0.811 ----- 0.407 RESID 69 (L): -1.016 -0.232 ----- 0.767 -0.217 0.142 RESID 70 (V): -2.311 0.071 ----- -1.417 -0.139 0.044 RESID 71 (F): 1.935 0.027 ----- -0.760 -0.101 -0.411 RESID 72 (Y): -0.382 0.009 ----- -0.839 -1.727 0.094 RESID 73 (L): -1.511 -0.079 ----- 2.001 -1.405 -0.309 RESID 74 (P): ----- 0.068 ----- 0.492 -0.685 ----- RESID 75 (T): -3.196 -0.098 ----- -0.469 ----- -0.079 RESID 76 (D): 2.945 0.134 ----- 0.494 -1.788 0.726 RESID 77 (S): 1.589 -0.008 ----- 0.982 -0.074 -0.230 RESID 78 (G): 3.984 ----- ----- 1.649 ----- 0.666 RESID 79 (E): -0.721 0.282 ----- -1.227 -0.815 -0.289 RESID 80 (K): 0.760 0.280 ----- -1.274 1.039 -0.389 RESID 81 (M): 3.459 0.131 ----- -1.674 0.721 0.454 RESID 82 (T): -0.033 0.145 ----- -1.051 0.405 -0.035 RESID 83 (E): 2.353 0.147 ----- -0.567 -0.656 -0.009 RESID 84 (S): 1.676 -0.109 ----- 1.295 ----- 0.462 RESID 85 (K): -0.609 -0.118 ----- 0.889 0.408 -0.025 RESID 86 (S): 1.199 0.011 ----- 0.880 0.341 0.184 RESID 87 (V): 1.357 0.475 ----- 1.120 -0.137 0.429 RESID 88 (L): -0.787 0.111 ----- -0.285 0.444 0.861 RESID 89 (K): 1.317 -0.030 ----- 1.477 0.130 0.337 RESID 90 (S): 0.928 -0.040 ----- 1.572 ----- 0.433 RESID 91 (L): -1.005 -0.112 ----- 0.927 0.339 0.634 RESID 92 (T): -2.367 -0.031 ----- 0.438 0.821 0.772 RESID 93 (E): 0.654 ----- ----- -0.155 -0.352 -0.364 RESID 94 (K): 1.270 -0.021 ----- 2.168 0.014 -0.190 RESID 95 (L): -0.963 -0.192 ----- 1.844 -0.111 1.017 RESID 96 (K): -2.071 -0.084 ----- 0.721 0.468 -0.398 RESID 97 (K): -3.021 -0.021 ----- 1.155 0.222 -0.306 RESID 98 (I): -4.190 0.120 ----- 0.251 -0.238 0.237 RESID 99 (V): -1.535 0.123 ----- 0.632 0.193 0.361 RESID 100 (E): -0.612 -0.065 ----- 1.185 -1.621 -0.315 RESID 101 (L): -4.433 -0.257 ----- 1.750 2.452 0.024 RESID 102 (I): 1.030 -0.107 ----- 0.852 ----- -0.138 RESID 103 (P): ----- 0.023 ----- 1.572 -0.410 ----- RESID 104 (S): -3.969 0.044 ----- 1.649 -0.052 -0.159 RESID 105 (T): 2.937 0.104 ----- 1.552 0.407 -0.245 RESID 106 (S): 1.843 -0.125 ----- 1.667 0.562 -0.419 RESID 107 (S): 0.179 -0.025 ----- -0.436 0.277 0.434 RESID 108 (A): -1.527 0.094 ----- -0.896 0.963 0.481 RESID 109 (V): -3.721 -0.083 ----- -1.185 ----- 0.194 RESID 110 (P): ----- 0.147 ----- 0.184 0.109 ----- RESID 111 (L): -1.099 0.039 ----- 0.480 0.019 0.291 RESID 112 (I): -3.214 -0.017 ----- 0.344 ----- -0.493 RESID 113 (G): 0.559 ----- ----- 1.129 ----- 0.543 RESID 114 (K): -1.739 0.073 ----- 0.431 ----- 0.267 RESID 115 (Y): -0.747 0.010 ----- -0.162 ----- 0.602 RESID 116 (M): ----- ----- ----- ----- ----- 0.645 RESID 117 (L): -1.094 -0.187 ----- 1.995 -0.169 0.069 RESID 118 (F): -2.430 0.247 ----- -0.558 ----- 0.033 RESID 119 (T): 1.200 -0.301 ----- 1.001 0.626 0.313 RESID 120 (K): -0.250 -0.084 ----- 1.851 0.327 0.927 RESID 121 (E): -0.911 0.182 ----- 0.234 -1.278 0.209 RESID 122 (F): 0.993 0.154 ----- 1.387 0.666 0.901 RESID 123 (V): 3.379 0.242 ----- 2.132 0.958 1.548 RESID 124 (E): -2.066 0.057 ----- 1.070 -0.755 0.205 RESID 125 (S): -0.539 0.079 ----- 0.674 0.808 0.108 RESID 126 (S): 0.972 -0.237 ----- 0.307 ----- 0.511 RESID 127 (I): 6.318 -0.387 ----- 2.098 0.549 0.437 RESID 128 (K): -1.073 ----- ----- 0.387 -0.438 0.010 RESID 129 (I): -0.836 0.248 ----- -0.775 -0.238 0.062 RESID 130 (T): 4.106 -0.033 ----- 2.266 ----- -0.206 RESID 131 (E): -2.564 -0.164 ----- 0.869 ----- 0.834 RESID 132 (E): 0.144 -0.087 ----- 0.736 -1.376 0.027 RESID 133 (V): -0.800 0.059 ----- 0.732 0.024 0.696 RESID 134 (I): 3.455 -0.201 ----- 1.846 0.541 0.874 RESID 135 (N): -0.959 0.166 ----- -0.726 0.759 0.131 RESID 136 (T): -1.396 -0.174 ----- -1.680 0.433 0.187 RESID 137 (H): -2.115 0.322 ----- -2.014 -1.573 0.253 RESID 138 (H): 1.516 0.394 ----- -2.688 -1.415 -0.643 RESID 139 (R): 3.671 0.494 ----- -1.907 0.307 0.328 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 121 Average Difference: 0.311 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 131 Average Difference: -0.081 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 128 Average Difference: -0.350 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.787 ppm Count: 104 Average Difference: -0.005 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 123 Average Difference: -0.248 +/- 0.392 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.880 -0.142 RESID 8 (H): CA 55.776 55.776 55.007 0.769 RESID 8 (H): CB 29.344 29.344 30.468 -1.124 RESID 8 (H): H 8.686 8.686 8.323 0.363 RESID 9 (A): N 124.079 124.079 126.026 -1.947 RESID 9 (A): HA 4.387 4.387 4.449 -0.062 RESID 9 (A): CA 53.287 53.287 53.052 0.235 RESID 9 (A): CB 19.175 19.175 20.313 -1.138 RESID 9 (A): H 8.457 8.457 8.612 -0.155 RESID 10 (M): N 120.430 120.430 118.780 1.650 RESID 10 (M): HA 4.390 4.390 4.395 -0.005 RESID 10 (M): CA 57.753 57.753 58.311 -0.558 RESID 10 (M): CB 32.355 32.355 32.619 -0.264 RESID 10 (M): H 8.545 8.545 8.203 0.342 RESID 11 (V): N 119.159 119.159 113.781 5.378 RESID 11 (V): HA 4.016 4.016 4.104 -0.088 RESID 11 (V): CA 65.271 65.271 63.732 1.539 RESID 11 (V): CB 31.611 31.611 31.327 0.284 RESID 11 (V): H 8.339 8.339 7.971 0.368 RESID 12 (I): N 119.461 119.461 120.882 -1.421 RESID 12 (I): HA 3.953 3.953 4.107 -0.154 RESID 12 (I): CA 64.334 64.334 63.413 0.922 RESID 12 (I): CB 37.496 37.496 38.210 -0.714 RESID 12 (I): H 7.705 7.705 7.919 -0.214 RESID 13 (D): N 119.460 119.460 120.139 -0.679 RESID 13 (D): HA 4.384 4.384 4.649 -0.265 RESID 13 (D): CA 57.524 57.524 56.333 1.191 RESID 13 (D): CB 39.412 39.412 40.962 -1.550 RESID 13 (D): H 8.172 8.172 7.787 0.385 RESID 14 (H): N 116.421 116.421 117.361 -0.940 RESID 14 (H): HA 4.540 4.540 4.537 0.003 RESID 14 (H): CA 58.748 58.748 58.862 -0.114 RESID 14 (H): CB 28.652 28.652 30.679 -2.027 RESID 14 (H): H 8.138 8.138 8.153 -0.015 RESID 15 (I): N 119.970 119.970 119.666 0.304 RESID 15 (I): HA 3.808 3.808 3.894 -0.086 RESID 15 (I): CA 65.404 65.404 64.088 1.315 RESID 15 (I): CB 37.787 37.787 36.826 0.961 RESID 15 (I): H 8.224 8.224 7.485 0.739 RESID 16 (L): N 118.635 118.635 122.001 -3.366 RESID 16 (L): HA 3.992 3.992 3.675 0.317 RESID 16 (L): CA 58.786 58.786 58.445 0.341 RESID 16 (L): H 8.480 8.480 8.327 0.153 RESID 17 (K): N 118.257 118.257 117.655 0.602 RESID 17 (K): HA 4.094 4.094 4.049 0.045 RESID 17 (K): CA 59.882 59.882 59.225 0.657 RESID 17 (K): CB 32.216 32.216 31.830 0.386 RESID 17 (K): H 8.098 8.098 7.891 0.207 RESID 18 (C): N 117.220 117.220 118.719 -1.499 RESID 18 (C): HA 4.329 4.329 4.313 0.016 RESID 18 (C): CA 63.218 63.218 62.189 1.029 RESID 18 (C): CB 26.822 26.822 27.351 -0.529 RESID 18 (C): H 7.899 7.899 7.783 0.116 RESID 19 (V): N 118.929 118.929 119.346 -0.417 RESID 19 (V): HA 3.725 3.725 3.965 -0.240 RESID 19 (V): CA 67.080 67.080 64.457 2.623 RESID 19 (V): CB 32.057 32.057 31.563 0.494 RESID 19 (V): H 8.352 8.352 8.011 0.341 RESID 20 (F): N 120.244 120.244 120.059 0.185 RESID 20 (F): HA 4.274 4.274 4.310 -0.036 RESID 20 (F): CA 61.626 61.626 60.804 0.822 RESID 20 (F): CB 39.080 39.080 39.271 -0.191 RESID 20 (F): H 8.791 8.791 8.787 0.004 RESID 21 (D): N 118.761 118.761 120.463 -1.702 RESID 21 (D): HA 4.363 4.363 4.401 -0.038 RESID 21 (D): CA 57.517 57.517 57.460 0.057 RESID 21 (D): CB 40.068 40.068 40.912 -0.844 RESID 21 (D): H 8.705 8.705 7.906 0.799 RESID 22 (K): N 118.200 118.200 119.576 -1.376 RESID 22 (K): HA 4.194 4.194 4.051 0.143 RESID 22 (K): CA 58.593 58.593 59.434 -0.841 RESID 22 (K): CB 32.299 32.299 32.470 -0.171 RESID 22 (K): H 7.810 7.810 7.607 0.203 RESID 23 (I): N 118.534 118.534 118.904 -0.370 RESID 23 (I): HA 3.781 3.781 3.337 0.444 RESID 23 (I): CA 65.096 65.096 64.665 0.431 RESID 23 (I): H 8.351 8.351 7.505 0.846 RESID 24 (C): N 117.155 117.155 116.470 0.685 RESID 24 (C): HA 4.049 4.049 4.166 -0.117 RESID 24 (C): CA 63.499 63.499 62.278 1.221 RESID 24 (C): CB 26.626 26.626 27.567 -0.941 RESID 24 (C): H 8.203 8.203 7.728 0.475 RESID 25 (K): N 119.995 119.995 119.494 0.501 RESID 25 (K): CA 58.762 58.762 58.497 0.265 RESID 25 (K): CB 32.385 32.385 32.336 0.049 RESID 25 (K): H 7.760 7.760 7.281 0.479 RESID 26 (I): N 119.168 119.168 119.414 -0.246 RESID 26 (I): HA 3.974 3.974 3.851 0.123 RESID 26 (I): CA 64.106 64.106 63.242 0.864 RESID 26 (I): CB 37.556 37.556 37.593 -0.037 RESID 26 (I): H 8.055 8.055 8.632 -0.577 RESID 27 (G): N 108.257 108.257 104.856 3.401 RESID 27 (G): CA 46.989 46.989 46.402 0.587 RESID 27 (G): H 8.568 8.568 7.661 0.907 RESID 28 (T): N 112.727 112.727 114.541 -1.814 RESID 28 (T): HA 3.912 3.912 4.405 -0.493 RESID 28 (T): CA 64.717 64.717 63.639 1.079 RESID 28 (T): CB 69.375 69.375 69.363 0.012 RESID 28 (T): H 8.059 8.059 7.779 0.280 RESID 29 (E): N 120.068 120.068 121.879 -1.811 RESID 29 (E): CA 57.604 57.604 59.229 -1.625 RESID 29 (E): CB 29.093 29.093 29.718 -0.625 RESID 29 (E): H 8.113 8.113 7.890 0.223 RESID 30 (S): N 114.882 114.882 116.699 -1.817 RESID 30 (S): HA 4.374 4.374 4.215 0.159 RESID 30 (S): CA 60.353 60.353 61.531 -1.177 RESID 30 (S): H 8.060 8.060 7.841 0.219 RESID 31 (V): N 122.098 122.098 120.451 1.647 RESID 31 (V): HA 4.017 4.017 3.158 0.859 RESID 31 (V): CA 64.627 64.627 65.301 -0.674 RESID 31 (V): CB 31.985 31.985 31.207 0.778 RESID 31 (V): H 8.127 8.127 7.935 0.192 RESID 32 (E): N 120.280 120.280 119.504 0.776 RESID 32 (E): HA 4.318 4.318 4.095 0.223 RESID 32 (E): CA 57.887 57.887 58.934 -1.047 RESID 32 (E): CB 28.653 28.653 29.457 -0.804 RESID 32 (E): H 8.243 8.243 7.756 0.487 RESID 33 (A): N 121.715 121.715 121.926 -0.211 RESID 33 (A): HA 4.189 4.189 3.926 0.263 RESID 33 (A): CA 54.724 54.724 54.420 0.304 RESID 33 (A): CB 18.728 18.728 18.119 0.609 RESID 33 (A): H 8.218 8.218 7.623 0.595 RESID 34 (G): N 104.656 104.656 105.474 -0.818 RESID 34 (G): CA 47.074 47.074 46.613 0.461 RESID 34 (G): H 8.308 8.308 7.965 0.343 RESID 35 (R): N 119.958 119.958 120.261 -0.303 RESID 35 (R): HA 4.276 4.276 4.298 -0.022 RESID 35 (R): CA 58.025 58.025 55.983 2.042 RESID 35 (R): CB 30.289 30.289 29.602 0.687 RESID 35 (R): H 7.975 7.975 7.573 0.402 RESID 36 (L): N 118.931 118.931 121.515 -2.584 RESID 36 (L): HA 4.224 4.224 4.105 0.119 RESID 36 (L): CA 57.803 57.803 58.159 -0.356 RESID 36 (L): CB 42.193 42.193 41.961 0.232 RESID 36 (L): H 7.958 7.958 8.250 -0.292 RESID 37 (I): N 118.087 118.087 118.929 -0.842 RESID 37 (I): HA 3.931 3.931 3.644 0.287 RESID 37 (I): CA 63.859 63.859 63.560 0.299 RESID 37 (I): CB 38.039 38.039 37.394 0.645 RESID 37 (I): H 7.904 7.904 8.000 -0.096 RESID 38 (E): N 120.989 120.989 119.649 1.340 RESID 38 (E): HA 4.231 4.231 3.948 0.283 RESID 38 (E): CA 58.445 58.445 59.620 -1.175 RESID 38 (E): CB 29.011 29.011 29.377 -0.366 RESID 38 (E): H 8.041 8.041 7.533 0.508 RESID 39 (L): N 120.111 120.111 119.149 0.962 RESID 39 (L): HA 4.271 4.271 4.073 0.198 RESID 39 (L): CA 57.411 57.411 57.347 0.064 RESID 39 (L): CB 42.295 42.295 41.379 0.916 RESID 39 (L): H 8.173 8.173 7.704 0.469 RESID 40 (S): N 113.806 113.806 112.632 1.174 RESID 40 (S): HA 4.312 4.312 4.178 0.134 RESID 40 (S): CA 60.406 60.406 60.918 -0.512 RESID 40 (S): CB 63.646 63.646 63.225 0.421 RESID 40 (S): H 8.031 8.031 7.582 0.449 RESID 41 (Q): N 120.139 120.139 118.174 1.965 RESID 41 (Q): HA 4.396 4.396 4.313 0.083 RESID 41 (Q): CA 56.601 56.601 57.261 -0.660 RESID 41 (Q): CB 29.385 29.385 29.739 -0.354 RESID 41 (Q): H 7.956 7.956 7.679 0.277 RESID 42 (E): N 119.728 119.728 115.190 4.538 RESID 42 (E): HA 4.373 4.373 4.353 0.020 RESID 42 (E): CA 57.089 57.089 56.928 0.161 RESID 42 (E): CB 29.355 29.355 31.930 -2.575 RESID 42 (E): H 8.114 8.114 8.533 -0.419 RESID 43 (G): N 108.655 108.655 107.517 1.138 RESID 43 (G): CA 45.623 45.623 45.368 0.255 RESID 43 (G): H 8.325 8.325 8.153 0.172 RESID 44 (G): N 107.872 107.872 108.220 -0.348 RESID 44 (G): CA 45.487 45.487 45.785 -0.298 RESID 44 (G): H 8.105 8.105 7.724 0.381 RESID 48 (G): CA 45.395 45.395 43.933 1.462 RESID 49 (P): HA 4.469 4.469 4.495 -0.026 RESID 49 (P): CA 65.430 65.430 64.399 1.031 RESID 49 (P): CB 32.321 32.321 31.931 0.390 RESID 50 (L): N 116.864 116.864 118.024 -1.160 RESID 50 (L): HA 4.202 4.202 4.221 -0.019 RESID 50 (L): CA 57.549 57.549 57.047 0.502 RESID 50 (L): CB 41.699 41.699 41.406 0.293 RESID 50 (L): H 8.336 8.336 8.025 0.311 RESID 51 (Y): N 118.433 118.433 120.834 -2.401 RESID 51 (Y): HA 4.165 4.165 4.193 -0.028 RESID 51 (Y): CA 61.034 61.034 60.800 0.235 RESID 51 (Y): CB 38.484 38.484 38.391 0.093 RESID 51 (Y): H 7.765 7.765 7.905 -0.140 RESID 52 (F): N 117.945 117.945 119.882 -1.937 RESID 52 (F): HA 4.260 4.260 3.444 0.816 RESID 52 (F): CA 61.251 61.251 60.904 0.347 RESID 52 (F): CB 39.319 39.319 38.830 0.489 RESID 52 (F): H 7.873 7.873 7.885 -0.012 RESID 53 (V): N 117.468 117.468 118.226 -0.758 RESID 53 (V): HA 3.652 3.652 3.311 0.341 RESID 53 (V): CA 66.298 66.298 65.384 0.914 RESID 53 (V): CB 31.810 31.810 31.939 -0.129 RESID 53 (V): H 7.864 7.864 7.395 0.469 RESID 54 (V): N 116.929 116.929 120.364 -3.435 RESID 54 (V): HA 3.702 3.702 3.702 -0.000 RESID 54 (V): CA 66.067 66.067 65.725 0.342 RESID 54 (V): CB 31.801 31.801 31.670 0.131 RESID 54 (V): H 7.958 7.958 7.628 0.330 RESID 55 (N): N 115.543 115.543 118.137 -2.594 RESID 55 (N): HA 4.630 4.630 4.528 0.102 RESID 55 (N): CA 55.460 55.460 55.588 -0.128 RESID 55 (N): CB 39.929 39.929 38.795 1.134 RESID 55 (N): H 7.823 7.823 8.149 -0.326 RESID 56 (V): N 116.125 116.125 117.416 -1.291 RESID 56 (V): HA 4.097 4.097 3.863 0.234 RESID 56 (V): CA 64.139 64.139 63.578 0.561 RESID 56 (V): CB 32.003 32.003 32.515 -0.512 RESID 56 (V): H 7.664 7.664 7.161 0.503 RESID 57 (I): N 116.872 116.872 118.840 -1.968 RESID 57 (I): HA 4.009 4.009 3.934 0.075 RESID 57 (I): CA 63.550 63.550 62.539 1.011 RESID 57 (I): CB 37.763 37.763 37.043 0.720 RESID 57 (I): H 7.587 7.587 7.587 -0.000 RESID 58 (E): N 118.190 118.190 120.818 -2.628 RESID 58 (E): HA 4.199 4.199 4.126 0.073 RESID 58 (E): CA 60.305 60.305 61.832 -1.527 RESID 58 (E): H 8.114 8.114 7.697 0.417 RESID 59 (P): HA 4.509 4.509 4.356 0.153 RESID 59 (P): CA 65.562 65.562 65.246 0.316 RESID 59 (P): CB 31.466 31.466 31.208 0.258 RESID 60 (C): N 115.035 115.035 117.465 -2.430 RESID 60 (C): HA 4.268 4.268 4.109 0.159 RESID 60 (C): CA 62.113 62.113 63.542 -1.429 RESID 60 (C): CB 26.990 26.990 27.543 -0.553 RESID 60 (C): H 7.913 7.913 7.680 0.233 RESID 61 (K): N 121.184 121.184 120.528 0.656 RESID 61 (K): HA 4.272 4.272 3.941 0.331 RESID 61 (K): CA 59.089 59.089 60.212 -1.123 RESID 61 (K): CB 32.428 32.428 32.131 0.297 RESID 61 (K): H 8.197 8.197 8.218 -0.021 RESID 62 (K): N 118.253 118.253 117.499 0.754 RESID 62 (K): CA 57.844 57.844 59.104 -1.260 RESID 62 (K): CB 32.090 32.090 32.371 -0.281 RESID 62 (K): H 7.982 7.982 7.616 0.366 RESID 63 (F): N 118.763 118.763 117.802 0.961 RESID 63 (F): HA 4.255 4.255 4.462 -0.207 RESID 63 (F): CA 60.534 60.534 59.519 1.015 RESID 63 (F): CB 39.150 39.150 39.700 -0.550 RESID 63 (F): H 8.155 8.155 7.592 0.563 RESID 64 (S): N 114.881 114.881 115.957 -1.076 RESID 64 (S): HA 4.268 4.268 4.176 0.092 RESID 64 (S): CA 61.588 61.588 62.119 -0.531 RESID 64 (S): CB 63.175 63.175 62.869 0.306 RESID 64 (S): H 8.218 8.218 8.099 0.119 RESID 65 (E): N 120.937 120.937 118.482 2.455 RESID 65 (E): HA 4.284 4.284 4.141 0.143 RESID 65 (E): CA 58.211 58.211 58.181 0.029 RESID 65 (E): CB 28.962 28.962 29.642 -0.680 RESID 65 (E): H 8.067 8.067 7.668 0.399 RESID 66 (L): N 118.904 118.904 120.035 -1.131 RESID 66 (L): HA 4.263 4.263 4.071 0.192 RESID 66 (L): CA 57.222 57.222 57.245 -0.023 RESID 66 (L): CB 42.325 42.325 41.834 0.491 RESID 66 (L): H 8.003 8.003 7.470 0.533 RESID 67 (T): N 108.190 108.190 111.979 -3.789 RESID 67 (T): HA 4.043 4.043 4.115 -0.072 RESID 67 (T): CA 64.579 64.579 64.338 0.241 RESID 67 (T): CB 69.410 69.410 68.221 1.189 RESID 67 (T): H 7.783 7.783 7.622 0.161 RESID 68 (G): N 108.141 108.141 108.353 -0.212 RESID 68 (G): CA 46.244 46.244 45.538 0.706 RESID 68 (G): H 7.964 7.964 7.408 0.556 RESID 69 (L): N 120.124 120.124 120.755 -0.631 RESID 69 (L): HA 4.352 4.352 4.734 -0.382 RESID 69 (L): CA 56.486 56.486 56.239 0.247 RESID 69 (L): CB 42.374 42.374 42.492 -0.117 RESID 69 (L): H 7.749 7.749 7.600 0.149 RESID 70 (V): N 115.546 115.546 118.747 -3.201 RESID 70 (V): HA 3.935 3.935 3.910 0.025 RESID 70 (V): CA 63.630 63.630 65.037 -1.407 RESID 70 (V): CB 32.264 32.264 32.164 0.100 RESID 70 (V): H 7.607 7.607 7.657 -0.050 RESID 71 (F): N 119.035 119.035 115.143 3.892 RESID 71 (F): HA 4.558 4.558 4.507 0.051 RESID 71 (F): CA 58.547 58.547 59.219 -0.672 RESID 71 (F): CB 39.300 39.300 39.422 -0.122 RESID 71 (F): H 7.618 7.618 7.923 -0.305 RESID 72 (Y): N 118.365 118.365 119.009 -0.644 RESID 72 (Y): HA 4.579 4.579 4.514 0.065 RESID 72 (Y): CA 58.097 58.097 58.635 -0.538 RESID 72 (Y): CB 39.244 39.244 40.536 -1.292 RESID 72 (Y): H 7.740 7.740 8.047 -0.307 RESID 73 (L): N 121.184 121.184 118.834 2.350 RESID 73 (L): HA 4.575 4.575 4.607 -0.032 RESID 73 (L): CA 53.549 53.549 52.769 0.780 RESID 73 (L): CB 42.081 42.081 43.405 -1.324 RESID 73 (L): H 7.713 7.713 7.401 0.312 RESID 74 (P): HA 4.638 4.638 4.507 0.131 RESID 74 (P): CA 63.204 63.204 62.802 0.402 RESID 74 (P): CB 31.681 31.681 32.304 -0.623 RESID 75 (T): N 113.231 113.231 117.570 -4.339 RESID 75 (T): HA 4.339 4.339 4.596 -0.257 RESID 75 (T): CA 62.684 62.684 61.702 0.982 RESID 75 (T): H 8.217 8.217 8.488 -0.271 RESID 76 (D): N 120.892 120.892 119.562 1.330 RESID 76 (D): HA 4.790 4.790 4.666 0.124 RESID 76 (D): CA 54.239 54.239 53.807 0.431 RESID 76 (D): CB 40.315 40.315 42.704 -2.389 RESID 76 (D): H 8.406 8.406 7.668 0.738 RESID 77 (S): N 115.861 115.861 115.985 -0.124 RESID 77 (S): HA 4.345 4.345 4.351 -0.006 RESID 77 (S): CA 60.528 60.528 59.454 1.074 RESID 77 (S): CB 63.812 63.812 63.545 0.267 RESID 77 (S): H 8.238 8.238 8.626 -0.388 RESID 78 (G): N 110.440 110.440 107.428 3.012 RESID 78 (G): CA 46.653 46.653 45.110 1.543 RESID 78 (G): H 8.570 8.570 7.747 0.823 RESID 79 (E): N 121.242 121.242 121.315 -0.073 RESID 79 (E): HA 4.320 4.320 4.009 0.311 RESID 79 (E): CA 58.018 58.018 60.468 -2.450 RESID 79 (E): CB 29.082 29.082 29.768 -0.686 RESID 79 (E): H 8.237 8.237 8.460 -0.223 RESID 80 (K): N 119.708 119.708 117.519 2.189 RESID 80 (K): HA 4.319 4.319 4.255 0.064 RESID 80 (K): CA 57.881 57.881 58.358 -0.477 RESID 80 (K): CB 32.746 32.746 31.947 0.799 RESID 80 (K): H 8.252 8.252 8.545 -0.293 RESID 81 (M): N 119.849 119.849 117.931 1.918 RESID 81 (M): HA 4.367 4.367 4.267 0.100 RESID 81 (M): CA 57.845 57.845 59.400 -1.555 RESID 81 (M): CB 32.658 32.658 32.080 0.578 RESID 81 (M): H 8.419 8.419 7.941 0.478 RESID 82 (T): N 114.947 114.947 114.409 0.538 RESID 82 (T): HA 4.132 4.132 3.998 0.134 RESID 82 (T): CA 65.377 65.377 66.956 -1.579 RESID 82 (T): CB 69.035 69.035 68.797 0.238 RESID 82 (T): H 8.115 8.115 8.330 -0.215 RESID 83 (E): N 121.416 121.416 119.383 2.033 RESID 83 (E): HA 4.373 4.373 4.157 0.216 RESID 83 (E): CA 58.064 58.064 59.230 -1.166 RESID 83 (E): CB 28.942 28.942 29.473 -0.531 RESID 83 (E): H 8.336 8.336 7.693 0.643 RESID 84 (S): N 115.783 115.783 114.032 1.751 RESID 84 (S): HA 4.278 4.278 4.404 -0.126 RESID 84 (S): CA 61.685 61.685 61.712 -0.027 RESID 84 (S): H 8.191 8.191 8.159 0.032 RESID 85 (K): N 121.318 121.318 119.634 1.684 RESID 85 (K): HA 4.085 4.085 4.140 -0.055 RESID 85 (K): CA 59.788 59.788 58.973 0.815 RESID 85 (K): CB 32.430 32.430 32.314 0.116 RESID 85 (K): H 8.113 8.113 7.471 0.642 RESID 86 (S): N 115.042 115.042 114.577 0.465 RESID 86 (S): HA 4.389 4.389 4.421 -0.032 RESID 86 (S): CA 61.437 61.437 60.048 1.389 RESID 86 (S): CB 63.116 63.116 63.007 0.110 RESID 86 (S): H 8.066 8.066 7.525 0.541 RESID 87 (V): N 122.920 122.920 121.584 1.336 RESID 87 (V): HA 4.380 4.380 3.840 0.540 RESID 87 (V): CA 66.123 66.123 66.099 0.024 RESID 87 (V): CB 31.379 31.379 31.599 -0.220 RESID 87 (V): H 8.103 8.103 7.669 0.434 RESID 88 (L): N 119.501 119.501 119.139 0.362 RESID 88 (L): HA 4.122 4.122 4.146 -0.024 RESID 88 (L): CA 57.906 57.906 57.232 0.674 RESID 88 (L): CB 41.944 41.944 41.748 0.196 RESID 88 (L): H 8.146 8.146 7.509 0.637 RESID 89 (K): N 120.285 120.285 118.921 1.364 RESID 89 (K): HA 4.095 4.095 4.096 -0.001 RESID 89 (K): CA 59.887 59.887 59.053 0.834 RESID 89 (K): CB 32.226 32.226 32.340 -0.114 RESID 89 (K): H 8.245 8.245 7.598 0.647 RESID 90 (S): N 115.131 115.131 113.977 1.154 RESID 90 (S): HA 4.362 4.362 4.327 0.035 RESID 90 (S): CA 61.815 61.815 59.852 1.963 RESID 90 (S): H 8.037 8.037 7.883 0.154 RESID 91 (L): N 120.855 120.855 121.828 -0.973 RESID 91 (L): HA 4.148 4.148 4.204 -0.056 RESID 91 (L): CA 58.413 58.413 57.512 0.901 RESID 91 (L): CB 42.175 42.175 41.675 0.500 RESID 91 (L): H 8.445 8.445 7.359 1.086 RESID 92 (T): N 112.933 112.933 114.995 -2.062 RESID 92 (T): HA 3.904 3.904 3.859 0.045 RESID 92 (T): CA 67.390 67.390 67.269 0.120 RESID 92 (T): CB 69.367 69.367 68.576 0.791 RESID 92 (T): H 8.383 8.383 7.633 0.750 RESID 93 (E): N 120.387 120.387 120.288 0.099 RESID 93 (E): CA 59.487 59.487 59.665 -0.178 RESID 93 (E): CB 29.145 29.145 29.565 -0.420 RESID 93 (E): H 7.971 7.971 8.268 -0.297 RESID 94 (K): N 118.470 118.470 118.442 0.028 RESID 94 (K): HA 4.166 4.166 4.237 -0.071 RESID 94 (K): CA 59.046 59.046 57.794 1.252 RESID 94 (K): CB 32.347 32.347 32.462 -0.115 RESID 94 (K): H 7.804 7.804 7.738 0.066 RESID 95 (L): N 118.397 118.397 119.777 -1.380 RESID 95 (L): HA 4.159 4.159 4.148 0.011 RESID 95 (L): CA 57.877 57.877 57.074 0.803 RESID 95 (L): CB 41.949 41.949 42.041 -0.092 RESID 95 (L): H 8.256 8.256 7.376 0.880 RESID 96 (K): N 117.747 117.747 116.922 0.825 RESID 96 (K): HA 3.940 3.940 4.163 -0.223 RESID 96 (K): CA 60.282 60.282 58.806 1.476 RESID 96 (K): CB 32.349 32.349 32.787 -0.438 RESID 96 (K): H 8.105 8.105 8.144 -0.039 RESID 97 (K): N 116.451 116.451 120.112 -3.661 RESID 97 (K): HA 4.167 4.167 4.204 -0.037 RESID 97 (K): CA 58.543 58.543 57.380 1.163 RESID 97 (K): CB 32.151 32.151 31.969 0.182 RESID 97 (K): H 7.520 7.520 7.476 0.044 RESID 98 (I): N 117.587 117.587 122.228 -4.641 RESID 98 (I): HA 3.930 3.930 3.784 0.146 RESID 98 (I): CA 64.299 64.299 63.925 0.374 RESID 98 (I): CB 37.749 37.749 38.065 -0.316 RESID 98 (I): H 7.782 7.782 7.567 0.215 RESID 99 (V): N 116.989 116.989 118.938 -1.949 RESID 99 (V): HA 3.825 3.825 3.669 0.156 RESID 99 (V): CA 65.963 65.963 65.030 0.933 RESID 99 (V): CB 31.482 31.482 31.527 -0.045 RESID 99 (V): H 7.917 7.917 7.422 0.495 RESID 100 (E): N 116.782 116.782 118.508 -1.726 RESID 100 (E): HA 4.213 4.213 4.186 0.027 RESID 100 (E): CA 57.974 57.974 57.714 0.260 RESID 100 (E): CB 28.923 28.923 30.359 -1.436 RESID 100 (E): H 7.702 7.702 8.012 -0.310 RESID 101 (L): N 118.218 118.218 120.417 -2.199 RESID 101 (L): HA 4.155 4.155 4.300 -0.145 RESID 101 (L): CA 55.736 55.736 56.907 -1.171 RESID 101 (L): CB 43.039 43.039 43.799 -0.760 RESID 101 (L): H 7.751 7.751 7.745 0.006 RESID 102 (I): N 119.412 119.412 117.184 2.228 RESID 102 (I): HA 3.727 3.727 4.390 -0.663 RESID 102 (I): CA 61.809 61.809 58.612 3.197 RESID 102 (I): H 7.559 7.559 7.742 -0.183 RESID 103 (P): HA 4.587 4.587 4.647 -0.060 RESID 103 (P): CA 64.289 64.289 62.833 1.456 RESID 103 (P): CB 31.886 31.886 32.425 -0.539 RESID 104 (S): N 112.794 112.794 117.088 -4.294 RESID 104 (S): HA 4.571 4.571 4.697 -0.126 RESID 104 (S): CA 59.286 59.286 57.129 2.157 RESID 104 (S): CB 63.849 63.849 64.453 -0.604 RESID 104 (S): H 8.100 8.100 8.074 0.026 RESID 105 (T): N 114.655 114.655 112.920 1.735 RESID 105 (T): HA 4.318 4.318 4.288 0.030 RESID 105 (T): CA 64.056 64.056 62.519 1.537 RESID 105 (T): CB 69.861 69.861 69.294 0.567 RESID 105 (T): H 8.186 8.186 8.155 0.031 RESID 106 (S): N 116.165 116.165 115.213 0.952 RESID 106 (S): HA 4.344 4.344 4.582 -0.238 RESID 106 (S): CA 60.864 60.864 58.796 2.068 RESID 106 (S): CB 63.462 63.462 62.932 0.530 RESID 106 (S): H 8.200 8.200 8.665 -0.465 RESID 107 (S): N 116.732 116.732 117.147 -0.415 RESID 107 (S): HA 4.413 4.413 4.432 -0.019 RESID 107 (S): CA 60.051 60.051 61.098 -1.047 RESID 107 (S): CB 63.921 63.921 63.663 0.258 RESID 107 (S): H 8.114 8.114 7.564 0.550 RESID 108 (A): N 122.523 122.523 123.850 -1.327 RESID 108 (A): HA 4.434 4.434 4.303 0.131 RESID 108 (A): CA 53.482 53.482 54.459 -0.977 RESID 108 (A): CB 19.331 19.331 18.212 1.119 RESID 108 (A): H 8.022 8.022 7.486 0.536 RESID 109 (V): N 117.146 117.146 120.382 -3.236 RESID 109 (V): HA 3.788 3.788 3.831 -0.043 RESID 109 (V): CA 66.835 66.835 68.038 -1.203 RESID 109 (V): H 7.829 7.829 8.274 -0.445 RESID 110 (P): HA 4.480 4.480 4.338 0.142 RESID 110 (P): CA 65.445 65.445 65.120 0.325 RESID 110 (P): CB 31.379 31.379 31.303 0.076 RESID 111 (L): N 117.393 117.393 119.180 -1.787 RESID 111 (L): HA 4.213 4.213 4.279 -0.066 RESID 111 (L): CA 57.782 57.782 56.775 1.007 RESID 111 (L): CB 42.448 42.448 42.364 0.084 RESID 111 (L): H 7.538 7.538 7.262 0.276 RESID 112 (I): N 117.001 117.001 120.325 -3.324 RESID 112 (I): HA 4.001 4.001 3.880 0.121 RESID 112 (I): CA 64.626 64.626 64.639 -0.013 RESID 112 (I): H 8.118 8.118 8.692 -0.574 RESID 113 (G): N 106.840 106.840 107.421 -0.581 RESID 113 (G): CA 47.772 47.772 47.122 0.650 RESID 113 (G): H 8.409 8.409 7.976 0.433 RESID 114 (K): N 120.736 120.736 122.010 -1.274 RESID 114 (K): HA 4.120 4.120 4.074 0.046 RESID 114 (K): CA 59.138 59.138 59.099 0.039 RESID 114 (K): H 7.847 7.847 7.845 0.002 RESID 115 (Y): N 117.055 117.055 117.759 -0.704 RESID 115 (Y): HA 4.272 4.272 4.335 -0.063 RESID 115 (Y): CA 60.430 60.430 61.015 -0.585 RESID 115 (Y): H 7.891 7.891 7.729 0.162 RESID 116 (M): H 8.170 8.170 8.366 -0.196 RESID 117 (L): N 117.768 117.768 119.010 -1.242 RESID 117 (L): HA 3.909 3.909 4.059 -0.149 RESID 117 (L): CA 58.594 58.594 57.256 1.338 RESID 117 (L): CB 41.336 41.336 42.035 -0.699 RESID 117 (L): H 7.781 7.781 7.553 0.228 RESID 118 (F): N 118.204 118.204 120.484 -2.280 RESID 118 (F): HA 4.428 4.428 4.069 0.359 RESID 118 (F): CA 60.735 60.735 61.455 -0.720 RESID 118 (F): H 8.024 8.024 8.293 -0.269 RESID 119 (T): N 114.941 114.941 113.818 1.123 RESID 119 (T): HA 3.972 3.972 3.900 0.072 RESID 119 (T): CA 67.518 67.518 66.493 1.025 RESID 119 (T): CB 69.194 69.194 68.595 0.599 RESID 119 (T): H 8.171 8.171 7.872 0.299 RESID 120 (K): N 121.758 121.758 120.879 0.879 RESID 120 (K): HA 3.980 3.980 4.044 -0.064 RESID 120 (K): CA 60.810 60.810 59.273 1.537 RESID 120 (K): CB 32.515 32.515 32.082 0.433 RESID 120 (K): H 8.359 8.359 7.441 0.918 RESID 121 (E): N 117.504 117.504 120.574 -3.070 RESID 121 (E): HA 4.214 4.214 3.988 0.226 RESID 121 (E): CA 59.240 59.240 59.207 0.033 RESID 121 (E): CB 28.383 28.383 29.597 -1.214 RESID 121 (E): H 8.222 8.222 8.358 -0.136 RESID 122 (F): N 121.586 121.586 119.973 1.613 RESID 122 (F): HA 4.294 4.294 4.084 0.210 RESID 122 (F): CA 61.574 61.574 61.254 0.320 RESID 122 (F): CB 39.359 39.359 38.835 0.524 RESID 122 (F): H 8.562 8.562 7.732 0.830 RESID 123 (V): N 121.558 121.558 118.404 3.154 RESID 123 (V): HA 3.516 3.516 3.472 0.044 RESID 123 (V): CA 67.608 67.608 65.780 1.828 RESID 123 (V): CB 31.461 31.461 31.148 0.313 RESID 123 (V): H 8.784 8.784 7.414 1.370 RESID 124 (E): N 118.314 118.314 120.196 -1.882 RESID 124 (E): HA 4.042 4.042 4.054 -0.012 RESID 124 (E): CA 60.207 60.207 58.879 1.328 RESID 124 (E): CB 28.425 28.425 28.994 -0.569 RESID 124 (E): H 8.564 8.564 8.250 0.314 RESID 125 (S): N 114.779 114.779 115.873 -1.094 RESID 125 (S): HA 4.265 4.265 4.038 0.227 RESID 125 (S): CA 62.342 62.342 62.219 0.123 RESID 125 (S): CB 63.162 63.162 62.758 0.404 RESID 125 (S): H 8.348 8.348 8.325 0.023 RESID 126 (S): N 118.464 118.464 118.141 0.323 RESID 126 (S): HA 4.069 4.069 4.484 -0.415 RESID 126 (S): CA 62.846 62.846 61.929 0.917 RESID 126 (S): H 8.144 8.144 7.808 0.336 RESID 127 (I): N 124.705 124.705 118.004 6.701 RESID 127 (I): HA 3.681 3.681 4.207 -0.526 RESID 127 (I): CA 65.641 65.641 63.585 2.056 RESID 127 (I): CB 38.034 38.034 37.498 0.536 RESID 127 (I): H 8.280 8.280 7.729 0.551 RESID 128 (K): N 119.907 119.907 121.848 -1.941 RESID 128 (K): CA 59.885 59.885 59.374 0.511 RESID 128 (K): CB 32.248 32.248 32.617 -0.369 RESID 128 (K): H 7.741 7.741 7.878 -0.137 RESID 129 (I): N 118.807 118.807 117.938 0.869 RESID 129 (I): HA 4.107 4.107 3.876 0.231 RESID 129 (I): CA 64.392 64.392 64.897 -0.505 RESID 129 (I): CB 38.050 38.050 38.216 -0.166 RESID 129 (I): H 8.215 8.215 8.618 -0.403 RESID 130 (T): N 117.328 117.328 112.702 4.626 RESID 130 (T): HA 3.921 3.921 3.949 -0.028 RESID 130 (T): CA 68.210 68.210 64.956 3.255 RESID 130 (T): H 7.988 7.988 7.834 0.154 RESID 131 (E): N 118.968 118.968 121.722 -2.754 RESID 131 (E): HA 3.978 3.978 3.982 -0.004 RESID 131 (E): CA 59.600 59.600 59.258 0.342 RESID 131 (E): H 8.439 8.439 7.888 0.551 RESID 132 (E): N 118.712 118.712 117.831 0.881 RESID 132 (E): HA 4.226 4.226 4.167 0.059 RESID 132 (E): CA 59.267 59.267 57.898 1.369 RESID 132 (E): CB 28.619 28.619 29.917 -1.298 RESID 132 (E): H 7.987 7.987 7.536 0.451 RESID 133 (V): N 120.060 120.060 118.502 1.558 RESID 133 (V): HA 3.867 3.867 3.801 0.066 RESID 133 (V): CA 66.330 66.330 64.370 1.960 RESID 133 (V): CB 32.156 32.156 32.353 -0.197 RESID 133 (V): H 8.341 8.341 7.693 0.648 RESID 134 (I): N 119.699 119.699 120.290 -0.591 RESID 134 (I): HA 3.860 3.860 3.957 -0.097 RESID 134 (I): CA 65.184 65.184 61.746 3.438 RESID 134 (I): CB 37.902 37.902 37.783 0.118 RESID 134 (I): H 8.331 8.331 7.697 0.634 RESID 135 (N): N 117.396 117.396 116.758 0.638 RESID 135 (N): HA 4.675 4.675 4.648 0.027 RESID 135 (N): CA 55.505 55.505 55.822 -0.317 RESID 135 (N): CB 39.127 39.127 39.049 0.078 RESID 135 (N): H 8.318 8.318 8.084 0.234 RESID 136 (T): N 111.419 111.419 114.245 -2.826 RESID 136 (T): HA 4.308 4.308 4.337 -0.029 RESID 136 (T): CA 63.872 63.872 66.191 -2.318 RESID 136 (T): CB 69.779 69.779 69.184 0.595 RESID 136 (T): H 8.006 8.006 7.484 0.522 RESID 137 (H): N 118.612 118.612 121.207 -2.595 RESID 137 (H): HA 4.703 4.703 4.573 0.130 RESID 137 (H): CA 56.460 56.460 59.328 -2.868 RESID 137 (H): CB 28.712 28.712 29.923 -1.211 RESID 137 (H): H 8.013 8.013 8.267 -0.254 RESID 138 (H): N 118.709 118.709 117.063 1.646 RESID 138 (H): HA 4.826 4.826 4.298 0.528 RESID 138 (H): CA 55.514 55.514 57.792 -2.278 RESID 138 (H): CB 29.246 29.246 30.384 -1.137 RESID 138 (H): H 8.169 8.169 7.963 0.206 RESID 139 (R): N 123.025 123.025 119.218 3.807 RESID 139 (R): HA 4.566 4.566 3.989 0.577 RESID 139 (R): CA 56.394 56.394 58.274 -1.880 RESID 139 (R): CB 31.021 31.021 30.633 0.388 RESID 139 (R): H 8.419 8.419 8.303 0.116 N HA C CA CB H RESID 9 (A): -1.947 -0.062 ----- 0.235 -1.138 -0.155 RESID 10 (M): 1.650 -0.005 ----- -0.558 -0.264 0.342 RESID 11 (V): 5.378 -0.088 ----- 1.539 0.284 0.368 RESID 12 (I): -1.421 -0.154 ----- 0.922 -0.714 -0.214 RESID 13 (D): -0.679 -0.265 ----- 1.191 -1.550 0.385 RESID 14 (H): -0.940 0.003 ----- -0.114 -2.027 -0.015 RESID 15 (I): 0.304 -0.086 ----- 1.315 0.961 0.739 RESID 16 (L): -3.366 0.317 ----- 0.341 ----- 0.153 RESID 17 (K): 0.602 0.045 ----- 0.657 0.386 0.207 RESID 18 (C): -1.499 0.016 ----- 1.029 -0.529 0.116 RESID 19 (V): -0.417 -0.240 ----- 2.623 0.494 0.341 RESID 20 (F): 0.185 -0.036 ----- 0.822 -0.191 0.004 RESID 21 (D): -1.702 -0.038 ----- 0.057 -0.844 0.799 RESID 22 (K): -1.376 0.143 ----- -0.841 -0.171 0.203 RESID 23 (I): -0.370 0.444 ----- 0.431 ----- 0.846 RESID 24 (C): 0.685 -0.117 ----- 1.221 -0.941 0.475 RESID 25 (K): 0.501 ----- ----- 0.265 0.049 0.479 RESID 26 (I): -0.246 0.123 ----- 0.864 -0.037 -0.577 RESID 27 (G): 3.401 ----- ----- 0.587 ----- 0.907 RESID 28 (T): -1.814 -0.493 ----- 1.079 0.012 0.280 RESID 29 (E): -1.811 ----- ----- -1.625 -0.625 0.223 RESID 30 (S): -1.817 0.159 ----- -1.177 ----- 0.219 RESID 31 (V): 1.647 0.859 ----- -0.674 0.778 0.192 RESID 32 (E): 0.776 0.223 ----- -1.047 -0.804 0.487 RESID 33 (A): -0.211 0.263 ----- 0.304 0.609 0.595 RESID 34 (G): -0.818 ----- ----- 0.461 ----- 0.343 RESID 35 (R): -0.303 -0.022 ----- 2.042 0.687 0.402 RESID 36 (L): -2.584 0.119 ----- -0.356 0.232 -0.292 RESID 37 (I): -0.842 0.287 ----- 0.299 0.645 -0.096 RESID 38 (E): 1.340 0.283 ----- -1.175 -0.366 0.508 RESID 39 (L): 0.962 0.198 ----- 0.064 0.916 0.469 RESID 40 (S): 1.174 0.134 ----- -0.512 0.421 0.449 RESID 41 (Q): 1.965 0.083 ----- -0.660 -0.354 0.277 RESID 42 (E): 4.538 0.020 ----- 0.161 -2.575 -0.419 RESID 43 (G): 1.138 ----- ----- 0.255 ----- 0.172 RESID 44 (G): -0.348 ----- ----- -0.298 ----- 0.381 RESID 48 (G): ----- ----- ----- 1.462 ----- ----- RESID 49 (P): ----- -0.026 ----- 1.031 0.390 ----- RESID 50 (L): -1.160 -0.019 ----- 0.502 0.293 0.311 RESID 51 (Y): -2.401 -0.028 ----- 0.235 0.093 -0.140 RESID 52 (F): -1.937 0.816 ----- 0.347 0.489 -0.012 RESID 53 (V): -0.758 0.341 ----- 0.914 -0.129 0.469 RESID 54 (V): -3.435 -0.000 ----- 0.342 0.131 0.330 RESID 55 (N): -2.594 0.102 ----- -0.128 1.134 -0.326 RESID 56 (V): -1.291 0.234 ----- 0.561 -0.512 0.503 RESID 57 (I): -1.968 0.075 ----- 1.011 0.720 -0.000 RESID 58 (E): -2.628 0.073 ----- -1.527 ----- 0.417 RESID 59 (P): ----- 0.153 ----- 0.316 0.258 ----- RESID 60 (C): -2.430 0.159 ----- -1.429 -0.553 0.233 RESID 61 (K): 0.656 0.331 ----- -1.123 0.297 -0.021 RESID 62 (K): 0.754 ----- ----- -1.260 -0.281 0.366 RESID 63 (F): 0.961 -0.207 ----- 1.015 -0.550 0.563 RESID 64 (S): -1.076 0.092 ----- -0.531 0.306 0.119 RESID 65 (E): 2.455 0.143 ----- 0.029 -0.680 0.399 RESID 66 (L): -1.131 0.192 ----- -0.023 0.491 0.533 RESID 67 (T): -3.789 -0.072 ----- 0.241 1.189 0.161 RESID 68 (G): -0.212 ----- ----- 0.706 ----- 0.556 RESID 69 (L): -0.631 -0.382 ----- 0.247 -0.117 0.149 RESID 70 (V): -3.201 0.025 ----- -1.407 0.100 -0.050 RESID 71 (F): 3.892 0.051 ----- -0.672 -0.122 -0.305 RESID 72 (Y): -0.644 0.065 ----- -0.538 -1.292 -0.307 RESID 73 (L): 2.350 -0.032 ----- 0.780 -1.324 0.312 RESID 74 (P): ----- 0.131 ----- 0.402 -0.623 ----- RESID 75 (T): -4.339 -0.257 ----- 0.982 ----- -0.271 RESID 76 (D): 1.330 0.124 ----- 0.431 -2.389 0.738 RESID 77 (S): -0.124 -0.006 ----- 1.074 0.267 -0.388 RESID 78 (G): 3.012 ----- ----- 1.543 ----- 0.823 RESID 79 (E): -0.073 0.311 ----- -2.450 -0.686 -0.223 RESID 80 (K): 2.189 0.064 ----- -0.477 0.799 -0.293 RESID 81 (M): 1.918 0.100 ----- -1.555 0.578 0.478 RESID 82 (T): 0.538 0.134 ----- -1.579 0.238 -0.215 RESID 83 (E): 2.033 0.216 ----- -1.166 -0.531 0.643 RESID 84 (S): 1.751 -0.126 ----- -0.027 ----- 0.032 RESID 85 (K): 1.684 -0.055 ----- 0.815 0.116 0.642 RESID 86 (S): 0.465 -0.032 ----- 1.389 0.110 0.541 RESID 87 (V): 1.336 0.540 ----- 0.024 -0.220 0.434 RESID 88 (L): 0.362 -0.024 ----- 0.674 0.196 0.637 RESID 89 (K): 1.364 -0.001 ----- 0.834 -0.114 0.647 RESID 90 (S): 1.154 0.035 ----- 1.963 ----- 0.154 RESID 91 (L): -0.973 -0.056 ----- 0.901 0.500 1.086 RESID 92 (T): -2.062 0.045 ----- 0.120 0.791 0.750 RESID 93 (E): 0.099 ----- ----- -0.178 -0.420 -0.297 RESID 94 (K): 0.028 -0.071 ----- 1.252 -0.115 0.066 RESID 95 (L): -1.380 0.011 ----- 0.803 -0.092 0.880 RESID 96 (K): 0.825 -0.223 ----- 1.476 -0.438 -0.039 RESID 97 (K): -3.661 -0.037 ----- 1.163 0.182 0.044 RESID 98 (I): -4.641 0.146 ----- 0.374 -0.316 0.215 RESID 99 (V): -1.949 0.156 ----- 0.933 -0.045 0.495 RESID 100 (E): -1.726 0.027 ----- 0.260 -1.436 -0.310 RESID 101 (L): -2.199 -0.145 ----- -1.171 -0.760 0.006 RESID 102 (I): 2.228 -0.663 ----- 3.197 ----- -0.183 RESID 103 (P): ----- -0.060 ----- 1.456 -0.539 ----- RESID 104 (S): -4.294 -0.126 ----- 2.157 -0.604 0.026 RESID 105 (T): 1.735 0.030 ----- 1.537 0.567 0.031 RESID 106 (S): 0.952 -0.238 ----- 2.068 0.530 -0.465 RESID 107 (S): -0.415 -0.019 ----- -1.047 0.258 0.550 RESID 108 (A): -1.327 0.131 ----- -0.977 1.119 0.536 RESID 109 (V): -3.236 -0.043 ----- -1.203 ----- -0.445 RESID 110 (P): ----- 0.142 ----- 0.325 0.076 ----- RESID 111 (L): -1.787 -0.066 ----- 1.007 0.084 0.276 RESID 112 (I): -3.324 0.121 ----- -0.013 ----- -0.574 RESID 113 (G): -0.581 ----- ----- 0.650 ----- 0.433 RESID 114 (K): -1.274 0.046 ----- 0.039 ----- 0.002 RESID 115 (Y): -0.704 -0.063 ----- -0.585 ----- 0.162 RESID 116 (M): ----- ----- ----- ----- ----- -0.196 RESID 117 (L): -1.242 -0.149 ----- 1.338 -0.699 0.228 RESID 118 (F): -2.280 0.359 ----- -0.720 ----- -0.269 RESID 119 (T): 1.123 0.072 ----- 1.025 0.599 0.299 RESID 120 (K): 0.879 -0.064 ----- 1.537 0.433 0.918 RESID 121 (E): -3.070 0.226 ----- 0.033 -1.214 -0.136 RESID 122 (F): 1.613 0.210 ----- 0.320 0.524 0.830 RESID 123 (V): 3.154 0.044 ----- 1.828 0.313 1.370 RESID 124 (E): -1.882 -0.012 ----- 1.328 -0.569 0.314 RESID 125 (S): -1.094 0.227 ----- 0.123 0.404 0.023 RESID 126 (S): 0.323 -0.415 ----- 0.917 ----- 0.336 RESID 127 (I): 6.701 -0.526 ----- 2.056 0.536 0.551 RESID 128 (K): -1.941 ----- ----- 0.511 -0.369 -0.137 RESID 129 (I): 0.869 0.231 ----- -0.505 -0.166 -0.403 RESID 130 (T): 4.626 -0.028 ----- 3.255 ----- 0.154 RESID 131 (E): -2.754 -0.004 ----- 0.342 ----- 0.551 RESID 132 (E): 0.881 0.059 ----- 1.369 -1.298 0.451 RESID 133 (V): 1.558 0.066 ----- 1.960 -0.197 0.648 RESID 134 (I): -0.591 -0.097 ----- 3.438 0.118 0.634 RESID 135 (N): 0.638 0.027 ----- -0.317 0.078 0.234 RESID 136 (T): -2.826 -0.029 ----- -2.318 0.595 0.522 RESID 137 (H): -2.595 0.130 ----- -2.868 -1.211 -0.254 RESID 138 (H): 1.646 0.528 ----- -2.278 -1.137 0.206 RESID 139 (R): 3.807 0.577 ----- -1.880 0.388 0.116 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 121 Average Difference: 0.215 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 131 Average Difference: -0.061 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 128 Average Difference: -0.309 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 104 Average Difference: 0.127 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 123 Average Difference: -0.234 +/- 0.377 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.826 -0.088 RESID 8 (H): CA 55.776 55.776 54.937 0.839 RESID 8 (H): CB 29.344 29.344 30.428 -1.085 RESID 8 (H): H 8.686 8.686 7.710 0.976 RESID 9 (A): N 124.079 124.079 126.927 -2.848 RESID 9 (A): HA 4.387 4.387 4.454 -0.067 RESID 9 (A): CA 53.287 53.287 53.226 0.061 RESID 9 (A): CB 19.175 19.175 20.346 -1.171 RESID 9 (A): H 8.457 8.457 8.684 -0.227 RESID 10 (M): N 120.430 120.430 119.620 0.810 RESID 10 (M): HA 4.390 4.390 4.246 0.144 RESID 10 (M): CA 57.753 57.753 58.312 -0.559 RESID 10 (M): CB 32.355 32.355 33.072 -0.717 RESID 10 (M): H 8.545 8.545 8.443 0.102 RESID 11 (V): N 119.159 119.159 117.321 1.838 RESID 11 (V): HA 4.016 4.016 3.933 0.083 RESID 11 (V): CA 65.271 65.271 64.741 0.530 RESID 11 (V): CB 31.611 31.611 31.702 -0.091 RESID 11 (V): H 8.339 8.339 7.871 0.468 RESID 12 (I): N 119.461 119.461 119.713 -0.252 RESID 12 (I): HA 3.953 3.953 4.146 -0.193 RESID 12 (I): CA 64.334 64.334 63.663 0.671 RESID 12 (I): CB 37.496 37.496 38.324 -0.828 RESID 12 (I): H 7.705 7.705 7.903 -0.198 RESID 13 (D): N 119.460 119.460 119.698 -0.238 RESID 13 (D): HA 4.384 4.384 4.586 -0.202 RESID 13 (D): CA 57.524 57.524 56.011 1.513 RESID 13 (D): CB 39.412 39.412 40.940 -1.528 RESID 13 (D): H 8.172 8.172 7.842 0.330 RESID 14 (H): N 116.421 116.421 117.564 -1.143 RESID 14 (H): HA 4.540 4.540 4.479 0.061 RESID 14 (H): CA 58.748 58.748 58.797 -0.049 RESID 14 (H): CB 28.652 28.652 30.738 -2.086 RESID 14 (H): H 8.138 8.138 7.925 0.213 RESID 15 (I): N 119.970 119.970 119.815 0.155 RESID 15 (I): HA 3.808 3.808 3.794 0.014 RESID 15 (I): CA 65.404 65.404 64.523 0.881 RESID 15 (I): CB 37.787 37.787 37.841 -0.054 RESID 15 (I): H 8.224 8.224 7.724 0.500 RESID 16 (L): N 118.635 118.635 121.936 -3.301 RESID 16 (L): HA 3.992 3.992 3.268 0.724 RESID 16 (L): CA 58.786 58.786 57.771 1.015 RESID 16 (L): H 8.480 8.480 7.903 0.577 RESID 17 (K): N 118.257 118.257 118.038 0.219 RESID 17 (K): HA 4.094 4.094 4.014 0.080 RESID 17 (K): CA 59.882 59.882 59.186 0.696 RESID 17 (K): CB 32.216 32.216 31.796 0.420 RESID 17 (K): H 8.098 8.098 7.769 0.329 RESID 18 (C): N 117.220 117.220 118.318 -1.098 RESID 18 (C): HA 4.329 4.329 4.240 0.089 RESID 18 (C): CA 63.218 63.218 62.339 0.879 RESID 18 (C): CB 26.822 26.822 27.239 -0.417 RESID 18 (C): H 7.899 7.899 8.084 -0.185 RESID 19 (V): N 118.929 118.929 119.765 -0.836 RESID 19 (V): HA 3.725 3.725 3.940 -0.215 RESID 19 (V): CA 67.080 67.080 65.247 1.833 RESID 19 (V): CB 32.057 32.057 32.136 -0.079 RESID 19 (V): H 8.352 8.352 7.408 0.944 RESID 20 (F): N 120.244 120.244 119.767 0.477 RESID 20 (F): HA 4.274 4.274 4.307 -0.033 RESID 20 (F): CA 61.626 61.626 60.589 1.037 RESID 20 (F): CB 39.080 39.080 39.425 -0.345 RESID 20 (F): H 8.791 8.791 8.740 0.051 RESID 21 (D): N 118.761 118.761 120.428 -1.667 RESID 21 (D): HA 4.363 4.363 4.371 -0.008 RESID 21 (D): CA 57.517 57.517 57.512 0.005 RESID 21 (D): CB 40.068 40.068 40.812 -0.744 RESID 21 (D): H 8.705 8.705 7.880 0.825 RESID 22 (K): N 118.200 118.200 119.568 -1.368 RESID 22 (K): HA 4.194 4.194 4.087 0.107 RESID 22 (K): CA 58.593 58.593 59.236 -0.643 RESID 22 (K): CB 32.299 32.299 32.488 -0.189 RESID 22 (K): H 7.810 7.810 7.586 0.224 RESID 23 (I): N 118.534 118.534 118.848 -0.314 RESID 23 (I): HA 3.781 3.781 3.279 0.502 RESID 23 (I): CA 65.096 65.096 64.361 0.735 RESID 23 (I): H 8.351 8.351 7.400 0.951 RESID 24 (C): N 117.155 117.155 116.435 0.720 RESID 24 (C): HA 4.049 4.049 4.052 -0.003 RESID 24 (C): CA 63.499 63.499 62.468 1.031 RESID 24 (C): CB 26.626 26.626 27.827 -1.201 RESID 24 (C): H 8.203 8.203 7.424 0.779 RESID 25 (K): N 119.995 119.995 121.571 -1.576 RESID 25 (K): CA 58.762 58.762 59.584 -0.822 RESID 25 (K): CB 32.385 32.385 32.334 0.051 RESID 25 (K): H 7.760 7.760 7.639 0.121 RESID 26 (I): N 119.168 119.168 118.196 0.972 RESID 26 (I): HA 3.974 3.974 3.774 0.200 RESID 26 (I): CA 64.106 64.106 63.689 0.417 RESID 26 (I): CB 37.556 37.556 37.623 -0.067 RESID 26 (I): H 8.055 8.055 8.256 -0.201 RESID 27 (G): N 108.257 108.257 105.674 2.583 RESID 27 (G): CA 46.989 46.989 47.250 -0.261 RESID 27 (G): H 8.568 8.568 7.596 0.972 RESID 28 (T): N 112.727 112.727 111.593 1.134 RESID 28 (T): HA 3.912 3.912 4.405 -0.493 RESID 28 (T): CA 64.717 64.717 63.951 0.766 RESID 28 (T): CB 69.375 69.375 69.346 0.029 RESID 28 (T): H 8.059 8.059 7.526 0.533 RESID 29 (E): N 120.068 120.068 121.464 -1.396 RESID 29 (E): CA 57.604 57.604 59.248 -1.644 RESID 29 (E): CB 29.093 29.093 29.659 -0.566 RESID 29 (E): H 8.113 8.113 7.998 0.115 RESID 30 (S): N 114.882 114.882 115.716 -0.834 RESID 30 (S): HA 4.374 4.374 4.221 0.153 RESID 30 (S): CA 60.353 60.353 61.420 -1.067 RESID 30 (S): H 8.060 8.060 7.928 0.132 RESID 31 (V): N 122.098 122.098 119.847 2.251 RESID 31 (V): HA 4.017 4.017 3.418 0.599 RESID 31 (V): CA 64.627 64.627 65.145 -0.518 RESID 31 (V): CB 31.985 31.985 30.991 0.994 RESID 31 (V): H 8.127 8.127 7.985 0.142 RESID 32 (E): N 120.280 120.280 119.970 0.310 RESID 32 (E): HA 4.318 4.318 4.000 0.318 RESID 32 (E): CA 57.887 57.887 58.858 -0.971 RESID 32 (E): CB 28.653 28.653 29.267 -0.614 RESID 32 (E): H 8.243 8.243 7.599 0.644 RESID 33 (A): N 121.715 121.715 121.893 -0.178 RESID 33 (A): HA 4.189 4.189 3.955 0.234 RESID 33 (A): CA 54.724 54.724 54.198 0.526 RESID 33 (A): CB 18.728 18.728 18.079 0.649 RESID 33 (A): H 8.218 8.218 7.726 0.492 RESID 34 (G): N 104.656 104.656 105.541 -0.885 RESID 34 (G): CA 47.074 47.074 46.338 0.736 RESID 34 (G): H 8.308 8.308 7.949 0.359 RESID 35 (R): N 119.958 119.958 120.936 -0.978 RESID 35 (R): HA 4.276 4.276 4.213 0.063 RESID 35 (R): CA 58.025 58.025 56.522 1.503 RESID 35 (R): CB 30.289 30.289 29.755 0.534 RESID 35 (R): H 7.975 7.975 7.323 0.652 RESID 36 (L): N 118.931 118.931 121.241 -2.310 RESID 36 (L): HA 4.224 4.224 4.099 0.125 RESID 36 (L): CA 57.803 57.803 58.017 -0.214 RESID 36 (L): CB 42.193 42.193 41.873 0.320 RESID 36 (L): H 7.958 7.958 8.580 -0.622 RESID 37 (I): N 118.087 118.087 118.362 -0.275 RESID 37 (I): HA 3.931 3.931 3.674 0.257 RESID 37 (I): CA 63.859 63.859 63.678 0.181 RESID 37 (I): CB 38.039 38.039 37.550 0.490 RESID 37 (I): H 7.904 7.904 7.625 0.279 RESID 38 (E): N 120.989 120.989 120.112 0.877 RESID 38 (E): HA 4.231 4.231 4.023 0.208 RESID 38 (E): CA 58.445 58.445 59.678 -1.233 RESID 38 (E): CB 29.011 29.011 29.615 -0.604 RESID 38 (E): H 8.041 8.041 7.529 0.512 RESID 39 (L): N 120.111 120.111 119.649 0.462 RESID 39 (L): HA 4.271 4.271 4.085 0.186 RESID 39 (L): CA 57.411 57.411 57.523 -0.112 RESID 39 (L): CB 42.295 42.295 41.310 0.985 RESID 39 (L): H 8.173 8.173 7.829 0.344 RESID 40 (S): N 113.806 113.806 112.851 0.955 RESID 40 (S): HA 4.312 4.312 4.203 0.109 RESID 40 (S): CA 60.406 60.406 60.871 -0.465 RESID 40 (S): CB 63.646 63.646 63.126 0.520 RESID 40 (S): H 8.031 8.031 7.662 0.369 RESID 41 (Q): N 120.139 120.139 118.025 2.114 RESID 41 (Q): HA 4.396 4.396 4.279 0.117 RESID 41 (Q): CA 56.601 56.601 57.189 -0.588 RESID 41 (Q): CB 29.385 29.385 30.061 -0.676 RESID 41 (Q): H 7.956 7.956 7.776 0.180 RESID 42 (E): N 119.728 119.728 116.139 3.589 RESID 42 (E): HA 4.373 4.373 4.333 0.040 RESID 42 (E): CA 57.089 57.089 56.854 0.235 RESID 42 (E): CB 29.355 29.355 31.280 -1.925 RESID 42 (E): H 8.114 8.114 8.501 -0.387 RESID 43 (G): N 108.655 108.655 107.614 1.041 RESID 43 (G): CA 45.623 45.623 45.353 0.270 RESID 43 (G): H 8.325 8.325 8.140 0.185 RESID 44 (G): N 107.872 107.872 107.241 0.631 RESID 44 (G): CA 45.487 45.487 45.324 0.163 RESID 44 (G): H 8.105 8.105 7.587 0.518 RESID 48 (G): CA 45.395 45.395 43.699 1.696 RESID 49 (P): HA 4.469 4.469 4.494 -0.025 RESID 49 (P): CA 65.430 65.430 64.371 1.059 RESID 49 (P): CB 32.321 32.321 31.868 0.453 RESID 50 (L): N 116.864 116.864 118.023 -1.159 RESID 50 (L): HA 4.202 4.202 4.371 -0.169 RESID 50 (L): CA 57.549 57.549 55.277 2.272 RESID 50 (L): CB 41.699 41.699 40.092 1.607 RESID 50 (L): H 8.336 8.336 8.112 0.224 RESID 51 (Y): N 118.433 118.433 120.357 -1.924 RESID 51 (Y): HA 4.165 4.165 4.116 0.049 RESID 51 (Y): CA 61.034 61.034 60.771 0.263 RESID 51 (Y): CB 38.484 38.484 37.798 0.686 RESID 51 (Y): H 7.765 7.765 7.865 -0.100 RESID 52 (F): N 117.945 117.945 119.554 -1.609 RESID 52 (F): HA 4.260 4.260 3.305 0.955 RESID 52 (F): CA 61.251 61.251 61.437 -0.186 RESID 52 (F): CB 39.319 39.319 38.854 0.465 RESID 52 (F): H 7.873 7.873 7.210 0.663 RESID 53 (V): N 117.468 117.468 118.604 -1.136 RESID 53 (V): HA 3.652 3.652 3.677 -0.025 RESID 53 (V): CA 66.298 66.298 65.226 1.072 RESID 53 (V): CB 31.810 31.810 31.228 0.582 RESID 53 (V): H 7.864 7.864 8.222 -0.358 RESID 54 (V): N 116.929 116.929 120.801 -3.872 RESID 54 (V): HA 3.702 3.702 3.710 -0.008 RESID 54 (V): CA 66.067 66.067 66.392 -0.325 RESID 54 (V): CB 31.801 31.801 31.648 0.153 RESID 54 (V): H 7.958 7.958 8.330 -0.372 RESID 55 (N): N 115.543 115.543 116.747 -1.204 RESID 55 (N): HA 4.630 4.630 4.545 0.085 RESID 55 (N): CA 55.460 55.460 55.331 0.129 RESID 55 (N): CB 39.929 39.929 39.281 0.648 RESID 55 (N): H 7.823 7.823 7.766 0.057 RESID 56 (V): N 116.125 116.125 119.938 -3.813 RESID 56 (V): HA 4.097 4.097 3.764 0.333 RESID 56 (V): CA 64.139 64.139 65.275 -1.136 RESID 56 (V): CB 32.003 32.003 31.947 0.056 RESID 56 (V): H 7.664 7.664 7.625 0.039 RESID 57 (I): N 116.872 116.872 118.662 -1.790 RESID 57 (I): HA 4.009 4.009 3.746 0.263 RESID 57 (I): CA 63.550 63.550 62.926 0.624 RESID 57 (I): CB 37.763 37.763 36.720 1.043 RESID 57 (I): H 7.587 7.587 8.194 -0.607 RESID 58 (E): N 118.190 118.190 120.831 -2.641 RESID 58 (E): HA 4.199 4.199 4.088 0.111 RESID 58 (E): CA 60.305 60.305 61.947 -1.642 RESID 58 (E): H 8.114 8.114 7.839 0.275 RESID 59 (P): HA 4.509 4.509 4.326 0.183 RESID 59 (P): CA 65.562 65.562 65.031 0.530 RESID 59 (P): CB 31.466 31.466 31.272 0.194 RESID 60 (C): N 115.035 115.035 117.755 -2.720 RESID 60 (C): HA 4.268 4.268 4.054 0.214 RESID 60 (C): CA 62.113 62.113 62.812 -0.699 RESID 60 (C): CB 26.990 26.990 27.797 -0.807 RESID 60 (C): H 7.913 7.913 7.489 0.424 RESID 61 (K): N 121.184 121.184 120.256 0.928 RESID 61 (K): HA 4.272 4.272 3.903 0.369 RESID 61 (K): CA 59.089 59.089 59.926 -0.837 RESID 61 (K): CB 32.428 32.428 31.962 0.466 RESID 61 (K): H 8.197 8.197 8.104 0.093 RESID 62 (K): N 118.253 118.253 117.650 0.603 RESID 62 (K): CA 57.844 57.844 58.611 -0.767 RESID 62 (K): CB 32.090 32.090 32.072 0.019 RESID 62 (K): H 7.982 7.982 7.644 0.338 RESID 63 (F): N 118.763 118.763 118.259 0.504 RESID 63 (F): HA 4.255 4.255 4.496 -0.241 RESID 63 (F): CA 60.534 60.534 60.058 0.476 RESID 63 (F): CB 39.150 39.150 39.307 -0.157 RESID 63 (F): H 8.155 8.155 7.572 0.583 RESID 64 (S): N 114.881 114.881 115.546 -0.665 RESID 64 (S): HA 4.268 4.268 4.146 0.122 RESID 64 (S): CA 61.588 61.588 62.092 -0.504 RESID 64 (S): CB 63.175 63.175 63.097 0.078 RESID 64 (S): H 8.218 8.218 8.065 0.153 RESID 65 (E): N 120.937 120.937 120.251 0.686 RESID 65 (E): HA 4.284 4.284 4.117 0.167 RESID 65 (E): CA 58.211 58.211 59.044 -0.833 RESID 65 (E): CB 28.962 28.962 29.749 -0.787 RESID 65 (E): H 8.067 8.067 7.723 0.344 RESID 66 (L): N 118.904 118.904 118.202 0.702 RESID 66 (L): HA 4.263 4.263 4.073 0.190 RESID 66 (L): CA 57.222 57.222 57.430 -0.208 RESID 66 (L): CB 42.325 42.325 41.268 1.057 RESID 66 (L): H 8.003 8.003 7.242 0.761 RESID 67 (T): N 108.190 108.190 108.503 -0.313 RESID 67 (T): HA 4.043 4.043 4.280 -0.237 RESID 67 (T): CA 64.579 64.579 65.091 -0.512 RESID 67 (T): CB 69.410 69.410 68.404 1.006 RESID 67 (T): H 7.783 7.783 7.601 0.182 RESID 68 (G): N 108.141 108.141 108.051 0.090 RESID 68 (G): CA 46.244 46.244 45.365 0.879 RESID 68 (G): H 7.964 7.964 7.656 0.308 RESID 69 (L): N 120.124 120.124 121.149 -1.025 RESID 69 (L): HA 4.352 4.352 4.625 -0.273 RESID 69 (L): CA 56.486 56.486 56.013 0.473 RESID 69 (L): CB 42.374 42.374 42.623 -0.249 RESID 69 (L): H 7.749 7.749 7.634 0.115 RESID 70 (V): N 115.546 115.546 116.882 -1.336 RESID 70 (V): HA 3.935 3.935 3.965 -0.030 RESID 70 (V): CA 63.630 63.630 64.664 -1.034 RESID 70 (V): CB 32.264 32.264 32.421 -0.157 RESID 70 (V): H 7.607 7.607 7.589 0.018 RESID 71 (F): N 119.035 119.035 116.061 2.974 RESID 71 (F): HA 4.558 4.558 4.547 0.011 RESID 71 (F): CA 58.547 58.547 59.468 -0.921 RESID 71 (F): CB 39.300 39.300 40.013 -0.713 RESID 71 (F): H 7.618 7.618 7.873 -0.255 RESID 72 (Y): N 118.365 118.365 117.370 0.995 RESID 72 (Y): HA 4.579 4.579 4.625 -0.046 RESID 72 (Y): CA 58.097 58.097 59.329 -1.232 RESID 72 (Y): CB 39.244 39.244 40.667 -1.423 RESID 72 (Y): H 7.740 7.740 7.961 -0.221 RESID 73 (L): N 121.184 121.184 123.101 -1.917 RESID 73 (L): HA 4.575 4.575 4.808 -0.233 RESID 73 (L): CA 53.549 53.549 51.347 2.202 RESID 73 (L): CB 42.081 42.081 42.663 -0.582 RESID 73 (L): H 7.713 7.713 7.470 0.243 RESID 74 (P): HA 4.638 4.638 4.572 0.066 RESID 74 (P): CA 63.204 63.204 62.864 0.340 RESID 74 (P): CB 31.681 31.681 32.455 -0.774 RESID 75 (T): N 113.231 113.231 115.419 -2.188 RESID 75 (T): HA 4.339 4.339 4.464 -0.125 RESID 75 (T): CA 62.684 62.684 62.542 0.142 RESID 75 (T): H 8.217 8.217 8.185 0.032 RESID 76 (D): N 120.892 120.892 118.142 2.750 RESID 76 (D): HA 4.790 4.790 4.713 0.077 RESID 76 (D): CA 54.239 54.239 53.514 0.725 RESID 76 (D): CB 40.315 40.315 42.048 -1.733 RESID 76 (D): H 8.406 8.406 7.569 0.837 RESID 77 (S): N 115.861 115.861 113.977 1.884 RESID 77 (S): HA 4.345 4.345 4.256 0.089 RESID 77 (S): CA 60.528 60.528 59.805 0.723 RESID 77 (S): CB 63.812 63.812 63.579 0.233 RESID 77 (S): H 8.238 8.238 8.412 -0.174 RESID 78 (G): N 110.440 110.440 105.650 4.790 RESID 78 (G): CA 46.653 46.653 45.077 1.576 RESID 78 (G): H 8.570 8.570 7.770 0.800 RESID 79 (E): N 121.242 121.242 121.662 -0.420 RESID 79 (E): HA 4.320 4.320 4.076 0.244 RESID 79 (E): CA 58.018 58.018 59.376 -1.358 RESID 79 (E): CB 29.082 29.082 29.793 -0.711 RESID 79 (E): H 8.237 8.237 8.545 -0.308 RESID 80 (K): N 119.708 119.708 118.783 0.925 RESID 80 (K): HA 4.319 4.319 4.105 0.214 RESID 80 (K): CA 57.881 57.881 58.810 -0.929 RESID 80 (K): CB 32.746 32.746 31.870 0.876 RESID 80 (K): H 8.252 8.252 8.535 -0.283 RESID 81 (M): N 119.849 119.849 116.543 3.306 RESID 81 (M): HA 4.367 4.367 4.308 0.059 RESID 81 (M): CA 57.845 57.845 59.473 -1.628 RESID 81 (M): CB 32.658 32.658 32.215 0.443 RESID 81 (M): H 8.419 8.419 7.706 0.713 RESID 82 (T): N 114.947 114.947 114.087 0.860 RESID 82 (T): HA 4.132 4.132 4.004 0.128 RESID 82 (T): CA 65.377 65.377 66.461 -1.084 RESID 82 (T): CB 69.035 69.035 68.410 0.625 RESID 82 (T): H 8.115 8.115 8.091 0.024 RESID 83 (E): N 121.416 121.416 119.148 2.268 RESID 83 (E): HA 4.373 4.373 4.216 0.157 RESID 83 (E): CA 58.064 58.064 58.331 -0.267 RESID 83 (E): CB 28.942 28.942 29.649 -0.707 RESID 83 (E): H 8.336 8.336 7.702 0.634 RESID 84 (S): N 115.783 115.783 114.331 1.452 RESID 84 (S): HA 4.278 4.278 4.328 -0.050 RESID 84 (S): CA 61.685 61.685 60.246 1.439 RESID 84 (S): H 8.191 8.191 7.903 0.288 RESID 85 (K): N 121.318 121.318 122.749 -1.431 RESID 85 (K): HA 4.085 4.085 4.268 -0.183 RESID 85 (K): CA 59.788 59.788 59.333 0.455 RESID 85 (K): CB 32.430 32.430 32.106 0.324 RESID 85 (K): H 8.113 8.113 7.790 0.323 RESID 86 (S): N 115.042 115.042 114.430 0.612 RESID 86 (S): HA 4.389 4.389 4.289 0.100 RESID 86 (S): CA 61.437 61.437 60.819 0.618 RESID 86 (S): CB 63.116 63.116 62.859 0.257 RESID 86 (S): H 8.066 8.066 7.933 0.133 RESID 87 (V): N 122.920 122.920 120.458 2.462 RESID 87 (V): HA 4.380 4.380 3.917 0.463 RESID 87 (V): CA 66.123 66.123 64.963 1.160 RESID 87 (V): CB 31.379 31.379 31.689 -0.310 RESID 87 (V): H 8.103 8.103 7.556 0.547 RESID 88 (L): N 119.501 119.501 121.387 -1.886 RESID 88 (L): HA 4.122 4.122 4.030 0.092 RESID 88 (L): CA 57.906 57.906 58.327 -0.421 RESID 88 (L): CB 41.944 41.944 41.728 0.216 RESID 88 (L): H 8.146 8.146 7.869 0.277 RESID 89 (K): N 120.285 120.285 117.947 2.338 RESID 89 (K): HA 4.095 4.095 4.121 -0.026 RESID 89 (K): CA 59.887 59.887 59.200 0.688 RESID 89 (K): CB 32.226 32.226 32.287 -0.061 RESID 89 (K): H 8.245 8.245 7.549 0.696 RESID 90 (S): N 115.131 115.131 113.992 1.139 RESID 90 (S): HA 4.362 4.362 4.373 -0.011 RESID 90 (S): CA 61.815 61.815 60.243 1.571 RESID 90 (S): H 8.037 8.037 7.599 0.438 RESID 91 (L): N 120.855 120.855 122.070 -1.215 RESID 91 (L): HA 4.148 4.148 4.269 -0.121 RESID 91 (L): CA 58.413 58.413 57.556 0.857 RESID 91 (L): CB 42.175 42.175 41.994 0.181 RESID 91 (L): H 8.445 8.445 7.817 0.628 RESID 92 (T): N 112.933 112.933 115.407 -2.474 RESID 92 (T): HA 3.904 3.904 3.878 0.026 RESID 92 (T): CA 67.390 67.390 67.168 0.221 RESID 92 (T): CB 69.367 69.367 68.502 0.865 RESID 92 (T): H 8.383 8.383 7.680 0.703 RESID 93 (E): N 120.387 120.387 120.304 0.083 RESID 93 (E): CA 59.487 59.487 59.267 0.220 RESID 93 (E): CB 29.145 29.145 29.565 -0.420 RESID 93 (E): H 7.971 7.971 8.329 -0.358 RESID 94 (K): N 118.470 118.470 117.343 1.127 RESID 94 (K): HA 4.166 4.166 4.194 -0.028 RESID 94 (K): CA 59.046 59.046 57.766 1.280 RESID 94 (K): CB 32.347 32.347 32.611 -0.264 RESID 94 (K): H 7.804 7.804 7.926 -0.122 RESID 95 (L): N 118.397 118.397 119.365 -0.968 RESID 95 (L): HA 4.159 4.159 4.168 -0.009 RESID 95 (L): CA 57.877 57.877 56.925 0.952 RESID 95 (L): CB 41.949 41.949 42.227 -0.278 RESID 95 (L): H 8.256 8.256 7.800 0.456 RESID 96 (K): N 117.747 117.747 118.404 -0.657 RESID 96 (K): HA 3.940 3.940 4.010 -0.070 RESID 96 (K): CA 60.282 60.282 59.384 0.898 RESID 96 (K): CB 32.349 32.349 31.933 0.416 RESID 96 (K): H 8.105 8.105 8.677 -0.572 RESID 97 (K): N 116.451 116.451 119.332 -2.881 RESID 97 (K): HA 4.167 4.167 4.265 -0.098 RESID 97 (K): CA 58.543 58.543 56.260 2.283 RESID 97 (K): CB 32.151 32.151 31.865 0.286 RESID 97 (K): H 7.520 7.520 7.623 -0.103 RESID 98 (I): N 117.587 117.587 122.407 -4.820 RESID 98 (I): HA 3.930 3.930 3.776 0.154 RESID 98 (I): CA 64.299 64.299 63.949 0.350 RESID 98 (I): CB 37.749 37.749 38.047 -0.298 RESID 98 (I): H 7.782 7.782 7.994 -0.212 RESID 99 (V): N 116.989 116.989 120.035 -3.046 RESID 99 (V): HA 3.825 3.825 3.654 0.171 RESID 99 (V): CA 65.963 65.963 65.352 0.611 RESID 99 (V): CB 31.482 31.482 30.832 0.650 RESID 99 (V): H 7.917 7.917 7.490 0.427 RESID 100 (E): N 116.782 116.782 119.042 -2.260 RESID 100 (E): HA 4.213 4.213 4.280 -0.067 RESID 100 (E): CA 57.974 57.974 57.627 0.347 RESID 100 (E): CB 28.923 28.923 30.227 -1.304 RESID 100 (E): H 7.702 7.702 8.210 -0.508 RESID 101 (L): N 118.218 118.218 119.150 -0.932 RESID 101 (L): HA 4.155 4.155 4.495 -0.340 RESID 101 (L): CA 55.736 55.736 56.049 -0.313 RESID 101 (L): CB 43.039 43.039 44.511 -1.472 RESID 101 (L): H 7.751 7.751 7.789 -0.038 RESID 102 (I): N 119.412 119.412 118.119 1.293 RESID 102 (I): HA 3.727 3.727 4.485 -0.758 RESID 102 (I): CA 61.809 61.809 56.443 5.366 RESID 102 (I): H 7.559 7.559 7.848 -0.289 RESID 103 (P): HA 4.587 4.587 4.490 0.097 RESID 103 (P): CA 64.289 64.289 62.881 1.408 RESID 103 (P): CB 31.886 31.886 31.997 -0.111 RESID 104 (S): N 112.794 112.794 119.028 -6.234 RESID 104 (S): HA 4.571 4.571 4.731 -0.160 RESID 104 (S): CA 59.286 59.286 56.739 2.547 RESID 104 (S): CB 63.849 63.849 64.968 -1.119 RESID 104 (S): H 8.100 8.100 8.454 -0.354 RESID 105 (T): N 114.655 114.655 114.391 0.264 RESID 105 (T): HA 4.318 4.318 4.332 -0.014 RESID 105 (T): CA 64.056 64.056 62.748 1.308 RESID 105 (T): CB 69.861 69.861 69.465 0.396 RESID 105 (T): H 8.186 8.186 8.436 -0.250 RESID 106 (S): N 116.165 116.165 120.660 -4.495 RESID 106 (S): HA 4.344 4.344 4.386 -0.042 RESID 106 (S): CA 60.864 60.864 60.032 0.832 RESID 106 (S): CB 63.462 63.462 63.021 0.441 RESID 106 (S): H 8.200 8.200 8.737 -0.537 RESID 107 (S): N 116.732 116.732 116.310 0.422 RESID 107 (S): HA 4.413 4.413 4.497 -0.084 RESID 107 (S): CA 60.051 60.051 60.944 -0.894 RESID 107 (S): CB 63.921 63.921 63.580 0.341 RESID 107 (S): H 8.114 8.114 8.238 -0.124 RESID 108 (A): N 122.523 122.523 123.890 -1.367 RESID 108 (A): HA 4.434 4.434 4.321 0.113 RESID 108 (A): CA 53.482 53.482 54.185 -0.703 RESID 108 (A): CB 19.331 19.331 18.237 1.094 RESID 108 (A): H 8.022 8.022 7.464 0.558 RESID 109 (V): N 117.146 117.146 120.724 -3.578 RESID 109 (V): HA 3.788 3.788 3.691 0.097 RESID 109 (V): CA 66.835 66.835 68.231 -1.397 RESID 109 (V): H 7.829 7.829 7.701 0.128 RESID 110 (P): HA 4.480 4.480 4.276 0.204 RESID 110 (P): CA 65.445 65.445 65.337 0.108 RESID 110 (P): CB 31.379 31.379 31.276 0.103 RESID 111 (L): N 117.393 117.393 119.158 -1.765 RESID 111 (L): HA 4.213 4.213 4.148 0.065 RESID 111 (L): CA 57.782 57.782 57.444 0.338 RESID 111 (L): CB 42.448 42.448 42.204 0.244 RESID 111 (L): H 7.538 7.538 7.218 0.320 RESID 112 (I): N 117.001 117.001 119.810 -2.809 RESID 112 (I): HA 4.001 4.001 3.992 0.009 RESID 112 (I): CA 64.626 64.626 63.557 1.069 RESID 112 (I): H 8.118 8.118 8.636 -0.518 RESID 113 (G): N 106.840 106.840 106.962 -0.122 RESID 113 (G): CA 47.772 47.772 47.061 0.711 RESID 113 (G): H 8.409 8.409 7.828 0.581 RESID 114 (K): N 120.736 120.736 121.899 -1.163 RESID 114 (K): HA 4.120 4.120 4.155 -0.035 RESID 114 (K): CA 59.138 59.138 58.678 0.460 RESID 114 (K): H 7.847 7.847 8.081 -0.234 RESID 115 (Y): N 117.055 117.055 117.724 -0.669 RESID 115 (Y): HA 4.272 4.272 4.413 -0.141 RESID 115 (Y): CA 60.430 60.430 60.989 -0.559 RESID 115 (Y): H 7.891 7.891 7.542 0.349 RESID 116 (M): H 8.170 8.170 7.673 0.497 RESID 117 (L): N 117.768 117.768 119.938 -2.170 RESID 117 (L): HA 3.909 3.909 3.949 -0.040 RESID 117 (L): CA 58.594 58.594 57.217 1.377 RESID 117 (L): CB 41.336 41.336 41.344 -0.008 RESID 117 (L): H 7.781 7.781 7.660 0.121 RESID 118 (F): N 118.204 118.204 119.131 -0.927 RESID 118 (F): HA 4.428 4.428 4.145 0.283 RESID 118 (F): CA 60.735 60.735 61.487 -0.752 RESID 118 (F): H 8.024 8.024 7.837 0.187 RESID 119 (T): N 114.941 114.941 113.995 0.946 RESID 119 (T): HA 3.972 3.972 4.165 -0.193 RESID 119 (T): CA 67.518 67.518 66.584 0.934 RESID 119 (T): CB 69.194 69.194 68.779 0.415 RESID 119 (T): H 8.171 8.171 8.258 -0.087 RESID 120 (K): N 121.758 121.758 121.940 -0.182 RESID 120 (K): HA 3.980 3.980 4.144 -0.164 RESID 120 (K): CA 60.810 60.810 58.806 2.004 RESID 120 (K): CB 32.515 32.515 32.436 0.079 RESID 120 (K): H 8.359 8.359 7.537 0.822 RESID 121 (E): N 117.504 117.504 117.745 -0.241 RESID 121 (E): HA 4.214 4.214 4.164 0.050 RESID 121 (E): CA 59.240 59.240 57.978 1.262 RESID 121 (E): CB 28.383 28.383 29.807 -1.424 RESID 121 (E): H 8.222 8.222 8.155 0.067 RESID 122 (F): N 121.586 121.586 118.535 3.051 RESID 122 (F): HA 4.294 4.294 4.226 0.068 RESID 122 (F): CA 61.574 61.574 61.088 0.486 RESID 122 (F): CB 39.359 39.359 39.680 -0.321 RESID 122 (F): H 8.562 8.562 7.438 1.124 RESID 123 (V): N 121.558 121.558 119.938 1.620 RESID 123 (V): HA 3.516 3.516 3.727 -0.211 RESID 123 (V): CA 67.608 67.608 66.369 1.239 RESID 123 (V): CB 31.461 31.461 31.864 -0.403 RESID 123 (V): H 8.784 8.784 7.622 1.162 RESID 124 (E): N 118.314 118.314 119.661 -1.347 RESID 124 (E): HA 4.042 4.042 4.024 0.018 RESID 124 (E): CA 60.207 60.207 59.042 1.165 RESID 124 (E): CB 28.425 28.425 29.060 -0.635 RESID 124 (E): H 8.564 8.564 8.416 0.148 RESID 125 (S): N 114.779 114.779 114.099 0.680 RESID 125 (S): HA 4.265 4.265 4.288 -0.023 RESID 125 (S): CA 62.342 62.342 61.024 1.318 RESID 125 (S): CB 63.162 63.162 62.978 0.184 RESID 125 (S): H 8.348 8.348 8.161 0.187 RESID 126 (S): N 118.464 118.464 118.205 0.259 RESID 126 (S): HA 4.069 4.069 4.433 -0.364 RESID 126 (S): CA 62.846 62.846 61.996 0.850 RESID 126 (S): H 8.144 8.144 7.966 0.178 RESID 127 (I): N 124.705 124.705 118.445 6.260 RESID 127 (I): HA 3.681 3.681 3.933 -0.252 RESID 127 (I): CA 65.641 65.641 64.073 1.568 RESID 127 (I): CB 38.034 38.034 37.462 0.572 RESID 127 (I): H 8.280 8.280 7.643 0.637 RESID 128 (K): N 119.907 119.907 119.517 0.390 RESID 128 (K): CA 59.885 59.885 58.963 0.922 RESID 128 (K): CB 32.248 32.248 32.547 -0.299 RESID 128 (K): H 7.741 7.741 7.440 0.301 RESID 129 (I): N 118.807 118.807 118.024 0.783 RESID 129 (I): HA 4.107 4.107 4.029 0.078 RESID 129 (I): CA 64.392 64.392 64.525 -0.133 RESID 129 (I): CB 38.050 38.050 38.902 -0.852 RESID 129 (I): H 8.215 8.215 7.570 0.645 RESID 130 (T): N 117.328 117.328 113.906 3.422 RESID 130 (T): HA 3.921 3.921 3.846 0.075 RESID 130 (T): CA 68.210 68.210 66.252 1.958 RESID 130 (T): H 7.988 7.988 8.379 -0.391 RESID 131 (E): N 118.968 118.968 121.555 -2.587 RESID 131 (E): HA 3.978 3.978 4.003 -0.025 RESID 131 (E): CA 59.600 59.600 58.895 0.705 RESID 131 (E): H 8.439 8.439 8.011 0.428 RESID 132 (E): N 118.712 118.712 118.435 0.277 RESID 132 (E): HA 4.226 4.226 4.155 0.071 RESID 132 (E): CA 59.267 59.267 58.352 0.915 RESID 132 (E): CB 28.619 28.619 29.920 -1.301 RESID 132 (E): H 7.987 7.987 7.829 0.158 RESID 133 (V): N 120.060 120.060 120.628 -0.568 RESID 133 (V): HA 3.867 3.867 3.937 -0.070 RESID 133 (V): CA 66.330 66.330 64.193 2.137 RESID 133 (V): CB 32.156 32.156 32.116 0.040 RESID 133 (V): H 8.341 8.341 7.908 0.433 RESID 134 (I): N 119.699 119.699 120.419 -0.720 RESID 134 (I): HA 3.860 3.860 4.019 -0.159 RESID 134 (I): CA 65.184 65.184 61.921 3.263 RESID 134 (I): CB 37.902 37.902 37.864 0.038 RESID 134 (I): H 8.331 8.331 7.709 0.622 RESID 135 (N): N 117.396 117.396 116.723 0.673 RESID 135 (N): HA 4.675 4.675 4.636 0.039 RESID 135 (N): CA 55.505 55.505 55.858 -0.353 RESID 135 (N): CB 39.127 39.127 39.002 0.125 RESID 135 (N): H 8.318 8.318 8.073 0.245 RESID 136 (T): N 111.419 111.419 114.192 -2.773 RESID 136 (T): HA 4.308 4.308 4.334 -0.026 RESID 136 (T): CA 63.872 63.872 66.326 -2.454 RESID 136 (T): CB 69.779 69.779 69.160 0.619 RESID 136 (T): H 8.006 8.006 7.458 0.548 RESID 137 (H): N 118.612 118.612 121.149 -2.537 RESID 137 (H): HA 4.703 4.703 4.320 0.383 RESID 137 (H): CA 56.460 56.460 58.755 -2.296 RESID 137 (H): CB 28.712 28.712 30.373 -1.661 RESID 137 (H): H 8.013 8.013 8.166 -0.153 RESID 138 (H): N 118.709 118.709 116.860 1.849 RESID 138 (H): HA 4.826 4.826 4.207 0.619 RESID 138 (H): CA 55.514 55.514 57.489 -1.975 RESID 138 (H): CB 29.246 29.246 30.123 -0.877 RESID 138 (H): H 8.169 8.169 7.760 0.409 RESID 139 (R): N 123.025 123.025 118.615 4.410 RESID 139 (R): HA 4.566 4.566 4.022 0.544 RESID 139 (R): CA 56.394 56.394 58.540 -2.146 RESID 139 (R): CB 31.021 31.021 31.020 0.001 RESID 139 (R): H 8.419 8.419 8.251 0.168 N HA C CA CB H RESID 9 (A): -2.848 -0.067 ----- 0.061 -1.171 -0.227 RESID 10 (M): 0.810 0.144 ----- -0.559 -0.717 0.102 RESID 11 (V): 1.838 0.083 ----- 0.530 -0.091 0.468 RESID 12 (I): -0.252 -0.193 ----- 0.671 -0.828 -0.198 RESID 13 (D): -0.238 -0.202 ----- 1.513 -1.528 0.330 RESID 14 (H): -1.143 0.061 ----- -0.049 -2.086 0.213 RESID 15 (I): 0.155 0.014 ----- 0.881 -0.054 0.500 RESID 16 (L): -3.301 0.724 ----- 1.015 ----- 0.577 RESID 17 (K): 0.219 0.080 ----- 0.696 0.420 0.329 RESID 18 (C): -1.098 0.089 ----- 0.879 -0.417 -0.185 RESID 19 (V): -0.836 -0.215 ----- 1.833 -0.079 0.944 RESID 20 (F): 0.477 -0.033 ----- 1.037 -0.345 0.051 RESID 21 (D): -1.667 -0.008 ----- 0.005 -0.744 0.825 RESID 22 (K): -1.368 0.107 ----- -0.643 -0.189 0.224 RESID 23 (I): -0.314 0.502 ----- 0.735 ----- 0.951 RESID 24 (C): 0.720 -0.003 ----- 1.031 -1.201 0.779 RESID 25 (K): -1.576 ----- ----- -0.822 0.051 0.121 RESID 26 (I): 0.972 0.200 ----- 0.417 -0.067 -0.201 RESID 27 (G): 2.583 ----- ----- -0.261 ----- 0.972 RESID 28 (T): 1.134 -0.493 ----- 0.766 0.029 0.533 RESID 29 (E): -1.396 ----- ----- -1.644 -0.566 0.115 RESID 30 (S): -0.834 0.153 ----- -1.067 ----- 0.132 RESID 31 (V): 2.251 0.599 ----- -0.518 0.994 0.142 RESID 32 (E): 0.310 0.318 ----- -0.971 -0.614 0.644 RESID 33 (A): -0.178 0.234 ----- 0.526 0.649 0.492 RESID 34 (G): -0.885 ----- ----- 0.736 ----- 0.359 RESID 35 (R): -0.978 0.063 ----- 1.503 0.534 0.652 RESID 36 (L): -2.310 0.125 ----- -0.214 0.320 -0.622 RESID 37 (I): -0.275 0.257 ----- 0.181 0.490 0.279 RESID 38 (E): 0.877 0.208 ----- -1.233 -0.604 0.512 RESID 39 (L): 0.462 0.186 ----- -0.112 0.985 0.344 RESID 40 (S): 0.955 0.109 ----- -0.465 0.520 0.369 RESID 41 (Q): 2.114 0.117 ----- -0.588 -0.676 0.180 RESID 42 (E): 3.589 0.040 ----- 0.235 -1.925 -0.387 RESID 43 (G): 1.041 ----- ----- 0.270 ----- 0.185 RESID 44 (G): 0.631 ----- ----- 0.163 ----- 0.518 RESID 48 (G): ----- ----- ----- 1.696 ----- ----- RESID 49 (P): ----- -0.025 ----- 1.059 0.453 ----- RESID 50 (L): -1.159 -0.169 ----- 2.272 1.607 0.224 RESID 51 (Y): -1.924 0.049 ----- 0.263 0.686 -0.100 RESID 52 (F): -1.609 0.955 ----- -0.186 0.465 0.663 RESID 53 (V): -1.136 -0.025 ----- 1.072 0.582 -0.358 RESID 54 (V): -3.872 -0.008 ----- -0.325 0.153 -0.372 RESID 55 (N): -1.204 0.085 ----- 0.129 0.648 0.057 RESID 56 (V): -3.813 0.333 ----- -1.136 0.056 0.039 RESID 57 (I): -1.790 0.263 ----- 0.624 1.043 -0.607 RESID 58 (E): -2.641 0.111 ----- -1.642 ----- 0.275 RESID 59 (P): ----- 0.183 ----- 0.530 0.194 ----- RESID 60 (C): -2.720 0.214 ----- -0.699 -0.807 0.424 RESID 61 (K): 0.928 0.369 ----- -0.837 0.466 0.093 RESID 62 (K): 0.603 ----- ----- -0.767 0.019 0.338 RESID 63 (F): 0.504 -0.241 ----- 0.476 -0.157 0.583 RESID 64 (S): -0.665 0.122 ----- -0.504 0.078 0.153 RESID 65 (E): 0.686 0.167 ----- -0.833 -0.787 0.344 RESID 66 (L): 0.702 0.190 ----- -0.208 1.057 0.761 RESID 67 (T): -0.313 -0.237 ----- -0.512 1.006 0.182 RESID 68 (G): 0.090 ----- ----- 0.879 ----- 0.308 RESID 69 (L): -1.025 -0.273 ----- 0.473 -0.249 0.115 RESID 70 (V): -1.336 -0.030 ----- -1.034 -0.157 0.018 RESID 71 (F): 2.974 0.011 ----- -0.921 -0.713 -0.255 RESID 72 (Y): 0.995 -0.046 ----- -1.232 -1.423 -0.221 RESID 73 (L): -1.917 -0.233 ----- 2.202 -0.582 0.243 RESID 74 (P): ----- 0.066 ----- 0.340 -0.774 ----- RESID 75 (T): -2.188 -0.125 ----- 0.142 ----- 0.032 RESID 76 (D): 2.750 0.077 ----- 0.725 -1.733 0.837 RESID 77 (S): 1.884 0.089 ----- 0.723 0.233 -0.174 RESID 78 (G): 4.790 ----- ----- 1.576 ----- 0.800 RESID 79 (E): -0.420 0.244 ----- -1.358 -0.711 -0.308 RESID 80 (K): 0.925 0.214 ----- -0.929 0.876 -0.283 RESID 81 (M): 3.306 0.059 ----- -1.628 0.443 0.713 RESID 82 (T): 0.860 0.128 ----- -1.084 0.625 0.024 RESID 83 (E): 2.268 0.157 ----- -0.267 -0.707 0.634 RESID 84 (S): 1.452 -0.050 ----- 1.439 ----- 0.288 RESID 85 (K): -1.431 -0.183 ----- 0.455 0.324 0.323 RESID 86 (S): 0.612 0.100 ----- 0.618 0.257 0.133 RESID 87 (V): 2.462 0.463 ----- 1.160 -0.310 0.547 RESID 88 (L): -1.886 0.092 ----- -0.421 0.216 0.277 RESID 89 (K): 2.338 -0.026 ----- 0.688 -0.061 0.696 RESID 90 (S): 1.139 -0.011 ----- 1.571 ----- 0.438 RESID 91 (L): -1.215 -0.121 ----- 0.857 0.181 0.628 RESID 92 (T): -2.474 0.026 ----- 0.221 0.865 0.703 RESID 93 (E): 0.083 ----- ----- 0.220 -0.420 -0.358 RESID 94 (K): 1.127 -0.028 ----- 1.280 -0.264 -0.122 RESID 95 (L): -0.968 -0.009 ----- 0.952 -0.278 0.456 RESID 96 (K): -0.657 -0.070 ----- 0.898 0.416 -0.572 RESID 97 (K): -2.881 -0.098 ----- 2.283 0.286 -0.103 RESID 98 (I): -4.820 0.154 ----- 0.350 -0.298 -0.212 RESID 99 (V): -3.046 0.171 ----- 0.611 0.650 0.427 RESID 100 (E): -2.260 -0.067 ----- 0.347 -1.304 -0.508 RESID 101 (L): -0.932 -0.340 ----- -0.313 -1.472 -0.038 RESID 102 (I): 1.293 -0.758 ----- 5.366 ----- -0.289 RESID 103 (P): ----- 0.097 ----- 1.408 -0.111 ----- RESID 104 (S): -6.234 -0.160 ----- 2.547 -1.119 -0.354 RESID 105 (T): 0.264 -0.014 ----- 1.308 0.396 -0.250 RESID 106 (S): -4.495 -0.042 ----- 0.832 0.441 -0.537 RESID 107 (S): 0.422 -0.084 ----- -0.894 0.341 -0.124 RESID 108 (A): -1.367 0.113 ----- -0.703 1.094 0.558 RESID 109 (V): -3.578 0.097 ----- -1.397 ----- 0.128 RESID 110 (P): ----- 0.204 ----- 0.108 0.103 ----- RESID 111 (L): -1.765 0.065 ----- 0.338 0.244 0.320 RESID 112 (I): -2.809 0.009 ----- 1.069 ----- -0.518 RESID 113 (G): -0.122 ----- ----- 0.711 ----- 0.581 RESID 114 (K): -1.163 -0.035 ----- 0.460 ----- -0.234 RESID 115 (Y): -0.669 -0.141 ----- -0.559 ----- 0.349 RESID 116 (M): ----- ----- ----- ----- ----- 0.497 RESID 117 (L): -2.170 -0.040 ----- 1.377 -0.008 0.121 RESID 118 (F): -0.927 0.283 ----- -0.752 ----- 0.187 RESID 119 (T): 0.946 -0.193 ----- 0.934 0.415 -0.087 RESID 120 (K): -0.182 -0.164 ----- 2.004 0.079 0.822 RESID 121 (E): -0.241 0.050 ----- 1.262 -1.424 0.067 RESID 122 (F): 3.051 0.068 ----- 0.486 -0.321 1.124 RESID 123 (V): 1.620 -0.211 ----- 1.239 -0.403 1.162 RESID 124 (E): -1.347 0.018 ----- 1.165 -0.635 0.148 RESID 125 (S): 0.680 -0.023 ----- 1.318 0.184 0.187 RESID 126 (S): 0.259 -0.364 ----- 0.850 ----- 0.178 RESID 127 (I): 6.260 -0.252 ----- 1.568 0.572 0.637 RESID 128 (K): 0.390 ----- ----- 0.922 -0.299 0.301 RESID 129 (I): 0.783 0.078 ----- -0.133 -0.852 0.645 RESID 130 (T): 3.422 0.075 ----- 1.958 ----- -0.391 RESID 131 (E): -2.587 -0.025 ----- 0.705 ----- 0.428 RESID 132 (E): 0.277 0.071 ----- 0.915 -1.301 0.158 RESID 133 (V): -0.568 -0.070 ----- 2.137 0.040 0.433 RESID 134 (I): -0.720 -0.159 ----- 3.263 0.038 0.622 RESID 135 (N): 0.673 0.039 ----- -0.353 0.125 0.245 RESID 136 (T): -2.773 -0.026 ----- -2.454 0.619 0.548 RESID 137 (H): -2.537 0.383 ----- -2.296 -1.661 -0.153 RESID 138 (H): 1.849 0.619 ----- -1.975 -0.877 0.409 RESID 139 (R): 4.410 0.544 ----- -2.146 0.001 0.168 DATA CS_STAT_INFO N RMS: 2.026 ppm Count: 121 Average Difference: 0.238 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 131 Average Difference: -0.065 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 128 Average Difference: -0.330 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 104 Average Difference: 0.131 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 123 Average Difference: -0.230 +/- 0.399 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.813 -0.075 RESID 8 (H): CA 55.776 55.776 55.088 0.688 RESID 8 (H): CB 29.344 29.344 31.550 -2.206 RESID 8 (H): H 8.686 8.686 8.350 0.336 RESID 9 (A): N 124.079 124.079 124.714 -0.635 RESID 9 (A): HA 4.387 4.387 4.502 -0.115 RESID 9 (A): CA 53.287 53.287 52.964 0.323 RESID 9 (A): CB 19.175 19.175 20.256 -1.081 RESID 9 (A): H 8.457 8.457 8.542 -0.085 RESID 10 (M): N 120.430 120.430 118.383 2.047 RESID 10 (M): HA 4.390 4.390 4.390 -0.000 RESID 10 (M): CA 57.753 57.753 57.792 -0.039 RESID 10 (M): CB 32.355 32.355 32.267 0.088 RESID 10 (M): H 8.545 8.545 8.242 0.303 RESID 11 (V): N 119.159 119.159 116.128 3.031 RESID 11 (V): HA 4.016 4.016 3.944 0.072 RESID 11 (V): CA 65.271 65.271 64.125 1.146 RESID 11 (V): CB 31.611 31.611 31.343 0.268 RESID 11 (V): H 8.339 8.339 7.918 0.421 RESID 12 (I): N 119.461 119.461 120.575 -1.114 RESID 12 (I): HA 3.953 3.953 4.135 -0.182 RESID 12 (I): CA 64.334 64.334 63.614 0.720 RESID 12 (I): CB 37.496 37.496 38.248 -0.752 RESID 12 (I): H 7.705 7.705 8.009 -0.304 RESID 13 (D): N 119.460 119.460 119.761 -0.301 RESID 13 (D): HA 4.384 4.384 4.605 -0.221 RESID 13 (D): CA 57.524 57.524 56.321 1.203 RESID 13 (D): CB 39.412 39.412 40.928 -1.516 RESID 13 (D): H 8.172 8.172 7.863 0.309 RESID 14 (H): N 116.421 116.421 117.558 -1.137 RESID 14 (H): HA 4.540 4.540 4.511 0.029 RESID 14 (H): CA 58.748 58.748 58.156 0.592 RESID 14 (H): CB 28.652 28.652 30.598 -1.946 RESID 14 (H): H 8.138 8.138 8.107 0.031 RESID 15 (I): N 119.970 119.970 120.017 -0.047 RESID 15 (I): HA 3.808 3.808 3.812 -0.004 RESID 15 (I): CA 65.404 65.404 64.477 0.927 RESID 15 (I): CB 37.787 37.787 37.790 -0.003 RESID 15 (I): H 8.224 8.224 7.664 0.560 RESID 16 (L): N 118.635 118.635 121.961 -3.326 RESID 16 (L): HA 3.992 3.992 2.690 1.302 RESID 16 (L): CA 58.786 58.786 58.267 0.519 RESID 16 (L): H 8.480 8.480 7.819 0.661 RESID 17 (K): N 118.257 118.257 117.222 1.035 RESID 17 (K): HA 4.094 4.094 4.036 0.058 RESID 17 (K): CA 59.882 59.882 58.830 1.052 RESID 17 (K): CB 32.216 32.216 31.552 0.664 RESID 17 (K): H 8.098 8.098 7.892 0.206 RESID 18 (C): N 117.220 117.220 119.460 -2.240 RESID 18 (C): HA 4.329 4.329 4.292 0.037 RESID 18 (C): CA 63.218 63.218 62.589 0.629 RESID 18 (C): CB 26.822 26.822 27.228 -0.406 RESID 18 (C): H 7.899 7.899 7.813 0.086 RESID 19 (V): N 118.929 118.929 119.658 -0.729 RESID 19 (V): HA 3.725 3.725 3.900 -0.175 RESID 19 (V): CA 67.080 67.080 64.829 2.251 RESID 19 (V): CB 32.057 32.057 32.029 0.028 RESID 19 (V): H 8.352 8.352 7.838 0.513 RESID 20 (F): N 120.244 120.244 119.860 0.384 RESID 20 (F): HA 4.274 4.274 4.321 -0.047 RESID 20 (F): CA 61.626 61.626 60.657 0.969 RESID 20 (F): CB 39.080 39.080 39.369 -0.289 RESID 20 (F): H 8.791 8.791 8.756 0.035 RESID 21 (D): N 118.761 118.761 120.293 -1.532 RESID 21 (D): HA 4.363 4.363 4.389 -0.026 RESID 21 (D): CA 57.517 57.517 57.597 -0.080 RESID 21 (D): CB 40.068 40.068 40.978 -0.910 RESID 21 (D): H 8.705 8.705 7.885 0.820 RESID 22 (K): N 118.200 118.200 120.430 -2.230 RESID 22 (K): HA 4.194 4.194 4.140 0.054 RESID 22 (K): CA 58.593 58.593 58.806 -0.213 RESID 22 (K): CB 32.299 32.299 32.193 0.106 RESID 22 (K): H 7.810 7.810 7.676 0.134 RESID 23 (I): N 118.534 118.534 118.768 -0.234 RESID 23 (I): HA 3.781 3.781 3.184 0.597 RESID 23 (I): CA 65.096 65.096 64.603 0.493 RESID 23 (I): H 8.351 8.351 7.642 0.709 RESID 24 (C): N 117.155 117.155 116.224 0.931 RESID 24 (C): HA 4.049 4.049 4.050 -0.001 RESID 24 (C): CA 63.499 63.499 62.531 0.968 RESID 24 (C): CB 26.626 26.626 27.502 -0.876 RESID 24 (C): H 8.203 8.203 7.965 0.238 RESID 25 (K): N 119.995 119.995 120.978 -0.983 RESID 25 (K): CA 58.762 58.762 58.723 0.039 RESID 25 (K): CB 32.385 32.385 32.592 -0.207 RESID 25 (K): H 7.760 7.760 7.647 0.113 RESID 26 (I): N 119.168 119.168 119.998 -0.830 RESID 26 (I): HA 3.974 3.974 3.807 0.167 RESID 26 (I): CA 64.106 64.106 63.626 0.480 RESID 26 (I): CB 37.556 37.556 38.026 -0.470 RESID 26 (I): H 8.055 8.055 8.625 -0.570 RESID 27 (G): N 108.257 108.257 106.197 2.060 RESID 27 (G): CA 46.989 46.989 47.227 -0.238 RESID 27 (G): H 8.568 8.568 7.679 0.889 RESID 28 (T): N 112.727 112.727 116.464 -3.737 RESID 28 (T): HA 3.912 3.912 3.869 0.043 RESID 28 (T): CA 64.717 64.717 65.933 -1.216 RESID 28 (T): CB 69.375 69.375 68.440 0.935 RESID 28 (T): H 8.059 8.059 7.600 0.459 RESID 29 (E): N 120.068 120.068 120.310 -0.242 RESID 29 (E): CA 57.604 57.604 59.019 -1.415 RESID 29 (E): CB 29.093 29.093 29.384 -0.291 RESID 29 (E): H 8.113 8.113 7.611 0.502 RESID 30 (S): N 114.882 114.882 114.427 0.455 RESID 30 (S): HA 4.374 4.374 4.155 0.219 RESID 30 (S): CA 60.353 60.353 60.809 -0.456 RESID 30 (S): H 8.060 8.060 7.697 0.363 RESID 31 (V): N 122.098 122.098 120.839 1.259 RESID 31 (V): HA 4.017 4.017 3.766 0.251 RESID 31 (V): CA 64.627 64.627 64.633 -0.006 RESID 31 (V): CB 31.985 31.985 31.190 0.795 RESID 31 (V): H 8.127 8.127 7.821 0.306 RESID 32 (E): N 120.280 120.280 120.188 0.092 RESID 32 (E): HA 4.318 4.318 4.104 0.214 RESID 32 (E): CA 57.887 57.887 59.288 -1.401 RESID 32 (E): CB 28.653 28.653 29.459 -0.805 RESID 32 (E): H 8.243 8.243 7.402 0.841 RESID 33 (A): N 121.715 121.715 121.511 0.204 RESID 33 (A): HA 4.189 4.189 3.893 0.295 RESID 33 (A): CA 54.724 54.724 54.377 0.347 RESID 33 (A): CB 18.728 18.728 17.919 0.809 RESID 33 (A): H 8.218 8.218 7.326 0.892 RESID 34 (G): N 104.656 104.656 105.208 -0.552 RESID 34 (G): CA 47.074 47.074 46.145 0.929 RESID 34 (G): H 8.308 8.308 7.455 0.853 RESID 35 (R): N 119.958 119.958 120.926 -0.968 RESID 35 (R): HA 4.276 4.276 4.352 -0.076 RESID 35 (R): CA 58.025 58.025 56.157 1.867 RESID 35 (R): CB 30.289 30.289 29.493 0.796 RESID 35 (R): H 7.975 7.975 7.521 0.454 RESID 36 (L): N 118.931 118.931 121.302 -2.371 RESID 36 (L): HA 4.224 4.224 4.135 0.089 RESID 36 (L): CA 57.803 57.803 57.314 0.489 RESID 36 (L): CB 42.193 42.193 41.666 0.527 RESID 36 (L): H 7.958 7.958 8.265 -0.307 RESID 37 (I): N 118.087 118.087 119.345 -1.258 RESID 37 (I): HA 3.931 3.931 3.734 0.197 RESID 37 (I): CA 63.859 63.859 63.943 -0.084 RESID 37 (I): CB 38.039 38.039 37.582 0.457 RESID 37 (I): H 7.904 7.904 7.941 -0.037 RESID 38 (E): N 120.989 120.989 119.282 1.707 RESID 38 (E): HA 4.231 4.231 4.031 0.200 RESID 38 (E): CA 58.445 58.445 59.254 -0.809 RESID 38 (E): CB 29.011 29.011 29.301 -0.290 RESID 38 (E): H 8.041 8.041 7.532 0.509 RESID 39 (L): N 120.111 120.111 119.180 0.931 RESID 39 (L): HA 4.271 4.271 4.107 0.164 RESID 39 (L): CA 57.411 57.411 57.147 0.264 RESID 39 (L): CB 42.295 42.295 41.622 0.673 RESID 39 (L): H 8.173 8.173 7.722 0.451 RESID 40 (S): N 113.806 113.806 112.229 1.577 RESID 40 (S): HA 4.312 4.312 4.303 0.009 RESID 40 (S): CA 60.406 60.406 59.742 0.663 RESID 40 (S): CB 63.646 63.646 63.890 -0.244 RESID 40 (S): H 8.031 8.031 7.574 0.457 RESID 41 (Q): N 120.139 120.139 121.495 -1.356 RESID 41 (Q): HA 4.396 4.396 4.151 0.245 RESID 41 (Q): CA 56.601 56.601 57.065 -0.464 RESID 41 (Q): CB 29.385 29.385 27.436 1.949 RESID 41 (Q): H 7.956 7.956 7.912 0.044 RESID 42 (E): N 119.728 119.728 124.417 -4.689 RESID 42 (E): HA 4.373 4.373 4.556 -0.183 RESID 42 (E): CA 57.089 57.089 56.445 0.644 RESID 42 (E): CB 29.355 29.355 30.346 -0.991 RESID 42 (E): H 8.114 8.114 8.314 -0.200 RESID 43 (G): N 108.655 108.655 109.132 -0.477 RESID 43 (G): CA 45.623 45.623 45.458 0.165 RESID 43 (G): H 8.325 8.325 8.673 -0.348 RESID 44 (G): N 107.872 107.872 108.654 -0.782 RESID 44 (G): CA 45.487 45.487 45.079 0.408 RESID 44 (G): H 8.105 8.105 8.059 0.046 RESID 48 (G): CA 45.395 45.395 44.188 1.207 RESID 49 (P): HA 4.469 4.469 4.420 0.049 RESID 49 (P): CA 65.430 65.430 64.365 1.065 RESID 49 (P): CB 32.321 32.321 32.062 0.259 RESID 50 (L): N 116.864 116.864 118.389 -1.525 RESID 50 (L): HA 4.202 4.202 4.237 -0.035 RESID 50 (L): CA 57.549 57.549 57.395 0.154 RESID 50 (L): CB 41.699 41.699 41.487 0.212 RESID 50 (L): H 8.336 8.336 7.689 0.647 RESID 51 (Y): N 118.433 118.433 120.898 -2.465 RESID 51 (Y): HA 4.165 4.165 4.145 0.020 RESID 51 (Y): CA 61.034 61.034 60.876 0.158 RESID 51 (Y): CB 38.484 38.484 38.108 0.376 RESID 51 (Y): H 7.765 7.765 7.836 -0.071 RESID 52 (F): N 117.945 117.945 119.850 -1.905 RESID 52 (F): HA 4.260 4.260 3.445 0.815 RESID 52 (F): CA 61.251 61.251 61.115 0.136 RESID 52 (F): CB 39.319 39.319 38.898 0.422 RESID 52 (F): H 7.873 7.873 7.614 0.259 RESID 53 (V): N 117.468 117.468 118.275 -0.807 RESID 53 (V): HA 3.652 3.652 3.305 0.347 RESID 53 (V): CA 66.298 66.298 65.983 0.315 RESID 53 (V): CB 31.810 31.810 31.086 0.724 RESID 53 (V): H 7.864 7.864 7.488 0.376 RESID 54 (V): N 116.929 116.929 120.955 -4.026 RESID 54 (V): HA 3.702 3.702 3.710 -0.008 RESID 54 (V): CA 66.067 66.067 66.158 -0.091 RESID 54 (V): CB 31.801 31.801 31.613 0.188 RESID 54 (V): H 7.958 7.958 8.071 -0.113 RESID 55 (N): N 115.543 115.543 117.270 -1.727 RESID 55 (N): HA 4.630 4.630 4.564 0.066 RESID 55 (N): CA 55.460 55.460 55.437 0.023 RESID 55 (N): CB 39.929 39.929 39.227 0.702 RESID 55 (N): H 7.823 7.823 7.924 -0.101 RESID 56 (V): N 116.125 116.125 119.907 -3.782 RESID 56 (V): HA 4.097 4.097 3.751 0.346 RESID 56 (V): CA 64.139 64.139 65.170 -1.031 RESID 56 (V): CB 32.003 32.003 31.904 0.099 RESID 56 (V): H 7.664 7.664 7.413 0.251 RESID 57 (I): N 116.872 116.872 118.639 -1.767 RESID 57 (I): HA 4.009 4.009 3.764 0.245 RESID 57 (I): CA 63.550 63.550 63.001 0.549 RESID 57 (I): CB 37.763 37.763 36.606 1.157 RESID 57 (I): H 7.587 7.587 7.902 -0.315 RESID 58 (E): N 118.190 118.190 120.495 -2.305 RESID 58 (E): HA 4.199 4.199 4.110 0.089 RESID 58 (E): CA 60.305 60.305 62.053 -1.748 RESID 58 (E): H 8.114 8.114 7.727 0.387 RESID 59 (P): HA 4.509 4.509 4.379 0.130 RESID 59 (P): CA 65.562 65.562 64.972 0.590 RESID 59 (P): CB 31.466 31.466 31.295 0.171 RESID 60 (C): N 115.035 115.035 117.887 -2.852 RESID 60 (C): HA 4.268 4.268 4.149 0.119 RESID 60 (C): CA 62.113 62.113 62.358 -0.245 RESID 60 (C): CB 26.990 26.990 27.409 -0.419 RESID 60 (C): H 7.913 7.913 7.525 0.388 RESID 61 (K): N 121.184 121.184 120.283 0.901 RESID 61 (K): HA 4.272 4.272 3.890 0.382 RESID 61 (K): CA 59.089 59.089 60.226 -1.137 RESID 61 (K): CB 32.428 32.428 32.056 0.372 RESID 61 (K): H 8.197 8.197 8.064 0.133 RESID 62 (K): N 118.253 118.253 117.371 0.882 RESID 62 (K): CA 57.844 57.844 58.992 -1.148 RESID 62 (K): CB 32.090 32.090 32.175 -0.085 RESID 62 (K): H 7.982 7.982 7.872 0.110 RESID 63 (F): N 118.763 118.763 117.883 0.880 RESID 63 (F): HA 4.255 4.255 4.559 -0.304 RESID 63 (F): CA 60.534 60.534 59.633 0.901 RESID 63 (F): CB 39.150 39.150 39.800 -0.649 RESID 63 (F): H 8.155 8.155 7.542 0.613 RESID 64 (S): N 114.881 114.881 116.433 -1.552 RESID 64 (S): HA 4.268 4.268 4.221 0.047 RESID 64 (S): CA 61.588 61.588 61.895 -0.307 RESID 64 (S): CB 63.175 63.175 63.053 0.122 RESID 64 (S): H 8.218 8.218 8.050 0.168 RESID 65 (E): N 120.937 120.937 119.677 1.260 RESID 65 (E): HA 4.284 4.284 4.156 0.128 RESID 65 (E): CA 58.211 58.211 58.585 -0.374 RESID 65 (E): CB 28.962 28.962 29.561 -0.598 RESID 65 (E): H 8.067 8.067 7.778 0.289 RESID 66 (L): N 118.904 118.904 119.142 -0.238 RESID 66 (L): HA 4.263 4.263 4.064 0.199 RESID 66 (L): CA 57.222 57.222 57.350 -0.128 RESID 66 (L): CB 42.325 42.325 41.394 0.931 RESID 66 (L): H 8.003 8.003 7.693 0.310 RESID 67 (T): N 108.190 108.190 114.987 -6.797 RESID 67 (T): HA 4.043 4.043 4.328 -0.285 RESID 67 (T): CA 64.579 64.579 66.749 -2.170 RESID 67 (T): CB 69.410 69.410 68.434 0.976 RESID 67 (T): H 7.783 7.783 8.105 -0.322 RESID 68 (G): N 108.141 108.141 107.466 0.675 RESID 68 (G): CA 46.244 46.244 45.426 0.818 RESID 68 (G): H 7.964 7.964 7.513 0.451 RESID 69 (L): N 120.124 120.124 121.123 -0.999 RESID 69 (L): HA 4.352 4.352 4.616 -0.264 RESID 69 (L): CA 56.486 56.486 55.975 0.511 RESID 69 (L): CB 42.374 42.374 42.584 -0.210 RESID 69 (L): H 7.749 7.749 7.645 0.104 RESID 70 (V): N 115.546 115.546 117.902 -2.356 RESID 70 (V): HA 3.935 3.935 3.927 0.008 RESID 70 (V): CA 63.630 63.630 65.126 -1.496 RESID 70 (V): CB 32.264 32.264 32.344 -0.080 RESID 70 (V): H 7.607 7.607 7.623 -0.016 RESID 71 (F): N 119.035 119.035 117.331 1.704 RESID 71 (F): HA 4.558 4.558 4.522 0.036 RESID 71 (F): CA 58.547 58.547 59.555 -1.008 RESID 71 (F): CB 39.300 39.300 39.680 -0.380 RESID 71 (F): H 7.618 7.618 8.012 -0.394 RESID 72 (Y): N 118.365 118.365 119.549 -1.184 RESID 72 (Y): HA 4.579 4.579 4.615 -0.036 RESID 72 (Y): CA 58.097 58.097 59.196 -1.099 RESID 72 (Y): CB 39.244 39.244 40.871 -1.627 RESID 72 (Y): H 7.740 7.740 7.590 0.150 RESID 73 (L): N 121.184 121.184 121.507 -0.323 RESID 73 (L): HA 4.575 4.575 4.809 -0.234 RESID 73 (L): CA 53.549 53.549 51.451 2.098 RESID 73 (L): CB 42.081 42.081 43.663 -1.582 RESID 73 (L): H 7.713 7.713 8.208 -0.495 RESID 74 (P): HA 4.638 4.638 4.617 0.021 RESID 74 (P): CA 63.204 63.204 62.818 0.386 RESID 74 (P): CB 31.681 31.681 32.133 -0.452 RESID 75 (T): N 113.231 113.231 116.415 -3.184 RESID 75 (T): HA 4.339 4.339 4.467 -0.128 RESID 75 (T): CA 62.684 62.684 63.159 -0.475 RESID 75 (T): H 8.217 8.217 8.294 -0.077 RESID 76 (D): N 120.892 120.892 117.267 3.625 RESID 76 (D): HA 4.790 4.790 4.891 -0.101 RESID 76 (D): CA 54.239 54.239 53.915 0.324 RESID 76 (D): CB 40.315 40.315 41.807 -1.492 RESID 76 (D): H 8.406 8.406 7.530 0.876 RESID 77 (S): N 115.861 115.861 114.683 1.178 RESID 77 (S): HA 4.345 4.345 4.348 -0.003 RESID 77 (S): CA 60.528 60.528 60.421 0.107 RESID 77 (S): CB 63.812 63.812 63.559 0.253 RESID 77 (S): H 8.238 8.238 8.569 -0.331 RESID 78 (G): N 110.440 110.440 106.122 4.318 RESID 78 (G): CA 46.653 46.653 45.062 1.591 RESID 78 (G): H 8.570 8.570 7.788 0.782 RESID 79 (E): N 121.242 121.242 122.219 -0.977 RESID 79 (E): HA 4.320 4.320 4.176 0.144 RESID 79 (E): CA 58.018 58.018 59.309 -1.291 RESID 79 (E): CB 29.082 29.082 29.610 -0.528 RESID 79 (E): H 8.237 8.237 8.440 -0.203 RESID 80 (K): N 119.708 119.708 119.047 0.661 RESID 80 (K): HA 4.319 4.319 4.055 0.264 RESID 80 (K): CA 57.881 57.881 59.277 -1.396 RESID 80 (K): CB 32.746 32.746 31.669 1.077 RESID 80 (K): H 8.252 8.252 8.680 -0.428 RESID 81 (M): N 119.849 119.849 117.389 2.460 RESID 81 (M): HA 4.367 4.367 4.409 -0.042 RESID 81 (M): CA 57.845 57.845 59.288 -1.442 RESID 81 (M): CB 32.658 32.658 32.396 0.262 RESID 81 (M): H 8.419 8.419 7.906 0.513 RESID 82 (T): N 114.947 114.947 114.864 0.083 RESID 82 (T): HA 4.132 4.132 4.012 0.120 RESID 82 (T): CA 65.377 65.377 66.464 -1.087 RESID 82 (T): CB 69.035 69.035 68.420 0.615 RESID 82 (T): H 8.115 8.115 8.120 -0.005 RESID 83 (E): N 121.416 121.416 119.441 1.975 RESID 83 (E): HA 4.373 4.373 4.176 0.197 RESID 83 (E): CA 58.064 58.064 59.092 -1.028 RESID 83 (E): CB 28.942 28.942 29.707 -0.765 RESID 83 (E): H 8.336 8.336 8.366 -0.030 RESID 84 (S): N 115.783 115.783 114.689 1.094 RESID 84 (S): HA 4.278 4.278 4.296 -0.018 RESID 84 (S): CA 61.685 61.685 60.773 0.912 RESID 84 (S): H 8.191 8.191 7.725 0.466 RESID 85 (K): N 121.318 121.318 123.077 -1.759 RESID 85 (K): HA 4.085 4.085 4.235 -0.150 RESID 85 (K): CA 59.788 59.788 59.281 0.507 RESID 85 (K): CB 32.430 32.430 32.395 0.035 RESID 85 (K): H 8.113 8.113 8.262 -0.149 RESID 86 (S): N 115.042 115.042 113.354 1.688 RESID 86 (S): HA 4.389 4.389 4.378 0.011 RESID 86 (S): CA 61.437 61.437 61.048 0.389 RESID 86 (S): CB 63.116 63.116 63.061 0.055 RESID 86 (S): H 8.066 8.066 7.885 0.181 RESID 87 (V): N 122.920 122.920 121.172 1.748 RESID 87 (V): HA 4.380 4.380 3.964 0.416 RESID 87 (V): CA 66.123 66.123 64.415 1.708 RESID 87 (V): CB 31.379 31.379 31.200 0.179 RESID 87 (V): H 8.103 8.103 7.717 0.386 RESID 88 (L): N 119.501 119.501 120.424 -0.923 RESID 88 (L): HA 4.122 4.122 4.028 0.094 RESID 88 (L): CA 57.906 57.906 58.048 -0.142 RESID 88 (L): CB 41.944 41.944 41.367 0.577 RESID 88 (L): H 8.146 8.146 7.480 0.666 RESID 89 (K): N 120.285 120.285 118.598 1.687 RESID 89 (K): HA 4.095 4.095 4.077 0.018 RESID 89 (K): CA 59.887 59.887 59.202 0.685 RESID 89 (K): CB 32.226 32.226 32.371 -0.145 RESID 89 (K): H 8.245 8.245 7.916 0.329 RESID 90 (S): N 115.131 115.131 114.782 0.349 RESID 90 (S): HA 4.362 4.362 4.366 -0.004 RESID 90 (S): CA 61.815 61.815 60.872 0.943 RESID 90 (S): H 8.037 8.037 7.662 0.375 RESID 91 (L): N 120.855 120.855 122.140 -1.285 RESID 91 (L): HA 4.148 4.148 4.267 -0.119 RESID 91 (L): CA 58.413 58.413 57.642 0.771 RESID 91 (L): CB 42.175 42.175 41.778 0.397 RESID 91 (L): H 8.445 8.445 7.789 0.656 RESID 92 (T): N 112.933 112.933 115.508 -2.575 RESID 92 (T): HA 3.904 3.904 3.935 -0.031 RESID 92 (T): CA 67.390 67.390 66.296 1.094 RESID 92 (T): CB 69.367 69.367 68.088 1.279 RESID 92 (T): H 8.383 8.383 7.579 0.804 RESID 93 (E): N 120.387 120.387 120.508 -0.121 RESID 93 (E): CA 59.487 59.487 59.680 -0.193 RESID 93 (E): CB 29.145 29.145 29.500 -0.355 RESID 93 (E): H 7.971 7.971 8.299 -0.328 RESID 94 (K): N 118.470 118.470 118.134 0.336 RESID 94 (K): HA 4.166 4.166 4.217 -0.051 RESID 94 (K): CA 59.046 59.046 57.715 1.331 RESID 94 (K): CB 32.347 32.347 32.425 -0.078 RESID 94 (K): H 7.804 7.804 7.754 0.050 RESID 95 (L): N 118.397 118.397 120.116 -1.719 RESID 95 (L): HA 4.159 4.159 4.160 -0.001 RESID 95 (L): CA 57.877 57.877 57.598 0.279 RESID 95 (L): CB 41.949 41.949 42.085 -0.136 RESID 95 (L): H 8.256 8.256 7.506 0.750 RESID 96 (K): N 117.747 117.747 118.799 -1.052 RESID 96 (K): HA 3.940 3.940 4.007 -0.067 RESID 96 (K): CA 60.282 60.282 59.625 0.657 RESID 96 (K): CB 32.349 32.349 32.074 0.275 RESID 96 (K): H 8.105 8.105 8.638 -0.533 RESID 97 (K): N 116.451 116.451 119.745 -3.294 RESID 97 (K): HA 4.167 4.167 4.183 -0.016 RESID 97 (K): CA 58.543 58.543 57.415 1.128 RESID 97 (K): CB 32.151 32.151 32.117 0.034 RESID 97 (K): H 7.520 7.520 7.562 -0.042 RESID 98 (I): N 117.587 117.587 122.590 -5.003 RESID 98 (I): HA 3.930 3.930 3.779 0.151 RESID 98 (I): CA 64.299 64.299 64.061 0.238 RESID 98 (I): CB 37.749 37.749 38.082 -0.333 RESID 98 (I): H 7.782 7.782 7.848 -0.066 RESID 99 (V): N 116.989 116.989 119.913 -2.924 RESID 99 (V): HA 3.825 3.825 3.690 0.135 RESID 99 (V): CA 65.963 65.963 64.858 1.105 RESID 99 (V): CB 31.482 31.482 31.675 -0.193 RESID 99 (V): H 7.917 7.917 7.439 0.478 RESID 100 (E): N 116.782 116.782 118.578 -1.796 RESID 100 (E): HA 4.213 4.213 4.200 0.013 RESID 100 (E): CA 57.974 57.974 57.769 0.205 RESID 100 (E): CB 28.923 28.923 30.606 -1.683 RESID 100 (E): H 7.702 7.702 7.996 -0.294 RESID 101 (L): N 118.218 118.218 120.855 -2.637 RESID 101 (L): HA 4.155 4.155 4.275 -0.120 RESID 101 (L): CA 55.736 55.736 56.478 -0.742 RESID 101 (L): CB 43.039 43.039 43.521 -0.482 RESID 101 (L): H 7.751 7.751 7.785 -0.034 RESID 102 (I): N 119.412 119.412 111.311 8.101 RESID 102 (I): HA 3.727 3.727 4.563 -0.836 RESID 102 (I): CA 61.809 61.809 57.598 4.211 RESID 102 (I): H 7.559 7.559 7.746 -0.187 RESID 103 (P): HA 4.587 4.587 4.616 -0.029 RESID 103 (P): CA 64.289 64.289 62.793 1.496 RESID 103 (P): CB 31.886 31.886 30.452 1.434 RESID 104 (S): N 112.794 112.794 119.053 -6.259 RESID 104 (S): HA 4.571 4.571 4.376 0.195 RESID 104 (S): CA 59.286 59.286 59.914 -0.628 RESID 104 (S): CB 63.849 63.849 63.727 0.122 RESID 104 (S): H 8.100 8.100 8.451 -0.351 RESID 105 (T): N 114.655 114.655 110.218 4.437 RESID 105 (T): HA 4.318 4.318 4.562 -0.244 RESID 105 (T): CA 64.056 64.056 61.001 3.055 RESID 105 (T): CB 69.861 69.861 71.197 -1.335 RESID 105 (T): H 8.186 8.186 7.769 0.417 RESID 106 (S): N 116.165 116.165 115.318 0.847 RESID 106 (S): HA 4.344 4.344 4.524 -0.180 RESID 106 (S): CA 60.864 60.864 59.263 1.601 RESID 106 (S): CB 63.462 63.462 62.944 0.518 RESID 106 (S): H 8.200 8.200 8.678 -0.478 RESID 107 (S): N 116.732 116.732 117.329 -0.597 RESID 107 (S): HA 4.413 4.413 4.361 0.052 RESID 107 (S): CA 60.051 60.051 61.330 -1.279 RESID 107 (S): CB 63.921 63.921 63.558 0.363 RESID 107 (S): H 8.114 8.114 8.160 -0.046 RESID 108 (A): N 122.523 122.523 123.665 -1.142 RESID 108 (A): HA 4.434 4.434 4.364 0.070 RESID 108 (A): CA 53.482 53.482 53.853 -0.371 RESID 108 (A): CB 19.331 19.331 18.403 0.928 RESID 108 (A): H 8.022 8.022 8.209 -0.187 RESID 109 (V): N 117.146 117.146 120.451 -3.305 RESID 109 (V): HA 3.788 3.788 3.719 0.069 RESID 109 (V): CA 66.835 66.835 68.105 -1.270 RESID 109 (V): H 7.829 7.829 7.905 -0.076 RESID 110 (P): HA 4.480 4.480 4.297 0.183 RESID 110 (P): CA 65.445 65.445 65.498 -0.053 RESID 110 (P): CB 31.379 31.379 31.298 0.081 RESID 111 (L): N 117.393 117.393 119.435 -2.042 RESID 111 (L): HA 4.213 4.213 3.968 0.245 RESID 111 (L): CA 57.782 57.782 57.851 -0.069 RESID 111 (L): CB 42.448 42.448 41.016 1.432 RESID 111 (L): H 7.538 7.538 7.285 0.253 RESID 112 (I): N 117.001 117.001 118.730 -1.729 RESID 112 (I): HA 4.001 4.001 4.084 -0.083 RESID 112 (I): CA 64.626 64.626 64.381 0.245 RESID 112 (I): H 8.118 8.118 7.924 0.194 RESID 113 (G): N 106.840 106.840 106.560 0.280 RESID 113 (G): CA 47.772 47.772 46.674 1.098 RESID 113 (G): H 8.409 8.409 7.513 0.896 RESID 114 (K): N 120.736 120.736 122.396 -1.660 RESID 114 (K): HA 4.120 4.120 4.006 0.114 RESID 114 (K): CA 59.138 59.138 58.907 0.231 RESID 114 (K): H 7.847 7.847 7.538 0.309 RESID 115 (Y): N 117.055 117.055 117.144 -0.089 RESID 115 (Y): HA 4.272 4.272 4.475 -0.203 RESID 115 (Y): CA 60.430 60.430 59.813 0.617 RESID 115 (Y): H 7.891 7.891 7.169 0.722 RESID 116 (M): H 8.170 8.170 8.087 0.083 RESID 117 (L): N 117.768 117.768 119.960 -2.192 RESID 117 (L): HA 3.909 3.909 4.055 -0.146 RESID 117 (L): CA 58.594 58.594 57.466 1.128 RESID 117 (L): CB 41.336 41.336 41.712 -0.376 RESID 117 (L): H 7.781 7.781 7.630 0.151 RESID 118 (F): N 118.204 118.204 119.041 -0.837 RESID 118 (F): HA 4.428 4.428 4.137 0.291 RESID 118 (F): CA 60.735 60.735 61.717 -0.981 RESID 118 (F): H 8.024 8.024 7.843 0.181 RESID 119 (T): N 114.941 114.941 113.254 1.687 RESID 119 (T): HA 3.972 3.972 4.249 -0.277 RESID 119 (T): CA 67.518 67.518 65.878 1.640 RESID 119 (T): CB 69.194 69.194 68.776 0.418 RESID 119 (T): H 8.171 8.171 7.895 0.276 RESID 120 (K): N 121.758 121.758 121.938 -0.180 RESID 120 (K): HA 3.980 3.980 4.065 -0.085 RESID 120 (K): CA 60.810 60.810 59.335 1.475 RESID 120 (K): CB 32.515 32.515 32.260 0.255 RESID 120 (K): H 8.359 8.359 7.466 0.893 RESID 121 (E): N 117.504 117.504 119.310 -1.806 RESID 121 (E): HA 4.214 4.214 4.074 0.140 RESID 121 (E): CA 59.240 59.240 59.152 0.088 RESID 121 (E): CB 28.383 28.383 29.418 -1.035 RESID 121 (E): H 8.222 8.222 8.254 -0.032 RESID 122 (F): N 121.586 121.586 119.487 2.099 RESID 122 (F): HA 4.294 4.294 4.292 0.002 RESID 122 (F): CA 61.574 61.574 60.901 0.673 RESID 122 (F): CB 39.359 39.359 39.243 0.116 RESID 122 (F): H 8.562 8.562 7.779 0.783 RESID 123 (V): N 121.558 121.558 118.592 2.966 RESID 123 (V): HA 3.516 3.516 3.855 -0.339 RESID 123 (V): CA 67.608 67.608 65.399 2.209 RESID 123 (V): CB 31.461 31.461 30.935 0.526 RESID 123 (V): H 8.784 8.784 7.598 1.186 RESID 124 (E): N 118.314 118.314 120.594 -2.280 RESID 124 (E): HA 4.042 4.042 4.074 -0.032 RESID 124 (E): CA 60.207 60.207 59.071 1.136 RESID 124 (E): CB 28.425 28.425 28.878 -0.453 RESID 124 (E): H 8.564 8.564 7.847 0.717 RESID 125 (S): N 114.779 114.779 115.454 -0.675 RESID 125 (S): HA 4.265 4.265 4.328 -0.063 RESID 125 (S): CA 62.342 62.342 60.566 1.776 RESID 125 (S): CB 63.162 63.162 62.594 0.568 RESID 125 (S): H 8.348 8.348 7.686 0.662 RESID 126 (S): N 118.464 118.464 118.482 -0.018 RESID 126 (S): HA 4.069 4.069 4.367 -0.298 RESID 126 (S): CA 62.846 62.846 62.119 0.727 RESID 126 (S): H 8.144 8.144 7.946 0.198 RESID 127 (I): N 124.705 124.705 118.931 5.774 RESID 127 (I): HA 3.681 3.681 4.072 -0.391 RESID 127 (I): CA 65.641 65.641 63.053 2.588 RESID 127 (I): CB 38.034 38.034 37.979 0.055 RESID 127 (I): H 8.280 8.280 7.392 0.888 RESID 128 (K): N 119.907 119.907 122.057 -2.150 RESID 128 (K): CA 59.885 59.885 58.607 1.278 RESID 128 (K): CB 32.248 32.248 32.395 -0.147 RESID 128 (K): H 7.741 7.741 7.420 0.321 RESID 129 (I): N 118.807 118.807 119.253 -0.446 RESID 129 (I): HA 4.107 4.107 3.909 0.198 RESID 129 (I): CA 64.392 64.392 64.249 0.143 RESID 129 (I): CB 38.050 38.050 38.225 -0.175 RESID 129 (I): H 8.215 8.215 8.452 -0.237 RESID 130 (T): N 117.328 117.328 113.142 4.186 RESID 130 (T): HA 3.921 3.921 4.021 -0.100 RESID 130 (T): CA 68.210 68.210 65.017 3.193 RESID 130 (T): H 7.988 7.988 7.790 0.198 RESID 131 (E): N 118.968 118.968 121.233 -2.265 RESID 131 (E): HA 3.978 3.978 4.121 -0.143 RESID 131 (E): CA 59.600 59.600 58.545 1.055 RESID 131 (E): H 8.439 8.439 7.929 0.510 RESID 132 (E): N 118.712 118.712 117.718 0.994 RESID 132 (E): HA 4.226 4.226 4.270 -0.044 RESID 132 (E): CA 59.267 59.267 58.297 0.970 RESID 132 (E): CB 28.619 28.619 30.164 -1.545 RESID 132 (E): H 7.987 7.987 7.567 0.420 RESID 133 (V): N 120.060 120.060 121.307 -1.247 RESID 133 (V): HA 3.867 3.867 3.748 0.119 RESID 133 (V): CA 66.330 66.330 64.877 1.453 RESID 133 (V): CB 32.156 32.156 31.198 0.957 RESID 133 (V): H 8.341 8.341 7.567 0.774 RESID 134 (I): N 119.699 119.699 117.330 2.369 RESID 134 (I): HA 3.860 3.860 3.648 0.212 RESID 134 (I): CA 65.184 65.184 63.730 1.454 RESID 134 (I): CB 37.902 37.902 36.848 1.054 RESID 134 (I): H 8.331 8.331 7.505 0.826 RESID 135 (N): N 117.396 117.396 118.294 -0.898 RESID 135 (N): HA 4.675 4.675 4.416 0.259 RESID 135 (N): CA 55.505 55.505 56.339 -0.834 RESID 135 (N): CB 39.127 39.127 38.338 0.789 RESID 135 (N): H 8.318 8.318 8.221 0.097 RESID 136 (T): N 111.419 111.419 113.075 -1.656 RESID 136 (T): HA 4.308 4.308 4.276 0.032 RESID 136 (T): CA 63.872 63.872 65.384 -1.512 RESID 136 (T): CB 69.779 69.779 69.181 0.598 RESID 136 (T): H 8.006 8.006 7.630 0.376 RESID 137 (H): N 118.612 118.612 120.489 -1.877 RESID 137 (H): HA 4.703 4.703 4.288 0.415 RESID 137 (H): CA 56.460 56.460 57.958 -1.498 RESID 137 (H): CB 28.712 28.712 29.238 -0.526 RESID 137 (H): H 8.013 8.013 7.506 0.507 RESID 138 (H): N 118.709 118.709 118.182 0.527 RESID 138 (H): HA 4.826 4.826 3.911 0.915 RESID 138 (H): CA 55.514 55.514 57.290 -1.776 RESID 138 (H): CB 29.246 29.246 30.073 -0.827 RESID 138 (H): H 8.169 8.169 8.039 0.130 RESID 139 (R): N 123.025 123.025 119.081 3.944 RESID 139 (R): HA 4.566 4.566 3.899 0.667 RESID 139 (R): CA 56.394 56.394 58.144 -1.750 RESID 139 (R): CB 31.021 31.021 30.742 0.279 RESID 139 (R): H 8.419 8.419 7.676 0.743 N HA C CA CB H RESID 9 (A): -0.635 -0.115 ----- 0.323 -1.081 -0.085 RESID 10 (M): 2.047 -0.000 ----- -0.039 0.088 0.303 RESID 11 (V): 3.031 0.072 ----- 1.146 0.268 0.421 RESID 12 (I): -1.114 -0.182 ----- 0.720 -0.752 -0.304 RESID 13 (D): -0.301 -0.221 ----- 1.203 -1.516 0.309 RESID 14 (H): -1.137 0.029 ----- 0.592 -1.946 0.031 RESID 15 (I): -0.047 -0.004 ----- 0.927 -0.003 0.560 RESID 16 (L): -3.326 1.302 ----- 0.519 ----- 0.661 RESID 17 (K): 1.035 0.058 ----- 1.052 0.664 0.206 RESID 18 (C): -2.240 0.037 ----- 0.629 -0.406 0.086 RESID 19 (V): -0.729 -0.175 ----- 2.251 0.028 0.513 RESID 20 (F): 0.384 -0.047 ----- 0.969 -0.289 0.035 RESID 21 (D): -1.532 -0.026 ----- -0.080 -0.910 0.820 RESID 22 (K): -2.230 0.054 ----- -0.213 0.106 0.134 RESID 23 (I): -0.234 0.597 ----- 0.493 ----- 0.709 RESID 24 (C): 0.931 -0.001 ----- 0.968 -0.876 0.238 RESID 25 (K): -0.983 ----- ----- 0.039 -0.207 0.113 RESID 26 (I): -0.830 0.167 ----- 0.480 -0.470 -0.570 RESID 27 (G): 2.060 ----- ----- -0.238 ----- 0.889 RESID 28 (T): -3.737 0.043 ----- -1.216 0.935 0.459 RESID 29 (E): -0.242 ----- ----- -1.415 -0.291 0.502 RESID 30 (S): 0.455 0.219 ----- -0.456 ----- 0.363 RESID 31 (V): 1.259 0.251 ----- -0.006 0.795 0.306 RESID 32 (E): 0.092 0.214 ----- -1.401 -0.805 0.841 RESID 33 (A): 0.204 0.295 ----- 0.347 0.809 0.892 RESID 34 (G): -0.552 ----- ----- 0.929 ----- 0.853 RESID 35 (R): -0.968 -0.076 ----- 1.867 0.796 0.454 RESID 36 (L): -2.371 0.089 ----- 0.489 0.527 -0.307 RESID 37 (I): -1.258 0.197 ----- -0.084 0.457 -0.037 RESID 38 (E): 1.707 0.200 ----- -0.809 -0.290 0.509 RESID 39 (L): 0.931 0.164 ----- 0.264 0.673 0.451 RESID 40 (S): 1.577 0.009 ----- 0.663 -0.244 0.457 RESID 41 (Q): -1.356 0.245 ----- -0.464 1.949 0.044 RESID 42 (E): -4.689 -0.183 ----- 0.644 -0.991 -0.200 RESID 43 (G): -0.477 ----- ----- 0.165 ----- -0.348 RESID 44 (G): -0.782 ----- ----- 0.408 ----- 0.046 RESID 48 (G): ----- ----- ----- 1.207 ----- ----- RESID 49 (P): ----- 0.049 ----- 1.065 0.259 ----- RESID 50 (L): -1.525 -0.035 ----- 0.154 0.212 0.647 RESID 51 (Y): -2.465 0.020 ----- 0.158 0.376 -0.071 RESID 52 (F): -1.905 0.815 ----- 0.136 0.422 0.259 RESID 53 (V): -0.807 0.347 ----- 0.315 0.724 0.376 RESID 54 (V): -4.026 -0.008 ----- -0.091 0.188 -0.113 RESID 55 (N): -1.727 0.066 ----- 0.023 0.702 -0.101 RESID 56 (V): -3.782 0.346 ----- -1.031 0.099 0.251 RESID 57 (I): -1.767 0.245 ----- 0.549 1.157 -0.315 RESID 58 (E): -2.305 0.089 ----- -1.748 ----- 0.387 RESID 59 (P): ----- 0.130 ----- 0.590 0.171 ----- RESID 60 (C): -2.852 0.119 ----- -0.245 -0.419 0.388 RESID 61 (K): 0.901 0.382 ----- -1.137 0.372 0.133 RESID 62 (K): 0.882 ----- ----- -1.148 -0.085 0.110 RESID 63 (F): 0.880 -0.304 ----- 0.901 -0.649 0.613 RESID 64 (S): -1.552 0.047 ----- -0.307 0.122 0.168 RESID 65 (E): 1.260 0.128 ----- -0.374 -0.598 0.289 RESID 66 (L): -0.238 0.199 ----- -0.128 0.931 0.310 RESID 67 (T): -6.797 -0.285 ----- -2.170 0.976 -0.322 RESID 68 (G): 0.675 ----- ----- 0.818 ----- 0.451 RESID 69 (L): -0.999 -0.264 ----- 0.511 -0.210 0.104 RESID 70 (V): -2.356 0.008 ----- -1.496 -0.080 -0.016 RESID 71 (F): 1.704 0.036 ----- -1.008 -0.380 -0.394 RESID 72 (Y): -1.184 -0.036 ----- -1.099 -1.627 0.150 RESID 73 (L): -0.323 -0.234 ----- 2.098 -1.582 -0.495 RESID 74 (P): ----- 0.021 ----- 0.386 -0.452 ----- RESID 75 (T): -3.184 -0.128 ----- -0.475 ----- -0.077 RESID 76 (D): 3.625 -0.101 ----- 0.324 -1.492 0.876 RESID 77 (S): 1.178 -0.003 ----- 0.107 0.253 -0.331 RESID 78 (G): 4.318 ----- ----- 1.591 ----- 0.782 RESID 79 (E): -0.977 0.144 ----- -1.291 -0.528 -0.203 RESID 80 (K): 0.661 0.264 ----- -1.396 1.077 -0.428 RESID 81 (M): 2.460 -0.042 ----- -1.442 0.262 0.513 RESID 82 (T): 0.083 0.120 ----- -1.087 0.615 -0.005 RESID 83 (E): 1.975 0.197 ----- -1.028 -0.765 -0.030 RESID 84 (S): 1.094 -0.018 ----- 0.912 ----- 0.466 RESID 85 (K): -1.759 -0.150 ----- 0.507 0.035 -0.149 RESID 86 (S): 1.688 0.011 ----- 0.389 0.055 0.181 RESID 87 (V): 1.748 0.416 ----- 1.708 0.179 0.386 RESID 88 (L): -0.923 0.094 ----- -0.142 0.577 0.666 RESID 89 (K): 1.687 0.018 ----- 0.685 -0.145 0.329 RESID 90 (S): 0.349 -0.004 ----- 0.943 ----- 0.375 RESID 91 (L): -1.285 -0.119 ----- 0.771 0.397 0.656 RESID 92 (T): -2.575 -0.031 ----- 1.094 1.279 0.804 RESID 93 (E): -0.121 ----- ----- -0.193 -0.355 -0.328 RESID 94 (K): 0.336 -0.051 ----- 1.331 -0.078 0.050 RESID 95 (L): -1.719 -0.001 ----- 0.279 -0.136 0.750 RESID 96 (K): -1.052 -0.067 ----- 0.657 0.275 -0.533 RESID 97 (K): -3.294 -0.016 ----- 1.128 0.034 -0.042 RESID 98 (I): -5.003 0.151 ----- 0.238 -0.333 -0.066 RESID 99 (V): -2.924 0.135 ----- 1.105 -0.193 0.478 RESID 100 (E): -1.796 0.013 ----- 0.205 -1.683 -0.294 RESID 101 (L): -2.637 -0.120 ----- -0.742 -0.482 -0.034 RESID 102 (I): 8.101 -0.836 ----- 4.211 ----- -0.187 RESID 103 (P): ----- -0.029 ----- 1.496 1.434 ----- RESID 104 (S): -6.259 0.195 ----- -0.628 0.122 -0.351 RESID 105 (T): 4.437 -0.244 ----- 3.055 -1.335 0.417 RESID 106 (S): 0.847 -0.180 ----- 1.601 0.518 -0.478 RESID 107 (S): -0.597 0.052 ----- -1.279 0.363 -0.046 RESID 108 (A): -1.142 0.070 ----- -0.371 0.928 -0.187 RESID 109 (V): -3.305 0.069 ----- -1.270 ----- -0.076 RESID 110 (P): ----- 0.183 ----- -0.053 0.081 ----- RESID 111 (L): -2.042 0.245 ----- -0.069 1.432 0.253 RESID 112 (I): -1.729 -0.083 ----- 0.245 ----- 0.194 RESID 113 (G): 0.280 ----- ----- 1.098 ----- 0.896 RESID 114 (K): -1.660 0.114 ----- 0.231 ----- 0.309 RESID 115 (Y): -0.089 -0.203 ----- 0.617 ----- 0.722 RESID 116 (M): ----- ----- ----- ----- ----- 0.083 RESID 117 (L): -2.192 -0.146 ----- 1.128 -0.376 0.151 RESID 118 (F): -0.837 0.291 ----- -0.981 ----- 0.181 RESID 119 (T): 1.687 -0.277 ----- 1.640 0.418 0.276 RESID 120 (K): -0.180 -0.085 ----- 1.475 0.255 0.893 RESID 121 (E): -1.806 0.140 ----- 0.088 -1.035 -0.032 RESID 122 (F): 2.099 0.002 ----- 0.673 0.116 0.783 RESID 123 (V): 2.966 -0.339 ----- 2.209 0.526 1.186 RESID 124 (E): -2.280 -0.032 ----- 1.136 -0.453 0.717 RESID 125 (S): -0.675 -0.063 ----- 1.776 0.568 0.662 RESID 126 (S): -0.018 -0.298 ----- 0.727 ----- 0.198 RESID 127 (I): 5.774 -0.391 ----- 2.588 0.055 0.888 RESID 128 (K): -2.150 ----- ----- 1.278 -0.147 0.321 RESID 129 (I): -0.446 0.198 ----- 0.143 -0.175 -0.237 RESID 130 (T): 4.186 -0.100 ----- 3.193 ----- 0.198 RESID 131 (E): -2.265 -0.143 ----- 1.055 ----- 0.510 RESID 132 (E): 0.994 -0.044 ----- 0.970 -1.545 0.420 RESID 133 (V): -1.247 0.119 ----- 1.453 0.957 0.774 RESID 134 (I): 2.369 0.212 ----- 1.454 1.054 0.826 RESID 135 (N): -0.898 0.259 ----- -0.834 0.789 0.097 RESID 136 (T): -1.656 0.032 ----- -1.512 0.598 0.376 RESID 137 (H): -1.877 0.415 ----- -1.498 -0.526 0.507 RESID 138 (H): 0.527 0.915 ----- -1.776 -0.827 0.130 RESID 139 (R): 3.944 0.667 ----- -1.750 0.279 0.743 DATA CS_STAT_INFO N RMS: 2.293 ppm Count: 121 Average Difference: 0.426 +/- 2.263 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 131 Average Difference: -0.066 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 128 Average Difference: -0.305 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 104 Average Difference: 0.016 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 123 Average Difference: -0.247 +/- 0.387 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.338 0.400 RESID 8 (H): CA 55.776 55.776 56.181 -0.405 RESID 8 (H): CB 29.344 29.344 27.909 1.435 RESID 8 (H): H 8.686 8.686 8.155 0.531 RESID 9 (A): N 124.079 124.079 125.218 -1.139 RESID 9 (A): HA 4.387 4.387 4.356 0.031 RESID 9 (A): CA 53.287 53.287 52.878 0.409 RESID 9 (A): CB 19.175 19.175 19.839 -0.664 RESID 9 (A): H 8.457 8.457 7.963 0.494 RESID 10 (M): N 120.430 120.430 119.343 1.087 RESID 10 (M): HA 4.390 4.390 4.260 0.130 RESID 10 (M): CA 57.753 57.753 58.669 -0.916 RESID 10 (M): CB 32.355 32.355 33.440 -1.085 RESID 10 (M): H 8.545 8.545 7.988 0.557 RESID 11 (V): N 119.159 119.159 116.146 3.013 RESID 11 (V): HA 4.016 4.016 4.025 -0.009 RESID 11 (V): CA 65.271 65.271 64.242 1.030 RESID 11 (V): CB 31.611 31.611 31.791 -0.180 RESID 11 (V): H 8.339 8.339 8.178 0.161 RESID 12 (I): N 119.461 119.461 119.068 0.393 RESID 12 (I): HA 3.953 3.953 3.930 0.023 RESID 12 (I): CA 64.334 64.334 63.128 1.206 RESID 12 (I): CB 37.496 37.496 38.664 -1.168 RESID 12 (I): H 7.705 7.705 8.000 -0.295 RESID 13 (D): N 119.460 119.460 120.041 -0.581 RESID 13 (D): HA 4.384 4.384 4.428 -0.044 RESID 13 (D): CA 57.524 57.524 56.593 0.931 RESID 13 (D): CB 39.412 39.412 40.897 -1.484 RESID 13 (D): H 8.172 8.172 7.806 0.366 RESID 14 (H): N 116.421 116.421 117.512 -1.091 RESID 14 (H): HA 4.540 4.540 4.476 0.064 RESID 14 (H): CA 58.748 58.748 59.079 -0.331 RESID 14 (H): CB 28.652 28.652 30.271 -1.619 RESID 14 (H): H 8.138 8.138 7.902 0.236 RESID 15 (I): N 119.970 119.970 119.826 0.144 RESID 15 (I): HA 3.808 3.808 3.703 0.105 RESID 15 (I): CA 65.404 65.404 64.469 0.936 RESID 15 (I): CB 37.787 37.787 37.657 0.130 RESID 15 (I): H 8.224 8.224 7.524 0.700 RESID 16 (L): N 118.635 118.635 122.046 -3.411 RESID 16 (L): HA 3.992 3.992 3.386 0.606 RESID 16 (L): CA 58.786 58.786 59.022 -0.236 RESID 16 (L): H 8.480 8.480 7.609 0.871 RESID 17 (K): N 118.257 118.257 117.527 0.730 RESID 17 (K): HA 4.094 4.094 4.045 0.049 RESID 17 (K): CA 59.882 59.882 59.047 0.835 RESID 17 (K): CB 32.216 32.216 31.877 0.339 RESID 17 (K): H 8.098 8.098 7.921 0.177 RESID 18 (C): N 117.220 117.220 118.819 -1.599 RESID 18 (C): HA 4.329 4.329 4.277 0.052 RESID 18 (C): CA 63.218 63.218 62.856 0.362 RESID 18 (C): CB 26.822 26.822 27.533 -0.711 RESID 18 (C): H 7.899 7.899 7.823 0.076 RESID 19 (V): N 118.929 118.929 119.890 -0.961 RESID 19 (V): HA 3.725 3.725 3.958 -0.233 RESID 19 (V): CA 67.080 67.080 65.305 1.775 RESID 19 (V): CB 32.057 32.057 32.136 -0.079 RESID 19 (V): H 8.352 8.352 7.725 0.627 RESID 20 (F): N 120.244 120.244 119.323 0.921 RESID 20 (F): HA 4.274 4.274 4.347 -0.073 RESID 20 (F): CA 61.626 61.626 59.266 2.360 RESID 20 (F): CB 39.080 39.080 39.204 -0.124 RESID 20 (F): H 8.791 8.791 8.812 -0.021 RESID 21 (D): N 118.761 118.761 120.403 -1.642 RESID 21 (D): HA 4.363 4.363 4.419 -0.056 RESID 21 (D): CA 57.517 57.517 57.342 0.175 RESID 21 (D): CB 40.068 40.068 41.083 -1.015 RESID 21 (D): H 8.705 8.705 7.820 0.885 RESID 22 (K): N 118.200 118.200 119.686 -1.486 RESID 22 (K): HA 4.194 4.194 3.928 0.266 RESID 22 (K): CA 58.593 58.593 59.103 -0.510 RESID 22 (K): CB 32.299 32.299 32.193 0.106 RESID 22 (K): H 7.810 7.810 7.562 0.248 RESID 23 (I): N 118.534 118.534 119.296 -0.762 RESID 23 (I): HA 3.781 3.781 3.610 0.171 RESID 23 (I): CA 65.096 65.096 65.098 -0.002 RESID 23 (I): H 8.351 8.351 7.658 0.693 RESID 24 (C): N 117.155 117.155 115.082 2.073 RESID 24 (C): HA 4.049 4.049 4.251 -0.202 RESID 24 (C): CA 63.499 63.499 62.372 1.127 RESID 24 (C): CB 26.626 26.626 27.374 -0.748 RESID 24 (C): H 8.203 8.203 7.966 0.237 RESID 25 (K): N 119.995 119.995 121.547 -1.552 RESID 25 (K): CA 58.762 58.762 59.217 -0.455 RESID 25 (K): CB 32.385 32.385 32.691 -0.307 RESID 25 (K): H 7.760 7.760 7.637 0.123 RESID 26 (I): N 119.168 119.168 118.466 0.702 RESID 26 (I): HA 3.974 3.974 3.864 0.110 RESID 26 (I): CA 64.106 64.106 62.450 1.656 RESID 26 (I): CB 37.556 37.556 37.821 -0.265 RESID 26 (I): H 8.055 8.055 8.395 -0.340 RESID 27 (G): N 108.257 108.257 106.786 1.471 RESID 27 (G): CA 46.989 46.989 47.188 -0.199 RESID 27 (G): H 8.568 8.568 7.585 0.983 RESID 28 (T): N 112.727 112.727 114.435 -1.708 RESID 28 (T): HA 3.912 3.912 4.285 -0.373 RESID 28 (T): CA 64.717 64.717 63.753 0.964 RESID 28 (T): CB 69.375 69.375 68.674 0.701 RESID 28 (T): H 8.059 8.059 7.383 0.676 RESID 29 (E): N 120.068 120.068 121.224 -1.156 RESID 29 (E): CA 57.604 57.604 59.518 -1.914 RESID 29 (E): CB 29.093 29.093 29.174 -0.080 RESID 29 (E): H 8.113 8.113 7.863 0.250 RESID 30 (S): N 114.882 114.882 114.204 0.678 RESID 30 (S): HA 4.374 4.374 3.976 0.398 RESID 30 (S): CA 60.353 60.353 60.952 -0.599 RESID 30 (S): H 8.060 8.060 7.567 0.493 RESID 31 (V): N 122.098 122.098 121.863 0.235 RESID 31 (V): HA 4.017 4.017 3.812 0.205 RESID 31 (V): CA 64.627 64.627 65.782 -1.155 RESID 31 (V): CB 31.985 31.985 31.438 0.547 RESID 31 (V): H 8.127 8.127 7.699 0.428 RESID 32 (E): N 120.280 120.280 120.017 0.263 RESID 32 (E): HA 4.318 4.318 4.124 0.194 RESID 32 (E): CA 57.887 57.887 59.219 -1.332 RESID 32 (E): CB 28.653 28.653 29.190 -0.537 RESID 32 (E): H 8.243 8.243 7.549 0.694 RESID 33 (A): N 121.715 121.715 121.608 0.107 RESID 33 (A): HA 4.189 4.189 3.938 0.251 RESID 33 (A): CA 54.724 54.724 54.585 0.139 RESID 33 (A): CB 18.728 18.728 17.646 1.082 RESID 33 (A): H 8.218 8.218 7.379 0.839 RESID 34 (G): N 104.656 104.656 105.527 -0.871 RESID 34 (G): CA 47.074 47.074 46.706 0.368 RESID 34 (G): H 8.308 8.308 7.726 0.582 RESID 35 (R): N 119.958 119.958 120.108 -0.150 RESID 35 (R): HA 4.276 4.276 4.341 -0.065 RESID 35 (R): CA 58.025 58.025 56.430 1.595 RESID 35 (R): CB 30.289 30.289 29.506 0.783 RESID 35 (R): H 7.975 7.975 7.594 0.381 RESID 36 (L): N 118.931 118.931 121.329 -2.398 RESID 36 (L): HA 4.224 4.224 4.189 0.035 RESID 36 (L): CA 57.803 57.803 57.399 0.404 RESID 36 (L): CB 42.193 42.193 41.286 0.907 RESID 36 (L): H 7.958 7.958 8.320 -0.362 RESID 37 (I): N 118.087 118.087 119.761 -1.674 RESID 37 (I): HA 3.931 3.931 3.746 0.185 RESID 37 (I): CA 63.859 63.859 63.642 0.217 RESID 37 (I): CB 38.039 38.039 37.657 0.382 RESID 37 (I): H 7.904 7.904 8.103 -0.199 RESID 38 (E): N 120.989 120.989 119.844 1.145 RESID 38 (E): HA 4.231 4.231 3.966 0.265 RESID 38 (E): CA 58.445 58.445 59.726 -1.281 RESID 38 (E): CB 29.011 29.011 29.422 -0.411 RESID 38 (E): H 8.041 8.041 7.566 0.475 RESID 39 (L): N 120.111 120.111 119.207 0.904 RESID 39 (L): HA 4.271 4.271 4.085 0.186 RESID 39 (L): CA 57.411 57.411 57.438 -0.027 RESID 39 (L): CB 42.295 42.295 41.395 0.900 RESID 39 (L): H 8.173 8.173 7.728 0.445 RESID 40 (S): N 113.806 113.806 112.639 1.167 RESID 40 (S): HA 4.312 4.312 4.185 0.127 RESID 40 (S): CA 60.406 60.406 60.922 -0.516 RESID 40 (S): CB 63.646 63.646 63.173 0.472 RESID 40 (S): H 8.031 8.031 7.590 0.441 RESID 41 (Q): N 120.139 120.139 118.171 1.968 RESID 41 (Q): HA 4.396 4.396 4.315 0.081 RESID 41 (Q): CA 56.601 56.601 57.098 -0.497 RESID 41 (Q): CB 29.385 29.385 29.683 -0.298 RESID 41 (Q): H 7.956 7.956 7.727 0.229 RESID 42 (E): N 119.728 119.728 116.353 3.375 RESID 42 (E): HA 4.373 4.373 4.316 0.057 RESID 42 (E): CA 57.089 57.089 56.863 0.226 RESID 42 (E): CB 29.355 29.355 31.284 -1.929 RESID 42 (E): H 8.114 8.114 8.531 -0.417 RESID 43 (G): N 108.655 108.655 108.713 -0.058 RESID 43 (G): CA 45.623 45.623 45.451 0.172 RESID 43 (G): H 8.325 8.325 8.220 0.105 RESID 44 (G): N 107.872 107.872 108.189 -0.317 RESID 44 (G): CA 45.487 45.487 44.885 0.602 RESID 44 (G): H 8.105 8.105 7.761 0.344 RESID 48 (G): CA 45.395 45.395 43.549 1.846 RESID 49 (P): HA 4.469 4.469 4.499 -0.030 RESID 49 (P): CA 65.430 65.430 64.466 0.964 RESID 49 (P): CB 32.321 32.321 31.971 0.350 RESID 50 (L): N 116.864 116.864 118.558 -1.694 RESID 50 (L): HA 4.202 4.202 4.205 -0.003 RESID 50 (L): CA 57.549 57.549 57.683 -0.134 RESID 50 (L): CB 41.699 41.699 41.544 0.155 RESID 50 (L): H 8.336 8.336 8.052 0.284 RESID 51 (Y): N 118.433 118.433 120.507 -2.074 RESID 51 (Y): HA 4.165 4.165 4.130 0.035 RESID 51 (Y): CA 61.034 61.034 61.063 -0.029 RESID 51 (Y): CB 38.484 38.484 38.428 0.056 RESID 51 (Y): H 7.765 7.765 7.756 0.009 RESID 52 (F): N 117.945 117.945 120.058 -2.113 RESID 52 (F): HA 4.260 4.260 3.804 0.456 RESID 52 (F): CA 61.251 61.251 61.375 -0.124 RESID 52 (F): CB 39.319 39.319 39.245 0.074 RESID 52 (F): H 7.873 7.873 7.810 0.063 RESID 53 (V): N 117.468 117.468 118.393 -0.925 RESID 53 (V): HA 3.652 3.652 3.377 0.276 RESID 53 (V): CA 66.298 66.298 65.925 0.373 RESID 53 (V): CB 31.810 31.810 31.332 0.478 RESID 53 (V): H 7.864 7.864 7.596 0.268 RESID 54 (V): N 116.929 116.929 121.065 -4.136 RESID 54 (V): HA 3.702 3.702 3.638 0.064 RESID 54 (V): CA 66.067 66.067 66.434 -0.367 RESID 54 (V): CB 31.801 31.801 31.559 0.242 RESID 54 (V): H 7.958 7.958 8.117 -0.159 RESID 55 (N): N 115.543 115.543 116.326 -0.783 RESID 55 (N): HA 4.630 4.630 4.643 -0.013 RESID 55 (N): CA 55.460 55.460 55.015 0.445 RESID 55 (N): CB 39.929 39.929 39.197 0.732 RESID 55 (N): H 7.823 7.823 7.869 -0.046 RESID 56 (V): N 116.125 116.125 119.828 -3.703 RESID 56 (V): HA 4.097 4.097 3.743 0.354 RESID 56 (V): CA 64.139 64.139 65.091 -0.952 RESID 56 (V): CB 32.003 32.003 31.946 0.057 RESID 56 (V): H 7.664 7.664 7.306 0.358 RESID 57 (I): N 116.872 116.872 118.687 -1.815 RESID 57 (I): HA 4.009 4.009 3.793 0.216 RESID 57 (I): CA 63.550 63.550 62.787 0.763 RESID 57 (I): CB 37.763 37.763 36.654 1.109 RESID 57 (I): H 7.587 7.587 7.929 -0.342 RESID 58 (E): N 118.190 118.190 120.638 -2.448 RESID 58 (E): HA 4.199 4.199 4.078 0.121 RESID 58 (E): CA 60.305 60.305 61.803 -1.498 RESID 58 (E): H 8.114 8.114 7.724 0.390 RESID 59 (P): HA 4.509 4.509 4.353 0.156 RESID 59 (P): CA 65.562 65.562 64.988 0.574 RESID 59 (P): CB 31.466 31.466 31.285 0.181 RESID 60 (C): N 115.035 115.035 118.245 -3.210 RESID 60 (C): HA 4.268 4.268 4.166 0.102 RESID 60 (C): CA 62.113 62.113 61.786 0.327 RESID 60 (C): CB 26.990 26.990 26.914 0.076 RESID 60 (C): H 7.913 7.913 7.594 0.319 RESID 61 (K): N 121.184 121.184 120.405 0.779 RESID 61 (K): HA 4.272 4.272 3.877 0.395 RESID 61 (K): CA 59.089 59.089 60.073 -0.984 RESID 61 (K): CB 32.428 32.428 32.152 0.276 RESID 61 (K): H 8.197 8.197 8.003 0.194 RESID 62 (K): N 118.253 118.253 116.946 1.307 RESID 62 (K): CA 57.844 57.844 59.258 -1.414 RESID 62 (K): CB 32.090 32.090 32.437 -0.347 RESID 62 (K): H 7.982 7.982 8.109 -0.127 RESID 63 (F): N 118.763 118.763 116.049 2.714 RESID 63 (F): HA 4.255 4.255 4.490 -0.235 RESID 63 (F): CA 60.534 60.534 59.191 1.343 RESID 63 (F): CB 39.150 39.150 39.725 -0.575 RESID 63 (F): H 8.155 8.155 7.464 0.691 RESID 64 (S): N 114.881 114.881 117.374 -2.493 RESID 64 (S): HA 4.268 4.268 3.908 0.360 RESID 64 (S): CA 61.588 61.588 61.879 -0.291 RESID 64 (S): CB 63.175 63.175 62.885 0.290 RESID 64 (S): H 8.218 8.218 8.019 0.199 RESID 65 (E): N 120.937 120.937 120.807 0.130 RESID 65 (E): HA 4.284 4.284 4.092 0.192 RESID 65 (E): CA 58.211 58.211 58.730 -0.520 RESID 65 (E): CB 28.962 28.962 29.394 -0.432 RESID 65 (E): H 8.067 8.067 7.787 0.280 RESID 66 (L): N 118.904 118.904 119.056 -0.152 RESID 66 (L): HA 4.263 4.263 4.078 0.185 RESID 66 (L): CA 57.222 57.222 57.031 0.191 RESID 66 (L): CB 42.325 42.325 41.597 0.728 RESID 66 (L): H 8.003 8.003 7.734 0.269 RESID 67 (T): N 108.190 108.190 113.440 -5.250 RESID 67 (T): HA 4.043 4.043 3.986 0.057 RESID 67 (T): CA 64.579 64.579 66.347 -1.768 RESID 67 (T): CB 69.410 69.410 67.912 1.498 RESID 67 (T): H 7.783 7.783 7.295 0.488 RESID 68 (G): N 108.141 108.141 107.362 0.779 RESID 68 (G): CA 46.244 46.244 45.403 0.841 RESID 68 (G): H 7.964 7.964 7.541 0.423 RESID 69 (L): N 120.124 120.124 121.074 -0.950 RESID 69 (L): HA 4.352 4.352 4.611 -0.259 RESID 69 (L): CA 56.486 56.486 55.936 0.550 RESID 69 (L): CB 42.374 42.374 42.577 -0.203 RESID 69 (L): H 7.749 7.749 7.540 0.209 RESID 70 (V): N 115.546 115.546 117.937 -2.391 RESID 70 (V): HA 3.935 3.935 3.942 -0.007 RESID 70 (V): CA 63.630 63.630 65.043 -1.413 RESID 70 (V): CB 32.264 32.264 32.285 -0.021 RESID 70 (V): H 7.607 7.607 7.606 0.001 RESID 71 (F): N 119.035 119.035 116.607 2.428 RESID 71 (F): HA 4.558 4.558 4.442 0.116 RESID 71 (F): CA 58.547 58.547 58.570 -0.023 RESID 71 (F): CB 39.300 39.300 39.276 0.024 RESID 71 (F): H 7.618 7.618 8.147 -0.529 RESID 72 (Y): N 118.365 118.365 117.990 0.375 RESID 72 (Y): HA 4.579 4.579 4.636 -0.057 RESID 72 (Y): CA 58.097 58.097 58.896 -0.799 RESID 72 (Y): CB 39.244 39.244 41.168 -1.924 RESID 72 (Y): H 7.740 7.740 7.588 0.152 RESID 73 (L): N 121.184 121.184 122.886 -1.702 RESID 73 (L): HA 4.575 4.575 4.863 -0.288 RESID 73 (L): CA 53.549 53.549 51.514 2.035 RESID 73 (L): CB 42.081 42.081 43.193 -1.111 RESID 73 (L): H 7.713 7.713 8.065 -0.352 RESID 74 (P): HA 4.638 4.638 4.585 0.053 RESID 74 (P): CA 63.204 63.204 62.929 0.274 RESID 74 (P): CB 31.681 31.681 32.294 -0.613 RESID 75 (T): N 113.231 113.231 115.405 -2.174 RESID 75 (T): HA 4.339 4.339 4.466 -0.127 RESID 75 (T): CA 62.684 62.684 62.673 0.011 RESID 75 (T): H 8.217 8.217 8.222 -0.005 RESID 76 (D): N 120.892 120.892 118.342 2.550 RESID 76 (D): HA 4.790 4.790 4.631 0.159 RESID 76 (D): CA 54.239 54.239 53.346 0.893 RESID 76 (D): CB 40.315 40.315 41.972 -1.657 RESID 76 (D): H 8.406 8.406 7.620 0.786 RESID 77 (S): N 115.861 115.861 114.702 1.159 RESID 77 (S): HA 4.345 4.345 4.252 0.093 RESID 77 (S): CA 60.528 60.528 59.445 1.083 RESID 77 (S): CB 63.812 63.812 63.554 0.258 RESID 77 (S): H 8.238 8.238 8.513 -0.275 RESID 78 (G): N 110.440 110.440 106.470 3.970 RESID 78 (G): CA 46.653 46.653 45.227 1.427 RESID 78 (G): H 8.570 8.570 7.613 0.957 RESID 79 (E): N 121.242 121.242 122.045 -0.803 RESID 79 (E): HA 4.320 4.320 4.177 0.143 RESID 79 (E): CA 58.018 58.018 59.443 -1.425 RESID 79 (E): CB 29.082 29.082 29.602 -0.520 RESID 79 (E): H 8.237 8.237 8.489 -0.252 RESID 80 (K): N 119.708 119.708 118.627 1.081 RESID 80 (K): HA 4.319 4.319 4.250 0.069 RESID 80 (K): CA 57.881 57.881 58.195 -0.314 RESID 80 (K): CB 32.746 32.746 31.849 0.897 RESID 80 (K): H 8.252 8.252 8.521 -0.269 RESID 81 (M): N 119.849 119.849 117.738 2.111 RESID 81 (M): HA 4.367 4.367 4.441 -0.074 RESID 81 (M): CA 57.845 57.845 58.709 -0.864 RESID 81 (M): CB 32.658 32.658 32.563 0.095 RESID 81 (M): H 8.419 8.419 7.686 0.733 RESID 82 (T): N 114.947 114.947 114.373 0.574 RESID 82 (T): HA 4.132 4.132 3.968 0.164 RESID 82 (T): CA 65.377 65.377 66.377 -1.000 RESID 82 (T): CB 69.035 69.035 68.578 0.457 RESID 82 (T): H 8.115 8.115 8.234 -0.119 RESID 83 (E): N 121.416 121.416 118.756 2.660 RESID 83 (E): HA 4.373 4.373 4.366 0.007 RESID 83 (E): CA 58.064 58.064 58.123 -0.059 RESID 83 (E): CB 28.942 28.942 29.582 -0.640 RESID 83 (E): H 8.336 8.336 7.810 0.526 RESID 84 (S): N 115.783 115.783 115.353 0.430 RESID 84 (S): HA 4.278 4.278 4.550 -0.272 RESID 84 (S): CA 61.685 61.685 60.733 0.952 RESID 84 (S): H 8.191 8.191 8.064 0.127 RESID 85 (K): N 121.318 121.318 122.086 -0.768 RESID 85 (K): HA 4.085 4.085 4.105 -0.020 RESID 85 (K): CA 59.788 59.788 59.027 0.761 RESID 85 (K): CB 32.430 32.430 32.636 -0.206 RESID 85 (K): H 8.113 8.113 7.819 0.294 RESID 86 (S): N 115.042 115.042 115.203 -0.161 RESID 86 (S): HA 4.389 4.389 4.273 0.116 RESID 86 (S): CA 61.437 61.437 61.616 -0.179 RESID 86 (S): CB 63.116 63.116 62.636 0.480 RESID 86 (S): H 8.066 8.066 7.743 0.323 RESID 87 (V): N 122.920 122.920 121.677 1.243 RESID 87 (V): HA 4.380 4.380 3.849 0.531 RESID 87 (V): CA 66.123 66.123 65.803 0.320 RESID 87 (V): CB 31.379 31.379 31.713 -0.334 RESID 87 (V): H 8.103 8.103 7.742 0.361 RESID 88 (L): N 119.501 119.501 118.775 0.726 RESID 88 (L): HA 4.122 4.122 4.005 0.117 RESID 88 (L): CA 57.906 57.906 57.070 0.836 RESID 88 (L): CB 41.944 41.944 41.331 0.613 RESID 88 (L): H 8.146 8.146 7.451 0.695 RESID 89 (K): N 120.285 120.285 119.027 1.258 RESID 89 (K): HA 4.095 4.095 4.006 0.089 RESID 89 (K): CA 59.887 59.887 59.897 -0.010 RESID 89 (K): CB 32.226 32.226 32.450 -0.223 RESID 89 (K): H 8.245 8.245 8.337 -0.092 RESID 90 (S): N 115.131 115.131 113.823 1.308 RESID 90 (S): HA 4.362 4.362 4.323 0.039 RESID 90 (S): CA 61.815 61.815 60.288 1.528 RESID 90 (S): H 8.037 8.037 7.702 0.335 RESID 91 (L): N 120.855 120.855 121.689 -0.834 RESID 91 (L): HA 4.148 4.148 4.248 -0.100 RESID 91 (L): CA 58.413 58.413 57.324 1.089 RESID 91 (L): CB 42.175 42.175 41.741 0.434 RESID 91 (L): H 8.445 8.445 7.272 1.173 RESID 92 (T): N 112.933 112.933 115.077 -2.144 RESID 92 (T): HA 3.904 3.904 3.864 0.040 RESID 92 (T): CA 67.390 67.390 66.996 0.394 RESID 92 (T): CB 69.367 69.367 68.612 0.755 RESID 92 (T): H 8.383 8.383 7.829 0.554 RESID 93 (E): N 120.387 120.387 119.999 0.388 RESID 93 (E): CA 59.487 59.487 59.397 0.090 RESID 93 (E): CB 29.145 29.145 29.500 -0.355 RESID 93 (E): H 7.971 7.971 8.113 -0.142 RESID 94 (K): N 118.470 118.470 117.463 1.007 RESID 94 (K): HA 4.166 4.166 4.218 -0.052 RESID 94 (K): CA 59.046 59.046 57.963 1.083 RESID 94 (K): CB 32.347 32.347 32.513 -0.166 RESID 94 (K): H 7.804 7.804 7.799 0.005 RESID 95 (L): N 118.397 118.397 120.580 -2.183 RESID 95 (L): HA 4.159 4.159 4.337 -0.178 RESID 95 (L): CA 57.877 57.877 56.405 1.472 RESID 95 (L): CB 41.949 41.949 42.083 -0.133 RESID 95 (L): H 8.256 8.256 7.284 0.972 RESID 96 (K): N 117.747 117.747 120.005 -2.258 RESID 96 (K): HA 3.940 3.940 3.989 -0.049 RESID 96 (K): CA 60.282 60.282 59.876 0.406 RESID 96 (K): CB 32.349 32.349 32.073 0.276 RESID 96 (K): H 8.105 8.105 8.215 -0.110 RESID 97 (K): N 116.451 116.451 119.558 -3.107 RESID 97 (K): HA 4.167 4.167 4.163 0.004 RESID 97 (K): CA 58.543 58.543 57.712 0.830 RESID 97 (K): CB 32.151 32.151 31.935 0.216 RESID 97 (K): H 7.520 7.520 7.696 -0.176 RESID 98 (I): N 117.587 117.587 122.566 -4.979 RESID 98 (I): HA 3.930 3.930 3.822 0.108 RESID 98 (I): CA 64.299 64.299 64.025 0.274 RESID 98 (I): CB 37.749 37.749 38.132 -0.383 RESID 98 (I): H 7.782 7.782 7.709 0.073 RESID 99 (V): N 116.989 116.989 120.384 -3.395 RESID 99 (V): HA 3.825 3.825 3.659 0.166 RESID 99 (V): CA 65.963 65.963 65.071 0.892 RESID 99 (V): CB 31.482 31.482 31.765 -0.283 RESID 99 (V): H 7.917 7.917 7.507 0.410 RESID 100 (E): N 116.782 116.782 119.120 -2.338 RESID 100 (E): HA 4.213 4.213 4.228 -0.015 RESID 100 (E): CA 57.974 57.974 57.922 0.052 RESID 100 (E): CB 28.923 28.923 30.368 -1.445 RESID 100 (E): H 7.702 7.702 8.213 -0.511 RESID 101 (L): N 118.218 118.218 119.237 -1.019 RESID 101 (L): HA 4.155 4.155 4.449 -0.294 RESID 101 (L): CA 55.736 55.736 56.243 -0.507 RESID 101 (L): CB 43.039 43.039 44.533 -1.494 RESID 101 (L): H 7.751 7.751 7.799 -0.048 RESID 102 (I): N 119.412 119.412 118.206 1.206 RESID 102 (I): HA 3.727 3.727 4.632 -0.905 RESID 102 (I): CA 61.809 61.809 56.989 4.820 RESID 102 (I): H 7.559 7.559 7.847 -0.288 RESID 103 (P): HA 4.587 4.587 4.670 -0.083 RESID 103 (P): CA 64.289 64.289 62.631 1.658 RESID 103 (P): CB 31.886 31.886 33.071 -1.185 RESID 104 (S): N 112.794 112.794 112.377 0.417 RESID 104 (S): HA 4.571 4.571 4.860 -0.289 RESID 104 (S): CA 59.286 59.286 56.792 2.494 RESID 104 (S): CB 63.849 63.849 65.445 -1.596 RESID 104 (S): H 8.100 8.100 8.076 0.024 RESID 105 (T): N 114.655 114.655 111.344 3.311 RESID 105 (T): HA 4.318 4.318 4.521 -0.203 RESID 105 (T): CA 64.056 64.056 60.762 3.294 RESID 105 (T): CB 69.861 69.861 70.212 -0.351 RESID 105 (T): H 8.186 8.186 8.350 -0.164 RESID 106 (S): N 116.165 116.165 114.748 1.417 RESID 106 (S): HA 4.344 4.344 4.477 -0.133 RESID 106 (S): CA 60.864 60.864 60.003 0.861 RESID 106 (S): CB 63.462 63.462 63.047 0.415 RESID 106 (S): H 8.200 8.200 8.696 -0.496 RESID 107 (S): N 116.732 116.732 117.034 -0.302 RESID 107 (S): HA 4.413 4.413 4.563 -0.150 RESID 107 (S): CA 60.051 60.051 59.381 0.670 RESID 107 (S): CB 63.921 63.921 63.923 -0.002 RESID 107 (S): H 8.114 8.114 7.574 0.540 RESID 108 (A): N 122.523 122.523 124.420 -1.897 RESID 108 (A): HA 4.434 4.434 4.366 0.068 RESID 108 (A): CA 53.482 53.482 54.293 -0.811 RESID 108 (A): CB 19.331 19.331 18.326 1.005 RESID 108 (A): H 8.022 8.022 7.976 0.046 RESID 109 (V): N 117.146 117.146 121.295 -4.149 RESID 109 (V): HA 3.788 3.788 3.886 -0.098 RESID 109 (V): CA 66.835 66.835 67.808 -0.973 RESID 109 (V): H 7.829 7.829 7.573 0.256 RESID 110 (P): HA 4.480 4.480 4.325 0.155 RESID 110 (P): CA 65.445 65.445 65.414 0.031 RESID 110 (P): CB 31.379 31.379 31.325 0.054 RESID 111 (L): N 117.393 117.393 119.842 -2.449 RESID 111 (L): HA 4.213 4.213 3.972 0.241 RESID 111 (L): CA 57.782 57.782 57.934 -0.152 RESID 111 (L): CB 42.448 42.448 42.203 0.245 RESID 111 (L): H 7.538 7.538 7.123 0.415 RESID 112 (I): N 117.001 117.001 119.282 -2.281 RESID 112 (I): HA 4.001 4.001 4.060 -0.059 RESID 112 (I): CA 64.626 64.626 62.684 1.942 RESID 112 (I): H 8.118 8.118 8.514 -0.396 RESID 113 (G): N 106.840 106.840 106.540 0.300 RESID 113 (G): CA 47.772 47.772 47.090 0.682 RESID 113 (G): H 8.409 8.409 8.179 0.230 RESID 114 (K): N 120.736 120.736 121.961 -1.225 RESID 114 (K): HA 4.120 4.120 4.170 -0.050 RESID 114 (K): CA 59.138 59.138 58.520 0.618 RESID 114 (K): H 7.847 7.847 7.356 0.491 RESID 115 (Y): N 117.055 117.055 119.653 -2.598 RESID 115 (Y): HA 4.272 4.272 4.142 0.130 RESID 115 (Y): CA 60.430 60.430 61.263 -0.833 RESID 115 (Y): H 7.891 7.891 7.431 0.460 RESID 116 (M): H 8.170 8.170 8.112 0.058 RESID 117 (L): N 117.768 117.768 119.317 -1.549 RESID 117 (L): HA 3.909 3.909 4.049 -0.140 RESID 117 (L): CA 58.594 58.594 57.649 0.945 RESID 117 (L): CB 41.336 41.336 41.795 -0.459 RESID 117 (L): H 7.781 7.781 7.663 0.118 RESID 118 (F): N 118.204 118.204 119.747 -1.543 RESID 118 (F): HA 4.428 4.428 4.003 0.425 RESID 118 (F): CA 60.735 60.735 62.728 -1.993 RESID 118 (F): H 8.024 8.024 8.400 -0.376 RESID 119 (T): N 114.941 114.941 114.404 0.537 RESID 119 (T): HA 3.972 3.972 4.042 -0.070 RESID 119 (T): CA 67.518 67.518 66.866 0.652 RESID 119 (T): CB 69.194 69.194 68.552 0.642 RESID 119 (T): H 8.171 8.171 7.970 0.201 RESID 120 (K): N 121.758 121.758 120.975 0.783 RESID 120 (K): HA 3.980 3.980 3.997 -0.017 RESID 120 (K): CA 60.810 60.810 59.373 1.438 RESID 120 (K): CB 32.515 32.515 32.429 0.086 RESID 120 (K): H 8.359 8.359 7.509 0.850 RESID 121 (E): N 117.504 117.504 117.019 0.485 RESID 121 (E): HA 4.214 4.214 4.146 0.068 RESID 121 (E): CA 59.240 59.240 58.501 0.739 RESID 121 (E): CB 28.383 28.383 29.847 -1.464 RESID 121 (E): H 8.222 8.222 7.940 0.282 RESID 122 (F): N 121.586 121.586 120.410 1.176 RESID 122 (F): HA 4.294 4.294 4.403 -0.109 RESID 122 (F): CA 61.574 61.574 60.683 0.891 RESID 122 (F): CB 39.359 39.359 39.642 -0.283 RESID 122 (F): H 8.562 8.562 7.879 0.683 RESID 123 (V): N 121.558 121.558 118.960 2.598 RESID 123 (V): HA 3.516 3.516 3.801 -0.285 RESID 123 (V): CA 67.608 67.608 65.209 2.399 RESID 123 (V): CB 31.461 31.461 30.490 0.971 RESID 123 (V): H 8.784 8.784 7.795 0.989 RESID 124 (E): N 118.314 118.314 119.472 -1.158 RESID 124 (E): HA 4.042 4.042 4.085 -0.043 RESID 124 (E): CA 60.207 60.207 59.070 1.137 RESID 124 (E): CB 28.425 28.425 28.850 -0.425 RESID 124 (E): H 8.564 8.564 7.738 0.826 RESID 125 (S): N 114.779 114.779 115.638 -0.859 RESID 125 (S): HA 4.265 4.265 4.099 0.166 RESID 125 (S): CA 62.342 62.342 61.134 1.208 RESID 125 (S): CB 63.162 63.162 62.686 0.476 RESID 125 (S): H 8.348 8.348 8.187 0.161 RESID 126 (S): N 118.464 118.464 117.310 1.154 RESID 126 (S): HA 4.069 4.069 4.374 -0.305 RESID 126 (S): CA 62.846 62.846 62.523 0.323 RESID 126 (S): H 8.144 8.144 7.727 0.417 RESID 127 (I): N 124.705 124.705 121.638 3.067 RESID 127 (I): HA 3.681 3.681 4.107 -0.426 RESID 127 (I): CA 65.641 65.641 63.278 2.363 RESID 127 (I): CB 38.034 38.034 38.225 -0.191 RESID 127 (I): H 8.280 8.280 7.711 0.569 RESID 128 (K): N 119.907 119.907 121.269 -1.362 RESID 128 (K): CA 59.885 59.885 59.865 0.020 RESID 128 (K): CB 32.248 32.248 32.263 -0.015 RESID 128 (K): H 7.741 7.741 7.804 -0.063 RESID 129 (I): N 118.807 118.807 117.696 1.111 RESID 129 (I): HA 4.107 4.107 3.749 0.358 RESID 129 (I): CA 64.392 64.392 65.065 -0.673 RESID 129 (I): CB 38.050 38.050 38.205 -0.155 RESID 129 (I): H 8.215 8.215 8.045 0.170 RESID 130 (T): N 117.328 117.328 113.601 3.727 RESID 130 (T): HA 3.921 3.921 3.924 -0.003 RESID 130 (T): CA 68.210 68.210 65.483 2.727 RESID 130 (T): H 7.988 7.988 7.733 0.255 RESID 131 (E): N 118.968 118.968 121.818 -2.850 RESID 131 (E): HA 3.978 3.978 4.075 -0.097 RESID 131 (E): CA 59.600 59.600 58.629 0.971 RESID 131 (E): H 8.439 8.439 8.024 0.415 RESID 132 (E): N 118.712 118.712 118.460 0.252 RESID 132 (E): HA 4.226 4.226 4.310 -0.084 RESID 132 (E): CA 59.267 59.267 58.425 0.842 RESID 132 (E): CB 28.619 28.619 30.141 -1.522 RESID 132 (E): H 7.987 7.987 7.901 0.086 RESID 133 (V): N 120.060 120.060 120.542 -0.482 RESID 133 (V): HA 3.867 3.867 3.792 0.075 RESID 133 (V): CA 66.330 66.330 65.634 0.696 RESID 133 (V): CB 32.156 32.156 31.968 0.188 RESID 133 (V): H 8.341 8.341 7.556 0.785 RESID 134 (I): N 119.699 119.699 115.789 3.910 RESID 134 (I): HA 3.860 3.860 4.022 -0.162 RESID 134 (I): CA 65.184 65.184 63.218 1.966 RESID 134 (I): CB 37.902 37.902 37.388 0.514 RESID 134 (I): H 8.331 8.331 7.475 0.856 RESID 135 (N): N 117.396 117.396 117.851 -0.455 RESID 135 (N): HA 4.675 4.675 4.460 0.215 RESID 135 (N): CA 55.505 55.505 56.242 -0.737 RESID 135 (N): CB 39.127 39.127 38.335 0.792 RESID 135 (N): H 8.318 8.318 8.150 0.168 RESID 136 (T): N 111.419 111.419 113.304 -1.885 RESID 136 (T): HA 4.308 4.308 4.379 -0.071 RESID 136 (T): CA 63.872 63.872 65.945 -2.073 RESID 136 (T): CB 69.779 69.779 69.400 0.379 RESID 136 (T): H 8.006 8.006 7.848 0.158 RESID 137 (H): N 118.612 118.612 120.208 -1.596 RESID 137 (H): HA 4.703 4.703 4.384 0.319 RESID 137 (H): CA 56.460 56.460 58.521 -2.061 RESID 137 (H): CB 28.712 28.712 30.071 -1.359 RESID 137 (H): H 8.013 8.013 7.778 0.235 RESID 138 (H): N 118.709 118.709 117.101 1.608 RESID 138 (H): HA 4.826 4.826 4.564 0.262 RESID 138 (H): CA 55.514 55.514 57.761 -2.247 RESID 138 (H): CB 29.246 29.246 30.890 -1.644 RESID 138 (H): H 8.169 8.169 8.318 -0.149 RESID 139 (R): N 123.025 123.025 119.923 3.102 RESID 139 (R): HA 4.566 4.566 4.022 0.544 RESID 139 (R): CA 56.394 56.394 58.441 -2.047 RESID 139 (R): CB 31.021 31.021 30.782 0.239 RESID 139 (R): H 8.419 8.419 7.929 0.490 N HA C CA CB H RESID 9 (A): -1.139 0.031 ----- 0.409 -0.664 0.494 RESID 10 (M): 1.087 0.130 ----- -0.916 -1.085 0.557 RESID 11 (V): 3.013 -0.009 ----- 1.030 -0.180 0.161 RESID 12 (I): 0.393 0.023 ----- 1.206 -1.168 -0.295 RESID 13 (D): -0.581 -0.044 ----- 0.931 -1.484 0.366 RESID 14 (H): -1.091 0.064 ----- -0.331 -1.619 0.236 RESID 15 (I): 0.144 0.105 ----- 0.936 0.130 0.700 RESID 16 (L): -3.411 0.606 ----- -0.236 ----- 0.871 RESID 17 (K): 0.730 0.049 ----- 0.835 0.339 0.177 RESID 18 (C): -1.599 0.052 ----- 0.362 -0.711 0.076 RESID 19 (V): -0.961 -0.233 ----- 1.775 -0.079 0.627 RESID 20 (F): 0.921 -0.073 ----- 2.360 -0.124 -0.021 RESID 21 (D): -1.642 -0.056 ----- 0.175 -1.015 0.885 RESID 22 (K): -1.486 0.266 ----- -0.510 0.106 0.248 RESID 23 (I): -0.762 0.171 ----- -0.002 ----- 0.693 RESID 24 (C): 2.073 -0.202 ----- 1.127 -0.748 0.237 RESID 25 (K): -1.552 ----- ----- -0.455 -0.307 0.123 RESID 26 (I): 0.702 0.110 ----- 1.656 -0.265 -0.340 RESID 27 (G): 1.471 ----- ----- -0.199 ----- 0.983 RESID 28 (T): -1.708 -0.373 ----- 0.964 0.701 0.676 RESID 29 (E): -1.156 ----- ----- -1.914 -0.080 0.250 RESID 30 (S): 0.678 0.398 ----- -0.599 ----- 0.493 RESID 31 (V): 0.235 0.205 ----- -1.155 0.547 0.428 RESID 32 (E): 0.263 0.194 ----- -1.332 -0.537 0.694 RESID 33 (A): 0.107 0.251 ----- 0.139 1.082 0.839 RESID 34 (G): -0.871 ----- ----- 0.368 ----- 0.582 RESID 35 (R): -0.150 -0.065 ----- 1.595 0.783 0.381 RESID 36 (L): -2.398 0.035 ----- 0.404 0.907 -0.362 RESID 37 (I): -1.674 0.185 ----- 0.217 0.382 -0.199 RESID 38 (E): 1.145 0.265 ----- -1.281 -0.411 0.475 RESID 39 (L): 0.904 0.186 ----- -0.027 0.900 0.445 RESID 40 (S): 1.167 0.127 ----- -0.516 0.472 0.441 RESID 41 (Q): 1.968 0.081 ----- -0.497 -0.298 0.229 RESID 42 (E): 3.375 0.057 ----- 0.226 -1.929 -0.417 RESID 43 (G): -0.058 ----- ----- 0.172 ----- 0.105 RESID 44 (G): -0.317 ----- ----- 0.602 ----- 0.344 RESID 48 (G): ----- ----- ----- 1.846 ----- ----- RESID 49 (P): ----- -0.030 ----- 0.964 0.350 ----- RESID 50 (L): -1.694 -0.003 ----- -0.134 0.155 0.284 RESID 51 (Y): -2.074 0.035 ----- -0.029 0.056 0.009 RESID 52 (F): -2.113 0.456 ----- -0.124 0.074 0.063 RESID 53 (V): -0.925 0.276 ----- 0.373 0.478 0.268 RESID 54 (V): -4.136 0.064 ----- -0.367 0.242 -0.159 RESID 55 (N): -0.783 -0.013 ----- 0.445 0.732 -0.046 RESID 56 (V): -3.703 0.354 ----- -0.952 0.057 0.358 RESID 57 (I): -1.815 0.216 ----- 0.763 1.109 -0.342 RESID 58 (E): -2.448 0.121 ----- -1.498 ----- 0.390 RESID 59 (P): ----- 0.156 ----- 0.574 0.181 ----- RESID 60 (C): -3.210 0.102 ----- 0.327 0.076 0.319 RESID 61 (K): 0.779 0.395 ----- -0.984 0.276 0.194 RESID 62 (K): 1.307 ----- ----- -1.414 -0.347 -0.127 RESID 63 (F): 2.714 -0.235 ----- 1.343 -0.575 0.691 RESID 64 (S): -2.493 0.360 ----- -0.291 0.290 0.199 RESID 65 (E): 0.130 0.192 ----- -0.520 -0.432 0.280 RESID 66 (L): -0.152 0.185 ----- 0.191 0.728 0.269 RESID 67 (T): -5.250 0.057 ----- -1.768 1.498 0.488 RESID 68 (G): 0.779 ----- ----- 0.841 ----- 0.423 RESID 69 (L): -0.950 -0.259 ----- 0.550 -0.203 0.209 RESID 70 (V): -2.391 -0.007 ----- -1.413 -0.021 0.001 RESID 71 (F): 2.428 0.116 ----- -0.023 0.024 -0.529 RESID 72 (Y): 0.375 -0.057 ----- -0.799 -1.924 0.152 RESID 73 (L): -1.702 -0.288 ----- 2.035 -1.111 -0.352 RESID 74 (P): ----- 0.053 ----- 0.274 -0.613 ----- RESID 75 (T): -2.174 -0.127 ----- 0.011 ----- -0.005 RESID 76 (D): 2.550 0.159 ----- 0.893 -1.657 0.786 RESID 77 (S): 1.159 0.093 ----- 1.083 0.258 -0.275 RESID 78 (G): 3.970 ----- ----- 1.427 ----- 0.957 RESID 79 (E): -0.803 0.143 ----- -1.425 -0.520 -0.252 RESID 80 (K): 1.081 0.069 ----- -0.314 0.897 -0.269 RESID 81 (M): 2.111 -0.074 ----- -0.864 0.095 0.733 RESID 82 (T): 0.574 0.164 ----- -1.000 0.457 -0.119 RESID 83 (E): 2.660 0.007 ----- -0.059 -0.640 0.526 RESID 84 (S): 0.430 -0.272 ----- 0.952 ----- 0.127 RESID 85 (K): -0.768 -0.020 ----- 0.761 -0.206 0.294 RESID 86 (S): -0.161 0.116 ----- -0.179 0.480 0.323 RESID 87 (V): 1.243 0.531 ----- 0.320 -0.334 0.361 RESID 88 (L): 0.726 0.117 ----- 0.836 0.613 0.695 RESID 89 (K): 1.258 0.089 ----- -0.010 -0.223 -0.092 RESID 90 (S): 1.308 0.039 ----- 1.528 ----- 0.335 RESID 91 (L): -0.834 -0.100 ----- 1.089 0.434 1.173 RESID 92 (T): -2.144 0.040 ----- 0.394 0.755 0.554 RESID 93 (E): 0.388 ----- ----- 0.090 -0.355 -0.142 RESID 94 (K): 1.007 -0.052 ----- 1.083 -0.166 0.005 RESID 95 (L): -2.183 -0.178 ----- 1.472 -0.133 0.972 RESID 96 (K): -2.258 -0.049 ----- 0.406 0.276 -0.110 RESID 97 (K): -3.107 0.004 ----- 0.830 0.216 -0.176 RESID 98 (I): -4.979 0.108 ----- 0.274 -0.383 0.073 RESID 99 (V): -3.395 0.166 ----- 0.892 -0.283 0.410 RESID 100 (E): -2.338 -0.015 ----- 0.052 -1.445 -0.511 RESID 101 (L): -1.019 -0.294 ----- -0.507 -1.494 -0.048 RESID 102 (I): 1.206 -0.905 ----- 4.820 ----- -0.288 RESID 103 (P): ----- -0.083 ----- 1.658 -1.185 ----- RESID 104 (S): 0.417 -0.289 ----- 2.494 -1.596 0.024 RESID 105 (T): 3.311 -0.203 ----- 3.294 -0.351 -0.164 RESID 106 (S): 1.417 -0.133 ----- 0.861 0.415 -0.496 RESID 107 (S): -0.302 -0.150 ----- 0.670 -0.002 0.540 RESID 108 (A): -1.897 0.068 ----- -0.811 1.005 0.046 RESID 109 (V): -4.149 -0.098 ----- -0.973 ----- 0.256 RESID 110 (P): ----- 0.155 ----- 0.031 0.054 ----- RESID 111 (L): -2.449 0.241 ----- -0.152 0.245 0.415 RESID 112 (I): -2.281 -0.059 ----- 1.942 ----- -0.396 RESID 113 (G): 0.300 ----- ----- 0.682 ----- 0.230 RESID 114 (K): -1.225 -0.050 ----- 0.618 ----- 0.491 RESID 115 (Y): -2.598 0.130 ----- -0.833 ----- 0.460 RESID 116 (M): ----- ----- ----- ----- ----- 0.058 RESID 117 (L): -1.549 -0.140 ----- 0.945 -0.459 0.118 RESID 118 (F): -1.543 0.425 ----- -1.993 ----- -0.376 RESID 119 (T): 0.537 -0.070 ----- 0.652 0.642 0.201 RESID 120 (K): 0.783 -0.017 ----- 1.438 0.086 0.850 RESID 121 (E): 0.485 0.068 ----- 0.739 -1.464 0.282 RESID 122 (F): 1.176 -0.109 ----- 0.891 -0.283 0.683 RESID 123 (V): 2.598 -0.285 ----- 2.399 0.971 0.989 RESID 124 (E): -1.158 -0.043 ----- 1.137 -0.425 0.826 RESID 125 (S): -0.859 0.166 ----- 1.208 0.476 0.161 RESID 126 (S): 1.154 -0.305 ----- 0.323 ----- 0.417 RESID 127 (I): 3.067 -0.426 ----- 2.363 -0.191 0.569 RESID 128 (K): -1.362 ----- ----- 0.020 -0.015 -0.063 RESID 129 (I): 1.111 0.358 ----- -0.673 -0.155 0.170 RESID 130 (T): 3.727 -0.003 ----- 2.727 ----- 0.255 RESID 131 (E): -2.850 -0.097 ----- 0.971 ----- 0.415 RESID 132 (E): 0.252 -0.084 ----- 0.842 -1.522 0.086 RESID 133 (V): -0.482 0.075 ----- 0.696 0.188 0.785 RESID 134 (I): 3.910 -0.162 ----- 1.966 0.514 0.856 RESID 135 (N): -0.455 0.215 ----- -0.737 0.792 0.168 RESID 136 (T): -1.885 -0.071 ----- -2.073 0.379 0.158 RESID 137 (H): -1.596 0.319 ----- -2.061 -1.359 0.235 RESID 138 (H): 1.608 0.262 ----- -2.247 -1.644 -0.149 RESID 139 (R): 3.102 0.544 ----- -2.047 0.239 0.490 DATA CS_STAT_INFO N RMS: 1.947 ppm Count: 121 Average Difference: 0.278 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 131 Average Difference: -0.050 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 128 Average Difference: -0.306 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 104 Average Difference: 0.114 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 123 Average Difference: -0.255 +/- 0.375 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.571 0.167 RESID 8 (H): CA 55.776 55.776 55.462 0.314 RESID 8 (H): CB 29.344 29.344 30.802 -1.458 RESID 8 (H): H 8.686 8.686 8.451 0.235 RESID 9 (A): N 124.079 124.079 125.375 -1.296 RESID 9 (A): HA 4.387 4.387 4.410 -0.023 RESID 9 (A): CA 53.287 53.287 52.563 0.723 RESID 9 (A): CB 19.175 19.175 20.761 -1.586 RESID 9 (A): H 8.457 8.457 8.343 0.114 RESID 10 (M): N 120.430 120.430 118.754 1.676 RESID 10 (M): HA 4.390 4.390 4.228 0.162 RESID 10 (M): CA 57.753 57.753 57.977 -0.224 RESID 10 (M): CB 32.355 32.355 33.282 -0.927 RESID 10 (M): H 8.545 8.545 7.784 0.761 RESID 11 (V): N 119.159 119.159 115.910 3.249 RESID 11 (V): HA 4.016 4.016 4.061 -0.045 RESID 11 (V): CA 65.271 65.271 64.451 0.820 RESID 11 (V): CB 31.611 31.611 31.682 -0.071 RESID 11 (V): H 8.339 8.339 8.015 0.324 RESID 12 (I): N 119.461 119.461 120.190 -0.729 RESID 12 (I): HA 3.953 3.953 3.907 0.046 RESID 12 (I): CA 64.334 64.334 62.901 1.433 RESID 12 (I): CB 37.496 37.496 38.145 -0.649 RESID 12 (I): H 7.705 7.705 7.740 -0.035 RESID 13 (D): N 119.460 119.460 119.879 -0.419 RESID 13 (D): HA 4.384 4.384 4.466 -0.082 RESID 13 (D): CA 57.524 57.524 56.183 1.341 RESID 13 (D): CB 39.412 39.412 40.744 -1.332 RESID 13 (D): H 8.172 8.172 7.714 0.458 RESID 14 (H): N 116.421 116.421 117.261 -0.840 RESID 14 (H): HA 4.540 4.540 4.479 0.061 RESID 14 (H): CA 58.748 58.748 58.499 0.249 RESID 14 (H): CB 28.652 28.652 30.019 -1.367 RESID 14 (H): H 8.138 8.138 7.904 0.234 RESID 15 (I): N 119.970 119.970 120.043 -0.073 RESID 15 (I): HA 3.808 3.808 3.756 0.052 RESID 15 (I): CA 65.404 65.404 64.790 0.614 RESID 15 (I): CB 37.787 37.787 37.672 0.115 RESID 15 (I): H 8.224 8.224 7.524 0.700 RESID 16 (L): N 118.635 118.635 121.249 -2.614 RESID 16 (L): HA 3.992 3.992 2.802 1.190 RESID 16 (L): CA 58.786 58.786 58.265 0.521 RESID 16 (L): H 8.480 8.480 7.715 0.765 RESID 17 (K): N 118.257 118.257 116.765 1.492 RESID 17 (K): HA 4.094 4.094 3.969 0.125 RESID 17 (K): CA 59.882 59.882 59.066 0.817 RESID 17 (K): CB 32.216 32.216 31.892 0.324 RESID 17 (K): H 8.098 8.098 7.981 0.117 RESID 18 (C): N 117.220 117.220 119.297 -2.077 RESID 18 (C): HA 4.329 4.329 4.301 0.028 RESID 18 (C): CA 63.218 63.218 62.059 1.159 RESID 18 (C): CB 26.822 26.822 26.918 -0.096 RESID 18 (C): H 7.899 7.899 7.909 -0.010 RESID 19 (V): N 118.929 118.929 119.536 -0.607 RESID 19 (V): HA 3.725 3.725 3.919 -0.194 RESID 19 (V): CA 67.080 67.080 64.765 2.315 RESID 19 (V): CB 32.057 32.057 31.988 0.070 RESID 19 (V): H 8.352 8.352 7.440 0.912 RESID 20 (F): N 120.244 120.244 119.805 0.439 RESID 20 (F): HA 4.274 4.274 4.362 -0.088 RESID 20 (F): CA 61.626 61.626 60.210 1.416 RESID 20 (F): CB 39.080 39.080 39.437 -0.357 RESID 20 (F): H 8.791 8.791 8.761 0.030 RESID 21 (D): N 118.761 118.761 120.558 -1.797 RESID 21 (D): HA 4.363 4.363 4.423 -0.060 RESID 21 (D): CA 57.517 57.517 57.517 0.000 RESID 21 (D): CB 40.068 40.068 40.792 -0.724 RESID 21 (D): H 8.705 8.705 7.956 0.749 RESID 22 (K): N 118.200 118.200 119.609 -1.409 RESID 22 (K): HA 4.194 4.194 4.050 0.144 RESID 22 (K): CA 58.593 58.593 59.460 -0.867 RESID 22 (K): CB 32.299 32.299 32.441 -0.143 RESID 22 (K): H 7.810 7.810 7.731 0.079 RESID 23 (I): N 118.534 118.534 119.060 -0.526 RESID 23 (I): HA 3.781 3.781 3.570 0.211 RESID 23 (I): CA 65.096 65.096 64.646 0.450 RESID 23 (I): H 8.351 8.351 7.735 0.616 RESID 24 (C): N 117.155 117.155 117.002 0.153 RESID 24 (C): HA 4.049 4.049 4.048 0.001 RESID 24 (C): CA 63.499 63.499 62.569 0.930 RESID 24 (C): CB 26.626 26.626 27.947 -1.321 RESID 24 (C): H 8.203 8.203 7.507 0.696 RESID 25 (K): N 119.995 119.995 120.998 -1.003 RESID 25 (K): CA 58.762 58.762 59.753 -0.991 RESID 25 (K): CB 32.385 32.385 32.396 -0.011 RESID 25 (K): H 7.760 7.760 7.831 -0.071 RESID 26 (I): N 119.168 119.168 118.753 0.415 RESID 26 (I): HA 3.974 3.974 3.739 0.235 RESID 26 (I): CA 64.106 64.106 63.809 0.297 RESID 26 (I): CB 37.556 37.556 37.852 -0.296 RESID 26 (I): H 8.055 8.055 8.288 -0.233 RESID 27 (G): N 108.257 108.257 105.211 3.046 RESID 27 (G): CA 46.989 46.989 46.959 0.030 RESID 27 (G): H 8.568 8.568 7.524 1.044 RESID 28 (T): N 112.727 112.727 111.899 0.828 RESID 28 (T): HA 3.912 3.912 4.333 -0.421 RESID 28 (T): CA 64.717 64.717 63.759 0.958 RESID 28 (T): CB 69.375 69.375 69.569 -0.194 RESID 28 (T): H 8.059 8.059 7.667 0.392 RESID 29 (E): N 120.068 120.068 121.273 -1.205 RESID 29 (E): CA 57.604 57.604 59.232 -1.628 RESID 29 (E): CB 29.093 29.093 29.386 -0.293 RESID 29 (E): H 8.113 8.113 7.632 0.481 RESID 30 (S): N 114.882 114.882 115.852 -0.970 RESID 30 (S): HA 4.374 4.374 4.224 0.150 RESID 30 (S): CA 60.353 60.353 61.221 -0.868 RESID 30 (S): H 8.060 8.060 7.717 0.343 RESID 31 (V): N 122.098 122.098 118.537 3.561 RESID 31 (V): HA 4.017 4.017 3.755 0.262 RESID 31 (V): CA 64.627 64.627 65.440 -0.813 RESID 31 (V): CB 31.985 31.985 31.522 0.463 RESID 31 (V): H 8.127 8.127 7.382 0.745 RESID 32 (E): N 120.280 120.280 119.506 0.774 RESID 32 (E): HA 4.318 4.318 4.111 0.207 RESID 32 (E): CA 57.887 57.887 58.942 -1.055 RESID 32 (E): CB 28.653 28.653 29.460 -0.807 RESID 32 (E): H 8.243 8.243 7.527 0.716 RESID 33 (A): N 121.715 121.715 122.052 -0.337 RESID 33 (A): HA 4.189 4.189 3.905 0.284 RESID 33 (A): CA 54.724 54.724 54.388 0.336 RESID 33 (A): CB 18.728 18.728 17.995 0.733 RESID 33 (A): H 8.218 8.218 7.516 0.702 RESID 34 (G): N 104.656 104.656 105.156 -0.500 RESID 34 (G): CA 47.074 47.074 46.073 1.001 RESID 34 (G): H 8.308 8.308 7.721 0.587 RESID 35 (R): N 119.958 119.958 120.125 -0.167 RESID 35 (R): HA 4.276 4.276 4.261 0.015 RESID 35 (R): CA 58.025 58.025 55.988 2.037 RESID 35 (R): CB 30.289 30.289 29.598 0.691 RESID 35 (R): H 7.975 7.975 7.490 0.485 RESID 36 (L): N 118.931 118.931 121.451 -2.520 RESID 36 (L): HA 4.224 4.224 4.105 0.119 RESID 36 (L): CA 57.803 57.803 57.989 -0.186 RESID 36 (L): CB 42.193 42.193 41.812 0.381 RESID 36 (L): H 7.958 7.958 8.208 -0.250 RESID 37 (I): N 118.087 118.087 118.995 -0.908 RESID 37 (I): HA 3.931 3.931 3.636 0.295 RESID 37 (I): CA 63.859 63.859 63.605 0.254 RESID 37 (I): CB 38.039 38.039 37.417 0.622 RESID 37 (I): H 7.904 7.904 7.988 -0.084 RESID 38 (E): N 120.989 120.989 119.356 1.633 RESID 38 (E): HA 4.231 4.231 3.955 0.276 RESID 38 (E): CA 58.445 58.445 59.590 -1.145 RESID 38 (E): CB 29.011 29.011 29.212 -0.201 RESID 38 (E): H 8.041 8.041 7.451 0.590 RESID 39 (L): N 120.111 120.111 119.357 0.754 RESID 39 (L): HA 4.271 4.271 4.079 0.192 RESID 39 (L): CA 57.411 57.411 57.388 0.023 RESID 39 (L): CB 42.295 42.295 41.349 0.946 RESID 39 (L): H 8.173 8.173 7.692 0.481 RESID 40 (S): N 113.806 113.806 112.793 1.013 RESID 40 (S): HA 4.312 4.312 4.145 0.167 RESID 40 (S): CA 60.406 60.406 60.925 -0.519 RESID 40 (S): CB 63.646 63.646 63.066 0.580 RESID 40 (S): H 8.031 8.031 7.537 0.494 RESID 41 (Q): N 120.139 120.139 118.073 2.066 RESID 41 (Q): HA 4.396 4.396 4.294 0.102 RESID 41 (Q): CA 56.601 56.601 57.121 -0.520 RESID 41 (Q): CB 29.385 29.385 29.693 -0.308 RESID 41 (Q): H 7.956 7.956 7.745 0.211 RESID 42 (E): N 119.728 119.728 116.333 3.395 RESID 42 (E): HA 4.373 4.373 4.318 0.055 RESID 42 (E): CA 57.089 57.089 56.872 0.217 RESID 42 (E): CB 29.355 29.355 31.306 -1.951 RESID 42 (E): H 8.114 8.114 8.490 -0.376 RESID 43 (G): N 108.655 108.655 108.056 0.599 RESID 43 (G): CA 45.623 45.623 45.565 0.058 RESID 43 (G): H 8.325 8.325 8.131 0.194 RESID 44 (G): N 107.872 107.872 109.897 -2.025 RESID 44 (G): CA 45.487 45.487 43.959 1.528 RESID 44 (G): H 8.105 8.105 8.143 -0.038 RESID 48 (G): CA 45.395 45.395 43.333 2.062 RESID 49 (P): HA 4.469 4.469 4.499 -0.030 RESID 49 (P): CA 65.430 65.430 64.217 1.213 RESID 49 (P): CB 32.321 32.321 31.923 0.398 RESID 50 (L): N 116.864 116.864 117.933 -1.069 RESID 50 (L): HA 4.202 4.202 4.378 -0.176 RESID 50 (L): CA 57.549 57.549 55.599 1.950 RESID 50 (L): CB 41.699 41.699 40.059 1.640 RESID 50 (L): H 8.336 8.336 8.145 0.191 RESID 51 (Y): N 118.433 118.433 121.116 -2.683 RESID 51 (Y): HA 4.165 4.165 4.168 -0.003 RESID 51 (Y): CA 61.034 61.034 61.420 -0.386 RESID 51 (Y): CB 38.484 38.484 37.805 0.679 RESID 51 (Y): H 7.765 7.765 7.829 -0.064 RESID 52 (F): N 117.945 117.945 118.623 -0.678 RESID 52 (F): HA 4.260 4.260 3.484 0.776 RESID 52 (F): CA 61.251 61.251 60.636 0.615 RESID 52 (F): CB 39.319 39.319 38.804 0.515 RESID 52 (F): H 7.873 7.873 7.550 0.323 RESID 53 (V): N 117.468 117.468 118.560 -1.092 RESID 53 (V): HA 3.652 3.652 3.345 0.307 RESID 53 (V): CA 66.298 66.298 64.930 1.369 RESID 53 (V): CB 31.810 31.810 31.874 -0.064 RESID 53 (V): H 7.864 7.864 7.474 0.390 RESID 54 (V): N 116.929 116.929 120.484 -3.555 RESID 54 (V): HA 3.702 3.702 3.650 0.052 RESID 54 (V): CA 66.067 66.067 65.974 0.093 RESID 54 (V): CB 31.801 31.801 31.665 0.136 RESID 54 (V): H 7.958 7.958 8.000 -0.042 RESID 55 (N): N 115.543 115.543 117.419 -1.876 RESID 55 (N): HA 4.630 4.630 4.564 0.066 RESID 55 (N): CA 55.460 55.460 55.441 0.019 RESID 55 (N): CB 39.929 39.929 39.094 0.835 RESID 55 (N): H 7.823 7.823 8.075 -0.252 RESID 56 (V): N 116.125 116.125 118.402 -2.277 RESID 56 (V): HA 4.097 4.097 3.782 0.315 RESID 56 (V): CA 64.139 64.139 63.346 0.793 RESID 56 (V): CB 32.003 32.003 32.889 -0.886 RESID 56 (V): H 7.664 7.664 7.231 0.433 RESID 57 (I): N 116.872 116.872 117.956 -1.084 RESID 57 (I): HA 4.009 4.009 3.746 0.263 RESID 57 (I): CA 63.550 63.550 61.672 1.878 RESID 57 (I): CB 37.763 37.763 37.000 0.763 RESID 57 (I): H 7.587 7.587 7.487 0.100 RESID 58 (E): N 118.190 118.190 120.784 -2.594 RESID 58 (E): HA 4.199 4.199 4.102 0.097 RESID 58 (E): CA 60.305 60.305 62.141 -1.836 RESID 58 (E): H 8.114 8.114 7.677 0.437 RESID 59 (P): HA 4.509 4.509 4.381 0.128 RESID 59 (P): CA 65.562 65.562 65.273 0.289 RESID 59 (P): CB 31.466 31.466 31.312 0.154 RESID 60 (C): N 115.035 115.035 117.633 -2.598 RESID 60 (C): HA 4.268 4.268 4.151 0.117 RESID 60 (C): CA 62.113 62.113 62.715 -0.602 RESID 60 (C): CB 26.990 26.990 27.398 -0.408 RESID 60 (C): H 7.913 7.913 7.705 0.208 RESID 61 (K): N 121.184 121.184 120.821 0.363 RESID 61 (K): HA 4.272 4.272 3.989 0.283 RESID 61 (K): CA 59.089 59.089 60.058 -0.969 RESID 61 (K): CB 32.428 32.428 32.062 0.366 RESID 61 (K): H 8.197 8.197 8.178 0.019 RESID 62 (K): N 118.253 118.253 117.516 0.737 RESID 62 (K): CA 57.844 57.844 59.147 -1.303 RESID 62 (K): CB 32.090 32.090 32.272 -0.182 RESID 62 (K): H 7.982 7.982 7.741 0.241 RESID 63 (F): N 118.763 118.763 117.990 0.773 RESID 63 (F): HA 4.255 4.255 4.512 -0.257 RESID 63 (F): CA 60.534 60.534 59.868 0.666 RESID 63 (F): CB 39.150 39.150 39.606 -0.456 RESID 63 (F): H 8.155 8.155 7.562 0.593 RESID 64 (S): N 114.881 114.881 116.533 -1.652 RESID 64 (S): HA 4.268 4.268 4.221 0.047 RESID 64 (S): CA 61.588 61.588 61.377 0.211 RESID 64 (S): CB 63.175 63.175 62.822 0.353 RESID 64 (S): H 8.218 8.218 8.005 0.213 RESID 65 (E): N 120.937 120.937 121.443 -0.506 RESID 65 (E): HA 4.284 4.284 4.093 0.191 RESID 65 (E): CA 58.211 58.211 59.006 -0.795 RESID 65 (E): CB 28.962 28.962 29.460 -0.498 RESID 65 (E): H 8.067 8.067 7.730 0.337 RESID 66 (L): N 118.904 118.904 118.565 0.339 RESID 66 (L): HA 4.263 4.263 3.970 0.293 RESID 66 (L): CA 57.222 57.222 57.151 0.071 RESID 66 (L): CB 42.325 42.325 40.962 1.363 RESID 66 (L): H 8.003 8.003 7.135 0.868 RESID 67 (T): N 108.190 108.190 113.434 -5.244 RESID 67 (T): HA 4.043 4.043 4.158 -0.115 RESID 67 (T): CA 64.579 64.579 66.214 -1.635 RESID 67 (T): CB 69.410 69.410 68.438 0.972 RESID 67 (T): H 7.783 7.783 7.628 0.155 RESID 68 (G): N 108.141 108.141 107.940 0.201 RESID 68 (G): CA 46.244 46.244 45.261 0.983 RESID 68 (G): H 7.964 7.964 7.666 0.298 RESID 69 (L): N 120.124 120.124 121.096 -0.972 RESID 69 (L): HA 4.352 4.352 4.464 -0.112 RESID 69 (L): CA 56.486 56.486 55.781 0.705 RESID 69 (L): CB 42.374 42.374 42.665 -0.291 RESID 69 (L): H 7.749 7.749 7.406 0.343 RESID 70 (V): N 115.546 115.546 118.367 -2.821 RESID 70 (V): HA 3.935 3.935 3.810 0.125 RESID 70 (V): CA 63.630 63.630 65.306 -1.677 RESID 70 (V): CB 32.264 32.264 32.297 -0.033 RESID 70 (V): H 7.607 7.607 7.500 0.107 RESID 71 (F): N 119.035 119.035 115.972 3.063 RESID 71 (F): HA 4.558 4.558 4.399 0.159 RESID 71 (F): CA 58.547 58.547 59.568 -1.021 RESID 71 (F): CB 39.300 39.300 39.305 -0.005 RESID 71 (F): H 7.618 7.618 7.884 -0.266 RESID 72 (Y): N 118.365 118.365 117.899 0.466 RESID 72 (Y): HA 4.579 4.579 4.548 0.031 RESID 72 (Y): CA 58.097 58.097 59.731 -1.634 RESID 72 (Y): CB 39.244 39.244 39.621 -0.377 RESID 72 (Y): H 7.740 7.740 7.637 0.103 RESID 73 (L): N 121.184 121.184 119.437 1.747 RESID 73 (L): HA 4.575 4.575 4.727 -0.152 RESID 73 (L): CA 53.549 53.549 52.739 0.810 RESID 73 (L): CB 42.081 42.081 43.448 -1.367 RESID 73 (L): H 7.713 7.713 7.785 -0.072 RESID 74 (P): HA 4.638 4.638 4.528 0.110 RESID 74 (P): CA 63.204 63.204 62.290 0.914 RESID 74 (P): CB 31.681 31.681 32.352 -0.671 RESID 75 (T): N 113.231 113.231 115.599 -2.368 RESID 75 (T): HA 4.339 4.339 4.227 0.112 RESID 75 (T): CA 62.684 62.684 64.047 -1.363 RESID 75 (T): H 8.217 8.217 8.336 -0.119 RESID 76 (D): N 120.892 120.892 117.107 3.785 RESID 76 (D): HA 4.790 4.790 4.654 0.136 RESID 76 (D): CA 54.239 54.239 53.479 0.760 RESID 76 (D): CB 40.315 40.315 42.009 -1.694 RESID 76 (D): H 8.406 8.406 7.389 1.017 RESID 77 (S): N 115.861 115.861 113.861 2.000 RESID 77 (S): HA 4.345 4.345 4.221 0.124 RESID 77 (S): CA 60.528 60.528 60.021 0.507 RESID 77 (S): CB 63.812 63.812 63.593 0.219 RESID 77 (S): H 8.238 8.238 8.443 -0.205 RESID 78 (G): N 110.440 110.440 105.542 4.898 RESID 78 (G): CA 46.653 46.653 45.113 1.540 RESID 78 (G): H 8.570 8.570 7.786 0.784 RESID 79 (E): N 121.242 121.242 121.589 -0.347 RESID 79 (E): HA 4.320 4.320 4.188 0.132 RESID 79 (E): CA 58.018 58.018 58.983 -0.965 RESID 79 (E): CB 29.082 29.082 29.501 -0.419 RESID 79 (E): H 8.237 8.237 8.551 -0.314 RESID 80 (K): N 119.708 119.708 117.940 1.768 RESID 80 (K): HA 4.319 4.319 4.175 0.144 RESID 80 (K): CA 57.881 57.881 58.553 -0.672 RESID 80 (K): CB 32.746 32.746 32.218 0.528 RESID 80 (K): H 8.252 8.252 8.435 -0.183 RESID 81 (M): N 119.849 119.849 116.615 3.234 RESID 81 (M): HA 4.367 4.367 4.320 0.047 RESID 81 (M): CA 57.845 57.845 59.266 -1.421 RESID 81 (M): CB 32.658 32.658 32.273 0.385 RESID 81 (M): H 8.419 8.419 7.726 0.693 RESID 82 (T): N 114.947 114.947 113.883 1.064 RESID 82 (T): HA 4.132 4.132 4.007 0.125 RESID 82 (T): CA 65.377 65.377 66.040 -0.663 RESID 82 (T): CB 69.035 69.035 68.517 0.518 RESID 82 (T): H 8.115 8.115 8.222 -0.107 RESID 83 (E): N 121.416 121.416 118.603 2.813 RESID 83 (E): HA 4.373 4.373 4.310 0.063 RESID 83 (E): CA 58.064 58.064 58.428 -0.364 RESID 83 (E): CB 28.942 28.942 29.761 -0.819 RESID 83 (E): H 8.336 8.336 7.852 0.484 RESID 84 (S): N 115.783 115.783 116.203 -0.420 RESID 84 (S): HA 4.278 4.278 4.437 -0.159 RESID 84 (S): CA 61.685 61.685 60.563 1.122 RESID 84 (S): H 8.191 8.191 8.002 0.189 RESID 85 (K): N 121.318 121.318 122.233 -0.915 RESID 85 (K): HA 4.085 4.085 4.174 -0.089 RESID 85 (K): CA 59.788 59.788 59.097 0.691 RESID 85 (K): CB 32.430 32.430 32.344 0.086 RESID 85 (K): H 8.113 8.113 8.187 -0.074 RESID 86 (S): N 115.042 115.042 114.014 1.028 RESID 86 (S): HA 4.389 4.389 4.402 -0.013 RESID 86 (S): CA 61.437 61.437 60.630 0.807 RESID 86 (S): CB 63.116 63.116 63.115 0.001 RESID 86 (S): H 8.066 8.066 7.589 0.477 RESID 87 (V): N 122.920 122.920 121.242 1.678 RESID 87 (V): HA 4.380 4.380 3.855 0.525 RESID 87 (V): CA 66.123 66.123 65.326 0.797 RESID 87 (V): CB 31.379 31.379 31.407 -0.028 RESID 87 (V): H 8.103 8.103 7.862 0.241 RESID 88 (L): N 119.501 119.501 119.858 -0.357 RESID 88 (L): HA 4.122 4.122 4.000 0.122 RESID 88 (L): CA 57.906 57.906 58.310 -0.404 RESID 88 (L): CB 41.944 41.944 41.422 0.522 RESID 88 (L): H 8.146 8.146 7.412 0.734 RESID 89 (K): N 120.285 120.285 118.954 1.331 RESID 89 (K): HA 4.095 4.095 4.127 -0.032 RESID 89 (K): CA 59.887 59.887 58.909 0.978 RESID 89 (K): CB 32.226 32.226 32.367 -0.140 RESID 89 (K): H 8.245 8.245 7.983 0.262 RESID 90 (S): N 115.131 115.131 114.846 0.285 RESID 90 (S): HA 4.362 4.362 4.350 0.012 RESID 90 (S): CA 61.815 61.815 60.798 1.017 RESID 90 (S): H 8.037 8.037 7.684 0.353 RESID 91 (L): N 120.855 120.855 122.736 -1.881 RESID 91 (L): HA 4.148 4.148 4.286 -0.138 RESID 91 (L): CA 58.413 58.413 57.654 0.759 RESID 91 (L): CB 42.175 42.175 41.868 0.307 RESID 91 (L): H 8.445 8.445 7.886 0.559 RESID 92 (T): N 112.933 112.933 115.128 -2.195 RESID 92 (T): HA 3.904 3.904 3.918 -0.014 RESID 92 (T): CA 67.390 67.390 66.460 0.930 RESID 92 (T): CB 69.367 69.367 68.082 1.285 RESID 92 (T): H 8.383 8.383 7.623 0.760 RESID 93 (E): N 120.387 120.387 120.363 0.024 RESID 93 (E): CA 59.487 59.487 59.843 -0.356 RESID 93 (E): CB 29.145 29.145 29.437 -0.292 RESID 93 (E): H 7.971 7.971 8.212 -0.241 RESID 94 (K): N 118.470 118.470 117.672 0.798 RESID 94 (K): HA 4.166 4.166 4.177 -0.011 RESID 94 (K): CA 59.046 59.046 57.755 1.291 RESID 94 (K): CB 32.347 32.347 32.478 -0.131 RESID 94 (K): H 7.804 7.804 7.821 -0.017 RESID 95 (L): N 118.397 118.397 119.118 -0.721 RESID 95 (L): HA 4.159 4.159 4.219 -0.060 RESID 95 (L): CA 57.877 57.877 56.903 0.974 RESID 95 (L): CB 41.949 41.949 42.002 -0.053 RESID 95 (L): H 8.256 8.256 7.313 0.943 RESID 96 (K): N 117.747 117.747 118.840 -1.093 RESID 96 (K): HA 3.940 3.940 4.013 -0.073 RESID 96 (K): CA 60.282 60.282 59.490 0.791 RESID 96 (K): CB 32.349 32.349 31.875 0.474 RESID 96 (K): H 8.105 8.105 8.731 -0.626 RESID 97 (K): N 116.451 116.451 119.539 -3.088 RESID 97 (K): HA 4.167 4.167 4.197 -0.030 RESID 97 (K): CA 58.543 58.543 57.256 1.287 RESID 97 (K): CB 32.151 32.151 31.979 0.172 RESID 97 (K): H 7.520 7.520 7.566 -0.046 RESID 98 (I): N 117.587 117.587 122.073 -4.486 RESID 98 (I): HA 3.930 3.930 3.777 0.153 RESID 98 (I): CA 64.299 64.299 63.947 0.353 RESID 98 (I): CB 37.749 37.749 38.074 -0.325 RESID 98 (I): H 7.782 7.782 7.648 0.134 RESID 99 (V): N 116.989 116.989 118.783 -1.794 RESID 99 (V): HA 3.825 3.825 3.624 0.201 RESID 99 (V): CA 65.963 65.963 65.266 0.696 RESID 99 (V): CB 31.482 31.482 31.348 0.134 RESID 99 (V): H 7.917 7.917 7.454 0.463 RESID 100 (E): N 116.782 116.782 118.754 -1.972 RESID 100 (E): HA 4.213 4.213 4.200 0.013 RESID 100 (E): CA 57.974 57.974 57.789 0.185 RESID 100 (E): CB 28.923 28.923 30.397 -1.474 RESID 100 (E): H 7.702 7.702 7.957 -0.255 RESID 101 (L): N 118.218 118.218 121.319 -3.101 RESID 101 (L): HA 4.155 4.155 4.242 -0.087 RESID 101 (L): CA 55.736 55.736 57.088 -1.352 RESID 101 (L): CB 43.039 43.039 43.556 -0.517 RESID 101 (L): H 7.751 7.751 7.780 -0.029 RESID 102 (I): N 119.412 119.412 110.936 8.476 RESID 102 (I): HA 3.727 3.727 4.550 -0.823 RESID 102 (I): CA 61.809 61.809 57.603 4.206 RESID 102 (I): H 7.559 7.559 7.758 -0.199 RESID 103 (P): HA 4.587 4.587 4.566 0.021 RESID 103 (P): CA 64.289 64.289 63.241 1.048 RESID 103 (P): CB 31.886 31.886 30.639 1.247 RESID 104 (S): N 112.794 112.794 118.658 -5.864 RESID 104 (S): HA 4.571 4.571 4.476 0.095 RESID 104 (S): CA 59.286 59.286 58.333 0.953 RESID 104 (S): CB 63.849 63.849 64.253 -0.404 RESID 104 (S): H 8.100 8.100 8.339 -0.239 RESID 105 (T): N 114.655 114.655 115.816 -1.161 RESID 105 (T): HA 4.318 4.318 4.155 0.163 RESID 105 (T): CA 64.056 64.056 63.166 0.890 RESID 105 (T): CB 69.861 69.861 68.226 1.635 RESID 105 (T): H 8.186 8.186 8.260 -0.074 RESID 106 (S): N 116.165 116.165 121.493 -5.328 RESID 106 (S): HA 4.344 4.344 4.556 -0.212 RESID 106 (S): CA 60.864 60.864 60.426 0.438 RESID 106 (S): CB 63.462 63.462 63.641 -0.179 RESID 106 (S): H 8.200 8.200 8.544 -0.344 RESID 107 (S): N 116.732 116.732 117.147 -0.415 RESID 107 (S): HA 4.413 4.413 4.414 -0.001 RESID 107 (S): CA 60.051 60.051 60.522 -0.471 RESID 107 (S): CB 63.921 63.921 63.153 0.768 RESID 107 (S): H 8.114 8.114 8.521 -0.407 RESID 108 (A): N 122.523 122.523 123.553 -1.030 RESID 108 (A): HA 4.434 4.434 4.410 0.024 RESID 108 (A): CA 53.482 53.482 53.912 -0.430 RESID 108 (A): CB 19.331 19.331 18.290 1.042 RESID 108 (A): H 8.022 8.022 8.161 -0.139 RESID 109 (V): N 117.146 117.146 120.448 -3.302 RESID 109 (V): HA 3.788 3.788 3.889 -0.101 RESID 109 (V): CA 66.835 66.835 67.718 -0.883 RESID 109 (V): H 7.829 7.829 8.217 -0.388 RESID 110 (P): HA 4.480 4.480 4.358 0.122 RESID 110 (P): CA 65.445 65.445 65.208 0.237 RESID 110 (P): CB 31.379 31.379 31.430 -0.051 RESID 111 (L): N 117.393 117.393 119.248 -1.855 RESID 111 (L): HA 4.213 4.213 4.241 -0.028 RESID 111 (L): CA 57.782 57.782 56.828 0.954 RESID 111 (L): CB 42.448 42.448 42.307 0.141 RESID 111 (L): H 7.538 7.538 7.076 0.462 RESID 112 (I): N 117.001 117.001 120.609 -3.608 RESID 112 (I): HA 4.001 4.001 3.948 0.053 RESID 112 (I): CA 64.626 64.626 64.941 -0.315 RESID 112 (I): H 8.118 8.118 8.899 -0.781 RESID 113 (G): N 106.840 106.840 107.667 -0.827 RESID 113 (G): CA 47.772 47.772 47.247 0.525 RESID 113 (G): H 8.409 8.409 8.181 0.229 RESID 114 (K): N 120.736 120.736 121.710 -0.974 RESID 114 (K): HA 4.120 4.120 4.104 0.016 RESID 114 (K): CA 59.138 59.138 58.643 0.495 RESID 114 (K): H 7.847 7.847 7.875 -0.028 RESID 115 (Y): N 117.055 117.055 118.654 -1.599 RESID 115 (Y): HA 4.272 4.272 4.348 -0.076 RESID 115 (Y): CA 60.430 60.430 60.513 -0.083 RESID 115 (Y): H 7.891 7.891 7.657 0.234 RESID 116 (M): H 8.170 8.170 8.596 -0.426 RESID 117 (L): N 117.768 117.768 119.940 -2.172 RESID 117 (L): HA 3.909 3.909 4.011 -0.102 RESID 117 (L): CA 58.594 58.594 57.894 0.700 RESID 117 (L): CB 41.336 41.336 41.782 -0.446 RESID 117 (L): H 7.781 7.781 7.808 -0.027 RESID 118 (F): N 118.204 118.204 118.837 -0.633 RESID 118 (F): HA 4.428 4.428 4.079 0.349 RESID 118 (F): CA 60.735 60.735 61.853 -1.118 RESID 118 (F): H 8.024 8.024 7.756 0.268 RESID 119 (T): N 114.941 114.941 113.360 1.581 RESID 119 (T): HA 3.972 3.972 4.229 -0.257 RESID 119 (T): CA 67.518 67.518 65.246 2.272 RESID 119 (T): CB 69.194 69.194 68.422 0.772 RESID 119 (T): H 8.171 8.171 8.158 0.013 RESID 120 (K): N 121.758 121.758 121.230 0.528 RESID 120 (K): HA 3.980 3.980 4.180 -0.200 RESID 120 (K): CA 60.810 60.810 58.970 1.840 RESID 120 (K): CB 32.515 32.515 32.678 -0.163 RESID 120 (K): H 8.359 8.359 7.811 0.548 RESID 121 (E): N 117.504 117.504 120.349 -2.845 RESID 121 (E): HA 4.214 4.214 4.243 -0.029 RESID 121 (E): CA 59.240 59.240 58.681 0.559 RESID 121 (E): CB 28.383 28.383 28.535 -0.152 RESID 121 (E): H 8.222 8.222 8.424 -0.202 RESID 122 (F): N 121.586 121.586 121.438 0.148 RESID 122 (F): HA 4.294 4.294 4.228 0.066 RESID 122 (F): CA 61.574 61.574 59.705 1.869 RESID 122 (F): CB 39.359 39.359 39.032 0.327 RESID 122 (F): H 8.562 8.562 7.735 0.827 RESID 123 (V): N 121.558 121.558 118.994 2.564 RESID 123 (V): HA 3.516 3.516 3.354 0.162 RESID 123 (V): CA 67.608 67.608 65.634 1.974 RESID 123 (V): CB 31.461 31.461 31.209 0.252 RESID 123 (V): H 8.784 8.784 7.403 1.381 RESID 124 (E): N 118.314 118.314 119.288 -0.974 RESID 124 (E): HA 4.042 4.042 3.984 0.058 RESID 124 (E): CA 60.207 60.207 58.762 1.445 RESID 124 (E): CB 28.425 28.425 29.094 -0.669 RESID 124 (E): H 8.564 8.564 7.978 0.586 RESID 125 (S): N 114.779 114.779 116.240 -1.461 RESID 125 (S): HA 4.265 4.265 4.131 0.134 RESID 125 (S): CA 62.342 62.342 61.936 0.406 RESID 125 (S): CB 63.162 63.162 62.773 0.389 RESID 125 (S): H 8.348 8.348 8.213 0.135 RESID 126 (S): N 118.464 118.464 117.940 0.524 RESID 126 (S): HA 4.069 4.069 4.247 -0.178 RESID 126 (S): CA 62.846 62.846 61.831 1.014 RESID 126 (S): H 8.144 8.144 7.482 0.662 RESID 127 (I): N 124.705 124.705 118.138 6.567 RESID 127 (I): HA 3.681 3.681 4.057 -0.376 RESID 127 (I): CA 65.641 65.641 63.535 2.106 RESID 127 (I): CB 38.034 38.034 37.513 0.521 RESID 127 (I): H 8.280 8.280 7.334 0.946 RESID 128 (K): N 119.907 119.907 120.607 -0.700 RESID 128 (K): CA 59.885 59.885 58.350 1.535 RESID 128 (K): CB 32.248 32.248 32.151 0.097 RESID 128 (K): H 7.741 7.741 7.661 0.080 RESID 129 (I): N 118.807 118.807 120.168 -1.361 RESID 129 (I): HA 4.107 4.107 3.743 0.364 RESID 129 (I): CA 64.392 64.392 65.381 -0.989 RESID 129 (I): CB 38.050 38.050 38.234 -0.184 RESID 129 (I): H 8.215 8.215 8.219 -0.004 RESID 130 (T): N 117.328 117.328 112.272 5.056 RESID 130 (T): HA 3.921 3.921 3.831 0.090 RESID 130 (T): CA 68.210 68.210 65.859 2.351 RESID 130 (T): H 7.988 7.988 8.095 -0.107 RESID 131 (E): N 118.968 118.968 122.264 -3.296 RESID 131 (E): HA 3.978 3.978 4.062 -0.084 RESID 131 (E): CA 59.600 59.600 58.970 0.630 RESID 131 (E): H 8.439 8.439 7.684 0.755 RESID 132 (E): N 118.712 118.712 117.797 0.915 RESID 132 (E): HA 4.226 4.226 4.167 0.059 RESID 132 (E): CA 59.267 59.267 58.398 0.869 RESID 132 (E): CB 28.619 28.619 29.923 -1.304 RESID 132 (E): H 7.987 7.987 7.752 0.235 RESID 133 (V): N 120.060 120.060 118.481 1.579 RESID 133 (V): HA 3.867 3.867 3.937 -0.070 RESID 133 (V): CA 66.330 66.330 64.949 1.381 RESID 133 (V): CB 32.156 32.156 32.493 -0.337 RESID 133 (V): H 8.341 8.341 7.676 0.665 RESID 134 (I): N 119.699 119.699 120.505 -0.806 RESID 134 (I): HA 3.860 3.860 3.997 -0.137 RESID 134 (I): CA 65.184 65.184 61.941 3.243 RESID 134 (I): CB 37.902 37.902 37.909 -0.007 RESID 134 (I): H 8.331 8.331 7.720 0.611 RESID 135 (N): N 117.396 117.396 116.447 0.949 RESID 135 (N): HA 4.675 4.675 4.665 0.010 RESID 135 (N): CA 55.505 55.505 55.689 -0.184 RESID 135 (N): CB 39.127 39.127 39.034 0.093 RESID 135 (N): H 8.318 8.318 8.018 0.300 RESID 136 (T): N 111.419 111.419 114.947 -3.528 RESID 136 (T): HA 4.308 4.308 4.361 -0.053 RESID 136 (T): CA 63.872 63.872 65.353 -1.481 RESID 136 (T): CB 69.779 69.779 68.755 1.024 RESID 136 (T): H 8.006 8.006 7.545 0.461 RESID 137 (H): N 118.612 118.612 120.896 -2.284 RESID 137 (H): HA 4.703 4.703 4.380 0.323 RESID 137 (H): CA 56.460 56.460 59.308 -2.848 RESID 137 (H): CB 28.712 28.712 29.972 -1.260 RESID 137 (H): H 8.013 8.013 8.320 -0.307 RESID 138 (H): N 118.709 118.709 116.728 1.981 RESID 138 (H): HA 4.826 4.826 4.357 0.469 RESID 138 (H): CA 55.514 55.514 58.568 -3.054 RESID 138 (H): CB 29.246 29.246 30.897 -1.651 RESID 138 (H): H 8.169 8.169 7.887 0.282 RESID 139 (R): N 123.025 123.025 119.244 3.781 RESID 139 (R): HA 4.566 4.566 3.995 0.571 RESID 139 (R): CA 56.394 56.394 58.056 -1.662 RESID 139 (R): CB 31.021 31.021 30.821 0.200 RESID 139 (R): H 8.419 8.419 7.951 0.468 N HA C CA CB H RESID 9 (A): -1.296 -0.023 ----- 0.723 -1.586 0.114 RESID 10 (M): 1.676 0.162 ----- -0.224 -0.927 0.761 RESID 11 (V): 3.249 -0.045 ----- 0.820 -0.071 0.324 RESID 12 (I): -0.729 0.046 ----- 1.433 -0.649 -0.035 RESID 13 (D): -0.419 -0.082 ----- 1.341 -1.332 0.458 RESID 14 (H): -0.840 0.061 ----- 0.249 -1.367 0.234 RESID 15 (I): -0.073 0.052 ----- 0.614 0.115 0.700 RESID 16 (L): -2.614 1.190 ----- 0.521 ----- 0.765 RESID 17 (K): 1.492 0.125 ----- 0.817 0.324 0.117 RESID 18 (C): -2.077 0.028 ----- 1.159 -0.096 -0.010 RESID 19 (V): -0.607 -0.194 ----- 2.315 0.070 0.912 RESID 20 (F): 0.439 -0.088 ----- 1.416 -0.357 0.030 RESID 21 (D): -1.797 -0.060 ----- 0.000 -0.724 0.749 RESID 22 (K): -1.409 0.144 ----- -0.867 -0.143 0.079 RESID 23 (I): -0.526 0.211 ----- 0.450 ----- 0.616 RESID 24 (C): 0.153 0.001 ----- 0.930 -1.321 0.696 RESID 25 (K): -1.003 ----- ----- -0.991 -0.011 -0.071 RESID 26 (I): 0.415 0.235 ----- 0.297 -0.296 -0.233 RESID 27 (G): 3.046 ----- ----- 0.030 ----- 1.044 RESID 28 (T): 0.828 -0.421 ----- 0.958 -0.194 0.392 RESID 29 (E): -1.205 ----- ----- -1.628 -0.293 0.481 RESID 30 (S): -0.970 0.150 ----- -0.868 ----- 0.343 RESID 31 (V): 3.561 0.262 ----- -0.813 0.463 0.745 RESID 32 (E): 0.774 0.207 ----- -1.055 -0.807 0.716 RESID 33 (A): -0.337 0.284 ----- 0.336 0.733 0.702 RESID 34 (G): -0.500 ----- ----- 1.001 ----- 0.587 RESID 35 (R): -0.167 0.015 ----- 2.037 0.691 0.485 RESID 36 (L): -2.520 0.119 ----- -0.186 0.381 -0.250 RESID 37 (I): -0.908 0.295 ----- 0.254 0.622 -0.084 RESID 38 (E): 1.633 0.276 ----- -1.145 -0.201 0.590 RESID 39 (L): 0.754 0.192 ----- 0.023 0.946 0.481 RESID 40 (S): 1.013 0.167 ----- -0.519 0.580 0.494 RESID 41 (Q): 2.066 0.102 ----- -0.520 -0.308 0.211 RESID 42 (E): 3.395 0.055 ----- 0.217 -1.951 -0.376 RESID 43 (G): 0.599 ----- ----- 0.058 ----- 0.194 RESID 44 (G): -2.025 ----- ----- 1.528 ----- -0.038 RESID 48 (G): ----- ----- ----- 2.062 ----- ----- RESID 49 (P): ----- -0.030 ----- 1.213 0.398 ----- RESID 50 (L): -1.069 -0.176 ----- 1.950 1.640 0.191 RESID 51 (Y): -2.683 -0.003 ----- -0.386 0.679 -0.064 RESID 52 (F): -0.678 0.776 ----- 0.615 0.515 0.323 RESID 53 (V): -1.092 0.307 ----- 1.369 -0.064 0.390 RESID 54 (V): -3.555 0.052 ----- 0.093 0.136 -0.042 RESID 55 (N): -1.876 0.066 ----- 0.019 0.835 -0.252 RESID 56 (V): -2.277 0.315 ----- 0.793 -0.886 0.433 RESID 57 (I): -1.084 0.263 ----- 1.878 0.763 0.100 RESID 58 (E): -2.594 0.097 ----- -1.836 ----- 0.437 RESID 59 (P): ----- 0.128 ----- 0.289 0.154 ----- RESID 60 (C): -2.598 0.117 ----- -0.602 -0.408 0.208 RESID 61 (K): 0.363 0.283 ----- -0.969 0.366 0.019 RESID 62 (K): 0.737 ----- ----- -1.303 -0.182 0.241 RESID 63 (F): 0.773 -0.257 ----- 0.666 -0.456 0.593 RESID 64 (S): -1.652 0.047 ----- 0.211 0.353 0.213 RESID 65 (E): -0.506 0.191 ----- -0.795 -0.498 0.337 RESID 66 (L): 0.339 0.293 ----- 0.071 1.363 0.868 RESID 67 (T): -5.244 -0.115 ----- -1.635 0.972 0.155 RESID 68 (G): 0.201 ----- ----- 0.983 ----- 0.298 RESID 69 (L): -0.972 -0.112 ----- 0.705 -0.291 0.343 RESID 70 (V): -2.821 0.125 ----- -1.677 -0.033 0.107 RESID 71 (F): 3.063 0.159 ----- -1.021 -0.005 -0.266 RESID 72 (Y): 0.466 0.031 ----- -1.634 -0.377 0.103 RESID 73 (L): 1.747 -0.152 ----- 0.810 -1.367 -0.072 RESID 74 (P): ----- 0.110 ----- 0.914 -0.671 ----- RESID 75 (T): -2.368 0.112 ----- -1.363 ----- -0.119 RESID 76 (D): 3.785 0.136 ----- 0.760 -1.694 1.017 RESID 77 (S): 2.000 0.124 ----- 0.507 0.219 -0.205 RESID 78 (G): 4.898 ----- ----- 1.540 ----- 0.784 RESID 79 (E): -0.347 0.132 ----- -0.965 -0.419 -0.314 RESID 80 (K): 1.768 0.144 ----- -0.672 0.528 -0.183 RESID 81 (M): 3.234 0.047 ----- -1.421 0.385 0.693 RESID 82 (T): 1.064 0.125 ----- -0.663 0.518 -0.107 RESID 83 (E): 2.813 0.063 ----- -0.364 -0.819 0.484 RESID 84 (S): -0.420 -0.159 ----- 1.122 ----- 0.189 RESID 85 (K): -0.915 -0.089 ----- 0.691 0.086 -0.074 RESID 86 (S): 1.028 -0.013 ----- 0.807 0.001 0.477 RESID 87 (V): 1.678 0.525 ----- 0.797 -0.028 0.241 RESID 88 (L): -0.357 0.122 ----- -0.404 0.522 0.734 RESID 89 (K): 1.331 -0.032 ----- 0.978 -0.140 0.262 RESID 90 (S): 0.285 0.012 ----- 1.017 ----- 0.353 RESID 91 (L): -1.881 -0.138 ----- 0.759 0.307 0.559 RESID 92 (T): -2.195 -0.014 ----- 0.930 1.285 0.760 RESID 93 (E): 0.024 ----- ----- -0.356 -0.292 -0.241 RESID 94 (K): 0.798 -0.011 ----- 1.291 -0.131 -0.017 RESID 95 (L): -0.721 -0.060 ----- 0.974 -0.053 0.943 RESID 96 (K): -1.093 -0.073 ----- 0.791 0.474 -0.626 RESID 97 (K): -3.088 -0.030 ----- 1.287 0.172 -0.046 RESID 98 (I): -4.486 0.153 ----- 0.353 -0.325 0.134 RESID 99 (V): -1.794 0.201 ----- 0.696 0.134 0.463 RESID 100 (E): -1.972 0.013 ----- 0.185 -1.474 -0.255 RESID 101 (L): -3.101 -0.087 ----- -1.352 -0.517 -0.029 RESID 102 (I): 8.476 -0.823 ----- 4.206 ----- -0.199 RESID 103 (P): ----- 0.021 ----- 1.048 1.247 ----- RESID 104 (S): -5.864 0.095 ----- 0.953 -0.404 -0.239 RESID 105 (T): -1.161 0.163 ----- 0.890 1.635 -0.074 RESID 106 (S): -5.328 -0.212 ----- 0.438 -0.179 -0.344 RESID 107 (S): -0.415 -0.001 ----- -0.471 0.768 -0.407 RESID 108 (A): -1.030 0.024 ----- -0.430 1.042 -0.139 RESID 109 (V): -3.302 -0.101 ----- -0.883 ----- -0.388 RESID 110 (P): ----- 0.122 ----- 0.237 -0.051 ----- RESID 111 (L): -1.855 -0.028 ----- 0.954 0.141 0.462 RESID 112 (I): -3.608 0.053 ----- -0.315 ----- -0.781 RESID 113 (G): -0.827 ----- ----- 0.525 ----- 0.229 RESID 114 (K): -0.974 0.016 ----- 0.495 ----- -0.028 RESID 115 (Y): -1.599 -0.076 ----- -0.083 ----- 0.234 RESID 116 (M): ----- ----- ----- ----- ----- -0.426 RESID 117 (L): -2.172 -0.102 ----- 0.700 -0.446 -0.027 RESID 118 (F): -0.633 0.349 ----- -1.118 ----- 0.268 RESID 119 (T): 1.581 -0.257 ----- 2.272 0.772 0.013 RESID 120 (K): 0.528 -0.200 ----- 1.840 -0.163 0.548 RESID 121 (E): -2.845 -0.029 ----- 0.559 -0.152 -0.202 RESID 122 (F): 0.148 0.066 ----- 1.869 0.327 0.827 RESID 123 (V): 2.564 0.162 ----- 1.974 0.252 1.381 RESID 124 (E): -0.974 0.058 ----- 1.445 -0.669 0.586 RESID 125 (S): -1.461 0.134 ----- 0.406 0.389 0.135 RESID 126 (S): 0.524 -0.178 ----- 1.014 ----- 0.662 RESID 127 (I): 6.567 -0.376 ----- 2.106 0.521 0.946 RESID 128 (K): -0.700 ----- ----- 1.535 0.097 0.080 RESID 129 (I): -1.361 0.364 ----- -0.989 -0.184 -0.004 RESID 130 (T): 5.056 0.090 ----- 2.351 ----- -0.107 RESID 131 (E): -3.296 -0.084 ----- 0.630 ----- 0.755 RESID 132 (E): 0.915 0.059 ----- 0.869 -1.304 0.235 RESID 133 (V): 1.579 -0.070 ----- 1.381 -0.337 0.665 RESID 134 (I): -0.806 -0.137 ----- 3.243 -0.007 0.611 RESID 135 (N): 0.949 0.010 ----- -0.184 0.093 0.300 RESID 136 (T): -3.528 -0.053 ----- -1.481 1.024 0.461 RESID 137 (H): -2.284 0.323 ----- -2.848 -1.260 -0.307 RESID 138 (H): 1.981 0.469 ----- -3.054 -1.651 0.282 RESID 139 (R): 3.781 0.571 ----- -1.662 0.200 0.468 DATA CS_STAT_INFO N RMS: 2.311 ppm Count: 121 Average Difference: 0.259 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 131 Average Difference: -0.084 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 128 Average Difference: -0.329 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 104 Average Difference: 0.056 +/- 0.739 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 123 Average Difference: -0.245 +/- 0.395 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.429 0.309 RESID 8 (H): CA 55.776 55.776 57.425 -1.649 RESID 8 (H): CB 29.344 29.344 29.314 0.030 RESID 8 (H): H 8.686 8.686 8.451 0.235 RESID 9 (A): N 124.079 124.079 126.276 -2.197 RESID 9 (A): HA 4.387 4.387 4.455 -0.068 RESID 9 (A): CA 53.287 53.287 52.834 0.453 RESID 9 (A): CB 19.175 19.175 20.582 -1.407 RESID 9 (A): H 8.457 8.457 8.294 0.163 RESID 10 (M): N 120.430 120.430 118.830 1.600 RESID 10 (M): HA 4.390 4.390 4.377 0.013 RESID 10 (M): CA 57.753 57.753 57.865 -0.112 RESID 10 (M): CB 32.355 32.355 32.716 -0.361 RESID 10 (M): H 8.545 8.545 8.347 0.198 RESID 11 (V): N 119.159 119.159 115.832 3.327 RESID 11 (V): HA 4.016 4.016 4.132 -0.116 RESID 11 (V): CA 65.271 65.271 64.431 0.840 RESID 11 (V): CB 31.611 31.611 31.641 -0.030 RESID 11 (V): H 8.339 8.339 8.264 0.075 RESID 12 (I): N 119.461 119.461 119.482 -0.021 RESID 12 (I): HA 3.953 3.953 3.947 0.006 RESID 12 (I): CA 64.334 64.334 62.892 1.442 RESID 12 (I): CB 37.496 37.496 38.407 -0.912 RESID 12 (I): H 7.705 7.705 7.877 -0.172 RESID 13 (D): N 119.460 119.460 119.632 -0.172 RESID 13 (D): HA 4.384 4.384 4.521 -0.137 RESID 13 (D): CA 57.524 57.524 56.018 1.506 RESID 13 (D): CB 39.412 39.412 41.025 -1.613 RESID 13 (D): H 8.172 8.172 7.786 0.386 RESID 14 (H): N 116.421 116.421 118.164 -1.743 RESID 14 (H): HA 4.540 4.540 4.406 0.134 RESID 14 (H): CA 58.748 58.748 58.315 0.433 RESID 14 (H): CB 28.652 28.652 30.128 -1.476 RESID 14 (H): H 8.138 8.138 7.914 0.224 RESID 15 (I): N 119.970 119.970 119.535 0.435 RESID 15 (I): HA 3.808 3.808 3.797 0.011 RESID 15 (I): CA 65.404 65.404 62.791 2.612 RESID 15 (I): CB 37.787 37.787 36.687 1.100 RESID 15 (I): H 8.224 8.224 7.664 0.560 RESID 16 (L): N 118.635 118.635 121.850 -3.215 RESID 16 (L): HA 3.992 3.992 2.999 0.993 RESID 16 (L): CA 58.786 58.786 58.512 0.274 RESID 16 (L): H 8.480 8.480 7.657 0.823 RESID 17 (K): N 118.257 118.257 117.678 0.579 RESID 17 (K): HA 4.094 4.094 4.033 0.061 RESID 17 (K): CA 59.882 59.882 58.879 1.003 RESID 17 (K): CB 32.216 32.216 32.062 0.154 RESID 17 (K): H 8.098 8.098 7.804 0.294 RESID 18 (C): N 117.220 117.220 118.783 -1.563 RESID 18 (C): HA 4.329 4.329 4.255 0.074 RESID 18 (C): CA 63.218 63.218 61.985 1.233 RESID 18 (C): CB 26.822 26.822 26.748 0.074 RESID 18 (C): H 7.899 7.899 7.847 0.052 RESID 19 (V): N 118.929 118.929 119.547 -0.618 RESID 19 (V): HA 3.725 3.725 3.926 -0.201 RESID 19 (V): CA 67.080 67.080 64.993 2.087 RESID 19 (V): CB 32.057 32.057 31.927 0.130 RESID 19 (V): H 8.352 8.352 7.486 0.866 RESID 20 (F): N 120.244 120.244 119.840 0.404 RESID 20 (F): HA 4.274 4.274 4.299 -0.025 RESID 20 (F): CA 61.626 61.626 60.314 1.312 RESID 20 (F): CB 39.080 39.080 39.374 -0.294 RESID 20 (F): H 8.791 8.791 8.764 0.027 RESID 21 (D): N 118.761 118.761 120.451 -1.690 RESID 21 (D): HA 4.363 4.363 4.409 -0.046 RESID 21 (D): CA 57.517 57.517 57.318 0.199 RESID 21 (D): CB 40.068 40.068 40.786 -0.718 RESID 21 (D): H 8.705 8.705 7.890 0.815 RESID 22 (K): N 118.200 118.200 119.192 -0.992 RESID 22 (K): HA 4.194 4.194 4.034 0.160 RESID 22 (K): CA 58.593 58.593 58.308 0.285 RESID 22 (K): CB 32.299 32.299 32.065 0.234 RESID 22 (K): H 7.810 7.810 7.615 0.195 RESID 23 (I): N 118.534 118.534 119.484 -0.950 RESID 23 (I): HA 3.781 3.781 3.583 0.198 RESID 23 (I): CA 65.096 65.096 64.494 0.602 RESID 23 (I): H 8.351 8.351 7.524 0.827 RESID 24 (C): N 117.155 117.155 115.856 1.299 RESID 24 (C): HA 4.049 4.049 4.202 -0.153 RESID 24 (C): CA 63.499 63.499 61.314 2.185 RESID 24 (C): CB 26.626 26.626 27.699 -1.073 RESID 24 (C): H 8.203 8.203 7.594 0.609 RESID 25 (K): N 119.995 119.995 121.585 -1.590 RESID 25 (K): CA 58.762 58.762 58.545 0.217 RESID 25 (K): CB 32.385 32.385 32.369 0.016 RESID 25 (K): H 7.760 7.760 7.551 0.209 RESID 26 (I): N 119.168 119.168 118.247 0.921 RESID 26 (I): HA 3.974 3.974 3.964 0.010 RESID 26 (I): CA 64.106 64.106 64.374 -0.268 RESID 26 (I): CB 37.556 37.556 37.774 -0.218 RESID 26 (I): H 8.055 8.055 8.579 -0.524 RESID 27 (G): N 108.257 108.257 105.327 2.930 RESID 27 (G): CA 46.989 46.989 46.700 0.289 RESID 27 (G): H 8.568 8.568 7.909 0.659 RESID 28 (T): N 112.727 112.727 115.239 -2.512 RESID 28 (T): HA 3.912 3.912 4.366 -0.454 RESID 28 (T): CA 64.717 64.717 64.857 -0.140 RESID 28 (T): CB 69.375 69.375 69.472 -0.097 RESID 28 (T): H 8.059 8.059 7.497 0.562 RESID 29 (E): N 120.068 120.068 120.789 -0.721 RESID 29 (E): CA 57.604 57.604 58.380 -0.776 RESID 29 (E): CB 29.093 29.093 29.896 -0.803 RESID 29 (E): H 8.113 8.113 8.178 -0.065 RESID 30 (S): N 114.882 114.882 115.647 -0.765 RESID 30 (S): HA 4.374 4.374 4.205 0.169 RESID 30 (S): CA 60.353 60.353 60.780 -0.427 RESID 30 (S): H 8.060 8.060 7.687 0.373 RESID 31 (V): N 122.098 122.098 118.590 3.508 RESID 31 (V): HA 4.017 4.017 3.693 0.324 RESID 31 (V): CA 64.627 64.627 65.386 -0.759 RESID 31 (V): CB 31.985 31.985 31.456 0.529 RESID 31 (V): H 8.127 8.127 8.174 -0.047 RESID 32 (E): N 120.280 120.280 120.255 0.025 RESID 32 (E): HA 4.318 4.318 4.049 0.269 RESID 32 (E): CA 57.887 57.887 58.841 -0.954 RESID 32 (E): CB 28.653 28.653 29.365 -0.712 RESID 32 (E): H 8.243 8.243 7.520 0.723 RESID 33 (A): N 121.715 121.715 121.614 0.101 RESID 33 (A): HA 4.189 4.189 3.926 0.263 RESID 33 (A): CA 54.724 54.724 54.154 0.570 RESID 33 (A): CB 18.728 18.728 17.940 0.788 RESID 33 (A): H 8.218 8.218 7.508 0.710 RESID 34 (G): N 104.656 104.656 105.355 -0.699 RESID 34 (G): CA 47.074 47.074 46.084 0.990 RESID 34 (G): H 8.308 8.308 7.624 0.684 RESID 35 (R): N 119.958 119.958 121.695 -1.737 RESID 35 (R): HA 4.276 4.276 4.319 -0.043 RESID 35 (R): CA 58.025 58.025 56.274 1.751 RESID 35 (R): CB 30.289 30.289 29.845 0.444 RESID 35 (R): H 7.975 7.975 7.363 0.612 RESID 36 (L): N 118.931 118.931 121.117 -2.186 RESID 36 (L): HA 4.224 4.224 4.105 0.119 RESID 36 (L): CA 57.803 57.803 57.932 -0.129 RESID 36 (L): CB 42.193 42.193 41.927 0.266 RESID 36 (L): H 7.958 7.958 8.579 -0.621 RESID 37 (I): N 118.087 118.087 118.611 -0.524 RESID 37 (I): HA 3.931 3.931 3.731 0.200 RESID 37 (I): CA 63.859 63.859 63.612 0.247 RESID 37 (I): CB 38.039 38.039 36.762 1.277 RESID 37 (I): H 7.904 7.904 7.481 0.423 RESID 38 (E): N 120.989 120.989 119.767 1.222 RESID 38 (E): HA 4.231 4.231 3.945 0.286 RESID 38 (E): CA 58.445 58.445 59.802 -1.357 RESID 38 (E): CB 29.011 29.011 29.343 -0.332 RESID 38 (E): H 8.041 8.041 7.564 0.477 RESID 39 (L): N 120.111 120.111 118.867 1.244 RESID 39 (L): HA 4.271 4.271 4.069 0.202 RESID 39 (L): CA 57.411 57.411 57.516 -0.105 RESID 39 (L): CB 42.295 42.295 41.413 0.882 RESID 39 (L): H 8.173 8.173 7.699 0.474 RESID 40 (S): N 113.806 113.806 111.273 2.533 RESID 40 (S): HA 4.312 4.312 4.191 0.121 RESID 40 (S): CA 60.406 60.406 60.950 -0.544 RESID 40 (S): CB 63.646 63.646 63.150 0.496 RESID 40 (S): H 8.031 8.031 7.518 0.513 RESID 41 (Q): N 120.139 120.139 118.044 2.095 RESID 41 (Q): HA 4.396 4.396 4.228 0.168 RESID 41 (Q): CA 56.601 56.601 57.825 -1.224 RESID 41 (Q): CB 29.385 29.385 29.285 0.100 RESID 41 (Q): H 7.956 7.956 7.732 0.224 RESID 42 (E): N 119.728 119.728 115.234 4.494 RESID 42 (E): HA 4.373 4.373 4.350 0.023 RESID 42 (E): CA 57.089 57.089 56.865 0.224 RESID 42 (E): CB 29.355 29.355 31.908 -2.553 RESID 42 (E): H 8.114 8.114 8.686 -0.572 RESID 43 (G): N 108.655 108.655 107.970 0.685 RESID 43 (G): CA 45.623 45.623 45.413 0.210 RESID 43 (G): H 8.325 8.325 8.039 0.286 RESID 44 (G): N 107.872 107.872 108.173 -0.301 RESID 44 (G): CA 45.487 45.487 45.279 0.208 RESID 44 (G): H 8.105 8.105 7.952 0.153 RESID 48 (G): CA 45.395 45.395 44.064 1.331 RESID 49 (P): HA 4.469 4.469 4.513 -0.045 RESID 49 (P): CA 65.430 65.430 64.303 1.127 RESID 49 (P): CB 32.321 32.321 31.917 0.404 RESID 50 (L): N 116.864 116.864 118.251 -1.387 RESID 50 (L): HA 4.202 4.202 4.402 -0.200 RESID 50 (L): CA 57.549 57.549 55.311 2.238 RESID 50 (L): CB 41.699 41.699 39.947 1.752 RESID 50 (L): H 8.336 8.336 8.117 0.219 RESID 51 (Y): N 118.433 118.433 120.970 -2.537 RESID 51 (Y): HA 4.165 4.165 4.075 0.090 RESID 51 (Y): CA 61.034 61.034 61.131 -0.097 RESID 51 (Y): CB 38.484 38.484 37.358 1.126 RESID 51 (Y): H 7.765 7.765 7.892 -0.127 RESID 52 (F): N 117.945 117.945 118.902 -0.957 RESID 52 (F): HA 4.260 4.260 3.472 0.788 RESID 52 (F): CA 61.251 61.251 60.888 0.363 RESID 52 (F): CB 39.319 39.319 38.792 0.527 RESID 52 (F): H 7.873 7.873 7.397 0.476 RESID 53 (V): N 117.468 117.468 119.041 -1.573 RESID 53 (V): HA 3.652 3.652 3.342 0.310 RESID 53 (V): CA 66.298 66.298 64.732 1.566 RESID 53 (V): CB 31.810 31.810 31.326 0.484 RESID 53 (V): H 7.864 7.864 7.627 0.237 RESID 54 (V): N 116.929 116.929 120.650 -3.721 RESID 54 (V): HA 3.702 3.702 3.753 -0.051 RESID 54 (V): CA 66.067 66.067 66.337 -0.270 RESID 54 (V): CB 31.801 31.801 31.204 0.597 RESID 54 (V): H 7.958 7.958 8.412 -0.454 RESID 55 (N): N 115.543 115.543 116.872 -1.329 RESID 55 (N): HA 4.630 4.630 4.831 -0.201 RESID 55 (N): CA 55.460 55.460 55.073 0.387 RESID 55 (N): CB 39.929 39.929 39.451 0.478 RESID 55 (N): H 7.823 7.823 8.031 -0.208 RESID 56 (V): N 116.125 116.125 119.638 -3.513 RESID 56 (V): HA 4.097 4.097 3.660 0.437 RESID 56 (V): CA 64.139 64.139 65.593 -1.454 RESID 56 (V): CB 32.003 32.003 32.029 -0.026 RESID 56 (V): H 7.664 7.664 7.441 0.223 RESID 57 (I): N 116.872 116.872 118.921 -2.049 RESID 57 (I): HA 4.009 4.009 3.665 0.344 RESID 57 (I): CA 63.550 63.550 64.287 -0.737 RESID 57 (I): CB 37.763 37.763 37.539 0.224 RESID 57 (I): H 7.587 7.587 7.618 -0.031 RESID 58 (E): N 118.190 118.190 120.685 -2.495 RESID 58 (E): HA 4.199 4.199 4.080 0.119 RESID 58 (E): CA 60.305 60.305 61.900 -1.595 RESID 58 (E): H 8.114 8.114 7.853 0.261 RESID 59 (P): HA 4.509 4.509 4.314 0.195 RESID 59 (P): CA 65.562 65.562 65.269 0.292 RESID 59 (P): CB 31.466 31.466 31.262 0.204 RESID 60 (C): N 115.035 115.035 117.631 -2.596 RESID 60 (C): HA 4.268 4.268 4.129 0.139 RESID 60 (C): CA 62.113 62.113 63.391 -1.278 RESID 60 (C): CB 26.990 26.990 27.580 -0.590 RESID 60 (C): H 7.913 7.913 7.521 0.392 RESID 61 (K): N 121.184 121.184 120.779 0.405 RESID 61 (K): HA 4.272 4.272 3.994 0.278 RESID 61 (K): CA 59.089 59.089 60.081 -0.992 RESID 61 (K): CB 32.428 32.428 32.152 0.276 RESID 61 (K): H 8.197 8.197 8.171 0.026 RESID 62 (K): N 118.253 118.253 117.787 0.466 RESID 62 (K): CA 57.844 57.844 58.962 -1.118 RESID 62 (K): CB 32.090 32.090 32.195 -0.105 RESID 62 (K): H 7.982 7.982 7.869 0.113 RESID 63 (F): N 118.763 118.763 117.095 1.668 RESID 63 (F): HA 4.255 4.255 4.592 -0.337 RESID 63 (F): CA 60.534 60.534 59.209 1.325 RESID 63 (F): CB 39.150 39.150 39.618 -0.468 RESID 63 (F): H 8.155 8.155 7.582 0.573 RESID 64 (S): N 114.881 114.881 117.640 -2.759 RESID 64 (S): HA 4.268 4.268 3.730 0.538 RESID 64 (S): CA 61.588 61.588 61.838 -0.250 RESID 64 (S): CB 63.175 63.175 63.002 0.173 RESID 64 (S): H 8.218 8.218 8.049 0.169 RESID 65 (E): N 120.937 120.937 121.045 -0.108 RESID 65 (E): HA 4.284 4.284 4.038 0.246 RESID 65 (E): CA 58.211 58.211 58.962 -0.751 RESID 65 (E): CB 28.962 28.962 29.403 -0.441 RESID 65 (E): H 8.067 8.067 7.848 0.219 RESID 66 (L): N 118.904 118.904 119.115 -0.211 RESID 66 (L): HA 4.263 4.263 4.071 0.192 RESID 66 (L): CA 57.222 57.222 57.133 0.089 RESID 66 (L): CB 42.325 42.325 41.462 0.863 RESID 66 (L): H 8.003 8.003 8.005 -0.002 RESID 67 (T): N 108.190 108.190 112.959 -4.769 RESID 67 (T): HA 4.043 4.043 4.138 -0.095 RESID 67 (T): CA 64.579 64.579 66.405 -1.826 RESID 67 (T): CB 69.410 69.410 68.419 0.991 RESID 67 (T): H 7.783 7.783 7.657 0.126 RESID 68 (G): N 108.141 108.141 107.309 0.832 RESID 68 (G): CA 46.244 46.244 45.405 0.839 RESID 68 (G): H 7.964 7.964 7.601 0.363 RESID 69 (L): N 120.124 120.124 121.103 -0.979 RESID 69 (L): HA 4.352 4.352 4.601 -0.249 RESID 69 (L): CA 56.486 56.486 55.897 0.589 RESID 69 (L): CB 42.374 42.374 42.567 -0.193 RESID 69 (L): H 7.749 7.749 7.559 0.190 RESID 70 (V): N 115.546 115.546 117.933 -2.387 RESID 70 (V): HA 3.935 3.935 3.896 0.039 RESID 70 (V): CA 63.630 63.630 64.876 -1.246 RESID 70 (V): CB 32.264 32.264 32.206 0.058 RESID 70 (V): H 7.607 7.607 7.568 0.039 RESID 71 (F): N 119.035 119.035 116.778 2.257 RESID 71 (F): HA 4.558 4.558 4.413 0.145 RESID 71 (F): CA 58.547 58.547 58.979 -0.432 RESID 71 (F): CB 39.300 39.300 39.531 -0.231 RESID 71 (F): H 7.618 7.618 8.068 -0.450 RESID 72 (Y): N 118.365 118.365 118.159 0.206 RESID 72 (Y): HA 4.579 4.579 4.614 -0.035 RESID 72 (Y): CA 58.097 58.097 59.277 -1.180 RESID 72 (Y): CB 39.244 39.244 40.773 -1.530 RESID 72 (Y): H 7.740 7.740 7.610 0.130 RESID 73 (L): N 121.184 121.184 122.802 -1.618 RESID 73 (L): HA 4.575 4.575 4.789 -0.214 RESID 73 (L): CA 53.549 53.549 51.525 2.024 RESID 73 (L): CB 42.081 42.081 42.802 -0.721 RESID 73 (L): H 7.713 7.713 7.883 -0.170 RESID 74 (P): HA 4.638 4.638 4.575 0.063 RESID 74 (P): CA 63.204 63.204 62.831 0.372 RESID 74 (P): CB 31.681 31.681 32.484 -0.803 RESID 75 (T): N 113.231 113.231 116.115 -2.884 RESID 75 (T): HA 4.339 4.339 4.495 -0.156 RESID 75 (T): CA 62.684 62.684 62.907 -0.224 RESID 75 (T): H 8.217 8.217 8.230 -0.013 RESID 76 (D): N 120.892 120.892 117.386 3.506 RESID 76 (D): HA 4.790 4.790 4.644 0.146 RESID 76 (D): CA 54.239 54.239 53.587 0.652 RESID 76 (D): CB 40.315 40.315 42.039 -1.724 RESID 76 (D): H 8.406 8.406 7.653 0.753 RESID 77 (S): N 115.861 115.861 114.334 1.527 RESID 77 (S): HA 4.345 4.345 4.303 0.042 RESID 77 (S): CA 60.528 60.528 59.342 1.186 RESID 77 (S): CB 63.812 63.812 63.782 0.030 RESID 77 (S): H 8.238 8.238 8.460 -0.222 RESID 78 (G): N 110.440 110.440 106.945 3.495 RESID 78 (G): CA 46.653 46.653 44.955 1.698 RESID 78 (G): H 8.570 8.570 7.778 0.792 RESID 79 (E): N 121.242 121.242 121.887 -0.645 RESID 79 (E): HA 4.320 4.320 4.085 0.235 RESID 79 (E): CA 58.018 58.018 59.377 -1.359 RESID 79 (E): CB 29.082 29.082 29.818 -0.736 RESID 79 (E): H 8.237 8.237 8.517 -0.280 RESID 80 (K): N 119.708 119.708 118.810 0.898 RESID 80 (K): HA 4.319 4.319 4.169 0.150 RESID 80 (K): CA 57.881 57.881 58.606 -0.725 RESID 80 (K): CB 32.746 32.746 31.610 1.136 RESID 80 (K): H 8.252 8.252 8.572 -0.320 RESID 81 (M): N 119.849 119.849 116.968 2.881 RESID 81 (M): HA 4.367 4.367 4.331 0.036 RESID 81 (M): CA 57.845 57.845 58.885 -1.040 RESID 81 (M): CB 32.658 32.658 32.263 0.395 RESID 81 (M): H 8.419 8.419 7.683 0.736 RESID 82 (T): N 114.947 114.947 115.411 -0.464 RESID 82 (T): HA 4.132 4.132 4.001 0.131 RESID 82 (T): CA 65.377 65.377 65.956 -0.579 RESID 82 (T): CB 69.035 69.035 68.229 0.806 RESID 82 (T): H 8.115 8.115 8.318 -0.203 RESID 83 (E): N 121.416 121.416 119.118 2.298 RESID 83 (E): HA 4.373 4.373 4.250 0.123 RESID 83 (E): CA 58.064 58.064 58.426 -0.362 RESID 83 (E): CB 28.942 28.942 29.758 -0.816 RESID 83 (E): H 8.336 8.336 7.839 0.497 RESID 84 (S): N 115.783 115.783 114.133 1.650 RESID 84 (S): HA 4.278 4.278 4.478 -0.200 RESID 84 (S): CA 61.685 61.685 60.723 0.962 RESID 84 (S): H 8.191 8.191 8.106 0.085 RESID 85 (K): N 121.318 121.318 122.696 -1.378 RESID 85 (K): HA 4.085 4.085 4.019 0.066 RESID 85 (K): CA 59.788 59.788 59.156 0.632 RESID 85 (K): CB 32.430 32.430 32.228 0.202 RESID 85 (K): H 8.113 8.113 7.479 0.634 RESID 86 (S): N 115.042 115.042 114.280 0.762 RESID 86 (S): HA 4.389 4.389 4.244 0.145 RESID 86 (S): CA 61.437 61.437 60.662 0.775 RESID 86 (S): CB 63.116 63.116 62.695 0.421 RESID 86 (S): H 8.066 8.066 7.833 0.233 RESID 87 (V): N 122.920 122.920 120.594 2.326 RESID 87 (V): HA 4.380 4.380 3.888 0.492 RESID 87 (V): CA 66.123 66.123 64.698 1.425 RESID 87 (V): CB 31.379 31.379 31.271 0.108 RESID 87 (V): H 8.103 8.103 7.327 0.776 RESID 88 (L): N 119.501 119.501 119.741 -0.240 RESID 88 (L): HA 4.122 4.122 4.019 0.103 RESID 88 (L): CA 57.906 57.906 57.421 0.485 RESID 88 (L): CB 41.944 41.944 41.363 0.581 RESID 88 (L): H 8.146 8.146 7.813 0.333 RESID 89 (K): N 120.285 120.285 119.779 0.506 RESID 89 (K): HA 4.095 4.095 4.084 0.011 RESID 89 (K): CA 59.887 59.887 59.285 0.602 RESID 89 (K): CB 32.226 32.226 32.502 -0.276 RESID 89 (K): H 8.245 8.245 7.569 0.676 RESID 90 (S): N 115.131 115.131 114.395 0.736 RESID 90 (S): HA 4.362 4.362 4.337 0.025 RESID 90 (S): CA 61.815 61.815 60.851 0.964 RESID 90 (S): H 8.037 8.037 7.813 0.224 RESID 91 (L): N 120.855 120.855 122.271 -1.416 RESID 91 (L): HA 4.148 4.148 4.296 -0.148 RESID 91 (L): CA 58.413 58.413 57.464 0.949 RESID 91 (L): CB 42.175 42.175 41.855 0.320 RESID 91 (L): H 8.445 8.445 7.242 1.203 RESID 92 (T): N 112.933 112.933 115.598 -2.665 RESID 92 (T): HA 3.904 3.904 3.916 -0.012 RESID 92 (T): CA 67.390 67.390 66.322 1.068 RESID 92 (T): CB 69.367 69.367 68.126 1.241 RESID 92 (T): H 8.383 8.383 7.595 0.788 RESID 93 (E): N 120.387 120.387 120.210 0.177 RESID 93 (E): CA 59.487 59.487 59.601 -0.114 RESID 93 (E): CB 29.145 29.145 29.480 -0.335 RESID 93 (E): H 7.971 7.971 8.272 -0.301 RESID 94 (K): N 118.470 118.470 117.475 0.995 RESID 94 (K): HA 4.166 4.166 4.158 0.008 RESID 94 (K): CA 59.046 59.046 57.891 1.155 RESID 94 (K): CB 32.347 32.347 32.583 -0.236 RESID 94 (K): H 7.804 7.804 7.824 -0.020 RESID 95 (L): N 118.397 118.397 118.725 -0.328 RESID 95 (L): HA 4.159 4.159 4.252 -0.093 RESID 95 (L): CA 57.877 57.877 56.522 1.355 RESID 95 (L): CB 41.949 41.949 42.056 -0.107 RESID 95 (L): H 8.256 8.256 7.379 0.877 RESID 96 (K): N 117.747 117.747 119.646 -1.899 RESID 96 (K): HA 3.940 3.940 4.015 -0.075 RESID 96 (K): CA 60.282 60.282 59.547 0.735 RESID 96 (K): CB 32.349 32.349 31.874 0.475 RESID 96 (K): H 8.105 8.105 8.557 -0.452 RESID 97 (K): N 116.451 116.451 119.499 -3.048 RESID 97 (K): HA 4.167 4.167 4.181 -0.014 RESID 97 (K): CA 58.543 58.543 57.562 0.981 RESID 97 (K): CB 32.151 32.151 31.987 0.164 RESID 97 (K): H 7.520 7.520 7.757 -0.237 RESID 98 (I): N 117.587 117.587 122.107 -4.520 RESID 98 (I): HA 3.930 3.930 3.746 0.184 RESID 98 (I): CA 64.299 64.299 63.798 0.501 RESID 98 (I): CB 37.749 37.749 38.054 -0.305 RESID 98 (I): H 7.782 7.782 7.531 0.251 RESID 99 (V): N 116.989 116.989 117.875 -0.886 RESID 99 (V): HA 3.825 3.825 3.625 0.200 RESID 99 (V): CA 65.963 65.963 65.293 0.670 RESID 99 (V): CB 31.482 31.482 31.430 0.052 RESID 99 (V): H 7.917 7.917 7.429 0.488 RESID 100 (E): N 116.782 116.782 118.278 -1.496 RESID 100 (E): HA 4.213 4.213 4.188 0.025 RESID 100 (E): CA 57.974 57.974 57.878 0.096 RESID 100 (E): CB 28.923 28.923 30.436 -1.513 RESID 100 (E): H 7.702 7.702 7.922 -0.220 RESID 101 (L): N 118.218 118.218 119.277 -1.059 RESID 101 (L): HA 4.155 4.155 4.312 -0.157 RESID 101 (L): CA 55.736 55.736 56.546 -0.810 RESID 101 (L): CB 43.039 43.039 43.594 -0.555 RESID 101 (L): H 7.751 7.751 7.747 0.004 RESID 102 (I): N 119.412 119.412 117.664 1.748 RESID 102 (I): HA 3.727 3.727 4.422 -0.695 RESID 102 (I): CA 61.809 61.809 58.739 3.071 RESID 102 (I): H 7.559 7.559 7.744 -0.185 RESID 103 (P): HA 4.587 4.587 4.614 -0.027 RESID 103 (P): CA 64.289 64.289 62.896 1.393 RESID 103 (P): CB 31.886 31.886 30.586 1.300 RESID 104 (S): N 112.794 112.794 120.451 -7.657 RESID 104 (S): HA 4.571 4.571 4.162 0.409 RESID 104 (S): CA 59.286 59.286 60.130 -0.844 RESID 104 (S): CB 63.849 63.849 63.464 0.385 RESID 104 (S): H 8.100 8.100 8.498 -0.398 RESID 105 (T): N 114.655 114.655 109.704 4.951 RESID 105 (T): HA 4.318 4.318 4.583 -0.265 RESID 105 (T): CA 64.056 64.056 61.222 2.834 RESID 105 (T): CB 69.861 69.861 71.931 -2.071 RESID 105 (T): H 8.186 8.186 7.764 0.422 RESID 106 (S): N 116.165 116.165 116.286 -0.121 RESID 106 (S): HA 4.344 4.344 4.522 -0.178 RESID 106 (S): CA 60.864 60.864 59.328 1.536 RESID 106 (S): CB 63.462 63.462 62.998 0.464 RESID 106 (S): H 8.200 8.200 8.541 -0.341 RESID 107 (S): N 116.732 116.732 116.620 0.112 RESID 107 (S): HA 4.413 4.413 4.344 0.069 RESID 107 (S): CA 60.051 60.051 60.466 -0.415 RESID 107 (S): CB 63.921 63.921 63.425 0.496 RESID 107 (S): H 8.114 8.114 8.072 0.042 RESID 108 (A): N 122.523 122.523 123.289 -0.766 RESID 108 (A): HA 4.434 4.434 4.349 0.085 RESID 108 (A): CA 53.482 53.482 54.128 -0.646 RESID 108 (A): CB 19.331 19.331 18.661 0.670 RESID 108 (A): H 8.022 8.022 7.498 0.524 RESID 109 (V): N 117.146 117.146 120.154 -3.008 RESID 109 (V): HA 3.788 3.788 3.781 0.007 RESID 109 (V): CA 66.835 66.835 68.149 -1.314 RESID 109 (V): H 7.829 7.829 7.954 -0.125 RESID 110 (P): HA 4.480 4.480 4.349 0.131 RESID 110 (P): CA 65.445 65.445 65.149 0.296 RESID 110 (P): CB 31.379 31.379 31.392 -0.013 RESID 111 (L): N 117.393 117.393 119.017 -1.624 RESID 111 (L): HA 4.213 4.213 4.264 -0.051 RESID 111 (L): CA 57.782 57.782 56.757 1.025 RESID 111 (L): CB 42.448 42.448 42.299 0.149 RESID 111 (L): H 7.538 7.538 7.071 0.467 RESID 112 (I): N 117.001 117.001 120.559 -3.558 RESID 112 (I): HA 4.001 4.001 3.847 0.154 RESID 112 (I): CA 64.626 64.626 64.877 -0.251 RESID 112 (I): H 8.118 8.118 8.762 -0.644 RESID 113 (G): N 106.840 106.840 107.014 -0.174 RESID 113 (G): CA 47.772 47.772 46.939 0.833 RESID 113 (G): H 8.409 8.409 8.155 0.254 RESID 114 (K): N 120.736 120.736 121.993 -1.257 RESID 114 (K): HA 4.120 4.120 4.163 -0.043 RESID 114 (K): CA 59.138 59.138 58.784 0.354 RESID 114 (K): H 7.847 7.847 7.895 -0.048 RESID 115 (Y): N 117.055 117.055 119.531 -2.476 RESID 115 (Y): HA 4.272 4.272 4.240 0.032 RESID 115 (Y): CA 60.430 60.430 61.715 -1.285 RESID 115 (Y): H 7.891 7.891 7.521 0.370 RESID 116 (M): H 8.170 8.170 8.755 -0.586 RESID 117 (L): N 117.768 117.768 119.414 -1.646 RESID 117 (L): HA 3.909 3.909 4.064 -0.155 RESID 117 (L): CA 58.594 58.594 57.475 1.119 RESID 117 (L): CB 41.336 41.336 41.827 -0.491 RESID 117 (L): H 7.781 7.781 7.598 0.183 RESID 118 (F): N 118.204 118.204 119.152 -0.948 RESID 118 (F): HA 4.428 4.428 4.101 0.327 RESID 118 (F): CA 60.735 60.735 62.113 -1.378 RESID 118 (F): H 8.024 8.024 7.962 0.062 RESID 119 (T): N 114.941 114.941 113.645 1.296 RESID 119 (T): HA 3.972 3.972 4.187 -0.215 RESID 119 (T): CA 67.518 67.518 66.490 1.028 RESID 119 (T): CB 69.194 69.194 68.567 0.628 RESID 119 (T): H 8.171 8.171 7.900 0.271 RESID 120 (K): N 121.758 121.758 121.387 0.371 RESID 120 (K): HA 3.980 3.980 4.109 -0.129 RESID 120 (K): CA 60.810 60.810 59.184 1.626 RESID 120 (K): CB 32.515 32.515 32.243 0.272 RESID 120 (K): H 8.359 8.359 7.314 1.045 RESID 121 (E): N 117.504 117.504 119.064 -1.560 RESID 121 (E): HA 4.214 4.214 4.120 0.094 RESID 121 (E): CA 59.240 59.240 58.629 0.611 RESID 121 (E): CB 28.383 28.383 29.696 -1.313 RESID 121 (E): H 8.222 8.222 8.140 0.082 RESID 122 (F): N 121.586 121.586 120.759 0.827 RESID 122 (F): HA 4.294 4.294 4.188 0.106 RESID 122 (F): CA 61.574 61.574 61.187 0.387 RESID 122 (F): CB 39.359 39.359 39.251 0.108 RESID 122 (F): H 8.562 8.562 7.837 0.725 RESID 123 (V): N 121.558 121.558 118.858 2.700 RESID 123 (V): HA 3.516 3.516 3.765 -0.249 RESID 123 (V): CA 67.608 67.608 66.175 1.433 RESID 123 (V): CB 31.461 31.461 30.703 0.758 RESID 123 (V): H 8.784 8.784 7.695 1.089 RESID 124 (E): N 118.314 118.314 120.380 -2.066 RESID 124 (E): HA 4.042 4.042 4.050 -0.008 RESID 124 (E): CA 60.207 60.207 58.948 1.259 RESID 124 (E): CB 28.425 28.425 28.930 -0.505 RESID 124 (E): H 8.564 8.564 7.698 0.866 RESID 125 (S): N 114.779 114.779 115.401 -0.622 RESID 125 (S): HA 4.265 4.265 4.100 0.165 RESID 125 (S): CA 62.342 62.342 61.165 1.177 RESID 125 (S): CB 63.162 63.162 62.778 0.384 RESID 125 (S): H 8.348 8.348 7.990 0.358 RESID 126 (S): N 118.464 118.464 117.726 0.738 RESID 126 (S): HA 4.069 4.069 4.312 -0.243 RESID 126 (S): CA 62.846 62.846 62.121 0.725 RESID 126 (S): H 8.144 8.144 7.790 0.354 RESID 127 (I): N 124.705 124.705 117.719 6.986 RESID 127 (I): HA 3.681 3.681 4.250 -0.569 RESID 127 (I): CA 65.641 65.641 63.233 2.408 RESID 127 (I): CB 38.034 38.034 37.792 0.242 RESID 127 (I): H 8.280 8.280 7.552 0.728 RESID 128 (K): N 119.907 119.907 121.057 -1.150 RESID 128 (K): CA 59.885 59.885 59.448 0.437 RESID 128 (K): CB 32.248 32.248 32.646 -0.398 RESID 128 (K): H 7.741 7.741 7.647 0.094 RESID 129 (I): N 118.807 118.807 117.545 1.262 RESID 129 (I): HA 4.107 4.107 3.926 0.181 RESID 129 (I): CA 64.392 64.392 64.806 -0.414 RESID 129 (I): CB 38.050 38.050 38.662 -0.612 RESID 129 (I): H 8.215 8.215 8.226 -0.011 RESID 130 (T): N 117.328 117.328 113.189 4.139 RESID 130 (T): HA 3.921 3.921 3.932 -0.011 RESID 130 (T): CA 68.210 68.210 66.022 2.188 RESID 130 (T): H 7.988 7.988 7.924 0.064 RESID 131 (E): N 118.968 118.968 121.432 -2.464 RESID 131 (E): HA 3.978 3.978 4.072 -0.094 RESID 131 (E): CA 59.600 59.600 58.621 0.979 RESID 131 (E): H 8.439 8.439 7.744 0.695 RESID 132 (E): N 118.712 118.712 118.872 -0.160 RESID 132 (E): HA 4.226 4.226 4.275 -0.049 RESID 132 (E): CA 59.267 59.267 58.211 1.056 RESID 132 (E): CB 28.619 28.619 30.162 -1.542 RESID 132 (E): H 7.987 7.987 7.814 0.173 RESID 133 (V): N 120.060 120.060 120.807 -0.747 RESID 133 (V): HA 3.867 3.867 3.756 0.111 RESID 133 (V): CA 66.330 66.330 65.260 1.070 RESID 133 (V): CB 32.156 32.156 31.678 0.478 RESID 133 (V): H 8.341 8.341 7.526 0.815 RESID 134 (I): N 119.699 119.699 116.074 3.625 RESID 134 (I): HA 3.860 3.860 3.895 -0.035 RESID 134 (I): CA 65.184 65.184 63.294 1.890 RESID 134 (I): CB 37.902 37.902 37.292 0.610 RESID 134 (I): H 8.331 8.331 7.462 0.869 RESID 135 (N): N 117.396 117.396 118.174 -0.778 RESID 135 (N): HA 4.675 4.675 4.432 0.243 RESID 135 (N): CA 55.505 55.505 56.309 -0.805 RESID 135 (N): CB 39.127 39.127 38.442 0.685 RESID 135 (N): H 8.318 8.318 8.278 0.040 RESID 136 (T): N 111.419 111.419 113.157 -1.738 RESID 136 (T): HA 4.308 4.308 4.409 -0.101 RESID 136 (T): CA 63.872 63.872 65.582 -1.710 RESID 136 (T): CB 69.779 69.779 69.486 0.293 RESID 136 (T): H 8.006 8.006 7.795 0.211 RESID 137 (H): N 118.612 118.612 119.017 -0.405 RESID 137 (H): HA 4.703 4.703 4.374 0.329 RESID 137 (H): CA 56.460 56.460 58.934 -2.474 RESID 137 (H): CB 28.712 28.712 29.600 -0.888 RESID 137 (H): H 8.013 8.013 7.779 0.234 RESID 138 (H): N 118.709 118.709 117.483 1.226 RESID 138 (H): HA 4.826 4.826 4.464 0.362 RESID 138 (H): CA 55.514 55.514 58.230 -2.716 RESID 138 (H): CB 29.246 29.246 31.068 -1.822 RESID 138 (H): H 8.169 8.169 8.072 0.097 RESID 139 (R): N 123.025 123.025 119.402 3.623 RESID 139 (R): HA 4.566 4.566 4.078 0.488 RESID 139 (R): CA 56.394 56.394 58.348 -1.954 RESID 139 (R): CB 31.021 31.021 31.118 -0.097 RESID 139 (R): H 8.419 8.419 7.842 0.577 N HA C CA CB H RESID 9 (A): -2.197 -0.068 ----- 0.453 -1.407 0.163 RESID 10 (M): 1.600 0.013 ----- -0.112 -0.361 0.198 RESID 11 (V): 3.327 -0.116 ----- 0.840 -0.030 0.075 RESID 12 (I): -0.021 0.006 ----- 1.442 -0.912 -0.172 RESID 13 (D): -0.172 -0.137 ----- 1.506 -1.613 0.386 RESID 14 (H): -1.743 0.134 ----- 0.433 -1.476 0.224 RESID 15 (I): 0.435 0.011 ----- 2.612 1.100 0.560 RESID 16 (L): -3.215 0.993 ----- 0.274 ----- 0.823 RESID 17 (K): 0.579 0.061 ----- 1.003 0.154 0.294 RESID 18 (C): -1.563 0.074 ----- 1.233 0.074 0.052 RESID 19 (V): -0.618 -0.201 ----- 2.087 0.130 0.866 RESID 20 (F): 0.404 -0.025 ----- 1.312 -0.294 0.027 RESID 21 (D): -1.690 -0.046 ----- 0.199 -0.718 0.815 RESID 22 (K): -0.992 0.160 ----- 0.285 0.234 0.195 RESID 23 (I): -0.950 0.198 ----- 0.602 ----- 0.827 RESID 24 (C): 1.299 -0.153 ----- 2.185 -1.073 0.609 RESID 25 (K): -1.590 ----- ----- 0.217 0.016 0.209 RESID 26 (I): 0.921 0.010 ----- -0.268 -0.218 -0.524 RESID 27 (G): 2.930 ----- ----- 0.289 ----- 0.659 RESID 28 (T): -2.512 -0.454 ----- -0.140 -0.097 0.562 RESID 29 (E): -0.721 ----- ----- -0.776 -0.803 -0.065 RESID 30 (S): -0.765 0.169 ----- -0.427 ----- 0.373 RESID 31 (V): 3.508 0.324 ----- -0.759 0.529 -0.047 RESID 32 (E): 0.025 0.269 ----- -0.954 -0.712 0.723 RESID 33 (A): 0.101 0.263 ----- 0.570 0.788 0.710 RESID 34 (G): -0.699 ----- ----- 0.990 ----- 0.684 RESID 35 (R): -1.737 -0.043 ----- 1.751 0.444 0.612 RESID 36 (L): -2.186 0.119 ----- -0.129 0.266 -0.621 RESID 37 (I): -0.524 0.200 ----- 0.247 1.277 0.423 RESID 38 (E): 1.222 0.286 ----- -1.357 -0.332 0.477 RESID 39 (L): 1.244 0.202 ----- -0.105 0.882 0.474 RESID 40 (S): 2.533 0.121 ----- -0.544 0.496 0.513 RESID 41 (Q): 2.095 0.168 ----- -1.224 0.100 0.224 RESID 42 (E): 4.494 0.023 ----- 0.224 -2.553 -0.572 RESID 43 (G): 0.685 ----- ----- 0.210 ----- 0.286 RESID 44 (G): -0.301 ----- ----- 0.208 ----- 0.153 RESID 48 (G): ----- ----- ----- 1.331 ----- ----- RESID 49 (P): ----- -0.045 ----- 1.127 0.404 ----- RESID 50 (L): -1.387 -0.200 ----- 2.238 1.752 0.219 RESID 51 (Y): -2.537 0.090 ----- -0.097 1.126 -0.127 RESID 52 (F): -0.957 0.788 ----- 0.363 0.527 0.476 RESID 53 (V): -1.573 0.310 ----- 1.566 0.484 0.237 RESID 54 (V): -3.721 -0.051 ----- -0.270 0.597 -0.454 RESID 55 (N): -1.329 -0.201 ----- 0.387 0.478 -0.208 RESID 56 (V): -3.513 0.437 ----- -1.454 -0.026 0.223 RESID 57 (I): -2.049 0.344 ----- -0.737 0.224 -0.031 RESID 58 (E): -2.495 0.119 ----- -1.595 ----- 0.261 RESID 59 (P): ----- 0.195 ----- 0.292 0.204 ----- RESID 60 (C): -2.596 0.139 ----- -1.278 -0.590 0.392 RESID 61 (K): 0.405 0.278 ----- -0.992 0.276 0.026 RESID 62 (K): 0.466 ----- ----- -1.118 -0.105 0.113 RESID 63 (F): 1.668 -0.337 ----- 1.325 -0.468 0.573 RESID 64 (S): -2.759 0.538 ----- -0.250 0.173 0.169 RESID 65 (E): -0.108 0.246 ----- -0.751 -0.441 0.219 RESID 66 (L): -0.211 0.192 ----- 0.089 0.863 -0.002 RESID 67 (T): -4.769 -0.095 ----- -1.826 0.991 0.126 RESID 68 (G): 0.832 ----- ----- 0.839 ----- 0.363 RESID 69 (L): -0.979 -0.249 ----- 0.589 -0.193 0.190 RESID 70 (V): -2.387 0.039 ----- -1.246 0.058 0.039 RESID 71 (F): 2.257 0.145 ----- -0.432 -0.231 -0.450 RESID 72 (Y): 0.206 -0.035 ----- -1.180 -1.530 0.130 RESID 73 (L): -1.618 -0.214 ----- 2.024 -0.721 -0.170 RESID 74 (P): ----- 0.063 ----- 0.372 -0.803 ----- RESID 75 (T): -2.884 -0.156 ----- -0.224 ----- -0.013 RESID 76 (D): 3.506 0.146 ----- 0.652 -1.724 0.753 RESID 77 (S): 1.527 0.042 ----- 1.186 0.030 -0.222 RESID 78 (G): 3.495 ----- ----- 1.698 ----- 0.792 RESID 79 (E): -0.645 0.235 ----- -1.359 -0.736 -0.280 RESID 80 (K): 0.898 0.150 ----- -0.725 1.136 -0.320 RESID 81 (M): 2.881 0.036 ----- -1.040 0.395 0.736 RESID 82 (T): -0.464 0.131 ----- -0.579 0.806 -0.203 RESID 83 (E): 2.298 0.123 ----- -0.362 -0.816 0.497 RESID 84 (S): 1.650 -0.200 ----- 0.962 ----- 0.085 RESID 85 (K): -1.378 0.066 ----- 0.632 0.202 0.634 RESID 86 (S): 0.762 0.145 ----- 0.775 0.421 0.233 RESID 87 (V): 2.326 0.492 ----- 1.425 0.108 0.776 RESID 88 (L): -0.240 0.103 ----- 0.485 0.581 0.333 RESID 89 (K): 0.506 0.011 ----- 0.602 -0.276 0.676 RESID 90 (S): 0.736 0.025 ----- 0.964 ----- 0.224 RESID 91 (L): -1.416 -0.148 ----- 0.949 0.320 1.203 RESID 92 (T): -2.665 -0.012 ----- 1.068 1.241 0.788 RESID 93 (E): 0.177 ----- ----- -0.114 -0.335 -0.301 RESID 94 (K): 0.995 0.008 ----- 1.155 -0.236 -0.020 RESID 95 (L): -0.328 -0.093 ----- 1.355 -0.107 0.877 RESID 96 (K): -1.899 -0.075 ----- 0.735 0.475 -0.452 RESID 97 (K): -3.048 -0.014 ----- 0.981 0.164 -0.237 RESID 98 (I): -4.520 0.184 ----- 0.501 -0.305 0.251 RESID 99 (V): -0.886 0.200 ----- 0.670 0.052 0.488 RESID 100 (E): -1.496 0.025 ----- 0.096 -1.513 -0.220 RESID 101 (L): -1.059 -0.157 ----- -0.810 -0.555 0.004 RESID 102 (I): 1.748 -0.695 ----- 3.071 ----- -0.185 RESID 103 (P): ----- -0.027 ----- 1.393 1.300 ----- RESID 104 (S): -7.657 0.409 ----- -0.844 0.385 -0.398 RESID 105 (T): 4.951 -0.265 ----- 2.834 -2.071 0.422 RESID 106 (S): -0.121 -0.178 ----- 1.536 0.464 -0.341 RESID 107 (S): 0.112 0.069 ----- -0.415 0.496 0.042 RESID 108 (A): -0.766 0.085 ----- -0.646 0.670 0.524 RESID 109 (V): -3.008 0.007 ----- -1.314 ----- -0.125 RESID 110 (P): ----- 0.131 ----- 0.296 -0.013 ----- RESID 111 (L): -1.624 -0.051 ----- 1.025 0.149 0.467 RESID 112 (I): -3.558 0.154 ----- -0.251 ----- -0.644 RESID 113 (G): -0.174 ----- ----- 0.833 ----- 0.254 RESID 114 (K): -1.257 -0.043 ----- 0.354 ----- -0.048 RESID 115 (Y): -2.476 0.032 ----- -1.285 ----- 0.370 RESID 116 (M): ----- ----- ----- ----- ----- -0.586 RESID 117 (L): -1.646 -0.155 ----- 1.119 -0.491 0.183 RESID 118 (F): -0.948 0.327 ----- -1.378 ----- 0.062 RESID 119 (T): 1.296 -0.215 ----- 1.028 0.628 0.271 RESID 120 (K): 0.371 -0.129 ----- 1.626 0.272 1.045 RESID 121 (E): -1.560 0.094 ----- 0.611 -1.313 0.082 RESID 122 (F): 0.827 0.106 ----- 0.387 0.108 0.725 RESID 123 (V): 2.700 -0.249 ----- 1.433 0.758 1.089 RESID 124 (E): -2.066 -0.008 ----- 1.259 -0.505 0.866 RESID 125 (S): -0.622 0.165 ----- 1.177 0.384 0.358 RESID 126 (S): 0.738 -0.243 ----- 0.725 ----- 0.354 RESID 127 (I): 6.986 -0.569 ----- 2.408 0.242 0.728 RESID 128 (K): -1.150 ----- ----- 0.437 -0.398 0.094 RESID 129 (I): 1.262 0.181 ----- -0.414 -0.612 -0.011 RESID 130 (T): 4.139 -0.011 ----- 2.188 ----- 0.064 RESID 131 (E): -2.464 -0.094 ----- 0.979 ----- 0.695 RESID 132 (E): -0.160 -0.049 ----- 1.056 -1.542 0.173 RESID 133 (V): -0.747 0.111 ----- 1.070 0.478 0.815 RESID 134 (I): 3.625 -0.035 ----- 1.890 0.610 0.869 RESID 135 (N): -0.778 0.243 ----- -0.805 0.685 0.040 RESID 136 (T): -1.738 -0.101 ----- -1.710 0.293 0.211 RESID 137 (H): -0.405 0.329 ----- -2.474 -0.888 0.234 RESID 138 (H): 1.226 0.362 ----- -2.716 -1.822 0.097 RESID 139 (R): 3.623 0.488 ----- -1.954 -0.097 0.577 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 121 Average Difference: 0.235 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 131 Average Difference: -0.076 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 128 Average Difference: -0.299 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 0.789 ppm Count: 104 Average Difference: 0.053 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 123 Average Difference: -0.246 +/- 0.398 ppm